# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv1710
_database_code_depnum_ccdc_archive 'CCDC 1918983'
loop_
_audit_author_name
_audit_author_address
'Michael J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H8 I2 Te'
_chemical_formula_sum            'C8 H8 I2 Te'
_chemical_formula_weight         485.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.122(5)
_cell_length_b                   4.6531(12)
_cell_length_c                   22.137(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.971(3)
_cell_angle_gamma                90
_cell_volume                     2154.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5968
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.61

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.993
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    8.433
_shelx_estimated_absorpt_T_min   0.084
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0469
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14132
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.973
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4556
_reflns_number_gt                3959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4556
_refine_ls_number_parameters     236
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.35519(5) 0.24775(15) 0.17723(5) 0.0374(2) Uani 1 1 d . . . . .
I2 I 0.34548(4) 0.59997(19) 0.46930(3) 0.0516(3) Uani 1 1 d . . . . .
Te1 Te 0.29949(4) 0.27189(16) 0.31411(4) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.3665(4) 0.3762(19) 0.2703(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.4164(4) 0.5379(19) 0.3074(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.4718(4) 0.631(2) 0.2858(5) 0.040(2) Uani 1 1 d D U . . .
H3A H 0.4855 0.4697 0.2642 0.048 Uiso 0.55 1 calc R U P A 1
H3B H 0.4582 0.7920 0.2550 0.048 Uiso 0.55 1 calc R U P A 1
H3C H 0.4983 0.4593 0.2866 0.048 Uiso 0.45 1 calc R U P B 2
H3D H 0.4537 0.6919 0.2406 0.048 Uiso 0.45 1 calc R U P B 2
C4A C 0.5269(7) 0.727(3) 0.3434(6) 0.039(4) Uani 0.55 1 d D U P C 1
H4A H 0.5453 0.5529 0.3684 0.046 Uiso 0.55 1 calc R U P C 1
H4B H 0.5602 0.8090 0.3277 0.046 Uiso 0.55 1 calc R U P C 1
C5A C 0.5134(9) 0.942(4) 0.3886(9) 0.047(5) Uani 0.55 1 d D U P C 1
H5A H 0.5532 0.9972 0.4227 0.057 Uiso 0.55 1 calc R U P C 1
H5B H 0.4932 1.1177 0.3654 0.057 Uiso 0.55 1 calc R U P C 1
C4B C 0.5162(12) 0.868(5) 0.3213(8) 0.051(6) Uani 0.45 1 d D U P C 2
H4C H 0.4970 1.0601 0.3082 0.061 Uiso 0.45 1 calc R U P C 2
H4D H 0.5578 0.8583 0.3137 0.061 Uiso 0.45 1 calc R U P C 2
C5B C 0.5237(8) 0.807(6) 0.3906(9) 0.042(5) Uani 0.45 1 d D U P C 2
H5C H 0.5527 0.9565 0.4161 0.051 Uiso 0.45 1 calc R U P C 2
H5D H 0.5470 0.6223 0.4012 0.051 Uiso 0.45 1 calc R U P C 2
C6 C 0.4681(6) 0.788(2) 0.4163(7) 0.042(3) Uani 1 1 d D U . . .
H6A H 0.4485 0.9323 0.4369 0.050 Uiso 0.55 1 calc R U P C 1
H6B H 0.4938 0.6568 0.4503 0.050 Uiso 0.55 1 calc R U P C 1
H6C H 0.4525 0.9828 0.4211 0.050 Uiso 0.45 1 calc R U P C 2
H6D H 0.4823 0.6943 0.4588 0.050 Uiso 0.45 1 calc R U P C 2
C7 C 0.4142(5) 0.6115(19) 0.3698(5) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.3634(5) 0.517(2) 0.3852(5) 0.030(2) Uani 1 1 d . . . . .
I3 I 0.82172(5) -0.23588(15) 0.14536(5) 0.0405(2) Uani 1 1 d . . . . .
I4 I 0.52697(3) 0.09308(16) 0.15919(4) 0.0443(2) Uani 1 1 d . . . . .
Te2 Te 0.68471(4) -0.22510(15) 0.20276(4) 0.02765(19) Uani 1 1 d . . . . .
C11 C 0.7287(4) -0.115(2) 0.1368(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.6911(5) 0.045(2) 0.0867(4) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.7097(6) 0.138(2) 0.0313(5) 0.045(2) Uani 1 1 d D U . . .
H13A H 0.7346 -0.0159 0.0195 0.054 Uiso 0.6 1 calc R U P D 1
H13B H 0.7372 0.3112 0.0429 0.054 Uiso 0.6 1 calc R U P D 1
H13C H 0.7077 -0.0337 0.0044 0.054 Uiso 0.4 1 calc R U P E 2
H13D H 0.7552 0.1961 0.0481 0.054 Uiso 0.4 1 calc R U P E 2
C14A C 0.6501(6) 0.207(3) -0.0260(7) 0.037(3) Uani 0.6 1 d D U P F 1
H14A H 0.6639 0.2798 -0.0615 0.045 Uiso 0.6 1 calc R U P F 1
H14B H 0.6257 0.0277 -0.0406 0.045 Uiso 0.6 1 calc R U P F 1
C15A C 0.6058(9) 0.431(3) -0.0111(8) 0.045(5) Uani 0.6 1 d D U P F 1
H15A H 0.6299 0.6068 0.0072 0.054 Uiso 0.6 1 calc R U P F 1
H15B H 0.5707 0.4831 -0.0504 0.054 Uiso 0.6 1 calc R U P F 1
C14B C 0.6740(9) 0.380(5) -0.0134(12) 0.054(6) Uani 0.4 1 d D U P F 2
H14C H 0.6810 0.3707 -0.0554 0.065 Uiso 0.4 1 calc R U P F 2
H14D H 0.6868 0.5721 0.0057 0.065 Uiso 0.4 1 calc R U P F 2
C15B C 0.6045(10) 0.310(8) -0.0193(9) 0.051(7) Uani 0.4 1 d D U P F 2
H15C H 0.5946 0.1234 -0.0420 0.061 Uiso 0.4 1 calc R U P F 2
H15D H 0.5777 0.4554 -0.0484 0.061 Uiso 0.4 1 calc R U P F 2
C16 C 0.5791(7) 0.287(2) 0.0375(6) 0.043(3) Uani 1 1 d D U . . .
H16A H 0.5608 0.4390 0.0577 0.051 Uiso 0.6 1 calc R U P F 1
H16B H 0.5436 0.1584 0.0140 0.051 Uiso 0.6 1 calc R U P F 1
H16C H 0.5740 0.4818 0.0533 0.051 Uiso 0.4 1 calc R U P F 2
H16D H 0.5369 0.1913 0.0239 0.051 Uiso 0.4 1 calc R U P F 2
C17 C 0.6257(4) 0.1177(19) 0.0890(4) 0.0292(19) Uani 1 1 d . . . . .
C18 C 0.6120(5) 0.0123(19) 0.1396(5) 0.031(2) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.081(10) . ?
I2 C8 2.062(9) . ?
Te1 C1 2.076(9) . ?
Te1 C8 2.080(10) . ?
C1 C2 1.367(13) . ?
C2 C7 1.441(14) . ?
C2 C3 1.516(12) . ?
C3 C4B 1.515(9) . ?
C3 C4A 1.516(9) . ?
C4A C5A 1.515(9) . ?
C5A C6 1.515(9) . ?
C4B C5B 1.515(9) . ?
C5B C6 1.516(9) . ?
C6 C7 1.534(16) . ?
C7 C8 1.350(13) . ?
I3 C11 2.081(9) . ?
I4 C18 2.097(9) . ?
Te2 C11 2.066(8) . ?
Te2 C18 2.073(10) . ?
C11 C12 1.370(13) . ?
C12 C13 1.481(14) . ?
C12 C17 1.501(14) . ?
C13 C14B 1.537(8) . ?
C13 C14A 1.538(8) . ?
C14A C15A 1.537(8) . ?
C15A C16 1.536(8) . ?
C14B C15B 1.537(8) . ?
C15B C16 1.537(8) . ?
C16 C17 1.492(16) . ?
C17 C18 1.345(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C8 79.2(4) . . ?
C2 C1 Te1 114.1(7) . . ?
C2 C1 I1 124.5(7) . . ?
Te1 C1 I1 121.4(5) . . ?
C1 C2 C7 115.8(8) . . ?
C1 C2 C3 123.1(10) . . ?
C7 C2 C3 121.1(9) . . ?
C4B C3 C2 120.0(12) . . ?
C4A C3 C2 109.3(10) . . ?
C5A C4A C3 118.2(14) . . ?
C6 C5A C4A 104.5(12) . . ?
C3 C4B C5B 103.1(15) . . ?
C4B C5B C6 123.8(17) . . ?
C5A C6 C7 117.0(11) . . ?
C5B C6 C7 109.1(13) . . ?
C8 C7 C2 117.0(9) . . ?
C8 C7 C6 122.4(9) . . ?
C2 C7 C6 120.6(9) . . ?
C7 C8 I2 125.9(7) . . ?
C7 C8 Te1 113.9(7) . . ?
I2 C8 Te1 120.2(4) . . ?
C11 Te2 C18 80.3(4) . . ?
C12 C11 Te2 113.9(7) . . ?
C12 C11 I3 122.9(7) . . ?
Te2 C11 I3 123.2(5) . . ?
C11 C12 C13 124.7(10) . . ?
C11 C12 C17 115.7(9) . . ?
C13 C12 C17 119.6(8) . . ?
C12 C13 C14B 121.7(13) . . ?
C12 C13 C14A 110.4(10) . . ?
C15A C14A C13 113.6(13) . . ?
C16 C15A C14A 105.9(11) . . ?
C13 C14B C15B 100.9(17) . . ?
C14B C15B C16 124.6(19) . . ?
C17 C16 C15A 115.9(11) . . ?
C17 C16 C15B 108.4(14) . . ?
C18 C17 C16 122.9(9) . . ?
C18 C17 C12 115.3(8) . . ?
C16 C17 C12 121.8(9) . . ?
C17 C18 Te2 114.9(7) . . ?
C17 C18 I4 124.5(7) . . ?
Te2 C18 I4 120.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C7 -0.5(10) . . . . ?
I1 C1 C2 C7 178.1(6) . . . . ?
Te1 C1 C2 C3 178.2(7) . . . . ?
I1 C1 C2 C3 -3.2(12) . . . . ?
C1 C2 C3 C4B 164.6(14) . . . . ?
C7 C2 C3 C4B -16.7(18) . . . . ?
C1 C2 C3 C4A -163.2(10) . . . . ?
C7 C2 C3 C4A 15.5(14) . . . . ?
C2 C3 C4A C5A -50.7(16) . . . . ?
C3 C4A C5A C6 64.1(18) . . . . ?
C2 C3 C4B C5B 39(2) . . . . ?
C3 C4B C5B C6 -57(3) . . . . ?
C4A C5A C6 C7 -42.8(17) . . . . ?
C4B C5B C6 C7 44(3) . . . . ?
C1 C2 C7 C8 -0.6(12) . . . . ?
C3 C2 C7 C8 -179.3(9) . . . . ?
C1 C2 C7 C6 178.8(9) . . . . ?
C3 C2 C7 C6 0.1(13) . . . . ?
C5A C6 C7 C8 -165.3(11) . . . . ?
C5B C6 C7 C8 168.4(13) . . . . ?
C5A C6 C7 C2 15.3(15) . . . . ?
C5B C6 C7 C2 -11.0(16) . . . . ?
C2 C7 C8 I2 -177.6(6) . . . . ?
C6 C7 C8 I2 3.0(13) . . . . ?
C2 C7 C8 Te1 1.4(11) . . . . ?
C6 C7 C8 Te1 -178.0(7) . . . . ?
Te2 C11 C12 C13 -176.5(8) . . . . ?
I3 C11 C12 C13 3.6(14) . . . . ?
Te2 C11 C12 C17 1.2(11) . . . . ?
I3 C11 C12 C17 -178.8(6) . . . . ?
C11 C12 C13 C14B -163.5(15) . . . . ?
C17 C12 C13 C14B 19.0(18) . . . . ?
C11 C12 C13 C14A 158.1(10) . . . . ?
C17 C12 C13 C14A -19.5(14) . . . . ?
C12 C13 C14A C15A 55.3(15) . . . . ?
C13 C14A C15A C16 -66.2(18) . . . . ?
C12 C13 C14B C15B -41(2) . . . . ?
C13 C14B C15B C16 57(4) . . . . ?
C14A C15A C16 C17 41.8(17) . . . . ?
C14B C15B C16 C17 -45(3) . . . . ?
C15A C16 C17 C18 170.8(11) . . . . ?
C15B C16 C17 C18 -166.7(16) . . . . ?
C15A C16 C17 C12 -11.0(15) . . . . ?
C15B C16 C17 C12 11.5(18) . . . . ?
C11 C12 C17 C18 -0.9(13) . . . . ?
C13 C12 C17 C18 176.9(9) . . . . ?
C11 C12 C17 C16 -179.1(9) . . . . ?
C13 C12 C17 C16 -1.4(14) . . . . ?
C16 C17 C18 Te2 178.4(7) . . . . ?
C12 C17 C18 Te2 0.1(11) . . . . ?
C16 C17 C18 I4 -5.1(13) . . . . ?
C12 C17 C18 I4 176.6(6) . . . . ?

_refine_diff_density_max         3.394
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_riv1784
_database_code_depnum_ccdc_archive 'CCDC 1918985'
loop_
_audit_author_name
_audit_author_address
'Michael J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H14 Te'
_chemical_formula_sum            'C13 H14 Te'
_chemical_formula_weight         297.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.1429(5)
_cell_length_b                   8.1178(5)
_cell_length_c                   31.1553(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2312.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6265
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      22.81

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    2.532
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19073
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2658
_reflns_number_gt                2173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.7401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2658
_refine_ls_number_parameters     149
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
TeA Te 0.03861(3) 0.53593(3) 0.22844(2) 0.04589(11) Uani 0.75 1 d D . P A 1
TeB Te -0.11550(13) 0.57092(12) 0.20864(4) 0.0589(3) Uani 0.25 1 d D . P A 2
C1A C 0.0854(13) 0.328(2) 0.1934(5) 0.043(3) Uani 0.75 1 d D . P A 1
H1A H 0.171886 0.265464 0.197353 0.052 Uiso 0.75 1 calc R U P A 1
C1B C -0.133(5) 0.396(6) 0.1615(15) 0.041(13) Uiso 0.25 1 d D . P A 2
H1B H -0.209669 0.390747 0.140977 0.050 Uiso 0.25 1 calc R U P A 2
C2 C -0.0189(3) 0.2893(3) 0.16391(8) 0.0340(5) Uani 1 1 d D . . . .
C3A C -0.1440(17) 0.3983(18) 0.1639(5) 0.040(3) Uani 0.75 1 d D . P A 1
H3A H -0.223879 0.377260 0.145149 0.048 Uiso 0.75 1 calc R U P A 1
C4A C -0.1477(5) 0.5269(6) 0.18975(16) 0.0470(10) Uani 0.75 1 d D . P A 1
H4A H -0.224990 0.605081 0.190655 0.056 Uiso 0.75 1 calc R U P A 1
C3B C 0.098(3) 0.325(6) 0.1937(14) 0.032(9) Uiso 0.25 1 d D . P A 2
H3B H 0.187177 0.265436 0.192760 0.038 Uiso 0.25 1 calc R U P A 2
C4B C 0.0782(11) 0.4438(16) 0.2223(4) 0.051(3) Uiso 0.25 1 d D . P A 2
H4B H 0.142202 0.467591 0.245495 0.061 Uiso 0.25 1 calc R U P A 2
C5 C -0.0066(3) 0.1469(3) 0.13417(8) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.0803(3) 0.0104(3) 0.14466(9) 0.0454(7) Uani 1 1 d . . . . .
H6 H 0.129185 0.007802 0.171559 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0964(3) -0.1205(3) 0.11660(9) 0.0453(7) Uani 1 1 d . . . . .
H7 H 0.156694 -0.210810 0.124581 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0263(2) -0.1230(3) 0.07695(8) 0.0326(5) Uani 1 1 d . . . . .
C9 C -0.0607(3) 0.0124(3) 0.06680(8) 0.0343(5) Uani 1 1 d . . . . .
H9 H -0.110166 0.014535 0.039980 0.041 Uiso 1 1 calc R U . . .
C10 C -0.0773(3) 0.1442(3) 0.09470(8) 0.0358(5) Uani 1 1 d . . . . .
H10 H -0.137998 0.234086 0.086699 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0468(2) -0.2640(3) 0.04559(8) 0.0336(5) Uani 1 1 d . . . . .
H11 H -0.015421 -0.240797 0.019894 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2059(3) -0.2753(3) 0.03034(9) 0.0403(6) Uani 1 1 d . . . . .
H12A H 0.215915 -0.367200 0.010165 0.048 Uiso 1 1 calc R U . . .
H12B H 0.233370 -0.172339 0.016030 0.048 Uiso 1 1 calc R U . . .
H12C H 0.270036 -0.293541 0.055086 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0024(3) -0.4290(3) 0.06436(11) 0.0475(7) Uani 1 1 d . . . . .
H13A H 0.012749 -0.516315 0.043093 0.057 Uiso 1 1 calc R U . . .
H13B H 0.054877 -0.453378 0.090175 0.057 Uiso 1 1 calc R U . . .
H13C H -0.106390 -0.423081 0.071832 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TeA C1A 2.053(9) . ?
TeA C4A 2.088(5) . ?
TeB C1B 2.047(14) . ?
TeB C4B 2.093(9) . ?
C1A C2 1.361(9) . ?
C1B C2 1.359(14) . ?
C2 C3B 1.446(14) . ?
C2 C3A 1.446(9) . ?
C2 C5 1.486(3) . ?
C3A C4A 1.319(9) . ?
C3B C4B 1.323(14) . ?
C5 C10 1.390(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.393(3) . ?
C8 C11 1.516(3) . ?
C9 C10 1.387(4) . ?
C11 C13 1.530(4) . ?
C11 C12 1.532(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A TeA C4A 80.4(3) . . ?
C1B TeB C4B 82.6(6) . . ?
C2 C1A TeA 113.9(7) . . ?
C2 C1B TeB 110.1(10) . . ?
C1B C2 C3B 118.2(9) . . ?
C1A C2 C3A 114.3(4) . . ?
C1B C2 C5 121.4(7) . . ?
C1A C2 C5 123.3(5) . . ?
C3B C2 C5 120.1(10) . . ?
C3A C2 C5 122.4(4) . . ?
C4A C3A C2 120.3(7) . . ?
C3A C4A TeA 111.1(5) . . ?
C4B C3B C2 118.6(18) . . ?
C3B C4B TeB 109.7(13) . . ?
C10 C5 C6 117.2(2) . . ?
C10 C5 C2 121.9(2) . . ?
C6 C5 C2 120.8(2) . . ?
C7 C6 C5 121.3(3) . . ?
C6 C7 C8 121.5(2) . . ?
C7 C8 C9 117.0(2) . . ?
C7 C8 C11 121.7(2) . . ?
C9 C8 C11 121.3(2) . . ?
C10 C9 C8 121.9(2) . . ?
C9 C10 C5 121.1(2) . . ?
C8 C11 C13 112.2(2) . . ?
C8 C11 C12 111.25(19) . . ?
C13 C11 C12 110.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A TeA C1A C2 0.5(13) . . . . ?
C4B TeB C1B C2 2(4) . . . . ?
TeB C1B C2 C3B -7(6) . . . . ?
TeB C1B C2 C5 178.2(15) . . . . ?
TeA C1A C2 C3A -2(2) . . . . ?
TeA C1A C2 C5 178.3(6) . . . . ?
C1A C2 C3A C4A 3(2) . . . . ?
C5 C2 C3A C4A -177.4(12) . . . . ?
C2 C3A C4A TeA -2(2) . . . . ?
C1A TeA C4A C3A 0.8(13) . . . . ?
C1B C2 C3B C4B 11(7) . . . . ?
C5 C2 C3B C4B -174(3) . . . . ?
C2 C3B C4B TeB -9(6) . . . . ?
C1B TeB C4B C3B 4(4) . . . . ?
C1B C2 C5 C10 22(4) . . . . ?
C1A C2 C5 C10 -153.7(13) . . . . ?
C3B C2 C5 C10 -152(3) . . . . ?
C3A C2 C5 C10 26.3(12) . . . . ?
C1B C2 C5 C6 -159(4) . . . . ?
C1A C2 C5 C6 24.9(13) . . . . ?
C3B C2 C5 C6 26(3) . . . . ?
C3A C2 C5 C6 -155.1(11) . . . . ?
C10 C5 C6 C7 0.8(4) . . . . ?
C2 C5 C6 C7 -177.9(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C11 178.3(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C11 C8 C9 C10 -178.2(2) . . . . ?
C8 C9 C10 C5 0.3(4) . . . . ?
C6 C5 C10 C9 -0.7(4) . . . . ?
C2 C5 C10 C9 177.9(2) . . . . ?
C7 C8 C11 C13 60.3(3) . . . . ?
C9 C8 C11 C13 -121.5(3) . . . . ?
C7 C8 C11 C12 -63.7(3) . . . . ?
C9 C8 C11 C12 114.5(3) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_riv1770
_database_code_depnum_ccdc_archive 'CCDC 1918984'
loop_
_audit_author_name
_audit_author_address
'Michael J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H6 I2 Te'
_chemical_formula_sum            'C7 H6 I2 Te'
_chemical_formula_weight         471.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4859(6)
_cell_length_b                   4.5525(2)
_cell_length_c                   17.4405(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.5674(5)
_cell_angle_gamma                90
_cell_volume                     974.54(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.35

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    9.319
_shelx_estimated_absorpt_T_min   0.112
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1288
_exptl_absorpt_correction_T_max  0.7025
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8738
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2413
_reflns_number_gt                2278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+1.0318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0428
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.08446(2) 0.26848(4) 0.08312(2) 0.03182(6) Uani 1 1 d . . . . .
I2 I 0.22455(2) 0.67811(5) 0.43193(2) 0.03079(6) Uani 1 1 d . . . . .
Te Te 0.13319(2) 0.64008(4) 0.21839(2) 0.02309(6) Uani 1 1 d . . . . .
C1 C -0.0392(2) 0.2934(6) 0.26039(16) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.0268(2) 0.3796(6) 0.33493(16) 0.0250(5) Uani 1 1 d . . . . .
C3 C -0.0218(3) 0.2545(8) 0.40065(17) 0.0353(7) Uani 1 1 d . . . . .
H3A H -0.028508 0.407389 0.439855 0.042 Uiso 1 1 calc R U . . .
H3B H 0.023321 0.091353 0.426591 0.042 Uiso 1 1 calc R U . . .
C4 C -0.1343(3) 0.1438(9) 0.3607(2) 0.0475(9) Uani 1 1 d . . . . .
H4A H -0.151801 -0.042947 0.384777 0.057 Uiso 1 1 calc R U . . .
H4B H -0.190952 0.290064 0.366496 0.057 Uiso 1 1 calc R U . . .
C5 C -0.1305(2) 0.0970(7) 0.27492(18) 0.0299(6) Uani 1 1 d . . . . .
H5A H -0.115106 -0.110997 0.264459 0.036 Uiso 1 1 calc R U . . .
H5B H -0.200393 0.154420 0.241632 0.036 Uiso 1 1 calc R U . . .
C6 C -0.0078(2) 0.3873(6) 0.19486(15) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.1156(2) 0.5465(6) 0.33273(14) 0.0240(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C6 2.079(2) . ?
I2 C7 2.083(3) . ?
Te C6 2.080(3) . ?
Te C7 2.090(3) . ?
C1 C6 1.344(4) . ?
C1 C2 1.459(4) . ?
C1 C5 1.507(4) . ?
C2 C7 1.351(4) . ?
C2 C3 1.503(4) . ?
C3 C4 1.534(5) . ?
C4 C5 1.521(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Te C7 80.92(11) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 C5 132.8(3) . . ?
C2 C1 C5 109.3(2) . . ?
C7 C2 C1 117.3(2) . . ?
C7 C2 C3 133.0(3) . . ?
C1 C2 C3 109.7(2) . . ?
C2 C3 C4 104.0(2) . . ?
C5 C4 C3 107.6(3) . . ?
C1 C5 C4 104.1(2) . . ?
C1 C6 I1 124.0(2) . . ?
C1 C6 Te 112.10(19) . . ?
I1 C6 Te 123.80(13) . . ?
C2 C7 I2 123.6(2) . . ?
C2 C7 Te 111.86(19) . . ?
I2 C7 Te 124.54(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C7 -0.5(4) . . . . ?
C5 C1 C2 C7 177.2(2) . . . . ?
C6 C1 C2 C3 179.7(3) . . . . ?
C5 C1 C2 C3 -2.5(3) . . . . ?
C7 C2 C3 C4 168.6(3) . . . . ?
C1 C2 C3 C4 -11.8(4) . . . . ?
C2 C3 C4 C5 21.7(4) . . . . ?
C6 C1 C5 C4 -166.9(3) . . . . ?
C2 C1 C5 C4 15.9(3) . . . . ?
C3 C4 C5 C1 -23.1(4) . . . . ?
C2 C1 C6 I1 176.03(19) . . . . ?
C5 C1 C6 I1 -1.0(4) . . . . ?
C2 C1 C6 Te 0.3(3) . . . . ?
C5 C1 C6 Te -176.7(3) . . . . ?
C7 Te C6 C1 -0.1(2) . . . . ?
C7 Te C6 I1 -175.78(17) . . . . ?
C1 C2 C7 I2 -177.18(19) . . . . ?
C3 C2 C7 I2 2.4(5) . . . . ?
C1 C2 C7 Te 0.5(3) . . . . ?
C3 C2 C7 Te -179.9(3) . . . . ?
C6 Te C7 C2 -0.2(2) . . . . ?
C6 Te C7 I2 177.39(18) . . . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.142

