# Electronic Supplementary Material (ESI) for ChemComm.
# 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_inamori1511f
_database_code_depnum_ccdc_archive 'CCDC 1527053'
_audit_update_record             
;
2017-01-12 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H44 Te'
_chemical_formula_moiety         'C36 H44 Te'
_chemical_formula_weight         604.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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                   22.506(9)
_cell_length_b                   8.456(3)
_cell_length_c                   15.962(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.729(10)
_cell_angle_gamma                90.0000
_cell_volume                     3038(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11504
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.990

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            28319
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_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             6703
_reflns_number_gt                5741
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1291
_refine_ls_wR_factor_ref         0.3415
_refine_ls_wR_factor_gt          0.3312
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6703
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1600P)²+10.0000P] 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          0.001
_refine_diff_density_max         3.25
_refine_diff_density_min         -3.01
_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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.50148(3) 1.01791(7) 0.72535(3) 0.0523(3) Uani 1 4 d . . .
C1 C 0.4206(4) 0.8916(10) 0.7254(5) 0.0515(19) Uani 1 4 d . . .
C2 C 0.4154(4) 0.7901(10) 0.6559(5) 0.0473(17) Uani 1 4 d . . .
C3 C 0.3636(4) 0.6935(11) 0.6509(5) 0.053(2) Uani 1 4 d . . .
C4 C 0.3209(4) 0.6986(11) 0.7093(6) 0.060(2) Uani 1 4 d . . .
C5 C 0.3225(4) 0.8128(10) 0.7773(5) 0.053(2) Uani 1 4 d . . .
C6 C 0.3740(4) 0.9134(10) 0.7853(5) 0.0518(19) Uani 1 4 d . . .
C7 C 0.3761(5) 1.0240(10) 0.8510(6) 0.053(2) Uani 1 4 d . . .
C8 C 0.3286(4) 1.0412(11) 0.9041(6) 0.056(2) Uani 1 4 d . . .
C9 C 0.2762(4) 0.9478(11) 0.8958(6) 0.0534(19) Uani 1 4 d . . .
C10 C 0.2745(4) 0.8335(11) 0.8329(5) 0.055(2) Uani 1 4 d . . .
C11 C 0.5142(4) 0.8848(9) 0.6151(5) 0.052(2) Uani 1 4 d . . .
C12 C 0.4659(4) 0.7896(10) 0.5968(5) 0.0516(19) Uani 1 4 d . . .
C13 C 0.4654(4) 0.7000(10) 0.5213(5) 0.0512(19) Uani 1 4 d . . .
C14 C 0.5141(4) 0.7088(11) 0.4686(5) 0.053(2) Uani 1 4 d . . .
C15 C 0.5637(4) 0.8036(10) 0.4867(5) 0.053(2) Uani 1 4 d . . .
C16 C 0.5637(4) 0.8968(10) 0.5606(5) 0.052(2) Uani 1 4 d . . .
C17 C 0.6157(5) 0.9911(10) 0.5786(6) 0.054(2) Uani 1 4 d . . .
C18 C 0.6635(5) 0.9926(10) 0.5255(6) 0.055(2) Uani 1 4 d . . .
C19 C 0.6643(4) 0.8971(11) 0.4514(5) 0.054(2) Uani 1 4 d . . .
C20 C 0.6149(4) 0.8083(10) 0.4336(6) 0.056(2) Uani 1 4 d . . .
C21 C 0.2237(5) 0.9734(10) 0.9534(6) 0.057(2) Uani 1 4 d . . .
C22 C 0.2150(4) 0.8398(12) 1.0167(6) 0.058(2) Uani 1 4 d . . .
C23 C 0.1602(4) 0.8628(12) 1.0727(6) 0.061(2) Uani 1 4 d . . .
C24 C 0.1508(4) 0.7305(12) 1.1364(5) 0.062(2) Uani 1 4 d . . .
C25 C 0.0929(4) 0.7459(13) 1.1847(6) 0.065(2) Uani 1 4 d . . .
C26 C 0.0863(4) 0.6258(13) 1.2556(6) 0.066(2) Uani 1 4 d . . .
C27 C 0.0267(5) 0.6402(14) 1.3022(6) 0.072(3) Uani 1 4 d . . .
C28 C 0.0241(6) 0.5353(14) 1.3796(7) 0.075(3) Uani 1 4 d . . .
C29 C 0.7191(5) 0.9026(12) 0.3966(6) 0.061(2) Uani 1 4 d . . .
C30 C 0.7252(5) 0.7725(12) 0.3301(6) 0.063(2) Uani 1 4 d . . .
C31 C 0.7833(4) 0.7834(11) 0.2826(6) 0.060(2) Uani 1 4 d . . .
C32 C 0.7919(4) 0.6522(12) 0.2173(6) 0.063(2) Uani 1 4 d . . .
C33 C 0.8512(4) 0.6621(12) 0.1696(6) 0.059(2) Uani 1 4 d . . .
C34 C 0.8590(5) 0.5256(11) 0.1091(7) 0.062(2) Uani 1 4 d . . .
C35 C 0.9161(5) 0.5291(12) 0.0583(7) 0.064(2) Uani 1 4 d . . .
C36 C 0.9177(6) 0.6605(16) -0.0082(7) 0.088(4) Uani 1 4 d . . .
H3 H 0.35899 0.62311 0.60485 0.0637 Uiso 1 4 calc R . .
H4 H 0.28895 0.62554 0.70587 0.0716 Uiso 1 4 calc R . .
H7 H 0.41051 1.08754 0.85897 0.0638 Uiso 1 4 calc R . .
H8 H 0.33094 1.11766 0.94763 0.0678 Uiso 1 4 calc R . .
H10 H 0.24041 0.76791 0.82717 0.0655 Uiso 1 4 calc R . .
H13 H 0.43239 0.63504 0.50708 0.0615 Uiso 1 4 calc R . .
H14 H 0.51366 0.64841 0.41838 0.0639 Uiso 1 4 calc R . .
H17 H 0.617 1.05352 0.62804 0.0643 Uiso 1 4 calc R . .
H18 H 0.6966 1.05836 0.53835 0.0666 Uiso 1 4 calc R . .
H20 H 0.61441 0.7467 0.38379 0.0676 Uiso 1 4 calc R . .
H21A H 0.1871 0.98406 0.91879 0.0685 Uiso 1 4 calc R . .
H21B H 0.22957 1.07392 0.98421 0.0685 Uiso 1 4 calc R . .
H22A H 0.25099 0.83204 1.05281 0.0699 Uiso 1 4 calc R . .
H22B H 0.21081 0.73861 0.98595 0.0699 Uiso 1 4 calc R . .
H23A H 0.16454 0.96415 1.10324 0.0736 Uiso 1 4 calc R . .
H23B H 0.12438 0.87078 1.03643 0.0736 Uiso 1 4 calc R . .
H24A H 0.15089 0.62767 1.10671 0.0741 Uiso 1 4 calc R . .
H24B H 0.18455 0.73019 1.17683 0.0741 Uiso 1 4 calc R . .
H25A H 0.05913 0.73326 1.14497 0.0779 Uiso 1 4 calc R . .
H25B H 0.09067 0.85376 1.20854 0.0779 Uiso 1 4 calc R . .
H26A H 0.11935 0.64042 1.29639 0.0793 Uiso 1 4 calc R . .
H26B H 0.08956 0.51783 1.23218 0.0793 Uiso 1 4 calc R . .
H27A H 0.02087 0.75165 1.31911 0.0865 Uiso 1 4 calc R . .
H27B H -0.00614 0.61113 1.26337 0.0865 Uiso 1 4 calc R . .
H28A H 0.05588 0.56533 1.41894 0.0906 Uiso 1 4 calc R . .
H28B H 0.02914 0.4245 1.3631 0.0906 Uiso 1 4 calc R . .
H28C H -0.0145 0.54853 1.40647 0.0906 Uiso 1 4 calc R . .
H29A H 0.75467 0.89842 0.43377 0.0736 Uiso 1 4 calc R . .
H29B H 0.71965 1.0062 0.36772 0.0736 Uiso 1 4 calc R . .
H30A H 0.72284 0.66786 0.35773 0.0756 Uiso 1 4 calc R . .
H30B H 0.69153 0.78047 0.28978 0.0756 Uiso 1 4 calc R . .
H31A H 0.81677 0.77943 0.32344 0.0724 Uiso 1 4 calc R . .
H31B H 0.78494 0.88715 0.25393 0.0724 Uiso 1 4 calc R . .
H32A H 0.75869 0.65693 0.17616 0.0761 Uiso 1 4 calc R . .
H32B H 0.78988 0.54848 0.2459 0.0761 Uiso 1 4 calc R . .
H33A H 0.85253 0.76286 0.13812 0.0712 Uiso 1 4 calc R . .
H33B H 0.88463 0.66213 0.21052 0.0712 Uiso 1 4 calc R . .
H34A H 0.82469 0.52461 0.06967 0.0745 Uiso 1 4 calc R . .
H34B H 0.858 0.42561 0.14131 0.0745 Uiso 1 4 calc R . .
H35A H 0.92087 0.42568 0.03011 0.0764 Uiso 1 4 calc R . .
H35B H 0.95027 0.54322 0.0972 0.0764 Uiso 1 4 calc R . .
H36A H 0.91457 0.76378 0.01924 0.1059 Uiso 1 4 calc R . .
H36B H 0.88432 0.64682 -0.04759 0.1059 Uiso 1 4 calc R . .
H36C H 0.95516 0.65462 -0.03861 0.1059 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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
Te1 C1 2.110(9) yes . .
Te1 C11 2.111(8) yes . .
C1 C2 1.406(11) yes . .
C1 C6 1.441(12) yes . .
C2 C3 1.426(12) yes . .
C2 C12 1.485(12) yes . .
C3 C4 1.347(13) yes . .
C4 C5 1.453(12) yes . .
C5 C6 1.442(13) yes . .
C5 C10 1.417(13) yes . .
C6 C7 1.406(12) yes . .
C7 C8 1.380(14) yes . .
C8 C9 1.424(14) yes . .
C9 C10 1.394(12) yes . .
C9 C21 1.521(14) yes . .
C11 C12 1.381(12) yes . .
C11 C16 1.427(13) yes . .
C12 C13 1.424(12) yes . .
C13 C14 1.391(13) yes . .
C14 C15 1.402(13) yes . .
C15 C16 1.419(11) yes . .
C15 C20 1.440(13) yes . .
C16 C17 1.441(13) yes . .
C17 C18 1.378(15) yes . .
C18 C19 1.433(13) yes . .
C19 C20 1.368(13) yes . .
C19 C29 1.521(13) yes . .
C21 C22 1.530(13) yes . .
C22 C23 1.545(13) yes . .
C23 C24 1.528(14) yes . .
C24 C25 1.528(14) yes . .
C25 C26 1.530(14) yes . .
C26 C27 1.545(15) yes . .
C27 C28 1.523(16) yes . .
C29 C30 1.537(13) yes . .
C30 C31 1.524(14) yes . .
C31 C32 1.536(14) yes . .
C32 C33 1.547(13) yes . .
C33 C34 1.516(14) yes . .
C34 C35 1.529(16) yes . .
C35 C36 1.537(16) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 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
C1 Te1 C11 81.7(3) yes . . .
Te1 C1 C2 111.8(6) yes . . .
Te1 C1 C6 124.8(6) yes . . .
C2 C1 C6 123.2(8) yes . . .
C1 C2 C3 117.0(7) yes . . .
C1 C2 C12 116.5(7) yes . . .
C3 C2 C12 126.5(7) yes . . .
C2 C3 C4 122.2(8) yes . . .
C3 C4 C5 121.9(9) yes . . .
C4 C5 C6 118.0(8) yes . . .
C4 C5 C10 122.6(8) yes . . .
C6 C5 C10 119.3(7) yes . . .
C1 C6 C5 117.2(7) yes . . .
C1 C6 C7 124.2(8) yes . . .
C5 C6 C7 118.5(8) yes . . .
C6 C7 C8 120.6(9) yes . . .
C7 C8 C9 122.1(9) yes . . .
C8 C9 C10 117.8(8) yes . . .
C8 C9 C21 120.9(8) yes . . .
C10 C9 C21 121.3(8) yes . . .
C5 C10 C9 121.5(8) yes . . .
Te1 C11 C12 111.9(6) yes . . .
Te1 C11 C16 125.9(6) yes . . .
C12 C11 C16 122.1(7) yes . . .
C2 C12 C11 118.0(7) yes . . .
C2 C12 C13 122.8(8) yes . . .
C11 C12 C13 119.1(8) yes . . .
C12 C13 C14 119.1(8) yes . . .
C13 C14 C15 122.5(8) yes . . .
C14 C15 C16 118.7(8) yes . . .
C14 C15 C20 122.4(8) yes . . .
C16 C15 C20 118.8(8) yes . . .
C11 C16 C15 118.4(8) yes . . .
C11 C16 C17 123.8(8) yes . . .
C15 C16 C17 117.7(8) yes . . .
C16 C17 C18 121.4(9) yes . . .
C17 C18 C19 121.4(9) yes . . .
C18 C19 C20 117.5(8) yes . . .
C18 C19 C29 118.4(8) yes . . .
C20 C19 C29 124.1(8) yes . . .
C15 C20 C19 123.2(8) yes . . .
C9 C21 C22 113.6(8) yes . . .
C21 C22 C23 113.5(8) yes . . .
C22 C23 C24 114.3(8) yes . . .
C23 C24 C25 113.5(8) yes . . .
C24 C25 C26 114.1(8) yes . . .
C25 C26 C27 113.4(9) yes . . .
C26 C27 C28 112.8(9) yes . . .
C19 C29 C30 117.0(8) yes . . .
C29 C30 C31 112.6(8) yes . . .
C30 C31 C32 114.2(8) yes . . .
C31 C32 C33 114.3(8) yes . . .
C32 C33 C34 112.3(8) yes . . .
C33 C34 C35 115.3(8) yes . . .
C34 C35 C36 114.1(9) yes . . .
C2 C3 H3 118.903 no . . .
C4 C3 H3 118.913 no . . .
C3 C4 H4 119.056 no . . .
C5 C4 H4 119.065 no . . .
C6 C7 H7 119.688 no . . .
C8 C7 H7 119.686 no . . .
C7 C8 H8 118.967 no . . .
C9 C8 H8 118.948 no . . .
C5 C10 H10 119.242 no . . .
C9 C10 H10 119.246 no . . .
C12 C13 H13 120.454 no . . .
C14 C13 H13 120.450 no . . .
C13 C14 H14 118.757 no . . .
C15 C14 H14 118.759 no . . .
C16 C17 H17 119.312 no . . .
C18 C17 H17 119.310 no . . .
C17 C18 H18 119.304 no . . .
C19 C18 H18 119.293 no . . .
C15 C20 H20 118.414 no . . .
C19 C20 H20 118.414 no . . .
C9 C21 H21A 108.851 no . . .
C9 C21 H21B 108.851 no . . .
C22 C21 H21A 108.841 no . . .
C22 C21 H21B 108.843 no . . .
H21A C21 H21B 107.689 no . . .
C21 C22 H22A 108.858 no . . .
C21 C22 H22B 108.868 no . . .
C23 C22 H22A 108.863 no . . .
C23 C22 H22B 108.870 no . . .
H22A C22 H22B 107.706 no . . .
C22 C23 H23A 108.668 no . . .
C22 C23 H23B 108.675 no . . .
C24 C23 H23A 108.694 no . . .
C24 C23 H23B 108.685 no . . .
H23A C23 H23B 107.610 no . . .
C23 C24 H24A 108.856 no . . .
C23 C24 H24B 108.851 no . . .
C25 C24 H24A 108.869 no . . .
C25 C24 H24B 108.859 no . . .
H24A C24 H24B 107.699 no . . .
C24 C25 H25A 108.712 no . . .
C24 C25 H25B 108.726 no . . .
C26 C25 H25A 108.721 no . . .
C26 C25 H25B 108.730 no . . .
H25A C25 H25B 107.629 no . . .
C25 C26 H26A 108.888 no . . .
C25 C26 H26B 108.890 no . . .
C27 C26 H26A 108.891 no . . .
C27 C26 H26B 108.884 no . . .
H26A C26 H26B 107.733 no . . .
C26 C27 H27A 109.027 no . . .
C26 C27 H27B 109.028 no . . .
C28 C27 H27A 109.030 no . . .
C28 C27 H27B 109.027 no . . .
H27A C27 H27B 107.800 no . . .
C27 C28 H28A 109.475 no . . .
C27 C28 H28B 109.475 no . . .
C27 C28 H28C 109.476 no . . .
H28A C28 H28B 109.471 no . . .
H28A C28 H28C 109.460 no . . .
H28B C28 H28C 109.471 no . . .
C19 C29 H29A 108.033 no . . .
C19 C29 H29B 108.037 no . . .
C30 C29 H29A 108.054 no . . .
C30 C29 H29B 108.045 no . . .
H29A C29 H29B 107.281 no . . .
C29 C30 H30A 109.076 no . . .
C29 C30 H30B 109.072 no . . .
C31 C30 H30A 109.079 no . . .
C31 C30 H30B 109.075 no . . .
H30A C30 H30B 107.816 no . . .
C30 C31 H31A 108.705 no . . .
C30 C31 H31B 108.706 no . . .
C32 C31 H31A 108.709 no . . .
C32 C31 H31B 108.704 no . . .
H31A C31 H31B 107.621 no . . .
C31 C32 H32A 108.682 no . . .
C31 C32 H32B 108.680 no . . .
C33 C32 H32A 108.671 no . . .
C33 C32 H32B 108.671 no . . .
H32A C32 H32B 107.618 no . . .
C32 C33 H33A 109.139 no . . .
C32 C33 H33B 109.132 no . . .
C34 C33 H33A 109.144 no . . .
C34 C33 H33B 109.140 no . . .
H33A C33 H33B 107.869 no . . .
C33 C34 H34A 108.443 no . . .
C33 C34 H34B 108.439 no . . .
C35 C34 H34A 108.445 no . . .
C35 C34 H34B 108.443 no . . .
H34A C34 H34B 107.480 no . . .
C34 C35 H35A 108.734 no . . .
C34 C35 H35B 108.743 no . . .
C36 C35 H35A 108.734 no . . .
C36 C35 H35B 108.740 no . . .
H35A C35 H35B 107.649 no . . .
C35 C36 H36A 109.469 no . . .
C35 C36 H36B 109.474 no . . .
C35 C36 H36C 109.479 no . . .
H36A C36 H36B 109.466 no . . .
H36A C36 H36C 109.469 no . . .
H36B C36 H36C 109.472 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
C1 Te1 C11 C12 1.6(5) no . . . .
C1 Te1 C11 C16 176.9(6) no . . . .
C11 Te1 C1 C2 -0.8(5) no . . . .
C11 Te1 C1 C6 -176.6(6) no . . . .
Te1 C1 C2 C3 177.5(4) no . . . .
Te1 C1 C2 C12 -0.0(8) no . . . .
Te1 C1 C6 C5 -178.1(5) no . . . .
Te1 C1 C6 C7 1.0(11) no . . . .
C2 C1 C6 C5 6.6(12) no . . . .
C2 C1 C6 C7 -174.3(7) no . . . .
C6 C1 C2 C3 -6.6(11) no . . . .
C6 C1 C2 C12 175.8(7) no . . . .
C1 C2 C3 C4 0.4(12) no . . . .
C1 C2 C12 C11 1.5(11) no . . . .
C1 C2 C12 C13 -176.3(7) no . . . .
C3 C2 C12 C11 -175.8(7) no . . . .
C3 C2 C12 C13 6.5(13) no . . . .
C12 C2 C3 C4 177.7(7) no . . . .
C2 C3 C4 C5 5.5(13) no . . . .
C3 C4 C5 C6 -5.3(12) no . . . .
C3 C4 C5 C10 171.8(8) no . . . .
C4 C5 C6 C1 -0.7(11) no . . . .
C4 C5 C6 C7 -179.8(7) no . . . .
C4 C5 C10 C9 -177.6(7) no . . . .
C6 C5 C10 C9 -0.7(12) no . . . .
C10 C5 C6 C1 -177.8(7) no . . . .
C10 C5 C6 C7 3.1(11) no . . . .
C1 C6 C7 C8 177.8(7) no . . . .
C5 C6 C7 C8 -3.1(12) no . . . .
C6 C7 C8 C9 0.8(14) no . . . .
C7 C8 C9 C10 1.7(13) no . . . .
C7 C8 C9 C21 -177.8(8) no . . . .
C8 C9 C10 C5 -1.7(13) no . . . .
C8 C9 C21 C22 -108.9(9) no . . . .
C10 C9 C21 C22 71.6(11) no . . . .
C21 C9 C10 C5 177.8(7) no . . . .
Te1 C11 C12 C2 -2.1(9) no . . . .
Te1 C11 C12 C13 175.7(5) no . . . .
Te1 C11 C16 C15 -176.9(5) no . . . .
Te1 C11 C16 C17 7.0(11) no . . . .
C12 C11 C16 C15 -2.0(12) no . . . .
C12 C11 C16 C17 -178.2(7) no . . . .
C16 C11 C12 C2 -177.6(7) no . . . .
C16 C11 C12 C13 0.2(12) no . . . .
C2 C12 C13 C14 178.7(7) no . . . .
C11 C12 C13 C14 1.0(12) no . . . .
C12 C13 C14 C15 -0.3(13) no . . . .
C13 C14 C15 C16 -1.5(13) no . . . .
C13 C14 C15 C20 177.7(7) no . . . .
C14 C15 C16 C11 2.6(12) no . . . .
C14 C15 C16 C17 179.0(7) no . . . .
C14 C15 C20 C19 -178.4(7) no . . . .
C16 C15 C20 C19 0.9(12) no . . . .
C20 C15 C16 C11 -176.6(7) no . . . .
C20 C15 C16 C17 -0.3(11) no . . . .
C11 C16 C17 C18 176.9(7) no . . . .
C15 C16 C17 C18 0.8(12) no . . . .
C16 C17 C18 C19 -1.8(13) no . . . .
C17 C18 C19 C20 2.3(13) no . . . .
C17 C18 C19 C29 -178.9(8) no . . . .
C18 C19 C20 C15 -1.8(13) no . . . .
C18 C19 C29 C30 166.0(7) no . . . .
C20 C19 C29 C30 -15.2(13) no . . . .
C29 C19 C20 C15 179.4(7) no . . . .
C9 C21 C22 C23 -177.7(7) no . . . .
C21 C22 C23 C24 -180.0(7) no . . . .
C22 C23 C24 C25 -173.8(7) no . . . .
C23 C24 C25 C26 -173.2(7) no . . . .
C24 C25 C26 C27 -178.4(7) no . . . .
C25 C26 C27 C28 -172.4(7) no . . . .
C19 C29 C30 C31 -176.5(7) no . . . .
C29 C30 C31 C32 178.2(7) no . . . .
C30 C31 C32 C33 -179.4(7) no . . . .
C31 C32 C33 C34 177.1(7) no . . . .
C32 C33 C34 C35 178.8(7) no . . . .
C33 C34 C35 C36 -70.1(11) 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
Te1 C7 3.484(10) no . .
Te1 C17 3.507(10) no . .
C1 C4 2.783(13) no . .
C2 C5 2.877(12) no . .
C3 C6 2.847(12) no . .
C3 C13 3.108(12) no . .
C5 C8 2.800(13) no . .
C6 C9 2.853(13) no . .
C7 C10 2.809(13) no . .
C8 C22 3.574(14) no . .
C10 C22 3.240(13) no . .
C11 C14 2.773(12) no . .
C12 C15 2.837(12) no . .
C13 C16 2.832(13) no . .
C15 C18 2.819(14) no . .
C16 C19 2.875(13) no . .
C17 C20 2.783(13) no . .
C20 C30 3.013(14) no . .
C33 C36 3.225(15) no . .
Te1 C2 3.507(8) no . 2_656
C2 Te1 3.507(8) no . 2_646
C11 C15 3.548(12) no . 3_676
C13 C14 3.491(12) no . 3_666
C13 C17 3.553(13) no . 3_676
C14 C13 3.491(12) no . 3_666
C15 C11 3.548(12) no . 3_676
C17 C13 3.553(13) no . 3_676
Te1 H7 3.0329 no . .
Te1 H17 3.0603 no . .
C1 H3 3.2726 no . .
C1 H7 2.7127 no . .
C2 H4 3.2767 no . .
C2 H13 2.7436 no . .
C3 H13 2.8283 no . .
C4 H10 2.6938 no . .
C5 H3 3.2985 no . .
C5 H7 3.3104 no . .
C6 H4 3.3366 no . .
C6 H8 3.2712 no . .
C6 H10 3.3240 no . .
C8 H10 3.2749 no . .
C8 H21A 3.2324 no . .
C8 H21B 2.5982 no . .
C8 H22A 3.4519 no . .
C9 H7 3.3054 no . .
C9 H22A 2.7565 no . .
C9 H22B 2.7239 no . .
C10 H4 2.7064 no . .
C10 H8 3.2686 no . .
C10 H21A 2.7275 no . .
C10 H21B 3.3246 no . .
C10 H22A 3.5567 no . .
C10 H22B 2.9591 no . .
C11 H13 3.2778 no . .
C11 H17 2.7239 no . .
C12 H3 2.7921 no . .
C12 H14 3.2817 no . .
C13 H3 2.8327 no . .
C14 H20 2.6661 no . .
C15 H13 3.3015 no . .
C15 H17 3.3055 no . .
C16 H14 3.2817 no . .
C16 H18 3.3106 no . .
C16 H20 3.3102 no . .
C18 H20 3.2554 no . .
C18 H29A 2.6583 no . .
C18 H29B 2.8348 no . .
C19 H17 3.3034 no . .
C19 H30A 2.7883 no . .
C19 H30B 2.8357 no . .
C20 H14 2.6585 no . .
C20 H18 3.2509 no . .
C20 H29A 3.2359 no . .
C20 H29B 3.0861 no . .
C20 H30A 2.9745 no . .
C20 H30B 2.8977 no . .
C21 H8 2.7066 no . .
C21 H10 2.6904 no . .
C21 H23A 2.7538 no . .
C21 H23B 2.7539 no . .
C22 H10 3.1446 no . .
C22 H24A 2.7238 no . .
C22 H24B 2.8123 no . .
C23 H21A 2.7375 no . .
C23 H21B 2.7705 no . .
C23 H25A 2.7881 no . .
C23 H25B 2.6912 no . .
C24 H22A 2.7711 no . .
C24 H22B 2.7710 no . .
C24 H26A 2.7655 no . .
C24 H26B 2.7429 no . .
C25 H23A 2.7835 no . .
C25 H23B 2.6945 no . .
C25 H27A 2.7063 no . .
C25 H27B 2.8139 no . .
C26 H24A 2.8025 no . .
C26 H24B 2.7063 no . .
C26 H28A 2.7512 no . .
C26 H28B 2.7477 no . .
C26 H28C 3.3922 no . .
C27 H25A 2.7372 no . .
C27 H25B 2.7603 no . .
C28 H26A 2.6875 no . .
C28 H26B 2.7957 no . .
C29 H18 2.6715 no . .
C29 H20 2.7064 no . .
C29 H31A 2.7100 no . .
C29 H31B 2.7359 no . .
C30 H20 2.6554 no . .
C30 H32A 2.7586 no . .
C30 H32B 2.7504 no . .
C31 H29A 2.6876 no . .
C31 H29B 2.7382 no . .
C31 H33A 2.8046 no . .
C31 H33B 2.7642 no . .
C32 H30A 2.7472 no . .
C32 H30B 2.7724 no . .
C32 H34A 2.7029 no . .
C32 H34B 2.7203 no . .
C33 H31A 2.7687 no . .
C33 H31B 2.7769 no . .
C33 H35A 3.3909 no . .
C33 H35B 2.7168 no . .
C33 H36A 2.9358 no . .
C33 H36B 3.5572 no . .
C34 H32A 2.7448 no . .
C34 H32B 2.7035 no . .
C34 H36A 2.7793 no . .
C34 H36B 2.7692 no . .
C34 H36C 3.4009 no . .
C35 H33A 2.7609 no . .
C35 H33B 2.7774 no . .
C36 H33A 2.9053 no . .
C36 H33B 3.5787 no . .
C36 H34A 2.7039 no . .
C36 H34B 3.3948 no . .
H3 H4 2.2694 no . .
H3 H13 2.2892 no . .
H4 H10 2.5388 no . .
H7 H8 2.3107 no . .
H8 H21A 3.4540 no . .
H8 H21B 2.3910 no . .
H8 H22A 3.4593 no . .
H10 H21A 2.6389 no . .
H10 H22B 2.6404 no . .
H13 H14 2.3300 no . .
H14 H20 2.4838 no . .
H17 H18 2.3078 no . .
H18 H29A 2.5257 no . .
H18 H29B 2.8138 no . .
H20 H29A 3.4905 no . .
H20 H29B 3.2414 no . .
H20 H30A 2.5688 no . .
H20 H30B 2.3264 no . .
H21A H22A 2.8667 no . .
H21A H22B 2.3932 no . .
H21A H23A 2.9987 no . .
H21A H23B 2.5502 no . .
H21B H22A 2.3667 no . .
H21B H22B 2.8668 no . .
H21B H23A 2.5854 no . .
H21B H23B 3.0497 no . .
H22A H23A 2.3919 no . .
H22A H23B 2.8769 no . .
H22A H24A 2.9752 no . .
H22A H24B 2.6404 no . .
H22B H23A 2.8769 no . .
H22B H23B 2.3921 no . .
H22B H24A 2.5457 no . .
H22B H24B 3.1118 no . .
H23A H24A 2.8624 no . .
H23A H24B 2.3416 no . .
H23A H25A 3.1502 no . .
H23A H25B 2.5557 no . .
H23B H24A 2.4132 no . .
H23B H24B 2.8622 no . .
H23B H25A 2.5642 no . .
H23B H25B 2.8630 no . .
H24A H25A 2.3382 no . .
H24A H25B 2.8618 no . .
H24A H26A 3.1204 no . .
H24A H26B 2.6171 no . .
H24B H25A 2.8619 no . .
H24B H25B 2.4165 no . .
H24B H26A 2.5383 no . .
H24B H26B 2.9366 no . .
H25A H26A 2.8656 no . .
H25A H26B 2.3877 no . .
H25A H27A 2.9245 no . .
H25A H27B 2.6205 no . .
H25B H26A 2.3695 no . .
H25B H26B 2.8657 no . .
H25B H27A 2.5296 no . .
H25B H27B 3.1259 no . .
H26A H27A 2.4391 no . .
H26A H27B 2.8772 no . .
H26A H28A 2.5182 no . .
H26A H28B 2.9402 no . .
H26A H28C 3.5918 no . .
H26B H27A 2.8774 no . .
H26B H27B 2.3530 no . .
H26B H28A 3.1113 no . .
H26B H28B 2.6289 no . .
H27A H28A 2.3686 no . .
H27A H28B 2.8596 no . .
H27A H28C 2.3572 no . .
H27B H28A 2.8594 no . .
H27B H28B 2.3713 no . .
H27B H28C 2.3545 no . .
H29A H30A 2.4011 no . .
H29A H30B 2.8659 no . .
H29A H31A 2.4759 no . .
H29A H31B 2.9603 no . .
H29B H30A 2.8664 no . .
H29B H30B 2.3604 no . .
H29B H31A 2.9990 no . .
H29B H31B 2.5573 no . .
H30A H31A 2.3850 no . .
H30A H31B 2.8629 no . .
H30A H32A 3.0197 no . .
H30A H32B 2.5594 no . .
H30B H31A 2.8627 no . .
H30B H31B 2.3646 no . .
H30B H32A 2.5952 no . .
H30B H32B 3.0460 no . .
H31A H32A 2.8688 no . .
H31A H32B 2.3860 no . .
H31A H33A 3.0787 no . .
H31A H33B 2.5759 no . .
H31B H32A 2.3793 no . .
H31B H32B 2.8689 no . .
H31B H33A 2.6282 no . .
H31B H33B 3.0289 no . .
H32A H33A 2.3800 no . .
H32A H33B 2.8805 no . .
H32A H34A 2.5322 no . .
H32A H34B 3.0270 no . .
H32B H33A 2.8802 no . .
H32B H33B 2.4126 no . .
H32B H34A 2.9366 no . .
H32B H34B 2.5064 no . .
H33A H34A 2.3723 no . .
H33A H34B 2.8549 no . .
H33A H35B 2.9583 no . .
H33A H36A 2.3702 no . .
H33A H36B 3.2118 no . .
H33B H34A 2.8547 no . .
H33B H34B 2.3586 no . .
H33B H35B 2.5560 no . .
H33B H36A 3.2507 no . .
H34A H35A 2.4123 no . .
H34A H35B 2.8591 no . .
H34A H36A 2.9785 no . .
H34A H36B 2.5370 no . .
H34A H36C 3.5983 no . .
H34B H35A 2.2840 no . .
H34B H35B 2.4155 no . .
H35A H36A 2.8676 no . .
H35A H36B 2.3845 no . .
H35A H36C 2.3597 no . .
H35B H36A 2.3764 no . .
H35B H36B 2.8678 no . .
H35B H36C 2.3675 no . .
Te1 H14 3.3948 no . 4_565
C1 H29B 3.5781 no . 3_676
C2 H29B 3.5107 no . 3_676
C3 H22A 2.9697 no . 4_564
C3 H29B 3.1676 no . 3_676
C4 H17 3.1793 no . 2_646
C4 H22A 2.9466 no . 4_564
C4 H24B 3.1643 no . 4_564
C4 H29B 2.9234 no . 3_676
C4 H30A 3.4193 no . 3_666
C4 H32B 3.3383 no . 3_666
C5 H17 2.9824 no . 2_646
C5 H24B 3.4944 no . 4_564
C5 H29B 2.9226 no . 3_676
C5 H31B 3.5354 no . 3_676
C6 H17 3.3476 no . 2_646
C6 H29B 3.2770 no . 3_676
C6 H30B 3.2044 no . 3_676
C7 H13 3.0885 no . 4_565
C7 H14 3.5755 no . 4_565
C7 H30B 3.1645 no . 3_676
C8 H3 3.5505 no . 4_565
C8 H13 3.2061 no . 4_565
C8 H30B 3.4677 no . 3_676
C8 H32A 3.4577 no . 3_676
C9 H18 3.5084 no . 2_646
C9 H31B 3.0769 no . 3_676
C10 H17 3.4521 no . 2_646
C10 H18 3.1662 no . 2_646
C10 H24B 3.2350 no . 4_564
C10 H26A 3.5397 no . 4_564
C10 H29B 3.4813 no . 3_676
C10 H31B 3.0404 no . 3_676
C11 H7 3.0563 no . 2_646
C12 H7 3.3324 no . 2_646
C13 H7 3.4951 no . 2_646
C13 H14 3.1332 no . 3_666
C14 H7 3.3751 no . 2_646
C14 H13 3.1695 no . 3_666
C14 H14 3.5780 no . 3_666
C15 H7 3.1157 no . 2_646
C15 H8 3.0212 no . 2_646
C16 H7 2.9669 no . 2_646
C16 H8 3.3486 no . 2_646
C17 H8 3.4060 no . 2_646
C18 H8 3.2015 no . 2_646
C18 H22B 3.5182 no . 2_656
C18 H32A 3.4409 no . 4_565
C19 H8 2.8613 no . 2_646
C20 H8 2.7599 no . 2_646
C21 H26A 3.5457 no . 4_564
C21 H31B 3.5157 no . 3_676
C21 H33A 3.1601 no . 3_676
C22 H3 3.5300 no . 4_565
C22 H4 3.4418 no . 4_565
C22 H18 3.2302 no . 2_646
C22 H34A 3.4872 no . 3_666
C23 H4 3.5721 no . 4_565
C23 H28A 3.4302 no . 4_564
C23 H32B 3.4675 no . 2_656
C23 H35A 3.4497 no . 3_666
C24 H4 3.5058 no . 4_565
C24 H29B 3.4792 no . 2_646
C24 H32B 3.5326 no . 2_656
C24 H35A 3.3617 no . 3_666
C24 H36B 3.5755 no . 3_666
C25 H28B 3.2183 no . 2_557
C25 H28C 3.4231 no . 2_557
C25 H34B 3.3413 no . 2_656
C26 H21A 3.5557 no . 4_565
C26 H31B 3.5366 no . 2_646
C26 H34B 3.2638 no . 2_656
C27 H25B 3.5871 no . 2_547
C27 H33B 3.5051 no . 1_456
C27 H36C 3.4887 no . 4_466
C28 H23B 3.4427 no . 4_565
C28 H25A 3.1882 no . 2_547
C28 H25B 3.3032 no . 2_547
C28 H28C 3.4975 no . 3_568
C28 H36A 3.1193 no . 2_646
C28 H36C 3.3225 no . 4_466
C29 H21B 3.5526 no . 2_646
C29 H24A 3.4905 no . 2_656
C30 H4 3.4283 no . 3_666
C30 H21B 3.5443 no . 2_646
C31 H23A 3.4543 no . 2_646
C31 H26B 3.4907 no . 2_656
C31 H36B 3.5642 no . 4_565
C32 H4 3.2231 no . 3_666
C32 H23A 3.4091 no . 2_646
C33 H21A 3.4142 no . 3_676
C33 H25B 3.4968 no . 2_646
C33 H27B 3.5513 no . 1_654
C33 H28B 3.5333 no . 2_656
C34 H10 3.5010 no . 3_666
C34 H22B 3.1148 no . 3_666
C34 H25B 3.4327 no . 2_646
C35 H24A 3.2962 no . 3_666
C35 H27A 3.3582 no . 2_646
C35 H36C 3.3066 no . 3_765
C36 H24A 3.2756 no . 3_666
C36 H28B 3.4219 no . 2_656
C36 H28C 3.2083 no . 4_663
C36 H31A 3.5332 no . 4_564
H3 C8 3.5505 no . 4_564
H3 C22 3.5300 no . 4_564
H3 H8 3.2865 no . 4_564
H3 H20 3.1886 no . 3_666
H3 H22A 2.5866 no . 4_564
H3 H30A 3.1353 no . 3_666
H4 C22 3.4418 no . 4_564
H4 C23 3.5721 no . 4_564
H4 C24 3.5058 no . 4_564
H4 C30 3.4283 no . 3_666
H4 C32 3.2231 no . 3_666
H4 H17 3.4259 no . 2_646
H4 H22A 2.6027 no . 4_564
H4 H23A 3.3139 no . 4_564
H4 H24B 2.6826 no . 4_564
H4 H29B 3.3329 no . 3_676
H4 H30A 2.6925 no . 3_666
H4 H30B 3.4618 no . 3_666
H4 H32A 3.2330 no . 3_666
H4 H32B 2.4373 no . 3_666
H7 C11 3.0563 no . 2_656
H7 C12 3.3324 no . 2_656
H7 C13 3.4951 no . 2_656
H7 C14 3.3751 no . 2_656
H7 C15 3.1157 no . 2_656
H7 C16 2.9669 no . 2_656
H7 H13 3.0569 no . 4_565
H7 H14 3.1959 no . 4_565
H7 H30B 3.4668 no . 3_676
H8 C15 3.0212 no . 2_656
H8 C16 3.3486 no . 2_656
H8 C17 3.4060 no . 2_656
H8 C18 3.2015 no . 2_656
H8 C19 2.8613 no . 2_656
H8 C20 2.7599 no . 2_656
H8 H3 3.2865 no . 4_565
H8 H13 3.2595 no . 4_565
H8 H20 3.1401 no . 2_656
H8 H30A 3.3754 no . 2_656
H8 H32A 3.3919 no . 3_676
H10 C34 3.5010 no . 3_666
H10 H18 3.1112 no . 2_646
H10 H24B 2.6949 no . 4_564
H10 H26A 2.8691 no . 4_564
H10 H31B 3.2389 no . 3_676
H10 H32A 3.5929 no . 3_666
H10 H32B 2.9938 no . 3_666
H10 H34A 3.3223 no . 3_666
H10 H34B 2.8044 no . 3_666
H13 C7 3.0885 no . 4_564
H13 C8 3.2061 no . 4_564
H13 C14 3.1695 no . 3_666
H13 H7 3.0569 no . 4_564
H13 H8 3.2595 no . 4_564
H13 H14 2.9322 no . 3_666
H13 H17 3.5724 no . 3_676
H14 Te1 3.3948 no . 4_564
H14 C7 3.5755 no . 4_564
H14 C13 3.1332 no . 3_666
H14 C14 3.5780 no . 3_666
H14 H7 3.1959 no . 4_564
H14 H13 2.9322 no . 3_666
H17 C4 3.1793 no . 2_656
H17 C5 2.9824 no . 2_656
H17 C6 3.3476 no . 2_656
H17 C10 3.4521 no . 2_656
H17 H4 3.4259 no . 2_656
H17 H13 3.5724 no . 3_676
H18 C9 3.5084 no . 2_656
H18 C10 3.1662 no . 2_656
H18 C22 3.2302 no . 2_656
H18 H10 3.1112 no . 2_656
H18 H22A 2.9846 no . 2_656
H18 H22B 2.6147 no . 2_656
H18 H32A 3.1666 no . 4_565
H18 H34A 3.0027 no . 4_565
H20 H3 3.1886 no . 3_666
H20 H8 3.1401 no . 2_646
H21A C26 3.5557 no . 4_564
H21A C33 3.4142 no . 3_676
H21A H26A 2.6785 no . 4_564
H21A H28A 2.9827 no . 4_564
H21A H31B 3.0376 no . 3_676
H21A H33A 2.4859 no . 3_676
H21A H36A 3.2892 no . 3_676
H21B C29 3.5526 no . 2_656
H21B C30 3.5443 no . 2_656
H21B H29A 3.0590 no . 2_656
H21B H30A 2.8416 no . 2_656
H21B H32A 3.4380 no . 3_676
H21B H33A 3.0067 no . 3_676
H21B H36A 3.5222 no . 3_676
H22A C3 2.9697 no . 4_565
H22A C4 2.9466 no . 4_565
H22A H3 2.5866 no . 4_565
H22A H4 2.6027 no . 4_565
H22A H18 2.9846 no . 2_646
H22A H29B 3.1010 no . 2_646
H22A H30A 3.2293 no . 2_656
H22B C18 3.5182 no . 2_646
H22B C34 3.1148 no . 3_666
H22B H18 2.6147 no . 2_646
H22B H29A 3.2397 no . 2_646
H22B H29B 3.4168 no . 2_646
H22B H34A 2.5224 no . 3_666
H22B H34B 2.8936 no . 3_666
H22B H35A 3.2802 no . 3_666
H23A C31 3.4543 no . 2_656
H23A C32 3.4091 no . 2_656
H23A H4 3.3139 no . 4_565
H23A H28C 3.4530 no . 2_557
H23A H30A 3.1208 no . 2_656
H23A H31A 2.9397 no . 2_656
H23A H32B 2.7012 no . 2_656
H23A H33B 3.5984 no . 2_656
H23A H36A 3.4923 no . 3_676
H23A H36B 3.5770 no . 3_676
H23B C28 3.4427 no . 4_564
H23B H28A 2.4723 no . 4_564
H23B H28C 3.0435 no . 2_557
H23B H35A 2.9021 no . 3_666
H23B H36A 3.3298 no . 3_676
H24A C29 3.4905 no . 2_646
H24A C35 3.2962 no . 3_666
H24A C36 3.2756 no . 3_666
H24A H29A 2.9543 no . 2_646
H24A H29B 3.1114 no . 2_646
H24A H31A 3.2286 no . 2_646
H24A H31B 3.3300 no . 2_646
H24A H34A 3.1505 no . 3_666
H24A H35A 2.7371 no . 3_666
H24A H36B 2.6243 no . 3_666
H24A H36C 3.5370 no . 3_666
H24B C4 3.1643 no . 4_565
H24B C5 3.4944 no . 4_565
H24B C10 3.2350 no . 4_565
H24B H4 2.6826 no . 4_565
H24B H10 2.6949 no . 4_565
H24B H29A 3.5944 no . 2_646
H24B H29B 2.9633 no . 2_646
H24B H31B 3.1762 no . 2_646
H24B H32B 3.0130 no . 2_656
H24B H34B 3.4850 no . 2_656
H25A C28 3.1882 no . 2_557
H25A H28B 2.5636 no . 2_557
H25A H28C 2.9613 no . 2_557
H25A H35A 3.1386 no . 3_666
H25A H35B 3.0198 no . 1_456
H25B C27 3.5871 no . 2_557
H25B C28 3.3032 no . 2_557
H25B C33 3.4968 no . 2_656
H25B C34 3.4327 no . 2_656
H25B H27B 2.9289 no . 2_557
H25B H28B 2.9762 no . 2_557
H25B H28C 2.9902 no . 2_557
H25B H32B 3.2276 no . 2_656
H25B H33B 2.9596 no . 2_656
H25B H34B 2.7161 no . 2_656
H26A C10 3.5397 no . 4_565
H26A C21 3.5457 no . 4_565
H26A H10 2.8691 no . 4_565
H26A H21A 2.6785 no . 4_565
H26A H31B 3.1490 no . 2_646
H26A H33A 3.4161 no . 2_646
H26A H34B 2.6555 no . 2_656
H26B C31 3.4907 no . 2_646
H26B H27A 3.4441 no . 2_547
H26B H31A 3.0568 no . 2_646
H26B H31B 3.0385 no . 2_646
H26B H33A 3.2503 no . 2_646
H26B H33B 3.1949 no . 2_646
H26B H36B 3.3180 no . 3_666
H26B H36C 3.5506 no . 3_666
H27A C35 3.3582 no . 2_656
H27A H26B 3.4441 no . 2_557
H27A H27B 3.3275 no . 2_557
H27A H28B 3.4320 no . 2_557
H27A H33B 3.5839 no . 1_456
H27A H34B 3.1546 no . 2_656
H27A H35A 3.0979 no . 2_656
H27A H35B 2.8746 no . 2_656
H27A H36C 2.8388 no . 4_466
H27B C33 3.5513 no . 1_456
H27B H25B 2.9289 no . 2_547
H27B H27A 3.3275 no . 2_547
H27B H28B 3.3672 no . 2_557
H27B H33B 2.6246 no . 1_456
H27B H35B 2.8742 no . 1_456
H28A C23 3.4302 no . 4_565
H28A H21A 2.9827 no . 4_565
H28A H23B 2.4723 no . 4_565
H28A H28C 3.1027 no . 3_568
H28A H33A 3.4159 no . 2_646
H28A H35A 3.1952 no . 2_656
H28A H36A 2.8109 no . 2_646
H28A H36C 3.3533 no . 4_466
H28B C25 3.2183 no . 2_547
H28B C33 3.5333 no . 2_646
H28B C36 3.4219 no . 2_646
H28B H25A 2.5636 no . 2_547
H28B H25B 2.9762 no . 2_547
H28B H27A 3.4320 no . 2_547
H28B H27B 3.3672 no . 2_547
H28B H33A 2.9937 no . 2_646
H28B H33B 3.1824 no . 2_646
H28B H35B 3.3172 no . 2_646
H28B H36A 2.6303 no . 2_646
H28C C25 3.4231 no . 2_547
H28C C28 3.4975 no . 3_568
H28C C36 3.2083 no . 4_466
H28C H23A 3.4530 no . 2_547
H28C H23B 3.0435 no . 2_547
H28C H25A 2.9613 no . 2_547
H28C H25B 2.9902 no . 2_547
H28C H28A 3.1027 no . 3_568
H28C H28C 3.1568 no . 3_568
H28C H36A 3.4920 no . 2_646
H28C H36A 2.8949 no . 4_466
H28C H36B 3.5217 no . 4_466
H28C H36C 2.7479 no . 4_466
H29A H21B 3.0590 no . 2_646
H29A H22B 3.2397 no . 2_656
H29A H24A 2.9543 no . 2_656
H29A H24B 3.5944 no . 2_656
H29A H34A 2.7433 no . 4_565
H29A H36B 2.9542 no . 4_565
H29B C1 3.5781 no . 3_676
H29B C2 3.5107 no . 3_676
H29B C3 3.1676 no . 3_676
H29B C4 2.9234 no . 3_676
H29B C5 2.9226 no . 3_676
H29B C6 3.2770 no . 3_676
H29B C10 3.4813 no . 3_676
H29B C24 3.4792 no . 2_656
H29B H4 3.3329 no . 3_676
H29B H22A 3.1010 no . 2_656
H29B H22B 3.4168 no . 2_656
H29B H24A 3.1114 no . 2_656
H29B H24B 2.9633 no . 2_656
H30A C4 3.4193 no . 3_666
H30A H3 3.1353 no . 3_666
H30A H4 2.6925 no . 3_666
H30A H8 3.3754 no . 2_646
H30A H21B 2.8416 no . 2_646
H30A H22A 3.2293 no . 2_646
H30A H23A 3.1208 no . 2_646
H30B C6 3.2044 no . 3_676
H30B C7 3.1645 no . 3_676
H30B C8 3.4677 no . 3_676
H30B H4 3.4618 no . 3_666
H30B H7 3.4668 no . 3_676
H31A C36 3.5332 no . 4_565
H31A H23A 2.9397 no . 2_646
H31A H24A 3.2286 no . 2_656
H31A H26B 3.0568 no . 2_656
H31A H36B 2.6189 no . 4_565
H31B C5 3.5354 no . 3_676
H31B C9 3.0769 no . 3_676
H31B C10 3.0404 no . 3_676
H31B C21 3.5157 no . 3_676
H31B C26 3.5366 no . 2_656
H31B H10 3.2389 no . 3_676
H31B H21A 3.0376 no . 3_676
H31B H24A 3.3300 no . 2_656
H31B H24B 3.1762 no . 2_656
H31B H26A 3.1490 no . 2_656
H31B H26B 3.0385 no . 2_656
H32A C8 3.4577 no . 3_676
H32A C18 3.4409 no . 4_564
H32A H4 3.2330 no . 3_666
H32A H8 3.3919 no . 3_676
H32A H10 3.5929 no . 3_666
H32A H18 3.1666 no . 4_564
H32A H21B 3.4380 no . 3_676
H32B C4 3.3383 no . 3_666
H32B C23 3.4675 no . 2_646
H32B C24 3.5326 no . 2_646
H32B H4 2.4373 no . 3_666
H32B H10 2.9938 no . 3_666
H32B H23A 2.7012 no . 2_646
H32B H24B 3.0130 no . 2_646
H32B H25B 3.2276 no . 2_646
H33A C21 3.1601 no . 3_676
H33A H21A 2.4859 no . 3_676
H33A H21B 3.0067 no . 3_676
H33A H26A 3.4161 no . 2_656
H33A H26B 3.2503 no . 2_656
H33A H28A 3.4159 no . 2_656
H33A H28B 2.9937 no . 2_656
H33B C27 3.5051 no . 1_654
H33B H23A 3.5984 no . 2_646
H33B H25B 2.9596 no . 2_646
H33B H26B 3.1949 no . 2_656
H33B H27A 3.5839 no . 1_654
H33B H27B 2.6246 no . 1_654
H33B H28B 3.1824 no . 2_656
H34A C22 3.4872 no . 3_666
H34A H10 3.3223 no . 3_666
H34A H18 3.0027 no . 4_564
H34A H22B 2.5224 no . 3_666
H34A H24A 3.1505 no . 3_666
H34A H29A 2.7433 no . 4_564
H34B C25 3.3413 no . 2_646
H34B C26 3.2638 no . 2_646
H34B H10 2.8044 no . 3_666
H34B H22B 2.8936 no . 3_666
H34B H24B 3.4850 no . 2_646
H34B H25B 2.7161 no . 2_646
H34B H26A 2.6555 no . 2_646
H34B H27A 3.1546 no . 2_646
H35A C23 3.4497 no . 3_666
H35A C24 3.3617 no . 3_666
H35A H22B 3.2802 no . 3_666
H35A H23B 2.9021 no . 3_666
H35A H24A 2.7371 no . 3_666
H35A H25A 3.1386 no . 3_666
H35A H27A 3.0979 no . 2_646
H35A H28A 3.1952 no . 2_646
H35A H35B 3.5721 no . 3_765
H35A H36C 2.8731 no . 3_765
H35B H25A 3.0198 no . 1_654
H35B H27A 2.8746 no . 2_646
H35B H27B 2.8742 no . 1_654
H35B H28B 3.3172 no . 2_656
H35B H35A 3.5721 no . 3_765
H35B H36C 2.8730 no . 3_765
H36A C28 3.1193 no . 2_656
H36A H21A 3.2892 no . 3_676
H36A H21B 3.5222 no . 3_676
H36A H23A 3.4923 no . 3_676
H36A H23B 3.3298 no . 3_676
H36A H28A 2.8109 no . 2_656
H36A H28B 2.6303 no . 2_656
H36A H28C 3.4920 no . 2_656
H36A H28C 2.8949 no . 4_663
H36B C24 3.5755 no . 3_666
H36B C31 3.5642 no . 4_564
H36B H23A 3.5770 no . 3_676
H36B H24A 2.6243 no . 3_666
H36B H26B 3.3180 no . 3_666
H36B H28C 3.5217 no . 4_663
H36B H29A 2.9542 no . 4_564
H36B H31A 2.6189 no . 4_564
H36C C27 3.4887 no . 4_663
H36C C28 3.3225 no . 4_663
H36C C35 3.3066 no . 3_765
H36C H24A 3.5370 no . 3_666
H36C H26B 3.5506 no . 3_666
H36C H27A 2.8388 no . 4_663
H36C H28A 3.3533 no . 4_663
H36C H28C 2.7479 no . 4_663
H36C H35A 2.8731 no . 3_765
H36C H35B 2.8730 no . 3_765
H36C H36C 3.5168 no . 3_765

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

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