# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_nishiyama5
_database_code_depnum_ccdc_archive 'CCDC 2004281'
loop_
_audit_author_name
_audit_author_address
'Ikuyoshi Tomita'
;Tokyo Tech
Japan
;
_audit_update_record             
;
2020-05-17 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H16 O2 Te'
_chemical_formula_moiety         'C18 H16 O2 Te'
_chemical_formula_weight         391.92
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 1/2+X,-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.4073(17)
_cell_length_b                   13.2209(15)
_cell_length_c                   6.2891(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1530.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4859
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768.00
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.981

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            7986
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_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             2818
_reflns_number_gt                2278
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1507
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2818
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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         1.580
_refine_diff_density_min         -1.630
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  997 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.94(6)

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
(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.10664(2) 0.19436(3) 0.39697(17) 0.02051(19) Uani 1.0 4 d . . .
O1 O 0.0752(4) 0.3670(5) 0.1515(11) 0.0294(14) Uani 1.0 4 d . . .
O2 O 0.0815(3) -0.0146(4) 0.4099(18) 0.0245(12) Uani 1.0 4 d . . .
C1 C 0.1511(5) 0.3252(6) 0.5257(14) 0.0193(18) Uani 1.0 4 d . . .
C2 C 0.1852(5) 0.3019(6) 0.7119(16) 0.0226(19) Uani 1.0 4 d . . .
C3 C 0.1864(6) 0.2004(6) 0.7856(15) 0.024(2) Uani 1.0 4 d . . .
C4 C 0.1522(5) 0.1274(6) 0.6632(14) 0.0207(17) Uani 1.0 4 d . . .
C5 C 0.1495(5) 0.4275(6) 0.4291(17) 0.025(3) Uani 1.0 4 d . . .
C6 C 0.1874(6) 0.5081(6) 0.5259(15) 0.0242(19) Uani 1.0 4 d . . .
C7 C 0.1857(6) 0.6050(6) 0.433(3) 0.034(3) Uani 1.0 4 d . . .
C8 C 0.1470(6) 0.6239(6) 0.2541(16) 0.027(2) Uani 1.0 4 d . . .
C9 C 0.1084(5) 0.5452(7) 0.1517(17) 0.026(2) Uani 1.0 4 d . . .
C10 C 0.1106(5) 0.4487(7) 0.2414(18) 0.024(2) Uani 1.0 4 d . . .
C11 C 0.0289(6) 0.3839(7) -0.0266(16) 0.031(3) Uani 1.0 4 d . . .
C12 C 0.1522(6) 0.0188(6) 0.7171(16) 0.026(2) Uani 1.0 4 d . . .
C13 C 0.1875(4) -0.0182(5) 0.894(3) 0.0243(15) Uani 1.0 4 d . . .
C14 C 0.1887(5) -0.1208(7) 0.9402(14) 0.027(3) Uani 1.0 4 d . . .
C15 C 0.1538(6) -0.1900(6) 0.8115(16) 0.0230(19) Uani 1.0 4 d . . .
C16 C 0.1155(5) -0.1561(7) 0.6371(17) 0.0228(18) Uani 1.0 4 d . . .
C17 C 0.1156(5) -0.0530(7) 0.5873(15) 0.0215(18) Uani 1.0 4 d . . .
C18 C 0.0371(7) -0.0806(7) 0.2841(17) 0.037(3) Uani 1.0 4 d . . .
H1 H 0.2081 0.3537 0.7924 0.0271 Uiso 1.0 4 calc R . .
H2 H 0.2099 0.1830 0.9150 0.0288 Uiso 1.0 4 calc R . .
H3 H 0.2140 0.4970 0.6533 0.0291 Uiso 1.0 4 calc R . .
H4 H 0.2123 0.6584 0.4974 0.0402 Uiso 1.0 4 calc R . .
H5 H 0.1457 0.6904 0.1970 0.0324 Uiso 1.0 4 calc R . .
H6 H 0.0816 0.5577 0.0253 0.0312 Uiso 1.0 4 calc R . .
H7A H 0.0489 0.4383 -0.1146 0.0372 Uiso 1.0 4 calc R . .
H8B H -0.0196 0.4032 0.0236 0.0372 Uiso 1.0 4 calc R . .
H9C H 0.0254 0.3218 -0.1110 0.0372 Uiso 1.0 4 calc R . .
H10 H 0.2116 0.0276 0.9870 0.0292 Uiso 1.0 4 calc R . .
H11 H 0.2141 -0.1438 1.0625 0.0327 Uiso 1.0 4 calc R . .
H12 H 0.1560 -0.2602 0.8428 0.0275 Uiso 1.0 4 calc R . .
H13 H 0.0892 -0.2025 0.5512 0.0273 Uiso 1.0 4 calc R . .
H14A H 0.0677 -0.1321 0.2168 0.0444 Uiso 1.0 4 calc R . .
H15B H 0.0122 -0.0412 0.1741 0.0444 Uiso 1.0 4 calc R . .
H16C H 0.0011 -0.1136 0.3755 0.0444 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 2.078(8) yes . .
Te1 C4 2.071(9) yes . .
O1 C10 1.383(11) yes . .
O1 C11 1.426(13) yes . .
O2 C17 1.377(14) yes . .
O2 C18 1.433(13) yes . .
C1 C2 1.363(13) yes . .
C1 C5 1.483(11) yes . .
C2 C3 1.421(11) yes . .
C3 C4 1.385(12) yes . .
C4 C12 1.475(12) yes . .
C5 C6 1.412(12) yes . .
C5 C10 1.409(15) yes . .
C6 C7 1.409(12) yes . .
C7 C8 1.356(16) yes . .
C8 C9 1.415(13) yes . .
C9 C10 1.395(13) yes . .
C12 C13 1.380(17) yes . .
C12 C17 1.422(13) yes . .
C13 C14 1.386(11) yes . .
C14 C15 1.382(13) yes . .
C15 C16 1.378(14) yes . .
C16 C17 1.399(12) yes . .
C2 H1 0.950 no . .
C3 H2 0.950 no . .
C6 H3 0.950 no . .
C7 H4 0.950 no . .
C8 H5 0.950 no . .
C9 H6 0.950 no . .
C11 H7A 0.980 no . .
C11 H8B 0.980 no . .
C11 H9C 0.980 no . .
C13 H10 0.950 no . .
C14 H11 0.950 no . .
C15 H12 0.950 no . .
C16 H13 0.950 no . .
C18 H14A 0.980 no . .
C18 H15B 0.980 no . .
C18 H16C 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 C4 83.2(4) yes . . .
C10 O1 C11 118.7(7) yes . . .
C17 O2 C18 118.9(7) yes . . .
Te1 C1 C2 109.1(6) yes . . .
Te1 C1 C5 126.3(7) yes . . .
C2 C1 C5 124.5(8) yes . . .
C1 C2 C3 120.1(8) yes . . .
C2 C3 C4 118.0(9) yes . . .
Te1 C4 C3 109.6(6) yes . . .
Te1 C4 C12 127.0(7) yes . . .
C3 C4 C12 123.4(8) yes . . .
C1 C5 C6 120.1(9) yes . . .
C1 C5 C10 122.3(8) yes . . .
C6 C5 C10 117.5(8) yes . . .
C5 C6 C7 119.8(9) yes . . .
C6 C7 C8 121.6(9) yes . . .
C7 C8 C9 120.4(8) yes . . .
C8 C9 C10 118.3(9) yes . . .
O1 C10 C5 115.2(8) yes . . .
O1 C10 C9 122.4(9) yes . . .
C5 C10 C9 122.4(9) yes . . .
C4 C12 C13 122.1(8) yes . . .
C4 C12 C17 121.2(9) yes . . .
C13 C12 C17 116.7(8) yes . . .
C12 C13 C14 121.5(10) yes . . .
C13 C14 C15 121.2(10) yes . . .
C14 C15 C16 119.3(8) yes . . .
C15 C16 C17 119.7(9) yes . . .
O2 C17 C12 115.8(8) yes . . .
O2 C17 C16 122.7(8) yes . . .
C12 C17 C16 121.5(9) yes . . .
C1 C2 H1 119.970 no . . .
C3 C2 H1 119.972 no . . .
C2 C3 H2 120.984 no . . .
C4 C3 H2 120.988 no . . .
C5 C6 H3 120.123 no . . .
C7 C6 H3 120.113 no . . .
C6 C7 H4 119.201 no . . .
C8 C7 H4 119.207 no . . .
C7 C8 H5 119.788 no . . .
C9 C8 H5 119.781 no . . .
C8 C9 H6 120.878 no . . .
C10 C9 H6 120.870 no . . .
O1 C11 H7A 109.469 no . . .
O1 C11 H8B 109.473 no . . .
O1 C11 H9C 109.469 no . . .
H7A C11 H8B 109.472 no . . .
H7A C11 H9C 109.470 no . . .
H8B C11 H9C 109.474 no . . .
C12 C13 H10 119.246 no . . .
C14 C13 H10 119.239 no . . .
C13 C14 H11 119.379 no . . .
C15 C14 H11 119.376 no . . .
C14 C15 H12 120.373 no . . .
C16 C15 H12 120.365 no . . .
C15 C16 H13 120.165 no . . .
C17 C16 H13 120.166 no . . .
O2 C18 H14A 109.476 no . . .
O2 C18 H15B 109.476 no . . .
O2 C18 H16C 109.475 no . . .
H14A C18 H15B 109.467 no . . .
H14A C18 H16C 109.468 no . . .
H15B C18 H16C 109.464 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 C4 C3 0.7(5) no . . . .
C1 Te1 C4 C12 -177.1(7) no . . . .
C4 Te1 C1 C2 -0.7(5) no . . . .
C4 Te1 C1 C5 176.8(7) no . . . .
C11 O1 C10 C5 173.9(7) no . . . .
C11 O1 C10 C9 -6.6(13) no . . . .
C18 O2 C17 C12 -173.4(8) no . . . .
C18 O2 C17 C16 7.4(13) no . . . .
Te1 C1 C2 C3 0.6(10) no . . . .
Te1 C1 C5 C6 -174.6(6) no . . . .
Te1 C1 C5 C10 6.0(12) no . . . .
C2 C1 C5 C6 2.6(14) no . . . .
C2 C1 C5 C10 -176.9(8) no . . . .
C5 C1 C2 C3 -177.0(8) no . . . .
C1 C2 C3 C4 -0.0(14) no . . . .
C2 C3 C4 Te1 -0.6(11) no . . . .
C2 C3 C4 C12 177.3(8) no . . . .
Te1 C4 C12 C13 176.7(6) no . . . .
Te1 C4 C12 C17 -3.1(13) no . . . .
C3 C4 C12 C13 -0.9(14) no . . . .
C3 C4 C12 C17 179.3(8) no . . . .
C1 C5 C6 C7 180.0(8) no . . . .
C1 C5 C10 O1 -1.3(13) no . . . .
C1 C5 C10 C9 179.2(8) no . . . .
C6 C5 C10 O1 179.2(8) no . . . .
C6 C5 C10 C9 -0.3(13) no . . . .
C10 C5 C6 C7 -0.5(13) no . . . .
C5 C6 C7 C8 1.5(15) no . . . .
C6 C7 C8 C9 -1.7(16) no . . . .
C7 C8 C9 C10 0.8(14) no . . . .
C8 C9 C10 O1 -179.3(8) no . . . .
C8 C9 C10 C5 0.2(14) no . . . .
C4 C12 C13 C14 -178.3(8) no . . . .
C4 C12 C17 O2 0.6(13) no . . . .
C4 C12 C17 C16 179.8(8) no . . . .
C13 C12 C17 O2 -179.2(8) no . . . .
C13 C12 C17 C16 0.0(14) no . . . .
C17 C12 C13 C14 1.6(14) no . . . .
C12 C13 C14 C15 -0.8(15) no . . . .
C13 C14 C15 C16 -1.6(14) no . . . .
C14 C15 C16 C17 3.1(14) no . . . .
C15 C16 C17 O2 176.8(8) no . . . .
C15 C16 C17 C12 -2.3(13) 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 O1 2.815(7) no . .
Te1 O2 2.803(5) no . .
Te1 C10 3.503(9) no . .
Te1 C17 3.486(9) no . .
O1 C1 2.792(12) no . .
O2 C4 2.785(12) no . .
C2 C6 2.966(11) no . .
C3 C13 2.970(11) no . .
C5 C8 2.821(12) no . .
C6 C9 2.810(14) no . .
C7 C10 2.762(14) no . .
C9 C11 2.819(14) no . .
C12 C15 2.824(11) no . .
C13 C16 2.774(14) no . .
C14 C17 2.746(13) no . .
C16 C18 2.830(15) no . .
O1 C2 3.532(12) no . 1_554
O2 C18 3.449(14) no . 4_555
C2 O1 3.532(12) no . 1_556
C2 C11 3.487(14) no . 1_556
C8 C11 3.520(15) no . 4_565
C9 C11 3.369(14) no . 4_565
C11 C2 3.487(14) no . 1_554
C11 C8 3.520(15) no . 4_564
C11 C9 3.369(14) no . 4_564
C14 C18 3.570(15) no . 1_556
C17 C18 3.543(14) no . 4_555
C18 O2 3.449(14) no . 4_554
C18 C14 3.570(15) no . 1_554
C18 C17 3.543(14) no . 4_554
O1 H6 2.6463 no . .
O2 H13 2.6422 no . .
C1 H2 3.2709 no . .
C1 H3 2.6725 no . .
C2 H3 2.6587 no . .
C3 H10 2.6527 no . .
C4 H1 3.2661 no . .
C4 H10 2.6611 no . .
C5 H1 2.7085 no . .
C5 H4 3.2924 no . .
C5 H6 3.3133 no . .
C6 H1 2.6686 no . .
C6 H5 3.2679 no . .
C7 H6 3.2616 no . .
C8 H3 3.2622 no . .
C9 H4 3.2598 no . .
C9 H7A 2.4495 no . .
C9 H8B 3.1178 no . .
C10 H3 3.2772 no . .
C10 H5 3.2715 no . .
C10 H7A 2.5144 no . .
C10 H8B 2.8255 no . .
C10 H9C 3.1923 no . .
C11 H6 2.5159 no . .
C12 H2 2.7184 no . .
C12 H11 3.2622 no . .
C12 H13 3.3160 no . .
C13 H2 2.6954 no . .
C13 H12 3.2679 no . .
C14 H13 3.2417 no . .
C15 H10 3.2602 no . .
C16 H11 3.2367 no . .
C16 H14A 2.8040 no . .
C16 H16C 2.7317 no . .
C17 H10 3.2523 no . .
C17 H12 3.2624 no . .
C17 H14A 2.7013 no . .
C17 H15B 3.2246 no . .
C17 H16C 2.6188 no . .
C18 H13 2.5182 no . .
H1 H2 2.3843 no . .
H1 H3 2.0900 no . .
H2 H10 2.1043 no . .
H3 H4 2.3489 no . .
H4 H5 2.2912 no . .
H5 H6 2.3740 no . .
H6 H7A 1.9047 no . .
H6 H8B 2.7646 no . .
H6 H9C 3.3962 no . .
H10 H11 2.3163 no . .
H11 H12 2.3280 no . .
H12 H13 2.3361 no . .
H13 H14A 2.3339 no . .
H13 H15B 3.4908 no . .
H13 H16C 2.2889 no . .
Te1 H2 3.5809 no . 1_554
Te1 H2 3.3822 no . 2_554
Te1 H15B 3.4532 no . 4_555
O1 H1 3.3334 no . 1_554
O2 H15B 2.5062 no . 4_555
C1 H1 3.0019 no . 2_554
C1 H2 3.2505 no . 2_554
C1 H7A 3.2999 no . 1_556
C1 H9C 3.2521 no . 1_556
C2 H1 3.3598 no . 2_554
C2 H2 3.1127 no . 2_554
C2 H7A 3.2758 no . 1_556
C2 H9C 3.1559 no . 1_556
C3 H2 3.0218 no . 2_554
C3 H9C 3.4323 no . 1_556
C3 H10 3.5034 no . 2_554
C4 H2 3.0693 no . 2_554
C4 H10 3.0424 no . 2_554
C4 H15B 3.2343 no . 4_555
C4 H16C 3.1266 no . 4_555
C5 H1 2.9252 no . 2_554
C5 H3 3.1876 no . 2_554
C5 H7A 3.4186 no . 1_556
C5 H8B 3.3291 no . 4_565
C6 H1 3.1658 no . 2_554
C6 H3 2.9673 no . 2_554
C6 H7A 3.5300 no . 1_556
C6 H8B 3.3043 no . 4_565
C7 H3 2.9226 no . 2_554
C7 H4 3.3956 no . 2_554
C7 H8B 3.1119 no . 4_565
C7 H12 3.1805 no . 1_565
C7 H12 3.4619 no . 2_564
C7 H13 3.1906 no . 1_565
C8 H3 3.1251 no . 2_554
C8 H4 3.0862 no . 2_554
C8 H8B 2.9150 no . 4_565
C8 H9C 3.3614 no . 4_565
C8 H11 3.5225 no . 1_564
C8 H12 3.0106 no . 1_564
C8 H13 3.1444 no . 1_565
C8 H14A 3.5487 no . 1_565
C9 H3 3.3314 no . 2_554
C9 H7A 3.2540 no . 4_565
C9 H8B 2.9330 no . 4_565
C9 H9C 3.3731 no . 4_565
C9 H12 3.3407 no . 1_564
C10 H1 3.5743 no . 1_554
C10 H1 3.5802 no . 2_554
C10 H3 3.3372 no . 2_554
C10 H7A 3.4165 no . 4_565
C10 H8B 3.1280 no . 4_565
C11 H1 3.5133 no . 1_554
C11 H6 3.5603 no . 4_564
C11 H13 3.2737 no . 4_554
C12 H10 2.8979 no . 2_554
C12 H11 3.4104 no . 2_554
C12 H15B 3.0520 no . 4_555
C12 H16C 3.2430 no . 4_555
C13 H10 3.2218 no . 2_554
C13 H11 3.2239 no . 2_554
C13 H14A 3.3528 no . 1_556
C14 H4 3.4599 no . 2_545
C14 H5 3.0771 no . 1_546
C14 H11 2.9893 no . 2_554
C14 H14A 2.8301 no . 1_556
C15 H4 3.0136 no . 1_545
C15 H4 3.3853 no . 2_545
C15 H5 2.8983 no . 1_546
C15 H11 2.9569 no . 2_554
C15 H14A 3.0971 no . 1_556
C16 H4 3.1562 no . 1_545
C16 H5 3.4768 no . 1_545
C16 H11 3.1756 no . 2_554
C16 H15B 3.5189 no . 4_555
C17 H10 3.4139 no . 2_554
C17 H11 3.3610 no . 2_554
C17 H15B 2.7168 no . 4_555
C17 H16C 3.5702 no . 4_555
C18 H9C 3.4542 no . 4_555
C18 H15B 3.0708 no . 4_555
H1 O1 3.3334 no . 1_556
H1 C1 3.0019 no . 2_555
H1 C2 3.3598 no . 2_555
H1 C5 2.9252 no . 2_555
H1 C6 3.1658 no . 2_555
H1 C10 3.5743 no . 1_556
H1 C10 3.5802 no . 2_555
H1 C11 3.5133 no . 1_556
H1 H1 3.5023 no . 2_554
H1 H1 3.5023 no . 2_555
H1 H3 3.2863 no . 2_555
H1 H7A 3.1908 no . 1_556
H1 H9C 3.4438 no . 1_556
H2 Te1 3.5809 no . 1_556
H2 Te1 3.3822 no . 2_555
H2 C1 3.2505 no . 2_555
H2 C2 3.1127 no . 2_555
H2 C3 3.0218 no . 2_555
H2 C4 3.0693 no . 2_555
H2 H2 3.4738 no . 2_554
H2 H2 3.4738 no . 2_555
H3 C5 3.1876 no . 2_555
H3 C6 2.9673 no . 2_555
H3 C7 2.9226 no . 2_555
H3 C8 3.1251 no . 2_555
H3 C9 3.3314 no . 2_555
H3 C10 3.3372 no . 2_555
H3 H1 3.2863 no . 2_554
H3 H3 3.4124 no . 2_554
H3 H3 3.4124 no . 2_555
H3 H4 3.3278 no . 2_555
H3 H6 3.4718 no . 1_556
H3 H7A 3.4591 no . 1_556
H3 H12 3.5863 no . 1_565
H4 C7 3.3956 no . 2_555
H4 C8 3.0862 no . 2_555
H4 C14 3.4599 no . 2_564
H4 C15 3.0136 no . 1_565
H4 C15 3.3853 no . 2_564
H4 C16 3.1562 no . 1_565
H4 H3 3.3278 no . 2_554
H4 H4 3.4369 no . 2_554
H4 H4 3.4369 no . 2_555
H4 H5 2.9298 no . 2_555
H4 H11 2.9731 no . 2_564
H4 H12 2.6367 no . 1_565
H4 H12 2.8239 no . 2_564
H4 H13 2.9372 no . 1_565
H5 C14 3.0771 no . 1_564
H5 C15 2.8983 no . 1_564
H5 C16 3.4768 no . 1_565
H5 H4 2.9298 no . 2_554
H5 H8B 3.3377 no . 4_565
H5 H9C 3.3768 no . 4_565
H5 H11 2.6649 no . 1_564
H5 H12 2.3288 no . 1_564
H5 H13 2.8365 no . 1_565
H5 H14A 2.7544 no . 1_565
H6 C11 3.5603 no . 4_565
H6 H3 3.4718 no . 1_554
H6 H7A 3.3025 no . 4_565
H6 H8B 3.3948 no . 4_564
H6 H8B 3.3751 no . 4_565
H6 H9C 3.4130 no . 4_565
H6 H12 2.9974 no . 1_564
H7A C1 3.2999 no . 1_554
H7A C2 3.2758 no . 1_554
H7A C5 3.4186 no . 1_554
H7A C6 3.5300 no . 1_554
H7A C9 3.2540 no . 4_564
H7A C10 3.4165 no . 4_564
H7A H1 3.1908 no . 1_554
H7A H3 3.4591 no . 1_554
H7A H6 3.3025 no . 4_564
H7A H8B 3.1396 no . 4_564
H8B C5 3.3291 no . 4_564
H8B C6 3.3043 no . 4_564
H8B C7 3.1119 no . 4_564
H8B C8 2.9150 no . 4_564
H8B C9 2.9330 no . 4_564
H8B C10 3.1280 no . 4_564
H8B H5 3.3377 no . 4_564
H8B H6 3.3751 no . 4_564
H8B H6 3.3948 no . 4_565
H8B H7A 3.1396 no . 4_565
H8B H13 2.9523 no . 4_554
H9C C1 3.2521 no . 1_554
H9C C2 3.1559 no . 1_554
H9C C3 3.4323 no . 1_554
H9C C8 3.3614 no . 4_564
H9C C9 3.3731 no . 4_564
H9C C18 3.4542 no . 4_554
H9C H1 3.4438 no . 1_554
H9C H5 3.3768 no . 4_564
H9C H6 3.4130 no . 4_564
H9C H13 2.8249 no . 4_554
H9C H14A 3.2253 no . 4_554
H9C H16C 2.7974 no . 4_554
H10 C3 3.5034 no . 2_555
H10 C4 3.0424 no . 2_555
H10 C12 2.8979 no . 2_555
H10 C13 3.2218 no . 2_555
H10 C17 3.4139 no . 2_555
H10 H10 3.4480 no . 2_554
H10 H10 3.4480 no . 2_555
H11 C8 3.5225 no . 1_546
H11 C12 3.4104 no . 2_555
H11 C13 3.2239 no . 2_555
H11 C14 2.9893 no . 2_555
H11 C15 2.9569 no . 2_555
H11 C16 3.1756 no . 2_555
H11 C17 3.3610 no . 2_555
H11 H4 2.9731 no . 2_545
H11 H5 2.6649 no . 1_546
H11 H11 3.4113 no . 2_554
H11 H11 3.4113 no . 2_555
H11 H12 3.3456 no . 2_555
H11 H14A 2.8677 no . 1_556
H12 C7 3.1805 no . 1_545
H12 C7 3.4619 no . 2_545
H12 C8 3.0106 no . 1_546
H12 C9 3.3407 no . 1_546
H12 H3 3.5863 no . 1_545
H12 H4 2.6367 no . 1_545
H12 H4 2.8239 no . 2_545
H12 H5 2.3288 no . 1_546
H12 H6 2.9974 no . 1_546
H12 H11 3.3456 no . 2_554
H12 H14A 3.3233 no . 1_556
H13 C7 3.1906 no . 1_545
H13 C8 3.1444 no . 1_545
H13 C11 3.2737 no . 4_555
H13 H4 2.9372 no . 1_545
H13 H5 2.8365 no . 1_545
H13 H8B 2.9523 no . 4_555
H13 H9C 2.8249 no . 4_555
H14A C8 3.5487 no . 1_545
H14A C13 3.3528 no . 1_554
H14A C14 2.8301 no . 1_554
H14A C15 3.0971 no . 1_554
H14A H5 2.7544 no . 1_545
H14A H9C 3.2253 no . 4_555
H14A H11 2.8677 no . 1_554
H14A H12 3.3233 no . 1_554
H15B Te1 3.4532 no . 4_554
H15B O2 2.5062 no . 4_554
H15B C4 3.2343 no . 4_554
H15B C12 3.0520 no . 4_554
H15B C16 3.5189 no . 4_554
H15B C17 2.7168 no . 4_554
H15B C18 3.0708 no . 4_554
H15B H15B 3.3578 no . 4_554
H15B H15B 3.3578 no . 4_555
H15B H16C 2.7878 no . 4_554
H16C C4 3.1266 no . 4_554
H16C C12 3.2430 no . 4_554
H16C C17 3.5702 no . 4_554
H16C H9C 2.7974 no . 4_555
H16C H15B 2.7878 no . 4_555
####################################################################### 
# 
# 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_nishiyama9
_database_code_depnum_ccdc_archive 'CCDC 2004282'
loop_
_audit_author_name
_audit_author_address
'Ikuyoshi Tomita'
;Tokyo Tech
Japan
;
_audit_update_record             
;
2020-05-17 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H16 Br2 O2 Te'
_chemical_formula_moiety         'C18 H16 Br2 O2 Te'
_chemical_formula_weight         551.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.6046(9)
_cell_length_b                   10.5390(10)
_cell_length_c                   19.635(2)
_cell_angle_alpha                99.405(3)
_cell_angle_beta                 103.196(3)
_cell_angle_gamma                102.209(4)
_cell_volume                     1843.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11624
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.00
_exptl_absorpt_coefficient_mu    5.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_T_max  0.551

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17317
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             8126
_reflns_number_gt                5540
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3573
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8126
_refine_ls_number_parameters     415
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          0.004
_refine_diff_density_max         3.480
_refine_diff_density_min         -2.590
_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
(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.31371(13) 0.31588(12) 0.53929(6) 0.0279(4) Uani 1.0 2 d . . .
Te2 Te 0.20798(13) 0.21089(12) 0.04115(6) 0.0281(4) Uani 1.0 2 d . . .
Br1 Br 0.4550(3) 0.3142(2) 0.43637(11) 0.0354(5) Uani 1.0 2 d . . .
Br2 Br 0.1684(3) 0.2905(2) 0.64029(11) 0.0360(5) Uani 1.0 2 d . . .
Br3 Br 0.4691(2) 0.2955(2) 0.14158(11) 0.0366(5) Uani 1.0 2 d . . .
Br4 Br -0.0416(3) 0.1469(2) -0.06723(11) 0.0373(5) Uani 1.0 2 d . . .
O1 O 0.1193(15) 0.4285(15) 0.4598(8) 0.038(4) Uani 1.0 2 d . . .
O2 O 0.5563(15) 0.3919(14) 0.6536(8) 0.038(4) Uani 1.0 2 d . . .
O3 O 0.3296(18) 0.0532(14) -0.0392(9) 0.043(4) Uani 1.0 2 d . . .
O4 O 0.1034(19) 0.2273(18) 0.1646(9) 0.051(5) Uani 1.0 2 d . . .
C1 C 0.131(2) 0.1686(19) 0.4646(10) 0.030(5) Uani 1.0 2 d . . .
C2 C 0.157(3) 0.0468(18) 0.4685(10) 0.032(5) Uani 1.0 2 d . . .
C3 C 0.293(3) 0.0397(19) 0.5197(12) 0.036(5) Uani 1.0 2 d . . .
C4 C 0.396(3) 0.1497(16) 0.5597(10) 0.033(5) Uani 1.0 2 d . . .
C5 C 0.009(3) 0.196(3) 0.4203(10) 0.039(6) Uani 1.0 2 d . . .
C6 C -0.112(2) 0.092(2) 0.3765(12) 0.037(5) Uani 1.0 2 d . . .
C7 C -0.235(3) 0.121(2) 0.3352(12) 0.040(5) Uani 1.0 2 d . . .
C8 C -0.248(3) 0.245(3) 0.3355(11) 0.042(6) Uani 1.0 2 d . . .
C9 C -0.129(3) 0.355(2) 0.3769(10) 0.034(5) Uani 1.0 2 d . . .
C10 C -0.0026(19) 0.320(2) 0.4178(10) 0.031(4) Uani 1.0 2 d . . .
C11 C 0.138(3) 0.554(3) 0.4385(12) 0.044(6) Uani 1.0 2 d . . .
C12 C 0.533(3) 0.160(2) 0.6140(10) 0.033(5) Uani 1.0 2 d . . .
C13 C 0.586(3) 0.0443(19) 0.6212(11) 0.033(5) Uani 1.0 2 d . . .
C14 C 0.714(3) 0.059(3) 0.6685(12) 0.043(5) Uani 1.0 2 d . . .
C15 C 0.803(3) 0.176(3) 0.7129(12) 0.053(7) Uani 1.0 2 d . . .
C16 C 0.749(2) 0.294(2) 0.7091(10) 0.030(4) Uani 1.0 2 d . . .
C17 C 0.6171(19) 0.2838(19) 0.6599(10) 0.027(4) Uani 1.0 2 d . . .
C18 C 0.629(3) 0.511(2) 0.7054(11) 0.040(5) Uani 1.0 2 d . . .
C19 C 0.313(2) 0.314(2) -0.0258(11) 0.029(4) Uani 1.0 2 d . . .
C20 C 0.305(2) 0.4467(19) -0.0106(11) 0.032(5) Uani 1.0 2 d . . .
C21 C 0.223(3) 0.485(3) 0.0401(11) 0.039(5) Uani 1.0 2 d . . .
C22 C 0.153(3) 0.394(2) 0.0706(13) 0.047(6) Uani 1.0 2 d . . .
C23 C 0.380(3) 0.260(3) -0.0779(12) 0.039(5) Uani 1.0 2 d . . .
C24 C 0.435(2) 0.328(3) -0.1227(12) 0.039(5) Uani 1.0 2 d . . .
C25 C 0.495(3) 0.272(3) -0.1731(12) 0.056(7) Uani 1.0 2 d . . .
C26 C 0.510(3) 0.141(3) -0.1779(13) 0.044(6) Uani 1.0 2 d . . .
C27 C 0.451(3) 0.066(3) -0.1338(11) 0.048(7) Uani 1.0 2 d . . .
C28 C 0.388(3) 0.123(2) -0.0834(11) 0.036(5) Uani 1.0 2 d . . .
C29 C 0.310(3) -0.090(3) -0.0518(13) 0.047(6) Uani 1.0 2 d . . .
C30 C 0.067(2) 0.4158(18) 0.1217(10) 0.029(4) Uani 1.0 2 d . . .
C31 C -0.001(2) 0.523(3) 0.1226(11) 0.041(6) Uani 1.0 2 d . . .
C32 C -0.093(3) 0.538(3) 0.1665(12) 0.038(5) Uani 1.0 2 d . . .
C33 C -0.120(3) 0.450(3) 0.2109(12) 0.040(5) Uani 1.0 2 d . . .
C34 C -0.056(2) 0.346(3) 0.2114(11) 0.036(5) Uani 1.0 2 d . . .
C35 C 0.035(3) 0.3269(19) 0.1676(11) 0.034(5) Uani 1.0 2 d . . .
C36 C 0.093(3) 0.145(3) 0.2132(12) 0.041(5) Uani 1.0 2 d . . .
H1 H 0.0884 -0.0322 0.4386 0.0389 Uiso 1.0 2 calc R . .
H2 H 0.3074 -0.0451 0.5245 0.0430 Uiso 1.0 2 calc R . .
H3 H -0.1097 0.0015 0.3751 0.0438 Uiso 1.0 2 calc R . .
H4 H -0.3136 0.0490 0.3052 0.0477 Uiso 1.0 2 calc R . .
H5 H -0.3362 0.2589 0.3082 0.0500 Uiso 1.0 2 calc R . .
H6 H -0.1323 0.4451 0.3777 0.0406 Uiso 1.0 2 calc R . .
H7B H 0.1518 0.5415 0.3901 0.0525 Uiso 1.0 2 calc R . .
H8A H 0.2250 0.6182 0.4722 0.0525 Uiso 1.0 2 calc R . .
H9C H 0.0499 0.5864 0.4386 0.0525 Uiso 1.0 2 calc R . .
H10 H 0.5307 -0.0410 0.5927 0.0400 Uiso 1.0 2 calc R . .
H11 H 0.7471 -0.0196 0.6720 0.0521 Uiso 1.0 2 calc R . .
H12 H 0.8961 0.1795 0.7445 0.0635 Uiso 1.0 2 calc R . .
H13 H 0.8041 0.3767 0.7402 0.0358 Uiso 1.0 2 calc R . .
H14B H 0.6292 0.4957 0.7533 0.0478 Uiso 1.0 2 calc R . .
H15A H 0.5771 0.5799 0.6960 0.0478 Uiso 1.0 2 calc R . .
H16C H 0.7313 0.5409 0.7030 0.0478 Uiso 1.0 2 calc R . .
H17 H 0.3517 0.5104 -0.0329 0.0381 Uiso 1.0 2 calc R . .
H18 H 0.2191 0.5745 0.0519 0.0471 Uiso 1.0 2 calc R . .
H19 H 0.4320 0.4180 -0.1191 0.0474 Uiso 1.0 2 calc R . .
H20 H 0.5275 0.3226 -0.2052 0.0675 Uiso 1.0 2 calc R . .
H21 H 0.5578 0.1040 -0.2104 0.0533 Uiso 1.0 2 calc R . .
H22 H 0.4540 -0.0241 -0.1381 0.0571 Uiso 1.0 2 calc R . .
H23A H 0.4066 -0.1098 -0.0485 0.0565 Uiso 1.0 2 calc R . .
H24B H 0.2436 -0.1324 -0.0997 0.0565 Uiso 1.0 2 calc R . .
H25C H 0.2677 -0.1248 -0.0156 0.0565 Uiso 1.0 2 calc R . .
H26 H 0.0159 0.5835 0.0929 0.0498 Uiso 1.0 2 calc R . .
H27 H -0.1385 0.6102 0.1665 0.0451 Uiso 1.0 2 calc R . .
H28 H -0.1836 0.4628 0.2408 0.0476 Uiso 1.0 2 calc R . .
H29 H -0.0748 0.2867 0.2418 0.0431 Uiso 1.0 2 calc R . .
H30A H -0.0110 0.1019 0.2070 0.0492 Uiso 1.0 2 calc R . .
H31B H 0.1369 0.1991 0.2622 0.0492 Uiso 1.0 2 calc R . .
H32C H 0.1469 0.0776 0.2045 0.0492 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 Br1 2.679(3) yes . .
Te1 Br2 2.689(3) yes . .
Te1 C1 2.137(15) yes . .
Te1 C4 2.13(2) yes . .
Te2 Br3 2.682(2) yes . .
Te2 Br4 2.692(3) yes . .
Te2 C19 2.13(3) yes . .
Te2 C22 2.13(3) yes . .
O1 C10 1.43(2) yes . .
O1 C11 1.43(3) yes . .
O2 C17 1.40(3) yes . .
O2 C18 1.41(2) yes . .
O3 C28 1.37(3) yes . .
O3 C29 1.45(3) yes . .
O4 C35 1.35(3) yes . .
O4 C36 1.39(3) yes . .
C1 C2 1.37(3) yes . .
C1 C5 1.40(3) yes . .
C2 C3 1.48(3) yes . .
C3 C4 1.34(3) yes . .
C4 C12 1.46(3) yes . .
C5 C6 1.41(3) yes . .
C5 C10 1.34(4) yes . .
C6 C7 1.40(3) yes . .
C7 C8 1.33(4) yes . .
C8 C9 1.42(3) yes . .
C9 C10 1.45(3) yes . .
C12 C13 1.43(4) yes . .
C12 C17 1.42(3) yes . .
C13 C14 1.32(3) yes . .
C14 C15 1.37(3) yes . .
C15 C16 1.45(4) yes . .
C16 C17 1.38(3) yes . .
C19 C20 1.41(3) yes . .
C19 C23 1.43(4) yes . .
C20 C21 1.46(4) yes . .
C21 C22 1.35(4) yes . .
C22 C30 1.46(4) yes . .
C23 C24 1.35(4) yes . .
C23 C28 1.45(4) yes . .
C24 C25 1.37(4) yes . .
C25 C26 1.41(4) yes . .
C26 C27 1.39(4) yes . .
C27 C28 1.39(4) yes . .
C30 C31 1.42(4) yes . .
C30 C35 1.44(3) yes . .
C31 C32 1.38(4) yes . .
C32 C33 1.40(4) yes . .
C33 C34 1.37(4) yes . .
C34 C35 1.38(4) yes . .
C2 H1 0.950 no . .
C3 H2 0.950 no . .
C6 H3 0.950 no . .
C7 H4 0.950 no . .
C8 H5 0.950 no . .
C9 H6 0.950 no . .
C11 H7B 0.980 no . .
C11 H8A 0.980 no . .
C11 H9C 0.980 no . .
C13 H10 0.950 no . .
C14 H11 0.950 no . .
C15 H12 0.950 no . .
C16 H13 0.950 no . .
C18 H14B 0.980 no . .
C18 H15A 0.980 no . .
C18 H16C 0.980 no . .
C20 H17 0.950 no . .
C21 H18 0.950 no . .
C24 H19 0.950 no . .
C25 H20 0.950 no . .
C26 H21 0.950 no . .
C27 H22 0.950 no . .
C29 H23A 0.980 no . .
C29 H24B 0.980 no . .
C29 H25C 0.980 no . .
C31 H26 0.950 no . .
C32 H27 0.950 no . .
C33 H28 0.950 no . .
C34 H29 0.950 no . .
C36 H30A 0.980 no . .
C36 H31B 0.980 no . .
C36 H32C 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
Br1 Te1 Br2 174.13(9) yes . . .
Br1 Te1 C1 88.2(6) yes . . .
Br1 Te1 C4 85.3(6) yes . . .
Br2 Te1 C1 88.3(6) yes . . .
Br2 Te1 C4 89.6(6) yes . . .
C1 Te1 C4 84.2(7) yes . . .
Br3 Te2 Br4 173.51(9) yes . . .
Br3 Te2 C19 87.2(5) yes . . .
Br3 Te2 C22 91.8(6) yes . . .
Br4 Te2 C19 86.6(5) yes . . .
Br4 Te2 C22 85.7(6) yes . . .
C19 Te2 C22 83.2(10) yes . . .
C10 O1 C11 118.6(15) yes . . .
C17 O2 C18 116.4(15) yes . . .
C28 O3 C29 119.8(19) yes . . .
C35 O4 C36 118(2) yes . . .
Te1 C1 C2 107.4(13) yes . . .
Te1 C1 C5 124.8(15) yes . . .
C2 C1 C5 127.8(16) yes . . .
C1 C2 C3 119.2(15) yes . . .
C2 C3 C4 122.0(19) yes . . .
Te1 C4 C3 107.0(15) yes . . .
Te1 C4 C12 124.0(12) yes . . .
C3 C4 C12 128.6(19) yes . . .
C1 C5 C6 121(2) yes . . .
C1 C5 C10 123.3(16) yes . . .
C6 C5 C10 115.9(19) yes . . .
C5 C6 C7 120(2) yes . . .
C6 C7 C8 123.6(17) yes . . .
C7 C8 C9 120(2) yes . . .
C8 C9 C10 114(2) yes . . .
O1 C10 C5 117.7(17) yes . . .
O1 C10 C9 116.1(18) yes . . .
C5 C10 C9 126.2(16) yes . . .
C4 C12 C13 120.6(15) yes . . .
C4 C12 C17 121.0(19) yes . . .
C13 C12 C17 118.4(17) yes . . .
C12 C13 C14 118.8(18) yes . . .
C13 C14 C15 126(3) yes . . .
C14 C15 C16 117(2) yes . . .
C15 C16 C17 119.5(17) yes . . .
O2 C17 C12 116.2(16) yes . . .
O2 C17 C16 123.0(15) yes . . .
C12 C17 C16 121(2) yes . . .
Te2 C19 C20 108.0(15) yes . . .
Te2 C19 C23 127.2(16) yes . . .
C20 C19 C23 125(2) yes . . .
C19 C20 C21 118(2) yes . . .
C20 C21 C22 121(3) yes . . .
Te2 C22 C21 108(2) yes . . .
Te2 C22 C30 123.4(16) yes . . .
C21 C22 C30 128(2) yes . . .
C19 C23 C24 125(3) yes . . .
C19 C23 C28 118(2) yes . . .
C24 C23 C28 118(3) yes . . .
C23 C24 C25 123(3) yes . . .
C24 C25 C26 121(3) yes . . .
C25 C26 C27 118(3) yes . . .
C26 C27 C28 121(3) yes . . .
O3 C28 C23 118(2) yes . . .
O3 C28 C27 122(2) yes . . .
C23 C28 C27 120(3) yes . . .
C22 C30 C31 119(2) yes . . .
C22 C30 C35 123(2) yes . . .
C31 C30 C35 117(2) yes . . .
C30 C31 C32 120(3) yes . . .
C31 C32 C33 121(3) yes . . .
C32 C33 C34 120(3) yes . . .
C33 C34 C35 120(3) yes . . .
O4 C35 C30 114(2) yes . . .
O4 C35 C34 124(2) yes . . .
C30 C35 C34 121(2) yes . . .
C1 C2 H1 120.413 no . . .
C3 C2 H1 120.414 no . . .
C2 C3 H2 119.008 no . . .
C4 C3 H2 119.007 no . . .
C5 C6 H3 120.070 no . . .
C7 C6 H3 120.059 no . . .
C6 C7 H4 118.176 no . . .
C8 C7 H4 118.181 no . . .
C7 C8 H5 120.064 no . . .
C9 C8 H5 120.063 no . . .
C8 C9 H6 122.768 no . . .
C10 C9 H6 122.769 no . . .
O1 C11 H7B 109.475 no . . .
O1 C11 H8A 109.468 no . . .
O1 C11 H9C 109.468 no . . .
H7B C11 H8A 109.476 no . . .
H7B C11 H9C 109.476 no . . .
H8A C11 H9C 109.465 no . . .
C12 C13 H10 120.623 no . . .
C14 C13 H10 120.625 no . . .
C13 C14 H11 116.998 no . . .
C15 C14 H11 117.011 no . . .
C14 C15 H12 121.727 no . . .
C16 C15 H12 121.729 no . . .
C15 C16 H13 120.272 no . . .
C17 C16 H13 120.272 no . . .
O2 C18 H14B 109.469 no . . .
O2 C18 H15A 109.478 no . . .
O2 C18 H16C 109.472 no . . .
H14B C18 H15A 109.461 no . . .
H14B C18 H16C 109.472 no . . .
H15A C18 H16C 109.474 no . . .
C19 C20 H17 120.753 no . . .
C21 C20 H17 120.756 no . . .
C20 C21 H18 119.381 no . . .
C22 C21 H18 119.377 no . . .
C23 C24 H19 118.513 no . . .
C25 C24 H19 118.521 no . . .
C24 C25 H20 119.745 no . . .
C26 C25 H20 119.746 no . . .
C25 C26 H21 120.870 no . . .
C27 C26 H21 120.859 no . . .
C26 C27 H22 119.721 no . . .
C28 C27 H22 119.710 no . . .
O3 C29 H23A 109.471 no . . .
O3 C29 H24B 109.477 no . . .
O3 C29 H25C 109.472 no . . .
H23A C29 H24B 109.472 no . . .
H23A C29 H25C 109.470 no . . .
H24B C29 H25C 109.465 no . . .
C30 C31 H26 119.844 no . . .
C32 C31 H26 119.847 no . . .
C31 C32 H27 119.482 no . . .
C33 C32 H27 119.479 no . . .
C32 C33 H28 119.862 no . . .
C34 C33 H28 119.858 no . . .
C33 C34 H29 119.993 no . . .
C35 C34 H29 119.994 no . . .
O4 C36 H30A 109.474 no . . .
O4 C36 H31B 109.475 no . . .
O4 C36 H32C 109.478 no . . .
H30A C36 H31B 109.466 no . . .
H30A C36 H32C 109.470 no . . .
H31B C36 H32C 109.465 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
Br1 Te1 C1 C2 86.5(11) no . . . .
Br1 Te1 C1 C5 -93.0(15) no . . . .
Br1 Te1 C4 C3 -91.7(12) no . . . .
Br1 Te1 C4 C12 94.8(15) no . . . .
Br2 Te1 C1 C2 -88.7(11) no . . . .
Br2 Te1 C1 C5 91.8(15) no . . . .
Br2 Te1 C4 C3 85.4(12) no . . . .
Br2 Te1 C4 C12 -88.1(15) no . . . .
C1 Te1 C4 C3 -3.0(13) no . . . .
C1 Te1 C4 C12 -176.5(16) no . . . .
C4 Te1 C1 C2 1.1(12) no . . . .
C4 Te1 C1 C5 -178.4(16) no . . . .
Br3 Te2 C19 C20 -86.4(9) no . . . .
Br3 Te2 C19 C23 93.9(12) no . . . .
Br3 Te2 C22 C21 80.3(12) no . . . .
Br3 Te2 C22 C30 -93.8(15) no . . . .
Br4 Te2 C19 C20 91.9(9) no . . . .
Br4 Te2 C19 C23 -87.8(12) no . . . .
Br4 Te2 C22 C21 -93.7(12) no . . . .
Br4 Te2 C22 C30 92.3(15) no . . . .
C19 Te2 C22 C21 -6.7(12) no . . . .
C19 Te2 C22 C30 179.3(16) no . . . .
C22 Te2 C19 C20 5.8(10) no . . . .
C22 Te2 C19 C23 -173.9(14) no . . . .
C11 O1 C10 C5 155.7(17) no . . . .
C11 O1 C10 C9 -25(3) no . . . .
C18 O2 C17 C12 171.7(16) no . . . .
C18 O2 C17 C16 -6(3) no . . . .
C29 O3 C28 C23 168.7(15) no . . . .
C29 O3 C28 C27 -10(3) no . . . .
C36 O4 C35 C30 172.6(14) no . . . .
C36 O4 C35 C34 -6(3) no . . . .
Te1 C1 C2 C3 1(3) no . . . .
Te1 C1 C5 C6 -175.1(13) no . . . .
Te1 C1 C5 C10 3(3) no . . . .
C2 C1 C5 C6 5(4) no . . . .
C2 C1 C5 C10 -177(2) no . . . .
C5 C1 C2 C3 -179.6(19) no . . . .
C1 C2 C3 C4 -4(4) no . . . .
C2 C3 C4 Te1 5(3) no . . . .
C2 C3 C4 C12 177.6(19) no . . . .
Te1 C4 C12 C13 -175.8(13) no . . . .
Te1 C4 C12 C17 3(3) no . . . .
C3 C4 C12 C13 12(4) no . . . .
C3 C4 C12 C17 -169(2) no . . . .
C1 C5 C6 C7 177.1(19) no . . . .
C1 C5 C10 O1 4(4) no . . . .
C1 C5 C10 C9 -175.7(19) no . . . .
C6 C5 C10 O1 -178.3(18) no . . . .
C6 C5 C10 C9 2(4) no . . . .
C10 C5 C6 C7 -1(3) no . . . .
C5 C6 C7 C8 -2(4) no . . . .
C6 C7 C8 C9 3(4) no . . . .
C7 C8 C9 C10 -2(4) no . . . .
C8 C9 C10 O1 179.7(17) no . . . .
C8 C9 C10 C5 -1(3) no . . . .
C4 C12 C13 C14 176.5(19) no . . . .
C4 C12 C17 O2 5(3) no . . . .
C4 C12 C17 C16 -177.3(18) no . . . .
C13 C12 C17 O2 -176.5(18) no . . . .
C13 C12 C17 C16 2(3) no . . . .
C17 C12 C13 C14 -2(3) no . . . .
C12 C13 C14 C15 0(4) no . . . .
C13 C14 C15 C16 2(4) no . . . .
C14 C15 C16 C17 -3(4) no . . . .
C15 C16 C17 O2 179.1(19) no . . . .
C15 C16 C17 C12 1(3) no . . . .
Te2 C19 C20 C21 -4.2(18) no . . . .
Te2 C19 C23 C24 174.6(11) no . . . .
Te2 C19 C23 C28 -4(3) no . . . .
C20 C19 C23 C24 -5(3) no . . . .
C20 C19 C23 C28 175.9(15) no . . . .
C23 C19 C20 C21 175.5(15) no . . . .
C19 C20 C21 C22 -2(3) no . . . .
C20 C21 C22 Te2 7(3) no . . . .
C20 C21 C22 C30 -179.7(17) no . . . .
Te2 C22 C30 C31 -161.4(11) no . . . .
Te2 C22 C30 C35 13(3) no . . . .
C21 C22 C30 C31 26(3) no . . . .
C21 C22 C30 C35 -160.1(19) no . . . .
C19 C23 C24 C25 -178.1(15) no . . . .
C19 C23 C28 O3 1(3) no . . . .
C19 C23 C28 C27 179.2(15) no . . . .
C24 C23 C28 O3 -178.5(16) no . . . .
C24 C23 C28 C27 0(3) no . . . .
C28 C23 C24 C25 1(3) no . . . .
C23 C24 C25 C26 -3(3) no . . . .
C24 C25 C26 C27 5(3) no . . . .
C25 C26 C27 C28 -4(3) no . . . .
C26 C27 C28 O3 -180.0(17) no . . . .
C26 C27 C28 C23 1(3) no . . . .
C22 C30 C31 C32 174.8(14) no . . . .
C22 C30 C35 O4 6(3) no . . . .
C22 C30 C35 C34 -175.1(15) no . . . .
C31 C30 C35 O4 -179.8(13) no . . . .
C31 C30 C35 C34 -1(3) no . . . .
C35 C30 C31 C32 0(3) no . . . .
C30 C31 C32 C33 0(3) no . . . .
C31 C32 C33 C34 -0(3) no . . . .
C32 C33 C34 C35 -0(3) no . . . .
C33 C34 C35 O4 179.7(14) no . . . .
C33 C34 C35 C30 1(3) 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 O1 2.747(16) no . .
Te1 O2 2.709(13) no . .
Te1 C10 3.420(18) no . .
Te1 C17 3.427(18) no . .
Te2 O3 2.725(18) no . .
Te2 O4 2.822(19) no . .
Te2 C28 3.42(3) no . .
Te2 C35 3.49(3) no . .
Br2 O2 3.588(15) no . .
Br3 O4 3.580(19) no . .
O1 C1 2.78(3) no . .
O2 C4 2.790(19) no . .
O3 C19 2.76(3) no . .
O4 C22 2.80(4) no . .
C2 C6 2.97(3) no . .
C3 C13 3.04(3) no . .
C5 C8 2.84(3) no . .
C6 C9 2.82(4) no . .
C7 C10 2.69(3) no . .
C9 C11 2.81(3) no . .
C12 C15 2.82(3) no . .
C13 C16 2.81(3) no . .
C14 C17 2.74(4) no . .
C16 C18 2.78(4) no . .
C20 C24 3.00(4) no . .
C21 C31 3.03(4) no . .
C23 C26 2.82(4) no . .
C24 C27 2.77(4) no . .
C25 C28 2.77(4) no . .
C27 C29 2.84(4) no . .
C30 C33 2.82(4) no . .
C31 C34 2.80(4) no . .
C32 C35 2.76(4) no . .
C34 C36 2.80(4) no . .
O1 O1 3.51(3) no . 2_566
O1 C9 3.59(3) no . 2_566
O1 C11 3.53(3) no . 2_566
O3 C29 3.42(3) no . 2_655
O4 C18 3.52(3) no . 2_666
C2 C2 3.53(3) no . 2_556
C2 C13 3.54(4) no . 2_656
C2 C14 3.34(4) no . 2_656
C3 C6 3.26(4) no . 2_556
C3 C13 3.30(4) no . 2_656
C6 C3 3.26(4) no . 2_556
C8 C34 3.54(4) no . .
C9 O1 3.59(3) no . 2_566
C9 C33 3.58(4) no . .
C9 C34 3.47(3) no . .
C10 C11 3.55(4) no . 2_566
C11 O1 3.53(3) no . 2_566
C11 C10 3.55(4) no . 2_566
C13 C2 3.54(4) no . 2_656
C13 C3 3.30(4) no . 2_656
C14 C2 3.34(4) no . 2_656
C16 C31 3.58(3) no . 2_666
C16 C32 3.53(3) no . 2_666
C18 O4 3.52(3) no . 2_666
C18 C35 3.49(3) no . 2_666
C20 C20 3.58(3) no . 2_665
C20 C24 3.35(3) no . 2_665
C20 C31 3.34(3) no . 2_565
C20 C32 3.31(3) no . 2_565
C21 C24 3.33(3) no . 2_665
C21 C25 3.52(3) no . 2_665
C21 C31 3.39(3) no . 2_565
C24 C20 3.35(3) no . 2_665
C24 C21 3.33(3) no . 2_665
C25 C21 3.52(3) no . 2_665
C28 C29 3.57(3) no . 2_655
C29 O3 3.42(3) no . 2_655
C29 C28 3.57(3) no . 2_655
C31 C16 3.58(3) no . 2_666
C31 C20 3.34(3) no . 2_565
C31 C21 3.39(3) no . 2_565
C32 C16 3.53(3) no . 2_666
C32 C20 3.31(3) no . 2_565
C33 C9 3.58(4) no . .
C34 C8 3.54(4) no . .
C34 C9 3.47(3) no . .
C35 C18 3.49(3) no . 2_666
O1 H6 2.6377 no . .
O2 H13 2.6435 no . .
O3 H22 2.6106 no . .
O4 H29 2.6354 no . .
C1 H2 3.3003 no . .
C1 H3 2.6360 no . .
C2 H3 2.6832 no . .
C3 H10 2.7783 no . .
C4 H1 3.3129 no . .
C4 H10 2.6951 no . .
C5 H1 2.7235 no . .
C5 H4 3.2786 no . .
C5 H6 3.3394 no . .
C6 H1 2.7203 no . .
C6 H5 3.2573 no . .
C7 H6 3.2560 no . .
C8 H3 3.2488 no . .
C9 H4 3.2411 no . .
C9 H7B 2.9095 no . .
C9 H9C 2.5811 no . .
C10 H3 3.2021 no . .
C10 H5 3.2926 no . .
C10 H7B 2.6953 no . .
C10 H8A 3.2757 no . .
C10 H9C 2.6908 no . .
C11 H6 2.5205 no . .
C12 H2 2.7352 no . .
C12 H11 3.2212 no . .
C12 H13 3.2923 no . .
C13 H2 2.7729 no . .
C13 H12 3.2457 no . .
C14 H13 3.2641 no . .
C15 H10 3.2457 no . .
C16 H11 3.2567 no . .
C16 H14B 2.7407 no . .
C16 H16C 2.6687 no . .
C17 H10 3.3122 no . .
C17 H12 3.3093 no . .
C17 H14B 2.6113 no . .
C17 H15A 3.2082 no . .
C17 H16C 2.6136 no . .
C18 H13 2.4704 no . .
C19 H18 3.3156 no . .
C19 H19 2.6367 no . .
C20 H19 2.6927 no . .
C21 H26 2.7548 no . .
C22 H17 3.2965 no . .
C22 H26 2.6458 no . .
C23 H17 2.7333 no . .
C23 H20 3.2294 no . .
C23 H22 3.3154 no . .
C24 H17 2.7660 no . .
C24 H21 3.2682 no . .
C25 H22 3.2692 no . .
C26 H19 3.2607 no . .
C27 H20 3.2665 no . .
C27 H23A 2.7267 no . .
C27 H24B 2.8465 no . .
C28 H19 3.2580 no . .
C28 H21 3.2790 no . .
C28 H23A 2.6851 no . .
C28 H24B 2.6869 no . .
C28 H25C 3.2407 no . .
C29 H22 2.5123 no . .
C30 H18 2.7284 no . .
C30 H27 3.2823 no . .
C30 H29 3.3159 no . .
C31 H18 2.7956 no . .
C31 H28 3.2721 no . .
C32 H29 3.2579 no . .
C33 H26 3.2746 no . .
C34 H27 3.2501 no . .
C34 H30A 2.6901 no . .
C34 H31B 2.7783 no . .
C35 H26 3.2981 no . .
C35 H28 3.2408 no . .
C35 H30A 2.5947 no . .
C35 H31B 2.6028 no . .
C35 H32C 3.1697 no . .
C36 H29 2.5096 no . .
H1 H2 2.4217 no . .
H1 H3 2.1561 no . .
H2 H10 2.2407 no . .
H3 H4 2.3201 no . .
H4 H5 2.2599 no . .
H5 H6 2.4143 no . .
H6 H7B 2.6416 no . .
H6 H8A 3.4477 no . .
H6 H9C 2.0171 no . .
H10 H11 2.2373 no . .
H11 H12 2.3029 no . .
H12 H13 2.4301 no . .
H13 H14B 2.3329 no . .
H13 H15A 3.4361 no . .
H13 H16C 2.1701 no . .
H17 H18 2.4116 no . .
H17 H19 2.1870 no . .
H18 H26 2.2883 no . .
H19 H20 2.2913 no . .
H20 H21 2.3711 no . .
H21 H22 2.3524 no . .
H22 H23A 2.1976 no . .
H22 H24B 2.4410 no . .
H22 H25C 3.4807 no . .
H26 H27 2.3213 no . .
H27 H28 2.3397 no . .
H28 H29 2.3150 no . .
H29 H30A 2.2129 no . .
H29 H31B 2.3857 no . .
H29 H32C 3.4779 no . .
Br1 H8A 3.0511 no . 2_666
Br1 H10 2.8809 no . 2_656
Br1 H11 3.3671 no . 2_656
Br1 H15A 2.9706 no . 2_666
Br2 H1 3.1514 no . 2_556
Br2 H3 2.9598 no . 2_556
Br2 H6 2.9476 no . 2_566
Br2 H9C 2.9667 no . 2_566
Br2 H28 3.1517 no . 2_566
Br3 H5 3.5038 no . 1_655
Br3 H14B 3.2049 no . 2_666
Br3 H15A 3.4083 no . 2_666
Br3 H19 3.1027 no . 2_665
Br3 H22 3.0964 no . 2_655
Br3 H23A 3.0682 no . 2_655
Br3 H28 3.3849 no . 1_655
Br4 H25C 2.9889 no . 2_555
Br4 H26 2.9352 no . 2_565
Br4 H32C 3.0889 no . 2_555
O1 H6 3.2138 no . 2_566
O1 H9C 2.8495 no . 2_566
O2 H7B 3.0908 no . 2_666
O2 H8A 3.5914 no . 2_666
O2 H20 3.0382 no . 1_556
O3 H23A 2.6030 no . 2_655
O4 H14B 3.3338 no . 2_666
O4 H15A 3.5700 no . 2_666
O4 H16C 3.1051 no . 2_666
O4 H24B 3.1574 no . 2_555
C1 H1 3.3990 no . 2_556
C1 H11 3.4439 no . 2_656
C2 H1 3.2864 no . 2_556
C2 H3 3.3084 no . 2_556
C2 H10 3.4851 no . 2_656
C2 H11 3.0905 no . 2_656
C3 H3 3.0293 no . 2_556
C3 H10 3.0738 no . 2_656
C4 H3 3.4902 no . 2_556
C4 H10 3.3054 no . 2_656
C5 H9C 3.5295 no . 2_566
C5 H31B 3.5901 no . .
C6 H2 3.0222 no . 2_556
C7 H2 3.1735 no . 2_556
C7 H10 3.4653 no . 2_556
C7 H21 3.5740 no . 2_555
C7 H29 3.1583 no . .
C8 H28 3.2322 no . .
C8 H29 2.7744 no . .
C9 H8A 3.2845 no . 2_566
C9 H9C 3.4488 no . 2_566
C9 H28 3.0499 no . .
C9 H29 2.8279 no . .
C10 H8A 3.4478 no . 2_566
C10 H9C 2.9990 no . 2_566
C10 H29 3.3098 no . .
C11 H16C 3.3923 no . 2_666
C12 H2 3.5812 no . 2_656
C12 H4 3.5347 no . 2_556
C12 H21 3.5543 no . 1_556
C13 H2 3.2523 no . 2_656
C13 H4 3.3175 no . 2_556
C13 H21 3.3471 no . 1_556
C14 H1 3.1547 no . 2_656
C14 H21 3.1148 no . 1_556
C14 H32C 3.2441 no . 2_656
C15 H1 3.5807 no . 2_656
C15 H21 3.1062 no . 1_556
C15 H27 3.5715 no . 2_666
C15 H32C 3.4044 no . 2_656
C16 H7B 2.9964 no . 2_666
C16 H20 3.0336 no . 1_556
C16 H21 3.2668 no . 1_556
C17 H7B 3.0235 no . 2_666
C17 H8A 3.4795 no . 2_666
C17 H20 2.9595 no . 1_556
C17 H21 3.4900 no . 1_556
C18 H7B 3.1967 no . 2_666
C18 H20 3.0143 no . 1_556
C18 H31B 3.2538 no . 2_666
C19 H17 3.1964 no . 2_665
C19 H26 3.5907 no . 2_565
C19 H27 3.2031 no . 2_565
C20 H17 3.1260 no . 2_665
C20 H19 3.0427 no . 2_665
C20 H26 3.0574 no . 2_565
C20 H27 3.0072 no . 2_565
C21 H19 3.1828 no . 2_665
C21 H20 3.5519 no . 2_665
C21 H26 2.9253 no . 2_565
C22 H14B 3.4682 no . 2_666
C22 H26 3.3204 no . 2_565
C23 H17 3.2082 no . 2_665
C23 H27 3.2509 no . 2_565
C24 H17 3.2253 no . 2_665
C24 H18 3.1619 no . 2_665
C24 H27 3.0239 no . 2_565
C25 H14B 3.1571 no . 1_554
C25 H18 3.1133 no . 2_665
C26 H4 2.9013 no . 2_555
C27 H4 3.2416 no . 2_555
C27 H23A 3.4432 no . 2_655
C27 H25C 3.3715 no . 2_655
C28 H23A 2.9193 no . 2_655
C28 H25C 3.4264 no . 2_655
C29 H23A 3.0803 no . 2_655
C30 H13 3.0080 no . 2_666
C30 H14B 3.2005 no . 2_666
C30 H16C 3.4467 no . 2_666
C31 H12 3.5308 no . 2_666
C31 H13 2.8028 no . 2_666
C31 H17 3.3369 no . 2_565
C31 H18 3.4398 no . 2_565
C32 H12 3.1446 no . 2_666
C32 H13 2.8204 no . 2_666
C32 H17 3.0578 no . 2_565
C32 H19 3.3254 no . 2_565
C33 H6 3.3126 no . .
C33 H13 3.0378 no . 2_666
C33 H24B 3.4846 no . 2_555
C34 H6 3.5467 no . .
C34 H13 3.2185 no . 2_666
C34 H16C 3.0615 no . 2_666
C34 H24B 2.8263 no . 2_555
C35 H13 3.2019 no . 2_666
C35 H14B 3.2436 no . 2_666
C35 H16C 2.8902 no . 2_666
C35 H24B 2.8808 no . 2_555
C36 H11 3.0744 no . 2_656
C36 H16C 3.3278 no . 2_666
C36 H24B 3.4464 no . 2_555
H1 Br2 3.1514 no . 2_556
H1 C1 3.3990 no . 2_556
H1 C2 3.2864 no . 2_556
H1 C14 3.1547 no . 2_656
H1 C15 3.5807 no . 2_656
H1 H1 3.3124 no . 2_556
H1 H3 3.5728 no . 2_556
H1 H11 3.0165 no . 2_656
H2 C6 3.0222 no . 2_556
H2 C7 3.1735 no . 2_556
H2 C12 3.5812 no . 2_656
H2 C13 3.2523 no . 2_656
H2 H3 3.0796 no . 2_556
H2 H4 3.3366 no . 2_556
H2 H8A 3.3947 no . 1_545
H2 H10 3.2021 no . 2_656
H3 Br2 2.9598 no . 2_556
H3 C2 3.3084 no . 2_556
H3 C3 3.0293 no . 2_556
H3 C4 3.4902 no . 2_556
H3 H1 3.5728 no . 2_556
H3 H2 3.0796 no . 2_556
H4 C12 3.5347 no . 2_556
H4 C13 3.3175 no . 2_556
H4 C26 2.9013 no . 2_555
H4 C27 3.2416 no . 2_555
H4 H2 3.3366 no . 2_556
H4 H10 3.2038 no . 2_556
H4 H21 2.6449 no . 2_555
H4 H22 3.1939 no . 2_555
H5 Br3 3.5038 no . 1_455
H5 H15A 3.1421 no . 2_566
H5 H22 3.5980 no . 2_555
H5 H28 3.0007 no . .
H5 H29 3.0658 no . .
H6 Br2 2.9476 no . 2_566
H6 O1 3.2138 no . 2_566
H6 C33 3.3126 no . .
H6 C34 3.5467 no . .
H6 H8A 3.3930 no . 2_566
H6 H9C 3.5982 no . 2_566
H6 H28 2.6651 no . .
H6 H29 3.1331 no . .
H7B O2 3.0908 no . 2_666
H7B C16 2.9964 no . 2_666
H7B C17 3.0235 no . 2_666
H7B C18 3.1967 no . 2_666
H7B H13 2.9219 no . 2_666
H7B H16C 2.4888 no . 2_666
H7B H29 3.5363 no . .
H8A Br1 3.0511 no . 2_666
H8A O2 3.5914 no . 2_666
H8A C9 3.2845 no . 2_566
H8A C10 3.4478 no . 2_566
H8A C17 3.4795 no . 2_666
H8A H2 3.3947 no . 1_565
H8A H6 3.3930 no . 2_566
H9C Br2 2.9667 no . 2_566
H9C O1 2.8495 no . 2_566
H9C C5 3.5295 no . 2_566
H9C C9 3.4488 no . 2_566
H9C C10 2.9990 no . 2_566
H9C H6 3.5982 no . 2_566
H9C H9C 3.4360 no . 2_566
H10 Br1 2.8809 no . 2_656
H10 C2 3.4851 no . 2_656
H10 C3 3.0738 no . 2_656
H10 C4 3.3054 no . 2_656
H10 C7 3.4653 no . 2_556
H10 H2 3.2021 no . 2_656
H10 H4 3.2038 no . 2_556
H11 Br1 3.3671 no . 2_656
H11 C1 3.4439 no . 2_656
H11 C2 3.0905 no . 2_656
H11 C36 3.0744 no . 2_656
H11 H1 3.0165 no . 2_656
H11 H21 3.5036 no . 1_556
H11 H30A 3.4170 no . 2_656
H11 H31B 2.7425 no . 2_656
H11 H32C 2.6299 no . 2_656
H12 C31 3.5308 no . 2_666
H12 C32 3.1446 no . 2_666
H12 H21 3.5252 no . 1_556
H12 H26 3.5238 no . 2_666
H12 H27 2.8421 no . 2_666
H12 H30A 3.5713 no . 2_656
H12 H32C 3.0206 no . 2_656
H13 C30 3.0080 no . 2_666
H13 C31 2.8028 no . 2_666
H13 C32 2.8204 no . 2_666
H13 C33 3.0378 no . 2_666
H13 C34 3.2185 no . 2_666
H13 C35 3.2019 no . 2_666
H13 H7B 2.9219 no . 2_666
H13 H20 3.0646 no . 1_556
H13 H26 3.2492 no . 2_666
H13 H27 3.2757 no . 2_666
H13 H28 3.5846 no . 2_666
H14B Br3 3.2049 no . 2_666
H14B O4 3.3338 no . 2_666
H14B C22 3.4682 no . 2_666
H14B C25 3.1571 no . 1_556
H14B C30 3.2005 no . 2_666
H14B C35 3.2436 no . 2_666
H14B H19 3.5655 no . 1_556
H14B H20 2.2457 no . 1_556
H15A Br1 2.9706 no . 2_666
H15A Br3 3.4083 no . 2_666
H15A O4 3.5700 no . 2_666
H15A H5 3.1421 no . 2_566
H15A H20 3.5973 no . 1_556
H15A H31B 3.0465 no . 2_666
H16C O4 3.1051 no . 2_666
H16C C11 3.3923 no . 2_666
H16C C30 3.4467 no . 2_666
H16C C34 3.0615 no . 2_666
H16C C35 2.8902 no . 2_666
H16C C36 3.3278 no . 2_666
H16C H7B 2.4888 no . 2_666
H16C H29 3.2477 no . 2_666
H16C H31B 2.6650 no . 2_666
H17 C19 3.1964 no . 2_665
H17 C20 3.1260 no . 2_665
H17 C23 3.2082 no . 2_665
H17 C24 3.2253 no . 2_665
H17 C31 3.3369 no . 2_565
H17 C32 3.0578 no . 2_565
H17 H17 2.9183 no . 2_665
H17 H19 3.0932 no . 2_665
H17 H26 3.3272 no . 2_565
H17 H27 2.8365 no . 2_565
H18 C24 3.1619 no . 2_665
H18 C25 3.1133 no . 2_665
H18 C31 3.4398 no . 2_565
H18 H19 3.2888 no . 2_665
H18 H20 3.2607 no . 2_665
H18 H26 3.1434 no . 2_565
H19 Br3 3.1027 no . 2_665
H19 C20 3.0427 no . 2_665
H19 C21 3.1828 no . 2_665
H19 C32 3.3254 no . 2_565
H19 H14B 3.5655 no . 1_554
H19 H17 3.0932 no . 2_665
H19 H18 3.2888 no . 2_665
H19 H27 2.6944 no . 2_565
H19 H28 3.5532 no . 2_565
H20 O2 3.0382 no . 1_554
H20 C16 3.0336 no . 1_554
H20 C17 2.9595 no . 1_554
H20 C18 3.0143 no . 1_554
H20 C21 3.5519 no . 2_665
H20 H13 3.0646 no . 1_554
H20 H14B 2.2457 no . 1_554
H20 H15A 3.5973 no . 1_554
H20 H18 3.2607 no . 2_665
H21 C7 3.5740 no . 2_555
H21 C12 3.5543 no . 1_554
H21 C13 3.3471 no . 1_554
H21 C14 3.1148 no . 1_554
H21 C15 3.1062 no . 1_554
H21 C16 3.2668 no . 1_554
H21 C17 3.4900 no . 1_554
H21 H4 2.6449 no . 2_555
H21 H11 3.5036 no . 1_554
H21 H12 3.5252 no . 1_554
H22 Br3 3.0964 no . 2_655
H22 H4 3.1939 no . 2_555
H22 H5 3.5980 no . 2_555
H22 H23A 3.5333 no . 2_655
H22 H25C 3.4218 no . 2_655
H23A Br3 3.0682 no . 2_655
H23A O3 2.6030 no . 2_655
H23A C27 3.4432 no . 2_655
H23A C28 2.9193 no . 2_655
H23A C29 3.0803 no . 2_655
H23A H22 3.5333 no . 2_655
H23A H23A 2.7294 no . 2_655
H23A H25C 3.3762 no . 2_655
H24B O4 3.1574 no . 2_555
H24B C33 3.4846 no . 2_555
H24B C34 2.8263 no . 2_555
H24B C35 2.8808 no . 2_555
H24B C36 3.4464 no . 2_555
H24B H29 2.8986 no . 2_555
H24B H30A 2.8131 no . 2_555
H25C Br4 2.9889 no . 2_555
H25C C27 3.3715 no . 2_655
H25C C28 3.4264 no . 2_655
H25C H22 3.4218 no . 2_655
H25C H23A 3.3762 no . 2_655
H26 Br4 2.9352 no . 2_565
H26 C19 3.5907 no . 2_565
H26 C20 3.0574 no . 2_565
H26 C21 2.9253 no . 2_565
H26 C22 3.3204 no . 2_565
H26 H12 3.5238 no . 2_666
H26 H13 3.2492 no . 2_666
H26 H17 3.3272 no . 2_565
H26 H18 3.1434 no . 2_565
H27 C15 3.5715 no . 2_666
H27 C19 3.2031 no . 2_565
H27 C20 3.0072 no . 2_565
H27 C23 3.2509 no . 2_565
H27 C24 3.0239 no . 2_565
H27 H12 2.8421 no . 2_666
H27 H13 3.2757 no . 2_666
H27 H17 2.8365 no . 2_565
H27 H19 2.6944 no . 2_565
H28 Br2 3.1517 no . 2_566
H28 Br3 3.3849 no . 1_455
H28 C8 3.2322 no . .
H28 C9 3.0499 no . .
H28 H5 3.0007 no . .
H28 H6 2.6651 no . .
H28 H13 3.5846 no . 2_666
H28 H19 3.5532 no . 2_565
H29 C7 3.1583 no . .
H29 C8 2.7744 no . .
H29 C9 2.8279 no . .
H29 C10 3.3098 no . .
H29 H5 3.0658 no . .
H29 H6 3.1331 no . .
H29 H7B 3.5363 no . .
H29 H16C 3.2477 no . 2_666
H29 H24B 2.8986 no . 2_555
H30A H11 3.4170 no . 2_656
H30A H12 3.5713 no . 2_656
H30A H24B 2.8131 no . 2_555
H31B C5 3.5901 no . .
H31B C18 3.2538 no . 2_666
H31B H11 2.7425 no . 2_656
H31B H15A 3.0465 no . 2_666
H31B H16C 2.6650 no . 2_666
H32C Br4 3.0889 no . 2_555
H32C C14 3.2441 no . 2_656
H32C C15 3.4044 no . 2_656
H32C H11 2.6299 no . 2_656
H32C H12 3.0206 no . 2_656
