# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TM071_2
_database_code_depnum_ccdc_archive 'CCDC 1503965'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Low-resolution reflection data used, see _publ_section_
          exptl_refinement
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      50.61 Degree
RESPONSE: Low-resolution reflection data used, see _publ_section_
          exptl_refinement
;
# end Validation Reply Form
# CHEMICAL DATA

_chemical_formula_sum            'C36 H48 S3'
_chemical_formula_moiety         'C36 H48 S3'
_chemical_formula_weight         576.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.6675(11)
_cell_length_b                   6.1022(8)
_cell_length_c                   69.473(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.129(8)
_cell_angle_gamma                90.0000
_cell_volume                     3248.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4637
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      72.00
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            21664
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_theta_max         50.61
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_full        50.61
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3384
_reflns_number_gt                1892
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1019
_refine_ls_wR_factor_ref         0.2571
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3384
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.3643(3) 0.1708(4) 0.24351(3) 0.0831(8) Uani 1 4 0 d . . .
S2 S 0.2888(3) 0.4689(4) 0.31842(3) 0.0862(8) Uani 1 4 0 d . . .
S3 S 0.3288(3) 0.5427(4) 0.17002(3) 0.0911(9) Uani 1 4 0 d . . .
C1 C 0.3119(10) 0.3075(13) 0.28090(14) 0.072(2) Uani 1 4 0 d . . .
C2 C 0.2910(10) 0.3379(14) 0.26123(13) 0.071(2) Uani 1 4 0 d . . .
C3 C 0.2135(9) 0.5404(14) 0.25389(13) 0.066(2) Uani 1 4 0 d . . .
C4 C 0.1599(10) 0.6929(13) 0.26699(13) 0.069(2) Uani 1 4 0 d . . .
C5 C 0.1815(10) 0.6645(13) 0.28653(12) 0.064(2) Uani 1 4 0 d . . .
C6 C 0.2621(10) 0.4638(13) 0.29376(11) 0.065(2) Uani 1 4 0 d . . .
C7 C 0.1492(11) 0.8043(13) 0.30209(13) 0.074(2) Uani 1 4 0 d . . .
C8 C 0.1947(10) 0.7336(13) 0.31972(13) 0.070(2) Uani 1 4 0 d . . .
C9 C 0.3407(11) 0.3482(14) 0.20648(14) 0.078(3) Uani 1 4 0 d . . .
C10 C 0.3090(10) 0.3647(13) 0.22553(13) 0.072(2) Uani 1 4 0 d . . .
C11 C 0.2235(10) 0.5514(14) 0.23329(13) 0.065(2) Uani 1 4 0 d . . .
C12 C 0.1738(10) 0.7187(13) 0.22070(13) 0.065(2) Uani 1 4 0 d . . .
C13 C 0.2085(10) 0.7081(14) 0.20139(13) 0.069(2) Uani 1 4 0 d . . .
C14 C 0.2956(10) 0.5196(14) 0.19385(12) 0.073(2) Uani 1 4 0 d . . .
C15 C 0.1802(10) 0.8606(13) 0.18618(13) 0.073(2) Uani 1 4 0 d . . .
C16 C 0.2321(11) 0.8034(13) 0.16893(13) 0.075(2) Uani 1 4 0 d . . .
C17 C 0.1812(11) 0.8392(14) 0.33872(13) 0.087(3) Uani 1 4 0 d . . .
C18 C 0.3212(12) 0.7787(15) 0.35400(13) 0.095(3) Uani 1 4 0 d . . .
C19 C 0.3383(14) 0.9353(16) 0.37068(14) 0.106(3) Uani 1 4 0 d . . .
C20 C 0.4931(14) 0.8847(18) 0.38420(14) 0.115(3) Uani 1 4 0 d . . .
C21 C 0.5200(16) 1.0424(19) 0.40085(15) 0.135(4) Uani 1 4 0 d . . .
C22 C 0.6749(15) 0.997(2) 0.41428(16) 0.140(4) Uani 1 4 0 d . . .
C23 C 0.6968(17) 1.152(2) 0.43082(17) 0.149(4) Uani 1 4 0 d . . .
C24 C 0.8515(18) 1.106(2) 0.44405(17) 0.160(5) Uani 1 4 0 d . . .
C25 C 0.8674(19) 1.257(3) 0.4611(2) 0.190(6) Uani 1 4 0 d . . .
C26 C 1.023(2) 1.210(3) 0.47487(19) 0.214(7) Uani 1 4 0 d . . .
C27 C 0.2233(12) 0.9224(14) 0.15026(13) 0.089(3) Uani 1 4 0 d . . .
C28 C 0.0823(13) 0.8489(15) 0.13584(13) 0.098(3) Uani 1 4 0 d . . .
C29 C 0.0706(14) 0.9876(16) 0.11771(14) 0.108(3) Uani 1 4 0 d . . .
C30 C -0.0771(15) 0.9304(18) 0.10364(15) 0.119(3) Uani 1 4 0 d . . .
C31 C -0.0964(16) 1.0822(19) 0.08622(15) 0.127(4) Uani 1 4 0 d . . .
C32 C -0.2531(16) 1.031(2) 0.07279(16) 0.139(4) Uani 1 4 0 d . . .
C33 C -0.2734(18) 1.180(2) 0.05575(16) 0.155(5) Uani 1 4 0 d . . .
C34 C -0.4289(19) 1.137(2) 0.04271(17) 0.162(5) Uani 1 4 0 d . . .
C35 C -0.452(2) 1.286(2) 0.02554(19) 0.198(7) Uani 1 4 0 d . . .
C36 C -0.618(2) 1.245(3) 0.0134(2) 0.223(8) Uani 1 4 0 d . . .
H1 H 0.36179 0.17775 0.28549 0.0864 Uiso 1 4 0 calc . . .
H4 H 0.10708 0.8208 0.26244 0.0828 Uiso 1 4 0 calc . . .
H7 H 0.09793 0.94108 0.30016 0.0884 Uiso 1 4 0 calc . . .
H9 H 0.39291 0.22263 0.20178 0.0938 Uiso 1 4 0 calc . . .
H12 H 0.11631 0.84026 0.22541 0.0786 Uiso 1 4 0 calc . . .
H15 H 0.12709 0.99519 0.18831 0.0871 Uiso 1 4 0 calc . . .
H17A H 0.06816 0.8029 0.3437 0.1044 Uiso 1 4 0 calc . . .
H17B H 0.18396 0.99674 0.33689 0.1044 Uiso 1 4 0 calc . . .
H18A H 0.29568 0.63416 0.35898 0.1139 Uiso 1 4 0 calc . . .
H18B H 0.43305 0.77021 0.34792 0.1139 Uiso 1 4 0 calc . . .
H19A H 0.23239 0.93036 0.37786 0.1278 Uiso 1 4 0 calc . . .
H19B H 0.35069 1.08308 0.36575 0.1278 Uiso 1 4 0 calc . . .
H20A H 0.47824 0.73837 0.38939 0.1381 Uiso 1 4 0 calc . . .
H20B H 0.59801 0.88352 0.37684 0.1381 Uiso 1 4 0 calc . . .
H21A H 0.53191 1.18888 0.39566 0.1621 Uiso 1 4 0 calc . . .
H21B H 0.41552 1.04117 0.40835 0.1621 Uiso 1 4 0 calc . . .
H22A H 0.66436 0.84994 0.41932 0.1683 Uiso 1 4 0 calc . . .
H22B H 0.77972 1.00228 0.4069 0.1683 Uiso 1 4 0 calc . . .
H23A H 0.59211 1.14691 0.43821 0.1786 Uiso 1 4 0 calc . . .
H23B H 0.70788 1.29903 0.4258 0.1786 Uiso 1 4 0 calc . . .
H24A H 0.95655 1.11555 0.43682 0.1921 Uiso 1 4 0 calc . . .
H24B H 0.84271 0.9556 0.44873 0.1921 Uiso 1 4 0 calc . . .
H25A H 0.76137 1.24759 0.46826 0.2283 Uiso 1 4 0 calc . . .
H25B H 0.87703 1.40608 0.45644 0.2283 Uiso 1 4 0 calc . . .
H26A H 1.01816 1.30372 0.4859 0.2571 Uiso 1 4 0 calc . . .
H26B H 1.12946 1.23595 0.46838 0.2571 Uiso 1 4 0 calc . . .
H26C H 1.01927 1.0594 0.47893 0.2571 Uiso 1 4 0 calc . . .
H27A H 0.33494 0.90813 0.14438 0.1069 Uiso 1 4 0 calc . . .
H27B H 0.20532 1.07675 0.15292 0.1069 Uiso 1 4 0 calc . . .
H28A H -0.02952 0.85282 0.14189 0.1181 Uiso 1 4 0 calc . . .
H28B H 0.10476 0.69822 0.13223 0.1181 Uiso 1 4 0 calc . . .
H29A H 0.05794 1.13978 0.12141 0.1298 Uiso 1 4 0 calc . . .
H29B H 0.1795 0.97426 0.11115 0.1298 Uiso 1 4 0 calc . . .
H30A H -0.18568 0.93195 0.11038 0.1428 Uiso 1 4 0 calc . . .
H30B H -0.05971 0.78183 0.09904 0.1428 Uiso 1 4 0 calc . . .
H31A H 0.00913 1.07327 0.07896 0.1527 Uiso 1 4 0 calc . . .
H31B H -0.10666 1.23178 0.09077 0.1527 Uiso 1 4 0 calc . . .
H32A H -0.24176 0.88132 0.06818 0.1670 Uiso 1 4 0 calc . . .
H32B H -0.35791 1.0383 0.0801 0.1670 Uiso 1 4 0 calc . . .
H33A H -0.27977 1.32987 0.06041 0.1860 Uiso 1 4 0 calc . . .
H33B H -0.16903 1.16898 0.04828 0.1860 Uiso 1 4 0 calc . . .
H34A H -0.53262 1.14694 0.05027 0.1951 Uiso 1 4 0 calc . . .
H34B H -0.42172 0.98705 0.0381 0.1951 Uiso 1 4 0 calc . . .
H35A H -0.35264 1.26881 0.01749 0.2370 Uiso 1 4 0 calc . . .
H35B H -0.45298 1.43648 0.03006 0.2370 Uiso 1 4 0 calc . . .
H36A H -0.62113 1.0941 0.00932 0.2678 Uiso 1 4 0 calc . . .
H36B H -0.62045 1.33844 0.00235 0.2678 Uiso 1 4 0 calc . . .
H36C H -0.71807 1.27409 0.02096 0.2678 Uiso 1 4 0 calc . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C2 1.710(9) yes . .
S1 C10 1.761(9) yes . .
S2 C6 1.718(8) yes . .
S2 C8 1.773(8) yes . .
S3 C14 1.690(9) yes . .
S3 C16 1.756(9) yes . .
C1 C2 1.383(13) yes . .
C1 C6 1.371(12) yes . .
C2 C3 1.455(12) yes . .
C3 C4 1.375(12) yes . .
C3 C11 1.438(13) yes . .
C4 C5 1.372(12) yes . .
C5 C6 1.453(11) yes . .
C5 C7 1.406(12) yes . .
C7 C8 1.333(12) yes . .
C8 C17 1.476(13) yes . .
C9 C10 1.358(13) yes . .
C9 C14 1.401(12) yes . .
C10 C11 1.429(12) yes . .
C11 C12 1.389(12) yes . .
C12 C13 1.379(13) yes . .
C13 C14 1.438(12) yes . .
C13 C15 1.419(12) yes . .
C15 C16 1.323(13) yes . .
C16 C27 1.486(13) yes . .
C17 C18 1.527(12) yes . .
C18 C19 1.504(13) yes . .
C19 C20 1.518(14) yes . .
C20 C21 1.513(15) yes . .
C21 C22 1.509(16) yes . .
C22 C23 1.490(17) yes . .
C23 C24 1.499(18) yes . .
C24 C25 1.505(19) yes . .
C25 C26 1.53(2) yes . .
C27 C28 1.514(13) yes . .
C28 C29 1.517(13) yes . .
C29 C30 1.509(15) yes . .
C30 C31 1.527(15) yes . .
C31 C32 1.526(16) yes . .
C32 C33 1.498(17) yes . .
C33 C34 1.494(19) yes . .
C34 C35 1.504(19) yes . .
C35 C36 1.52(2) yes . .
C1 H1 0.930(8) no . .
C4 H4 0.930(8) no . .
C7 H7 0.930(8) no . .
C9 H9 0.929(9) no . .
C12 H12 0.929(8) no . .
C15 H15 0.931(8) no . .
C17 H17A 0.970(9) no . .
C17 H17B 0.970(9) no . .
C18 H18A 0.970(9) no . .
C18 H18B 0.971(9) no . .
C19 H19A 0.969(10) no . .
C19 H19B 0.970(10) no . .
C20 H20A 0.971(11) no . .
C20 H20B 0.969(10) no . .
C21 H21A 0.969(12) no . .
C21 H21B 0.972(12) no . .
C22 H22A 0.969(13) no . .
C22 H22B 0.969(12) no . .
C23 H23A 0.969(13) no . .
C23 H23B 0.970(13) no . .
C24 H24A 0.967(13) no . .
C24 H24B 0.975(14) no . .
C25 H25A 0.970(15) no . .
C25 H25B 0.970(15) no . .
C26 H26A 0.959(15) no . .
C26 H26B 0.960(16) no . .
C26 H26C 0.960(17) no . .
C27 H27A 0.966(9) no . .
C27 H27B 0.971(9) no . .
C28 H28A 0.969(10) no . .
C28 H28B 0.970(9) no . .
C29 H29A 0.969(10) no . .
C29 H29B 0.969(10) no . .
C30 H30A 0.970(11) no . .
C30 H30B 0.972(11) no . .
C31 H31A 0.971(12) no . .
C31 H31B 0.970(11) no . .
C32 H32A 0.972(12) no . .
C32 H32B 0.968(12) no . .
C33 H33A 0.969(13) no . .
C33 H33B 0.973(13) no . .
C34 H34A 0.971(14) no . .
C34 H34B 0.973(14) no . .
C35 H35A 0.966(16) no . .
C35 H35B 0.972(15) no . .
C36 H36A 0.962(16) no . .
C36 H36B 0.959(15) no . .
C36 H36C 0.959(17) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 S1 C10 91.9(4) yes . . .
C6 S2 C8 91.9(4) yes . . .
C14 S3 C16 92.2(4) yes . . .
C2 C1 C6 121.7(8) yes . . .
S1 C2 C1 127.0(6) yes . . .
S1 C2 C3 113.3(7) yes . . .
C1 C2 C3 119.4(8) yes . . .
C2 C3 C4 118.1(8) yes . . .
C2 C3 C11 110.6(7) yes . . .
C4 C3 C11 131.0(8) yes . . .
C3 C4 C5 122.8(8) yes . . .
C4 C5 C6 118.8(7) yes . . .
C4 C5 C7 131.7(8) yes . . .
C6 C5 C7 109.3(7) yes . . .
S2 C6 C1 129.6(7) yes . . .
S2 C6 C5 111.3(6) yes . . .
C1 C6 C5 119.1(7) yes . . .
C5 C7 C8 117.6(7) yes . . .
S2 C8 C7 109.9(6) yes . . .
S2 C8 C17 119.0(6) yes . . .
C7 C8 C17 131.0(8) yes . . .
C10 C9 C14 120.4(8) yes . . .
S1 C10 C9 126.4(7) yes . . .
S1 C10 C11 111.7(7) yes . . .
C9 C10 C11 121.9(8) yes . . .
C3 C11 C10 112.4(7) yes . . .
C3 C11 C12 129.6(8) yes . . .
C10 C11 C12 117.9(8) yes . . .
C11 C12 C13 121.3(8) yes . . .
C12 C13 C14 120.1(8) yes . . .
C12 C13 C15 131.6(8) yes . . .
C14 C13 C15 108.3(8) yes . . .
S3 C14 C9 129.3(7) yes . . .
S3 C14 C13 112.3(6) yes . . .
C9 C14 C13 118.5(8) yes . . .
C13 C15 C16 117.3(8) yes . . .
S3 C16 C15 109.9(6) yes . . .
S3 C16 C27 119.1(6) yes . . .
C15 C16 C27 131.0(8) yes . . .
C8 C17 C18 116.4(7) yes . . .
C17 C18 C19 114.9(8) yes . . .
C18 C19 C20 113.0(8) yes . . .
C19 C20 C21 115.1(9) yes . . .
C20 C21 C22 116.0(10) yes . . .
C21 C22 C23 115.1(10) yes . . .
C22 C23 C24 114.7(11) yes . . .
C23 C24 C25 114.1(12) yes . . .
C24 C25 C26 114.5(12) yes . . .
C16 C27 C28 116.2(7) yes . . .
C27 C28 C29 113.7(8) yes . . .
C28 C29 C30 115.4(9) yes . . .
C29 C30 C31 114.9(9) yes . . .
C30 C31 C32 114.3(10) yes . . .
C31 C32 C33 114.5(10) yes . . .
C32 C33 C34 115.4(11) yes . . .
C33 C34 C35 116.2(12) yes . . .
C34 C35 C36 114.1(13) yes . . .
C2 C1 H1 119.0(9) no . . .
C6 C1 H1 119.3(9) no . . .
C3 C4 H4 118.7(9) no . . .
C5 C4 H4 118.5(8) no . . .
C5 C7 H7 121.3(9) no . . .
C8 C7 H7 121.2(9) no . . .
C10 C9 H9 119.9(9) no . . .
C14 C9 H9 119.7(9) no . . .
C11 C12 H12 119.2(9) no . . .
C13 C12 H12 119.4(8) no . . .
C13 C15 H15 121.1(9) no . . .
C16 C15 H15 121.6(9) no . . .
C8 C17 H17A 108.2(8) no . . .
C8 C17 H17B 108.2(8) no . . .
C18 C17 H17A 108.1(8) no . . .
C18 C17 H17B 108.2(8) no . . .
H17A C17 H17B 107.3(8) no . . .
C17 C18 H18A 108.8(8) no . . .
C17 C18 H18B 108.7(8) no . . .
C19 C18 H18A 108.4(8) no . . .
C19 C18 H18B 108.4(8) no . . .
H18A C18 H18B 107.5(9) no . . .
C18 C19 H19A 109.0(9) no . . .
C18 C19 H19B 109.0(9) no . . .
C20 C19 H19A 109.0(9) no . . .
C20 C19 H19B 108.9(9) no . . .
H19A C19 H19B 107.8(10) no . . .
C19 C20 H20A 108.5(9) no . . .
C19 C20 H20B 108.7(9) no . . .
C21 C20 H20A 108.4(9) no . . .
C21 C20 H20B 108.4(9) no . . .
H20A C20 H20B 107.5(10) no . . .
C20 C21 H21A 108.3(9) no . . .
C20 C21 H21B 108.3(10) no . . .
C22 C21 H21A 108.4(11) no . . .
C22 C21 H21B 108.2(9) no . . .
H21A C21 H21B 107.3(11) no . . .
C21 C22 H22A 108.6(10) no . . .
C21 C22 H22B 108.4(10) no . . .
C23 C22 H22A 108.4(10) no . . .
C23 C22 H22B 108.4(11) no . . .
H22A C22 H22B 107.6(12) no . . .
C22 C23 H23A 108.6(11) no . . .
C22 C23 H23B 108.5(11) no . . .
C24 C23 H23A 108.8(11) no . . .
C24 C23 H23B 108.4(12) no . . .
H23A C23 H23B 107.6(13) no . . .
C23 C24 H24A 109.0(11) no . . .
C23 C24 H24B 108.5(12) no . . .
C25 C24 H24A 109.0(12) no . . .
C25 C24 H24B 108.6(11) no . . .
H24A C24 H24B 107.5(13) no . . .
C24 C25 H25A 108.7(13) no . . .
C24 C25 H25B 108.5(12) no . . .
C26 C25 H25A 108.6(12) no . . .
C26 C25 H25B 108.7(13) no . . .
H25A C25 H25B 107.6(15) no . . .
C25 C26 H26A 109.5(15) no . . .
C25 C26 H26B 109.4(12) no . . .
C25 C26 H26C 109.4(14) no . . .
H26A C26 H26B 109.5(16) no . . .
H26A C26 H26C 109.5(13) no . . .
H26B C26 H26C 109.5(17) no . . .
C16 C27 H27A 108.2(8) no . . .
C16 C27 H27B 108.1(8) no . . .
C28 C27 H27A 108.4(8) no . . .
C28 C27 H27B 108.1(8) no . . .
H27A C27 H27B 107.6(9) no . . .
C27 C28 H28A 109.1(8) no . . .
C27 C28 H28B 108.8(8) no . . .
C29 C28 H28A 108.7(8) no . . .
C29 C28 H28B 108.6(8) no . . .
H28A C28 H28B 107.7(9) no . . .
C28 C29 H29A 108.5(9) no . . .
C28 C29 H29B 108.5(9) no . . .
C30 C29 H29A 108.2(9) no . . .
C30 C29 H29B 108.4(9) no . . .
H29A C29 H29B 107.6(10) no . . .
C29 C30 H30A 108.8(9) no . . .
C29 C30 H30B 108.6(10) no . . .
C31 C30 H30A 108.5(10) no . . .
C31 C30 H30B 108.4(9) no . . .
H30A C30 H30B 107.4(11) no . . .
C30 C31 H31A 108.6(10) no . . .
C30 C31 H31B 108.6(9) no . . .
C32 C31 H31A 108.9(9) no . . .
C32 C31 H31B 108.7(10) no . . .
H31A C31 H31B 107.5(11) no . . .
C31 C32 H32A 108.4(10) no . . .
C31 C32 H32B 108.7(10) no . . .
C33 C32 H32A 108.6(10) no . . .
C33 C32 H32B 108.8(11) no . . .
H32A C32 H32B 107.6(12) no . . .
C32 C33 H33A 108.3(10) no . . .
C32 C33 H33B 108.3(12) no . . .
C34 C33 H33A 108.7(12) no . . .
C34 C33 H33B 108.5(10) no . . .
H33A C33 H33B 107.4(13) no . . .
C33 C34 H34A 108.2(11) no . . .
C33 C34 H34B 108.2(12) no . . .
C35 C34 H34A 108.6(13) no . . .
C35 C34 H34B 108.3(11) no . . .
H34A C34 H34B 107.1(14) no . . .
C34 C35 H35A 108.9(14) no . . .
C34 C35 H35B 108.5(12) no . . .
C36 C35 H35A 108.9(12) no . . .
C36 C35 H35B 108.4(14) no . . .
H35A C35 H35B 107.8(15) no . . .
C35 C36 H36A 109.3(15) no . . .
C35 C36 H36B 109.5(15) no . . .
C35 C36 H36C 109.7(13) no . . .
H36A C36 H36B 109.4(14) no . . .
H36A C36 H36C 109.4(16) no . . .
H36B C36 H36C 109.7(16) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C10 C9 175.9(7) no . . . .
C2 S1 C10 C11 -3.9(5) no . . . .
C10 S1 C2 C1 -170.9(6) no . . . .
C10 S1 C2 C3 3.3(5) no . . . .
C6 S2 C8 C7 -0.2(5) no . . . .
C6 S2 C8 C17 -179.2(5) no . . . .
C8 S2 C6 C1 176.9(7) no . . . .
C8 S2 C6 C5 0.1(5) no . . . .
C14 S3 C16 C15 0.0(6) no . . . .
C14 S3 C16 C27 179.0(6) no . . . .
C16 S3 C14 C9 -179.1(7) no . . . .
C16 S3 C14 C13 0.7(6) no . . . .
C2 C1 C6 S2 -175.1(6) no . . . .
C2 C1 C6 C5 1.5(11) no . . . .
C6 C1 C2 S1 173.5(6) no . . . .
C6 C1 C2 C3 -0.3(11) no . . . .
S1 C2 C3 C4 -176.1(5) no . . . .
S1 C2 C3 C11 -1.9(8) no . . . .
C1 C2 C3 C4 -1.5(10) no . . . .
C1 C2 C3 C11 172.8(6) no . . . .
C2 C3 C4 C5 2.0(11) no . . . .
C2 C3 C11 C10 -1.1(9) no . . . .
C2 C3 C11 C12 -176.4(7) no . . . .
C4 C3 C11 C10 172.2(7) no . . . .
C4 C3 C11 C12 -3.2(14) no . . . .
C11 C3 C4 C5 -170.8(7) no . . . .
C3 C4 C5 C6 -0.9(11) no . . . .
C3 C4 C5 C7 174.4(7) no . . . .
C4 C5 C6 S2 176.3(6) no . . . .
C4 C5 C6 C1 -0.9(10) no . . . .
C4 C5 C7 C8 -175.7(7) no . . . .
C6 C5 C7 C8 -0.1(9) no . . . .
C7 C5 C6 S2 -0.0(8) no . . . .
C7 C5 C6 C1 -177.2(6) no . . . .
C5 C7 C8 S2 0.2(9) no . . . .
C5 C7 C8 C17 179.1(7) no . . . .
S2 C8 C17 C18 29.9(9) no . . . .
C7 C8 C17 C18 -148.8(8) no . . . .
C10 C9 C14 S3 177.2(7) no . . . .
C10 C9 C14 C13 -2.7(11) no . . . .
C14 C9 C10 S1 -177.4(6) no . . . .
C14 C9 C10 C11 2.3(12) no . . . .
S1 C10 C11 C3 3.5(8) no . . . .
S1 C10 C11 C12 179.4(5) no . . . .
C9 C10 C11 C3 -176.3(7) no . . . .
C9 C10 C11 C12 -0.4(11) no . . . .
C3 C11 C12 C13 173.9(7) no . . . .
C10 C11 C12 C13 -1.3(11) no . . . .
C11 C12 C13 C14 0.9(11) no . . . .
C11 C12 C13 C15 -176.0(7) no . . . .
C12 C13 C14 S3 -178.8(6) no . . . .
C12 C13 C14 C9 1.1(11) no . . . .
C12 C13 C15 C16 178.5(7) no . . . .
C14 C13 C15 C16 1.4(10) no . . . .
C15 C13 C14 S3 -1.3(8) no . . . .
C15 C13 C14 C9 178.6(6) no . . . .
C13 C15 C16 S3 -0.9(10) no . . . .
C13 C15 C16 C27 -179.6(7) no . . . .
S3 C16 C27 C28 77.9(8) no . . . .
C15 C16 C27 C28 -103.4(10) no . . . .
C8 C17 C18 C19 161.9(7) no . . . .
C17 C18 C19 C20 -172.9(7) no . . . .
C18 C19 C20 C21 177.9(7) no . . . .
C19 C20 C21 C22 -179.0(8) no . . . .
C20 C21 C22 C23 -178.7(8) no . . . .
C21 C22 C23 C24 -179.8(9) no . . . .
C22 C23 C24 C25 -177.6(9) no . . . .
C23 C24 C25 C26 179.1(10) no . . . .
C16 C27 C28 C29 175.5(7) no . . . .
C27 C28 C29 C30 -175.5(7) no . . . .
C28 C29 C30 C31 175.4(7) no . . . .
C29 C30 C31 C32 -176.4(8) no . . . .
C30 C31 C32 C33 179.5(8) no . . . .
C31 C32 C33 C34 -178.3(9) no . . . .
C32 C33 C34 C35 179.9(10) no . . . .
C33 C34 C35 C36 -176.2(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S2 C18 3.114(9) no . .
S3 C28 3.517(9) no . .
C1 C4 2.782(11) no . .
C2 C5 2.806(12) no . .
C3 C6 2.820(12) no . .
C4 C12 3.225(13) no . .
C9 C12 2.797(12) no . .
C10 C13 2.775(12) no . .
C11 C14 2.822(12) no . .
C15 C28 3.550(13) no . .
S1 C2 3.359(8) no . 2_645
S1 C3 3.332(8) no . 2_645
S1 C11 3.569(8) no . 2_645
S1 C12 3.476(8) no . 1_545
S3 C18 3.594(10) no . 2_645
C2 S1 3.359(8) no . 2_655
C3 S1 3.332(8) no . 2_655
C9 C15 3.497(12) no . 1_545
C11 S1 3.569(8) no . 2_655
C12 S1 3.476(8) no . 1_565
C15 C9 3.497(12) no . 1_565
C18 S3 3.594(10) no . 2_655
S1 H1 2.918(2) no . .
S1 H9 2.933(2) no . .
S2 H1 2.966(2) no . .
S2 H7 3.452(2) no . .
S2 H17A 3.213(2) no . .
S2 H17B 3.570(2) no . .
S2 H18A 2.991(2) no . .
S2 H18B 2.938(2) no . .
S3 H9 2.974(2) no . .
S3 H15 3.432(2) no . .
S3 H27A 2.855(2) no . .
S3 H27B 3.584(2) no . .
S3 H28B 3.226(2) no . .
C2 H4 3.269(8) no . .
C3 H1 3.290(9) no . .
C3 H12 2.776(9) no . .
C4 H7 2.813(9) no . .
C4 H12 3.032(9) no . .
C5 H1 3.278(8) no . .
C6 H4 3.271(8) no . .
C6 H7 3.210(8) no . .
C7 H4 2.763(9) no . .
C7 H17A 2.979(9) no . .
C7 H17B 2.692(9) no . .
C8 H18A 2.872(9) no . .
C8 H18B 2.639(8) no . .
C10 H12 3.256(8) no . .
C11 H4 2.781(9) no . .
C11 H9 3.273(9) no . .
C12 H4 3.028(9) no . .
C12 H15 2.825(9) no . .
C13 H9 3.282(9) no . .
C14 H12 3.278(8) no . .
C14 H15 3.194(8) no . .
C15 H12 2.790(9) no . .
C15 H27A 3.191(9) no . .
C15 H27B 2.674(9) no . .
C15 H28A 3.419(9) no . .
C16 H28A 2.713(8) no . .
C16 H28B 2.771(9) no . .
C17 H7 2.801(9) no . .
C17 H19A 2.789(9) no . .
C17 H19B 2.693(9) no . .
C18 H20A 2.708(9) no . .
C18 H20B 2.680(9) no . .
C19 H17A 2.858(10) no . .
C19 H17B 2.616(10) no . .
C19 H21A 2.724(10) no . .
C19 H21B 2.739(10) no . .
C20 H18A 2.739(10) no . .
C20 H18B 2.639(10) no . .
C20 H22A 2.736(10) no . .
C20 H22B 2.752(10) no . .
C21 H19A 2.760(11) no . .
C21 H19B 2.731(11) no . .
C21 H23A 2.710(10) no . .
C21 H23B 2.710(11) no . .
C22 H20A 2.750(12) no . .
C22 H20B 2.735(11) no . .
C22 H24A 2.718(11) no . .
C22 H24B 2.687(11) no . .
C23 H21A 2.718(12) no . .
C23 H21B 2.700(12) no . .
C23 H25A 2.694(12) no . .
C23 H25B 2.703(13) no . .
C24 H22A 2.695(13) no . .
C24 H22B 2.694(12) no . .
C24 H26A 3.357(12) no . .
C24 H26B 2.787(13) no . .
C24 H26C 2.716(12) no . .
C25 H23A 2.682(14) no . .
C25 H23B 2.713(14) no . .
C26 H24A 2.734(13) no . .
C26 H24B 2.725(15) no . .
C27 H15 2.806(9) no . .
C27 H29A 2.682(9) no . .
C27 H29B 2.744(9) no . .
C28 H30A 2.709(9) no . .
C28 H30B 2.772(9) no . .
C29 H27A 2.738(10) no . .
C29 H27B 2.676(10) no . .
C29 H31A 2.766(10) no . .
C29 H31B 2.717(10) no . .
C30 H28A 2.711(10) no . .
C30 H28B 2.773(11) no . .
C30 H32A 2.742(10) no . .
C30 H32B 2.735(11) no . .
C31 H29A 2.699(11) no . .
C31 H29B 2.764(11) no . .
C31 H33A 2.700(11) no . .
C31 H33B 2.726(10) no . .
C32 H30A 2.711(11) no . .
C32 H30B 2.763(12) no . .
C32 H34A 2.701(12) no . .
C32 H34B 2.706(11) no . .
C33 H31A 2.732(13) no . .
C33 H31B 2.724(12) no . .
C33 H35A 2.758(11) no . .
C33 H35B 2.709(12) no . .
C34 H32A 2.728(13) no . .
C34 H32B 2.702(12) no . .
C34 H36A 2.714(12) no . .
C34 H36B 3.350(13) no . .
C34 H36C 2.765(14) no . .
C35 H33A 2.728(14) no . .
C35 H33B 2.729(15) no . .
C36 H34A 2.686(14) no . .
C36 H34B 2.737(16) no . .
H4 H7 2.7248(4) no . .
H4 H12 2.5789(4) no . .
H7 H17A 3.1566(4) no . .
H7 H17B 2.6338(4) no . .
H12 H15 2.7495(4) no . .
H15 H27A 3.5352(4) no . .
H15 H27B 2.6004(3) no . .
H15 H28A 3.5084(5) no . .
H17A H18A 2.2567(2) no . .
H17A H18B 2.8094(4) no . .
H17A H19A 2.7569(3) no . .
H17A H19B 3.1171(3) no . .
H17B H18A 2.8083(3) no . .
H17B H18B 2.4570(3) no . .
H17B H19A 2.8853(4) no . .
H17B H19B 2.3961(3) no . .
H18A H19A 2.2957(2) no . .
H18A H19B 2.8087(4) no . .
H18A H20A 2.5705(3) no . .
H18A H20B 3.0025(3) no . .
H18B H19A 2.8083(3) no . .
H18B H19B 2.3741(2) no . .
H18B H20A 2.8955(4) no . .
H18B H20B 2.4343(3) no . .
H19A H20A 2.3357(2) no . .
H19A H20B 2.8214(4) no . .
H19A H21A 3.0135(3) no . .
H19A H21B 2.5874(3) no . .
H19B H20A 2.8212(3) no . .
H19B H20B 2.3588(2) no . .
H19B H21A 2.5398(3) no . .
H19B H21B 2.9937(4) no . .
H20A H21A 2.8113(4) no . .
H20A H21B 2.3297(2) no . .
H20A H22A 2.5697(3) no . .
H20A H22B 3.0344(3) no . .
H20B H21A 2.3426(2) no . .
H20B H21B 2.8112(3) no . .
H20B H22A 2.9831(4) no . .
H20B H22B 2.5713(3) no . .
H21A H22A 2.8084(3) no . .
H21A H22B 2.3252(3) no . .
H21A H23A 2.9859(4) no . .
H21A H23B 2.5391(3) no . .
H21B H22A 2.3398(3) no . .
H21B H22B 2.8081(4) no . .
H21B H23A 2.5188(3) no . .
H21B H23B 2.9612(3) no . .
H22A H23A 2.3167(2) no . .
H22A H23B 2.7951(4) no . .
H22A H24A 2.9870(3) no . .
H22A H24B 2.5006(3) no . .
H22B H23A 2.7950(3) no . .
H22B H23B 2.3152(2) no . .
H22B H24A 2.5352(3) no . .
H22B H24B 2.9420(4) no . .
H23A H24A 2.8061(4) no . .
H23A H24B 2.3420(3) no . .
H23A H25A 2.4937(3) no . .
H23A H25B 2.9449(3) no . .
H23B H24A 2.3166(3) no . .
H23B H24B 2.8064(3) no . .
H23B H25A 2.9796(4) no . .
H23B H25B 2.5367(3) no . .
H24A H25A 2.8112(3) no . .
H24A H25B 2.3312(2) no . .
H24A H26B 2.6247(3) no . .
H24A H26C 2.9669(4) no . .
H24B H25A 2.3383(2) no . .
H24B H25B 2.8111(4) no . .
H24B H26A 3.5683(3) no . .
H24B H26B 3.0662(3) no . .
H24B H26C 2.5347(3) no . .
H25A H26A 2.3058(3) no . .
H25A H26B 2.8229(4) no . .
H25A H26C 2.3811(3) no . .
H25B H26A 2.3634(3) no . .
H25B H26B 2.3222(3) no . .
H25B H26C 2.8248(3) no . .
H27A H28A 2.8137(4) no . .
H27A H28B 2.3146(2) no . .
H27A H29A 2.9671(3) no . .
H27A H29B 2.5901(3) no . .
H27B H28A 2.3652(2) no . .
H27B H28B 2.8131(3) no . .
H27B H29A 2.4563(3) no . .
H27B H29B 2.9679(4) no . .
H28A H29A 2.3688(2) no . .
H28A H29B 2.8165(3) no . .
H28A H30A 2.5028(3) no . .
H28A H30B 3.0087(4) no . .
H28B H29A 2.8168(3) no . .
H28B H29B 2.3179(2) no . .
H28B H30A 3.0078(3) no . .
H28B H30B 2.6365(3) no . .
H29A H30A 2.3619(2) no . .
H29A H30B 2.8100(3) no . .
H29A H31A 2.9867(4) no . .
H29A H31B 2.4979(3) no . .
H29B H30A 2.8104(4) no . .
H29B H30B 2.3100(2) no . .
H29B H31A 2.6183(3) no . .
H29B H31B 3.0096(3) no . .
H30A H31A 2.8252(3) no . .
H30A H31B 2.3732(2) no . .
H30A H32A 2.9634(4) no . .
H30A H32B 2.5267(3) no . .
H30B H31A 2.3328(2) no . .
H30B H31B 2.8254(4) no . .
H30B H32A 2.5867(3) no . .
H30B H32B 3.0307(3) no . .
H31A H32A 2.3508(3) no . .
H31A H32B 2.8264(4) no . .
H31A H33A 2.9677(3) no . .
H31A H33B 2.5561(3) no . .
H31B H32A 2.8264(3) no . .
H31B H32B 2.3555(3) no . .
H31B H33A 2.5221(3) no . .
H31B H33B 2.9974(4) no . .
H32A H33A 2.8030(4) no . .
H32A H33B 2.3154(2) no . .
H32A H34A 2.9905(3) no . .
H32A H34B 2.5442(3) no . .
H32B H33A 2.3360(2) no . .
H32B H33B 2.8032(3) no . .
H32B H34A 2.5145(3) no . .
H32B H34B 2.9572(4) no . .
H33A H34A 2.3237(3) no . .
H33A H34B 2.7996(3) no . .
H33A H35A 3.0362(4) no . .
H33A H35B 2.5347(3) no . .
H33B H34A 2.7996(4) no . .
H33B H34B 2.3205(3) no . .
H33B H35A 2.5894(3) no . .
H33B H35B 2.9668(3) no . .
H34A H35A 2.8066(3) no . .
H34A H35B 2.3515(2) no . .
H34A H36A 2.9180(4) no . .
H34A H36B 3.5687(5) no . .
H34A H36C 2.5603(3) no . .
H34B H35A 2.3115(2) no . .
H34B H35B 2.8073(4) no . .
H34B H36A 2.5564(3) no . .
H34B H36B 3.5787(3) no . .
H34B H36C 3.0738(3) no . .
H35A H36A 2.3685(3) no . .
H35A H36B 2.3115(3) no . .
H35A H36C 2.8214(4) no . .
H35B H36A 2.8223(3) no . .
H35B H36B 2.3514(3) no . .
H35B H36C 2.3276(3) no . .
S1 H4 3.221(2) no . 1_545
S1 H12 3.015(2) no . 1_545
S2 H9 3.252(2) no . 2_655
S2 H15 3.210(2) no . 2_545
S2 H17B 3.267(2) no . 1_545
S2 H28A 3.531(2) no . 2_545
S3 H17A 3.478(2) no . 2_545
S3 H18B 2.797(2) no . 2_645
S3 H19B 3.568(2) no . 2_645
S3 H20B 3.463(2) no . 2_645
S3 H27B 3.211(2) no . 1_545
C1 H4 3.575(8) no . 1_545
C1 H7 3.106(8) no . 1_545
C1 H9 3.575(8) no . 2_655
C1 H12 3.303(8) no . 2_545
C2 H4 3.459(8) no . 1_545
C2 H4 3.415(8) no . 2_545
C2 H12 3.291(8) no . 2_545
C3 H4 2.986(8) no . 2_545
C3 H12 3.198(8) no . 2_545
C4 H1 3.557(8) no . 1_565
C4 H12 3.079(8) no . 2_545
C5 H1 3.425(8) no . 1_565
C5 H9 3.352(7) no . 2_655
C5 H12 3.111(8) no . 2_545
C5 H15 3.167(8) no . 2_545
C6 H7 3.464(8) no . 1_545
C6 H9 3.086(8) no . 2_655
C6 H12 3.236(7) no . 2_545
C6 H15 3.282(8) no . 2_545
C7 H1 3.053(8) no . 1_565
C7 H9 3.566(8) no . 2_655
C7 H15 2.932(8) no . 2_545
C8 H9 3.548(8) no . 2_655
C8 H15 2.900(8) no . 2_545
C9 H1 3.076(8) no . 2_655
C9 H7 3.425(8) no . 2_545
C9 H15 2.960(9) no . 1_545
C10 H1 3.279(8) no . 2_655
C10 H4 3.338(8) no . 2_545
C10 H7 3.567(8) no . 2_545
C10 H12 3.525(8) no . 1_545
C11 H1 3.566(8) no . 2_655
C11 H4 2.924(8) no . 2_545
C11 H7 3.392(8) no . 2_545
C12 H4 3.478(8) no . 2_545
C12 H7 3.015(8) no . 2_545
C13 H1 3.391(8) no . 2_655
C13 H7 2.858(8) no . 2_545
C13 H9 3.443(9) no . 1_565
C14 H1 3.100(8) no . 2_655
C14 H7 3.098(8) no . 2_545
C14 H15 3.467(8) no . 1_545
C15 H7 3.486(8) no . 2_545
C15 H9 2.930(8) no . 1_565
C17 H27B 3.437(9) no . 2_545
C17 H28A 3.477(9) no . 2_545
C17 H29A 3.590(9) no . 2_545
C18 H27A 3.472(9) no . 2_645
C18 H28A 3.447(9) no . 2_545
C18 H29A 3.529(9) no . 2_545
C18 H30A 3.445(9) no . 2_545
C19 H28A 3.564(10) no . 2_555
C19 H29A 3.593(10) no . 2_545
C19 H30A 3.557(10) no . 2_545
C19 H30A 3.521(10) no . 2_555
C19 H31B 3.496(10) no . 2_545
C20 H29B 3.552(11) no . 2_645
C20 H32B 3.447(10) no . 2_545
C21 H30A 3.561(12) no . 2_555
C21 H32B 3.589(12) no . 2_545
C21 H32B 3.546(12) no . 2_555
C21 H33A 3.562(11) no . 2_545
C22 H30B 3.575(12) no . 2_655
C22 H31A 3.563(12) no . 2_645
C22 H34A 3.468(12) no . 2_545
C23 H31A 3.505(13) no . 2_655
C23 H32B 3.571(13) no . 2_555
C23 H34A 3.594(13) no . 2_545
C23 H34A 3.546(13) no . 2_555
C24 H31A 3.459(14) no . 2_655
C24 H32A 3.563(14) no . 2_655
C24 H36C 3.352(13) no . 2_545
C25 H31A 3.545(15) no . 2_655
C25 H33B 3.494(15) no . 2_655
C25 H34A 3.567(15) no . 2_555
C25 H36A 3.507(15) no . 2_555
C25 H36C 3.414(15) no . 2_545
C25 H36C 3.595(15) no . 2_555
C26 H33B 3.439(16) no . 2_655
C26 H36B 3.288(16) no . 4_775
C26 H36C 3.559(17) no . 2_545
C27 H17A 3.261(9) no . 2_555
C27 H18B 3.382(9) no . 2_655
C28 H17A 3.339(9) no . 2_555
C28 H17B 3.558(9) no . 2_545
C28 H18A 3.411(10) no . 2_555
C29 H17A 3.498(10) no . 2_555
C29 H18A 3.413(10) no . 2_555
C29 H19A 3.584(10) no . 2_555
C29 H20B 3.516(10) no . 2_655
C30 H18A 3.379(11) no . 2_555
C30 H19A 3.535(11) no . 2_545
C30 H19A 3.534(11) no . 2_555
C30 H21B 3.593(11) no . 2_545
C30 H22B 3.562(11) no . 2_645
C30 H24A 3.555(11) no . 2_645
C31 H19A 3.467(11) no . 2_555
C31 H20A 3.566(12) no . 2_555
C31 H22B 3.551(12) no . 2_655
C31 H23B 3.570(12) no . 2_645
C31 H24A 3.457(11) no . 2_645
C32 H20A 3.439(12) no . 2_555
C32 H21B 3.510(12) no . 2_545
C32 H23A 3.562(12) no . 2_545
C32 H24A 3.486(12) no . 2_645
C32 H26B 3.538(12) no . 2_645
C33 H21B 3.529(12) no . 2_555
C33 H25B 3.599(14) no . 2_645
C33 H26B 3.395(13) no . 2_645
C34 H22A 3.501(13) no . 2_555
C34 H23A 3.521(14) no . 2_545
C34 H25A 3.548(14) no . 2_545
C34 H26B 3.463(14) no . 2_645
C35 H23A 3.544(14) no . 2_555
C35 H36A 3.414(14) no . 3_475
C35 H36B 3.065(14) no . 3_485
C36 H24B 3.444(15) no . 2_555
C36 H25A 3.482(16) no . 2_545
C36 H25A 3.513(16) no . 2_555
C36 H25B 3.591(16) no . 2_545
C36 H26A 3.334(16) no . 4_374
C36 H36A 3.219(16) no . 3_475
C36 H36B 3.343(17) no . 3_485
H1 C4 3.557(8) no . 1_545
H1 C5 3.425(8) no . 1_545
H1 C7 3.053(8) no . 1_545
H1 C9 3.076(8) no . 2_645
H1 C10 3.279(8) no . 2_645
H1 C11 3.566(8) no . 2_645
H1 C13 3.391(8) no . 2_645
H1 C14 3.100(8) no . 2_645
H1 H4 3.3001(3) no . 1_545
H1 H7 2.7149(3) no . 1_545
H1 H9 3.4510(3) no . 2_645
H4 S1 3.221(2) no . 1_565
H4 C1 3.575(8) no . 1_565
H4 C2 3.459(8) no . 1_565
H4 C2 3.415(8) no . 2_555
H4 C3 2.986(8) no . 2_555
H4 C10 3.338(8) no . 2_555
H4 C11 2.924(8) no . 2_555
H4 C12 3.478(8) no . 2_555
H4 H1 3.3001(3) no . 1_565
H4 H12 3.5146(3) no . 2_545
H7 C1 3.106(8) no . 1_565
H7 C6 3.464(8) no . 1_565
H7 C9 3.425(8) no . 2_555
H7 C10 3.567(8) no . 2_555
H7 C11 3.392(8) no . 2_555
H7 C12 3.015(8) no . 2_555
H7 C13 2.858(8) no . 2_555
H7 C14 3.098(8) no . 2_555
H7 C15 3.486(8) no . 2_555
H7 H1 2.7149(3) no . 1_565
H7 H12 3.4016(3) no . 2_555
H7 H15 3.3353(3) no . 2_545
H9 S2 3.252(2) no . 2_645
H9 C1 3.575(8) no . 2_645
H9 C5 3.352(7) no . 2_645
H9 C6 3.086(8) no . 2_645
H9 C7 3.566(8) no . 2_645
H9 C8 3.548(8) no . 2_645
H9 C13 3.443(9) no . 1_545
H9 C15 2.930(8) no . 1_545
H9 H1 3.4510(3) no . 2_655
H9 H12 3.5911(3) no . 1_545
H9 H15 2.6104(3) no . 1_545
H12 S1 3.015(2) no . 1_565
H12 C1 3.303(8) no . 2_555
H12 C2 3.291(8) no . 2_555
H12 C3 3.198(8) no . 2_555
H12 C4 3.079(8) no . 2_555
H12 C5 3.111(8) no . 2_555
H12 C6 3.236(7) no . 2_555
H12 C10 3.525(8) no . 1_565
H12 H4 3.5146(3) no . 2_555
H12 H7 3.4016(3) no . 2_545
H12 H9 3.5911(3) no . 1_565
H15 S2 3.210(2) no . 2_555
H15 C5 3.167(8) no . 2_555
H15 C6 3.282(8) no . 2_555
H15 C7 2.932(8) no . 2_555
H15 C8 2.900(8) no . 2_555
H15 C9 2.960(9) no . 1_565
H15 C14 3.467(8) no . 1_565
H15 H7 3.3353(3) no . 2_555
H15 H9 2.6104(3) no . 1_565
H15 H17A 3.2350(3) no . 2_555
H17A S3 3.478(2) no . 2_555
H17A C27 3.261(9) no . 2_545
H17A C28 3.339(9) no . 2_545
H17A C29 3.498(10) no . 2_545
H17A H15 3.2350(3) no . 2_545
H17A H27B 2.5285(3) no . 2_545
H17A H28A 2.9420(3) no . 2_545
H17A H28A 3.5175(4) no . 2_555
H17A H28B 3.2463(3) no . 2_555
H17A H29A 2.8240(3) no . 2_545
H17B S2 3.267(2) no . 1_565
H17B C28 3.558(9) no . 2_555
H17B H28A 2.9029(3) no . 2_555
H17B H28B 3.3716(4) no . 2_555
H18A C28 3.411(10) no . 2_545
H18A C29 3.413(10) no . 2_545
H18A C30 3.379(11) no . 2_545
H18A H19B 3.4195(4) no . 1_545
H18A H27A 3.1666(4) no . 2_645
H18A H28A 2.6658(3) no . 2_545
H18A H29A 3.0795(4) no . 2_545
H18A H30A 2.6265(3) no . 2_545
H18B S3 2.797(2) no . 2_655
H18B C27 3.382(9) no . 2_645
H18B H27A 2.8744(3) no . 2_645
H18B H27B 3.0162(4) no . 2_645
H19A C29 3.584(10) no . 2_545
H19A C30 3.534(11) no . 2_545
H19A C30 3.535(11) no . 2_555
H19A C31 3.467(11) no . 2_545
H19A H28A 3.2847(3) no . 2_555
H19A H28B 3.1163(3) no . 2_555
H19A H29A 2.8479(3) no . 2_545
H19A H30A 3.1729(4) no . 2_545
H19A H30A 3.1916(4) no . 2_555
H19A H30B 3.0143(3) no . 2_555
H19A H31B 2.7025(3) no . 2_545
H19B S3 3.568(2) no . 2_655
H19B H18A 3.4195(4) no . 1_565
H19B H27A 3.2196(3) no . 2_655
H19B H28A 2.9930(3) no . 2_555
H19B H28B 3.5700(5) no . 2_555
H19B H30A 3.0065(3) no . 2_555
H19B H30B 3.5830(4) no . 2_555
H20A C31 3.566(12) no . 2_545
H20A C32 3.439(12) no . 2_545
H20A H21A 3.4043(4) no . 1_545
H20A H27A 3.4448(3) no . 2_645
H20A H29B 3.0811(3) no . 2_645
H20A H30A 2.9208(3) no . 2_545
H20A H31B 3.2110(4) no . 2_545
H20A H32B 2.6419(3) no . 2_545
H20B S3 3.463(2) no . 2_655
H20B C29 3.516(10) no . 2_645
H20B H27A 3.3029(3) no . 2_645
H20B H27A 3.5696(4) no . 2_655
H20B H27B 3.2069(3) no . 2_645
H20B H28B 3.0636(3) no . 2_655
H20B H29A 3.0269(3) no . 2_645
H20B H29B 3.1205(3) no . 2_645
H21A H20A 3.4043(4) no . 1_565
H21A H27A 3.2835(4) no . 2_655
H21A H28B 3.4525(4) no . 2_655
H21A H29B 2.8689(3) no . 2_655
H21A H30A 3.0563(3) no . 2_555
H21A H32B 3.0544(3) no . 2_555
H21B C30 3.593(11) no . 2_555
H21B C32 3.510(12) no . 2_555
H21B C33 3.529(12) no . 2_545
H21B H30A 3.2117(3) no . 2_555
H21B H30B 3.1240(4) no . 2_555
H21B H31B 3.0310(3) no . 2_545
H21B H32A 2.9839(3) no . 2_555
H21B H32B 3.2065(4) no . 2_545
H21B H32B 3.1730(4) no . 2_555
H21B H33A 2.7612(3) no . 2_545
H22A C34 3.501(13) no . 2_545
H22A H23B 3.4065(4) no . 1_545
H22A H29B 3.3702(3) no . 2_645
H22A H31A 3.0183(3) no . 2_645
H22A H31B 3.5622(5) no . 2_645
H22A H32B 3.0243(3) no . 2_545
H22A H33A 3.3170(4) no . 2_545
H22A H34A 2.6790(3) no . 2_545
H22B C30 3.562(11) no . 2_655
H22B C31 3.551(12) no . 2_645
H22B H28B 3.1278(4) no . 2_655
H22B H29A 3.2392(3) no . 2_645
H22B H29B 3.4758(4) no . 2_645
H22B H29B 3.1614(4) no . 2_655
H22B H30B 2.7848(3) no . 2_655
H22B H31A 3.2127(3) no . 2_645
H22B H31B 3.0008(3) no . 2_645
H23A C32 3.562(12) no . 2_555
H23A C34 3.521(14) no . 2_555
H23A C35 3.544(14) no . 2_545
H23A H32A 3.0612(4) no . 2_555
H23A H32B 3.2214(3) no . 2_555
H23A H33A 3.0829(3) no . 2_545
H23A H34A 3.1912(4) no . 2_545
H23A H34A 3.1916(4) no . 2_555
H23A H34B 2.9805(3) no . 2_555
H23A H35B 2.7966(3) no . 2_545
H23B C31 3.570(12) no . 2_655
H23B H22A 3.4065(4) no . 1_565
H23B H29B 2.9400(3) no . 2_655
H23B H30B 3.2577(4) no . 2_655
H23B H31A 2.7697(3) no . 2_655
H23B H32B 3.0690(4) no . 2_555
H23B H34A 3.0402(3) no . 2_555
H23B H34B 3.5818(4) no . 2_555
H24A C30 3.555(11) no . 2_655
H24A C31 3.457(11) no . 2_655
H24A C32 3.486(12) no . 2_655
H24A H30B 2.8299(3) no . 2_655
H24A H31A 3.4990(4) no . 2_645
H24A H31A 3.0156(3) no . 2_655
H24A H31B 3.2629(3) no . 2_645
H24A H32A 2.7549(3) no . 2_655
H24A H33A 3.0303(3) no . 2_645
H24A H33B 3.3206(3) no . 2_645
H24B C36 3.444(15) no . 2_545
H24B H25B 3.4044(4) no . 1_545
H24B H31A 3.2553(3) no . 2_645
H24B H33A 3.5186(5) no . 2_645
H24B H33B 3.0535(3) no . 2_645
H24B H34A 3.0361(3) no . 2_545
H24B H35B 3.3826(4) no . 2_545
H24B H36C 2.5930(3) no . 2_545
H25A C34 3.548(14) no . 2_555
H25A C36 3.513(16) no . 2_545
H25A C36 3.482(16) no . 2_555
H25A H34A 3.2410(3) no . 2_555
H25A H34B 3.0045(3) no . 2_555
H25A H35A 3.5628(5) no . 4_675
H25A H35B 3.0380(3) no . 2_545
H25A H36A 2.8597(3) no . 2_555
H25A H36B 3.4255(3) no . 2_545
H25A H36C 3.0064(4) no . 2_545
H25A H36C 3.3184(4) no . 2_555
H25B C33 3.599(14) no . 2_655
H25B C36 3.591(16) no . 2_555
H25B H24B 3.4044(4) no . 1_565
H25B H31A 2.8303(3) no . 2_655
H25B H32A 3.3354(4) no . 2_655
H25B H33B 2.7836(3) no . 2_655
H25B H34A 3.0430(3) no . 2_555
H25B H34B 3.5601(5) no . 2_555
H25B H36A 3.3424(4) no . 2_555
H25B H36C 3.0226(3) no . 2_555
H26A C36 3.334(16) no . 4_775
H26A H26A 3.1136(3) no . 3_786
H26A H26C 3.3188(3) no . 3_776
H26A H33B 3.4855(3) no . 2_655
H26A H36A 3.5486(4) no . 2_555
H26A H36A 3.2173(4) no . 4_775
H26A H36B 3.0825(4) no . 4_775
H26A H36C 3.1436(4) no . 4_775
H26B C32 3.538(12) no . 2_655
H26B C33 3.395(13) no . 2_655
H26B C34 3.463(14) no . 2_655
H26B H32A 2.8534(4) no . 2_655
H26B H33A 3.4118(3) no . 2_645
H26B H33B 2.9052(3) no . 2_655
H26B H34B 2.7653(3) no . 2_655
H26B H35A 3.4486(3) no . 2_645
H26B H35B 3.0797(3) no . 2_645
H26B H36A 3.5239(4) no . 4_775
H26B H36B 3.0194(4) no . 4_775
H26C H26A 3.3188(3) no . 3_776
H26C H26C 3.0410(4) no . 3_776
H26C H33B 3.2756(3) no . 2_645
H26C H35A 3.1133(3) no . 2_645
H26C H35B 3.4879(5) no . 2_645
H26C H36B 3.2145(4) no . 4_775
H26C H36C 2.8924(3) no . 2_545
H27A C18 3.472(9) no . 2_655
H27A H18A 3.1666(4) no . 2_655
H27A H18B 2.8744(3) no . 2_655
H27A H19B 3.2196(3) no . 2_645
H27A H20A 3.4448(3) no . 2_655
H27A H20B 3.5696(4) no . 2_645
H27A H20B 3.3029(3) no . 2_655
H27A H21A 3.2835(4) no . 2_645
H27B S3 3.211(2) no . 1_565
H27B C17 3.437(9) no . 2_555
H27B H17A 2.5285(3) no . 2_555
H27B H18B 3.0162(4) no . 2_655
H27B H20B 3.2069(3) no . 2_655
H28A S2 3.531(2) no . 2_555
H28A C17 3.477(9) no . 2_555
H28A C18 3.447(9) no . 2_555
H28A C19 3.564(10) no . 2_545
H28A H17A 3.5175(4) no . 2_545
H28A H17A 2.9420(3) no . 2_555
H28A H17B 2.9029(3) no . 2_545
H28A H18A 2.6658(3) no . 2_555
H28A H19A 3.2847(3) no . 2_545
H28A H19B 2.9930(3) no . 2_545
H28B H17A 3.2463(3) no . 2_545
H28B H17B 3.3716(4) no . 2_545
H28B H19A 3.1163(3) no . 2_545
H28B H19B 3.5700(5) no . 2_545
H28B H20B 3.0636(3) no . 2_645
H28B H21A 3.4525(4) no . 2_645
H28B H22B 3.1278(4) no . 2_645
H28B H29A 3.5052(4) no . 1_545
H29A C17 3.590(9) no . 2_555
H29A C18 3.529(9) no . 2_555
H29A C19 3.593(10) no . 2_555
H29A H17A 2.8240(3) no . 2_555
H29A H18A 3.0795(4) no . 2_555
H29A H19A 2.8479(3) no . 2_555
H29A H20B 3.0269(3) no . 2_655
H29A H22B 3.2392(3) no . 2_655
H29A H28B 3.5052(4) no . 1_565
H29B C20 3.552(11) no . 2_655
H29B H20A 3.0811(3) no . 2_655
H29B H20B 3.1205(3) no . 2_655
H29B H21A 2.8689(3) no . 2_645
H29B H22A 3.3702(3) no . 2_655
H29B H22B 3.1614(4) no . 2_645
H29B H22B 3.4758(4) no . 2_655
H29B H23B 2.9400(3) no . 2_645
H30A C18 3.445(9) no . 2_555
H30A C19 3.521(10) no . 2_545
H30A C19 3.557(10) no . 2_555
H30A C21 3.561(12) no . 2_545
H30A H18A 2.6265(3) no . 2_555
H30A H19A 3.1916(4) no . 2_545
H30A H19A 3.1729(4) no . 2_555
H30A H19B 3.0065(3) no . 2_545
H30A H20A 2.9208(3) no . 2_555
H30A H21A 3.0563(3) no . 2_545
H30A H21B 3.2117(3) no . 2_545
H30B C22 3.575(12) no . 2_645
H30B H19A 3.0143(3) no . 2_545
H30B H19B 3.5830(4) no . 2_545
H30B H21B 3.1240(4) no . 2_545
H30B H22B 2.7848(3) no . 2_645
H30B H23B 3.2577(4) no . 2_645
H30B H24A 2.8299(3) no . 2_645
H30B H31B 3.4221(4) no . 1_545
H31A C22 3.563(12) no . 2_655
H31A C23 3.505(13) no . 2_645
H31A C24 3.459(14) no . 2_645
H31A C25 3.545(15) no . 2_645
H31A H22A 3.0183(3) no . 2_655
H31A H22B 3.2127(3) no . 2_655
H31A H23B 2.7697(3) no . 2_645
H31A H24A 3.0156(3) no . 2_645
H31A H24A 3.4990(4) no . 2_655
H31A H24B 3.2553(3) no . 2_655
H31A H25B 2.8303(3) no . 2_645
H31B C19 3.496(10) no . 2_555
H31B H19A 2.7025(3) no . 2_555
H31B H20A 3.2110(4) no . 2_555
H31B H21B 3.0310(3) no . 2_555
H31B H22A 3.5622(5) no . 2_655
H31B H22B 3.0008(3) no . 2_655
H31B H24A 3.2629(3) no . 2_655
H31B H30B 3.4221(4) no . 1_565
H32A C24 3.563(14) no . 2_645
H32A H21B 2.9839(3) no . 2_545
H32A H23A 3.0612(4) no . 2_545
H32A H24A 2.7549(3) no . 2_645
H32A H25B 3.3354(4) no . 2_645
H32A H26B 2.8534(4) no . 2_645
H32A H33A 3.4188(4) no . 1_545
H32B C20 3.447(10) no . 2_555
H32B C21 3.546(12) no . 2_545
H32B C21 3.589(12) no . 2_555
H32B C23 3.571(13) no . 2_545
H32B H20A 2.6419(3) no . 2_555
H32B H21A 3.0544(3) no . 2_545
H32B H21B 3.1730(4) no . 2_545
H32B H21B 3.2065(4) no . 2_555
H32B H22A 3.0243(3) no . 2_555
H32B H23A 3.2214(3) no . 2_545
H32B H23B 3.0690(4) no . 2_545
H33A C21 3.562(11) no . 2_555
H33A H21B 2.7612(3) no . 2_555
H33A H22A 3.3170(4) no . 2_555
H33A H23A 3.0829(3) no . 2_555
H33A H24A 3.0303(3) no . 2_655
H33A H24B 3.5186(5) no . 2_655
H33A H26B 3.4118(3) no . 2_655
H33A H32A 3.4188(4) no . 1_565
H33B C25 3.494(15) no . 2_645
H33B C26 3.439(16) no . 2_645
H33B H24A 3.3206(3) no . 2_655
H33B H24B 3.0535(3) no . 2_655
H33B H25B 2.7836(3) no . 2_645
H33B H26A 3.4855(3) no . 2_645
H33B H26B 2.9052(3) no . 2_645
H33B H26C 3.2756(3) no . 2_655
H34A C22 3.468(12) no . 2_555
H34A C23 3.546(13) no . 2_545
H34A C23 3.594(13) no . 2_555
H34A C25 3.567(15) no . 2_545
H34A H22A 2.6790(3) no . 2_555
H34A H23A 3.1916(4) no . 2_545
H34A H23A 3.1912(4) no . 2_555
H34A H23B 3.0402(3) no . 2_545
H34A H24B 3.0361(3) no . 2_555
H34A H25A 3.2410(3) no . 2_545
H34A H25B 3.0430(3) no . 2_545
H34B H23A 2.9805(3) no . 2_545
H34B H23B 3.5818(4) no . 2_545
H34B H25A 3.0045(3) no . 2_545
H34B H25B 3.5601(5) no . 2_545
H34B H26B 2.7653(3) no . 2_645
H34B H35B 3.4128(4) no . 1_545
H34B H36A 3.3596(5) no . 3_475
H34B H36B 3.4661(4) no . 3_475
H35A H25A 3.5628(5) no . 4_474
H35A H26B 3.4486(3) no . 2_655
H35A H26C 3.1133(3) no . 2_655
H35A H36A 2.8959(3) no . 3_475
H35A H36B 2.7686(3) no . 3_485
H35B H23A 2.7966(3) no . 2_555
H35B H24B 3.3826(4) no . 2_555
H35B H25A 3.0380(3) no . 2_555
H35B H26B 3.0797(3) no . 2_655
H35B H26C 3.4879(5) no . 2_655
H35B H34B 3.4128(4) no . 1_565
H35B H36B 2.7143(3) no . 3_485
H36A C25 3.507(15) no . 2_545
H36A C35 3.414(14) no . 3_475
H36A C36 3.219(16) no . 3_475
H36A H25A 2.8597(3) no . 2_545
H36A H25B 3.3424(4) no . 2_545
H36A H26A 3.5486(4) no . 2_545
H36A H26A 3.2173(4) no . 4_374
H36A H26B 3.5239(4) no . 4_374
H36A H34B 3.3596(5) no . 3_475
H36A H35A 2.8959(3) no . 3_475
H36A H36A 2.5739(3) no . 3_475
H36A H36B 3.3417(3) no . 3_475
H36B C26 3.288(16) no . 4_374
H36B C35 3.065(14) no . 3_485
H36B C36 3.343(17) no . 3_485
H36B H25A 3.4255(3) no . 2_555
H36B H26A 3.0825(4) no . 4_374
H36B H26B 3.0194(4) no . 4_374
H36B H26C 3.2145(4) no . 4_374
H36B H34B 3.4661(4) no . 3_475
H36B H35A 2.7686(3) no . 3_485
H36B H35B 2.7143(3) no . 3_485
H36B H36A 3.3417(3) no . 3_475
H36B H36B 2.7296(3) no . 3_485
H36C C24 3.352(13) no . 2_555
H36C C25 3.595(15) no . 2_545
H36C C25 3.414(15) no . 2_555
H36C C26 3.559(17) no . 2_555
H36C H24B 2.5930(3) no . 2_555
H36C H25A 3.3184(4) no . 2_545
H36C H25A 3.0064(4) no . 2_555
H36C H25B 3.0226(3) no . 2_545
H36C H26A 3.1436(4) no . 4_374
H36C H26C 2.8924(3) no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_common            C10-TBBT-V
