# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_riv1918
_audit_block_doi                 10.5517/ccdc.csd.cc228b5w
_database_code_depnum_ccdc_archive 'CCDC 1914627'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;The University of Alberta
Canada
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 B2 O4 Te'
_chemical_formula_sum            'C20 H16 B2 O4 Te'
_chemical_formula_weight         469.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   5.07070(10)
_cell_length_b                   17.1292(3)
_cell_length_c                   20.6984(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1797.80(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      73.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    13.262
_shelx_estimated_absorpt_T_min   0.065
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1582
_exptl_absorpt_correction_T_max  0.4171
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            12381
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.349
_diffrn_reflns_theta_max         74.067
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3595
_reflns_number_gt                3579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion 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)+(0.0366P)²+0.0740P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00074(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.006(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3595
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Te1 Te -0.03520(4) 0.18231(2) 0.18870(2) 0.02722(8) Uani 1 1 d . . . . .
O1 O 0.4149(4) 0.14998(11) 0.07371(9) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.5465(5) 0.02386(11) 0.09490(10) 0.0318(4) Uani 1 1 d . . . . .
O3 O -0.4641(4) 0.22627(12) 0.30726(9) 0.0298(4) Uani 1 1 d . . . . .
O4 O -0.5118(4) 0.10835(11) 0.35878(9) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.1927(6) 0.08513(15) 0.17120(13) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.1528(5) 0.02845(15) 0.21739(13) 0.0239(5) Uani 1 1 d . . . . .
C3 C 0.2924(6) -0.04973(16) 0.21453(14) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.481646 -0.040570 0.205497 0.034 Uiso 1 1 calc R U . . .
H3B H 0.219295 -0.080171 0.178032 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2688(7) -0.09835(18) 0.27611(16) 0.0329(6) Uani 1 1 d . . . . .
H4A H 0.316615 -0.153200 0.266637 0.039 Uiso 1 1 calc R U . . .
H4B H 0.393426 -0.078237 0.308942 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0113(6) -0.09527(16) 0.30290(15) 0.0321(6) Uani 1 1 d . . . . .
H5A H -0.137354 -0.113681 0.269692 0.039 Uiso 1 1 calc R U . . .
H5B H -0.025880 -0.130038 0.340937 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0786(7) -0.01180(15) 0.32234(13) 0.0286(5) Uani 1 1 d . . . . .
H6A H -0.265348 -0.009523 0.336205 0.034 Uiso 1 1 calc R U . . .
H6B H 0.032214 0.003545 0.359607 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0359(5) 0.04554(15) 0.26782(12) 0.0233(5) Uani 1 1 d . . . . .
C8 C -0.1628(6) 0.11658(16) 0.26620(12) 0.0249(5) Uani 1 1 d . . . . .
C11 C 0.6115(6) 0.12920(17) 0.03073(12) 0.0263(5) Uani 1 1 d . . . . .
C12 C 0.6896(6) 0.05286(17) 0.04336(13) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.8876(8) 0.01689(19) 0.00863(15) 0.0361(7) Uani 1 1 d . . . . .
H13 H 0.940845 -0.035247 0.017299 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0055(7) 0.0615(2) -0.04002(15) 0.0382(7) Uani 1 1 d . . . . .
H14 H 1.142522 0.039098 -0.065250 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9268(7) 0.1378(2) -0.05234(14) 0.0354(6) Uani 1 1 d . . . . .
H15 H 1.012469 0.166484 -0.085565 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7255(7) 0.17339(19) -0.01719(14) 0.0325(6) Uani 1 1 d . . . . .
H16 H 0.670059 0.225318 -0.025856 0.039 Uiso 1 1 calc R U . . .
C21 C -0.6599(6) 0.23238(18) 0.35302(13) 0.0279(6) Uani 1 1 d . . . . .
C22 C -0.6893(6) 0.16139(18) 0.38408(14) 0.0274(5) Uani 1 1 d . . . . .
C23 C -0.8777(7) 0.1494(2) 0.43112(16) 0.0348(6) Uani 1 1 d . . . . .
H23 H -0.897619 0.100392 0.452070 0.042 Uiso 1 1 calc R U . . .
C24 C -1.0384(6) 0.2135(2) 0.44634(15) 0.0355(6) Uani 1 1 d . . . . .
H24 H -1.170271 0.208142 0.478632 0.043 Uiso 1 1 calc R U . . .
C25 C -1.0083(7) 0.2849(2) 0.41503(15) 0.0360(6) Uani 1 1 d . . . . .
H25 H -1.122133 0.326867 0.425971 0.043 Uiso 1 1 calc R U . . .
C26 C -0.8142(7) 0.2963(2) 0.36777(15) 0.0363(7) Uani 1 1 d . . . . .
H26 H -0.790226 0.345250 0.347059 0.044 Uiso 1 1 calc R U . . .
B1 B 0.3826(7) 0.08501(18) 0.11358(15) 0.0265(6) Uani 1 1 d . . . . .
B2 B -0.3767(6) 0.14944(18) 0.31119(16) 0.0267(6) 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
Te1 C1 2.058(3) . ?
Te1 C8 2.064(3) . ?
O1 C11 1.383(3) . ?
O1 B1 1.395(3) . ?
O2 C12 1.383(3) . ?
O2 B1 1.392(4) . ?
O3 C21 1.376(3) . ?
O3 B2 1.391(4) . ?
O4 C22 1.382(4) . ?
O4 B2 1.391(4) . ?
C1 C2 1.378(4) . ?
C1 B1 1.533(4) . ?
C2 C7 1.446(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.527(4) . ?
C4 C5 1.526(4) . ?
C5 C6 1.524(4) . ?
C6 C7 1.512(3) . ?
C7 C8 1.377(4) . ?
C8 B2 1.536(4) . ?
C11 C16 1.375(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.398(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.394(5) . ?
C21 C26 1.380(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.404(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.401(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
C1 Te1 C8 82.62(11) . . ?
C11 O1 B1 105.1(2) . . ?
C12 O2 B1 104.9(2) . . ?
C21 O3 B2 105.2(2) . . ?
C22 O4 B2 104.9(2) . . ?
C2 C1 B1 129.1(2) . . ?
C2 C1 Te1 111.43(19) . . ?
B1 C1 Te1 119.38(19) . . ?
C1 C2 C7 117.1(2) . . ?
C1 C2 C3 121.8(2) . . ?
C7 C2 C3 121.1(2) . . ?
C2 C3 C4 114.3(2) . . ?
C5 C4 C3 111.0(3) . . ?
C6 C5 C4 109.7(2) . . ?
C7 C6 C5 112.4(2) . . ?
C8 C7 C2 118.1(2) . . ?
C8 C7 C6 121.7(2) . . ?
C2 C7 C6 120.1(2) . . ?
C7 C8 B2 129.7(3) . . ?
C7 C8 Te1 110.77(19) . . ?
B2 C8 Te1 119.5(2) . . ?
C16 C11 O1 128.7(3) . . ?
C16 C11 C12 122.2(3) . . ?
O1 C11 C12 109.0(2) . . ?
C13 C12 O2 128.6(3) . . ?
C13 C12 C11 121.9(3) . . ?
O2 C12 C11 109.5(2) . . ?
C12 C13 C14 116.2(3) . . ?
C15 C14 C13 121.5(3) . . ?
C14 C15 C16 121.7(3) . . ?
C11 C16 C15 116.4(3) . . ?
O3 C21 C26 128.4(3) . . ?
O3 C21 C22 109.3(2) . . ?
C26 C21 C22 122.2(3) . . ?
C23 C22 O4 128.4(3) . . ?
C23 C22 C21 122.2(3) . . ?
O4 C22 C21 109.4(3) . . ?
C22 C23 C24 116.3(3) . . ?
C25 C24 C23 121.3(3) . . ?
C24 C25 C26 121.7(3) . . ?
C21 C26 C25 116.2(3) . . ?
O2 B1 O1 111.5(2) . . ?
O2 B1 C1 126.3(2) . . ?
O1 B1 C1 122.2(3) . . ?
O4 B2 O3 111.3(2) . . ?
O4 B2 C8 126.3(3) . . ?
O3 B2 C8 122.4(3) . . ?

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
C8 Te1 C1 C2 -0.8(2) . . . . ?
C8 Te1 C1 B1 -178.7(2) . . . . ?
B1 C1 C2 C7 178.2(3) . . . . ?
Te1 C1 C2 C7 0.6(3) . . . . ?
B1 C1 C2 C3 -3.9(4) . . . . ?
Te1 C1 C2 C3 178.5(2) . . . . ?
C1 C2 C3 C4 168.2(3) . . . . ?
C7 C2 C3 C4 -14.1(4) . . . . ?
C2 C3 C4 C5 42.5(4) . . . . ?
C3 C4 C5 C6 -63.4(3) . . . . ?
C4 C5 C6 C7 54.1(3) . . . . ?
C1 C2 C7 C8 0.2(4) . . . . ?
C3 C2 C7 C8 -177.6(2) . . . . ?
C1 C2 C7 C6 -176.4(2) . . . . ?
C3 C2 C7 C6 5.7(4) . . . . ?
C5 C6 C7 C8 157.6(3) . . . . ?
C5 C6 C7 C2 -25.9(4) . . . . ?
C2 C7 C8 B2 177.7(3) . . . . ?
C6 C7 C8 B2 -5.7(5) . . . . ?
C2 C7 C8 Te1 -0.9(3) . . . . ?
C6 C7 C8 Te1 175.7(2) . . . . ?
C1 Te1 C8 C7 0.9(2) . . . . ?
C1 Te1 C8 B2 -177.8(2) . . . . ?
B1 O1 C11 C16 -177.2(3) . . . . ?
B1 O1 C11 C12 1.7(3) . . . . ?
B1 O2 C12 C13 177.2(3) . . . . ?
B1 O2 C12 C11 -0.8(3) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
O1 C11 C12 C13 -178.7(3) . . . . ?
C16 C11 C12 O2 178.4(3) . . . . ?
O1 C11 C12 O2 -0.6(3) . . . . ?
O2 C12 C13 C14 -177.8(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
O1 C11 C16 C15 178.1(3) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
B2 O3 C21 C26 -178.6(3) . . . . ?
B2 O3 C21 C22 0.3(3) . . . . ?
B2 O4 C22 C23 177.4(3) . . . . ?
B2 O4 C22 C21 -0.5(3) . . . . ?
O3 C21 C22 C23 -177.9(3) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
O3 C21 C22 O4 0.1(3) . . . . ?
C26 C21 C22 O4 179.1(3) . . . . ?
O4 C22 C23 C24 -178.1(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
O3 C21 C26 C25 177.2(3) . . . . ?
C22 C21 C26 C25 -1.6(5) . . . . ?
C24 C25 C26 C21 1.6(5) . . . . ?
C12 O2 B1 O1 1.9(3) . . . . ?
C12 O2 B1 C1 -176.5(3) . . . . ?
C11 O1 B1 O2 -2.2(3) . . . . ?
C11 O1 B1 C1 176.3(3) . . . . ?
C2 C1 B1 O2 3.4(5) . . . . ?
Te1 C1 B1 O2 -179.1(2) . . . . ?
C2 C1 B1 O1 -174.8(3) . . . . ?
Te1 C1 B1 O1 2.6(4) . . . . ?
C22 O4 B2 O3 0.8(3) . . . . ?
C22 O4 B2 C8 -177.6(3) . . . . ?
C21 O3 B2 O4 -0.7(3) . . . . ?
C21 O3 B2 C8 177.8(3) . . . . ?
C7 C8 B2 O4 -9.2(5) . . . . ?
Te1 C8 B2 O4 169.3(2) . . . . ?
C7 C8 B2 O3 172.6(3) . . . . ?
Te1 C8 B2 O3 -8.9(4) . . . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_riv1898
_audit_block_doi                 10.5517/ccdc.csd.cc228b8z
_database_code_depnum_ccdc_archive 'CCDC 1914630'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;The University of Alberta
Canada
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H44 B2 O2 Te'
_chemical_formula_sum            'C32 H44 B2 O2 Te'
_chemical_formula_weight         609.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.0095(3)
_cell_length_b                   12.3649(4)
_cell_length_c                   12.5793(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1556.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      5.02
_cell_measurement_theta_max      73.66

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    7.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10692
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.015
_diffrn_reflns_theta_max         74.077
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3126
_reflns_number_gt                3037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.981

_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-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0106P)²+0.3501P] 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_abs_structure_details 
; 
 Flack x determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3126
_refine_ls_number_parameters     171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0399
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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
Te1 Te 0.500000 0.500000 0.50283(7) 0.02895(7) Uani 1 2 d S T P . .
O1 O 0.6865(2) 0.76421(15) 0.68037(15) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.5687(2) 0.59571(19) 0.62547(18) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.5392(2) 0.54912(19) 0.72276(18) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.5862(3) 0.5992(2) 0.82633(19) 0.0341(5) Uani 1 1 d . . . . .
H3A H 0.534835 0.666269 0.839509 0.041 Uiso 1 1 calc R U . . .
H3B H 0.681524 0.619328 0.819251 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5703(3) 0.5238(3) 0.9220(2) 0.0425(6) Uani 1 1 d . . . . .
H4A H 0.637108 0.464945 0.918098 0.051 Uiso 1 1 calc R U . . .
H4B H 0.585473 0.564689 0.988571 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7496(3) 0.8688(2) 0.6682(2) 0.0454(6) Uani 1 1 d . . . . .
H5 H 0.730718 0.898435 0.595776 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8952(4) 0.8569(3) 0.6833(5) 0.0790(13) Uani 1 1 d . . . . .
H6A H 0.938424 0.927561 0.675175 0.095 Uiso 1 1 calc R U . . .
H6B H 0.913032 0.828675 0.754728 0.095 Uiso 1 1 calc R U . . .
H6C H 0.930750 0.806669 0.630156 0.095 Uiso 1 1 calc R U . . .
C7 C 0.6900(5) 0.9418(4) 0.7518(5) 0.0842(14) Uani 1 1 d . . . . .
H7A H 0.730091 1.013926 0.746420 0.101 Uiso 1 1 calc R U . . .
H7B H 0.593255 0.947226 0.740856 0.101 Uiso 1 1 calc R U . . .
H7C H 0.707778 0.911785 0.822508 0.101 Uiso 1 1 calc R U . . .
C11 C 0.6460(2) 0.74628(19) 0.47880(17) 0.0301(5) Uani 1 1 d . . . . .
C12 C 0.7536(2) 0.7177(2) 0.4119(2) 0.0331(5) Uani 1 1 d . . . . .
C13 C 0.7595(3) 0.7566(2) 0.3082(2) 0.0385(6) Uani 1 1 d . . . . .
H13 H 0.832150 0.735990 0.264011 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6620(3) 0.8249(2) 0.2679(2) 0.0408(6) Uani 1 1 d . . . . .
C15 C 0.5558(3) 0.8527(2) 0.3338(2) 0.0407(6) Uani 1 1 d . . . . .
H15 H 0.488033 0.899163 0.307277 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5461(3) 0.8144(2) 0.4373(2) 0.0352(5) Uani 1 1 d . . . . .
C17 C 0.8637(3) 0.6454(3) 0.4533(3) 0.0457(6) Uani 1 1 d . . . . .
H17A H 0.938433 0.645447 0.402976 0.055 Uiso 1 1 calc R U . . .
H17B H 0.829710 0.571540 0.461482 0.055 Uiso 1 1 calc R U . . .
H17C H 0.894471 0.672346 0.522400 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6707(3) 0.8679(3) 0.1557(3) 0.0586(9) Uani 1 1 d . . . . .
H18A H 0.762478 0.891125 0.141070 0.070 Uiso 1 1 calc R U . . .
H18B H 0.610084 0.929659 0.147837 0.070 Uiso 1 1 calc R U . . .
H18C H 0.645178 0.810940 0.105562 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4272(3) 0.8462(3) 0.5051(3) 0.0521(6) Uani 1 1 d . . . . .
H19A H 0.384030 0.910114 0.474409 0.063 Uiso 1 1 calc R U . . .
H19B H 0.457435 0.862724 0.577381 0.063 Uiso 1 1 calc R U . . .
H19C H 0.363179 0.786240 0.507325 0.063 Uiso 1 1 calc R U . . .
B1 B 0.6376(3) 0.7050(2) 0.5979(2) 0.0307(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
Te1 C1 2.063(2) . ?
Te1 C1 2.063(2) 2_665 ?
O1 B1 1.361(3) . ?
O1 C5 1.448(3) . ?
C1 C2 1.385(3) . ?
C1 B1 1.556(3) . ?
C2 C2 1.446(5) 2_665 ?
C2 C3 1.517(3) . ?
C3 C4 1.530(4) . ?
C4 C4 1.526(6) 2_665 ?
C5 C6 1.477(5) . ?
C5 C7 1.510(5) . ?
C11 C16 1.408(3) . ?
C11 C12 1.411(3) . ?
C11 B1 1.585(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.512(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.391(4) . ?
C14 C18 1.510(4) . ?
C15 C16 1.388(4) . ?
C16 C19 1.517(4) . ?

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 C1 83.17(14) . 2_665 ?
B1 O1 C5 123.9(2) . . ?
C2 C1 B1 130.8(2) . . ?
C2 C1 Te1 110.56(17) . . ?
B1 C1 Te1 118.65(16) . . ?
C1 C2 C2 117.74(14) . 2_665 ?
C1 C2 C3 121.5(2) . . ?
C2 C2 C3 120.73(13) 2_665 . ?
C2 C3 C4 113.2(2) . . ?
C4 C4 C3 109.4(2) 2_665 . ?
O1 C5 C6 109.1(3) . . ?
O1 C5 C7 106.7(3) . . ?
C6 C5 C7 111.1(3) . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 B1 120.4(2) . . ?
C12 C11 B1 121.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 C17 119.7(2) . . ?
C11 C12 C17 119.9(2) . . ?
C14 C13 C12 121.5(3) . . ?
C13 C14 C15 118.0(2) . . ?
C13 C14 C18 121.0(3) . . ?
C15 C14 C18 121.0(3) . . ?
C16 C15 C14 121.9(3) . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 C19 119.6(3) . . ?
C11 C16 C19 120.3(3) . . ?
O1 B1 C1 117.2(2) . . ?
O1 B1 C11 121.9(2) . . ?
C1 B1 C11 120.9(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
C1 Te1 C1 C2 1.49(12) 2_665 . . . ?
C1 Te1 C1 B1 -176.5(2) 2_665 . . . ?
B1 C1 C2 C2 173.4(3) . . . 2_665 ?
Te1 C1 C2 C2 -4.3(3) . . . 2_665 ?
B1 C1 C2 C3 -6.2(4) . . . . ?
Te1 C1 C2 C3 176.08(18) . . . . ?
C1 C2 C3 C4 -167.4(2) . . . . ?
C2 C2 C3 C4 13.0(4) 2_665 . . . ?
C2 C3 C4 C4 -48.5(4) . . . 2_665 ?
B1 O1 C5 C6 -106.0(4) . . . . ?
B1 O1 C5 C7 133.8(3) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
B1 C11 C12 C13 -178.9(2) . . . . ?
C16 C11 C12 C17 179.5(2) . . . . ?
B1 C11 C12 C17 0.4(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C17 C12 C13 C14 -178.7(3) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C12 C13 C14 C18 179.1(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C18 C14 C15 C16 -179.7(3) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C14 C15 C16 C19 -179.2(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
B1 C11 C16 C15 178.3(2) . . . . ?
C12 C11 C16 C19 179.0(3) . . . . ?
B1 C11 C16 C19 -1.9(4) . . . . ?
C5 O1 B1 C1 -178.1(2) . . . . ?
C5 O1 B1 C11 0.1(4) . . . . ?
C2 C1 B1 O1 5.0(4) . . . . ?
Te1 C1 B1 O1 -177.49(19) . . . . ?
C2 C1 B1 C11 -173.3(3) . . . . ?
Te1 C1 B1 C11 4.3(3) . . . . ?
C16 C11 B1 O1 -86.0(3) . . . . ?
C12 C11 B1 O1 93.1(3) . . . . ?
C16 C11 B1 C1 92.1(3) . . . . ?
C12 C11 B1 C1 -88.8(3) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.039


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_riv18a2
_audit_block_doi                 10.5517/ccdc.csd.cc228b6x
_database_code_depnum_ccdc_archive 'CCDC 1914628'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;The University of Alberta
Canada
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 B2 O4 Te'
_chemical_formula_weight         581.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.0209(3)
_cell_length_b                   12.9608(3)
_cell_length_c                   18.3885(4)
_cell_angle_alpha                86.3327(10)
_cell_angle_beta                 77.7639(9)
_cell_angle_gamma                69.4855(11)
_cell_volume                     2622.13(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9736
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      73.81

_exptl_crystal_description       fragments
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    9.204
_shelx_estimated_absorpt_T_min   0.172
_shelx_estimated_absorpt_T_max   0.353
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2831
_exptl_absorpt_correction_T_max  0.5327
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            64505
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         74.132
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10160
_reflns_number_gt                9170
_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 (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0355P)²+0.6364P] 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         10160
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_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
Te1 Te 0.50535(2) 0.18230(2) 0.45602(2) 0.02825(4) Uani 1 1 d . . . . .
O1 O 0.33650(12) 0.12472(12) 0.60521(7) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.20702(12) 0.06054(11) 0.56094(7) 0.0296(3) Uani 1 1 d . . . . .
O3 O 0.70734(13) 0.22273(12) 0.31173(7) 0.0322(3) Uani 1 1 d . . . . .
O4 O 0.64184(13) 0.18383(13) 0.21166(7) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.52802(17) 0.15330(16) 0.34374(10) 0.0285(4) Uani 1 1 d . . . . .
C2 C 0.44931(17) 0.10410(15) 0.33147(10) 0.0280(4) Uani 1 1 d . . . . .
C3 C 0.37163(16) 0.07704(15) 0.39524(10) 0.0273(4) Uani 1 1 d . . . . .
C4 C 0.37649(16) 0.10873(15) 0.46410(10) 0.0274(3) Uani 1 1 d . . . . .
C5 C 0.4405(2) 0.08136(18) 0.25319(11) 0.0363(4) Uani 1 1 d . . . . .
H5A H 0.391013 0.150543 0.232581 0.044 Uiso 1 1 calc R U . . .
H5B H 0.522846 0.057803 0.221381 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3850(2) -0.00640(19) 0.24981(12) 0.0407(5) Uani 1 1 d . . . . .
H6A H 0.443908 -0.079553 0.258120 0.049 Uiso 1 1 calc R U . . .
H6B H 0.367358 -0.007194 0.199698 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2686(2) 0.0146(2) 0.30809(12) 0.0416(5) Uani 1 1 d . . . . .
H7A H 0.232347 -0.041698 0.302969 0.050 Uiso 1 1 calc R U . . .
H7B H 0.209593 0.087823 0.299973 0.050 Uiso 1 1 calc R U . . .
C8 C 0.29394(19) 0.01051(18) 0.38628(11) 0.0350(4) Uani 1 1 d . . . . .
H8A H 0.215752 0.038435 0.422223 0.042 Uiso 1 1 calc R U . . .
H8B H 0.335120 -0.067185 0.398676 0.042 Uiso 1 1 calc R U . . .
C11 C 0.25270(17) 0.10747(16) 0.66440(10) 0.0291(4) Uani 1 1 d . . . . .
C12 C 0.17519(17) 0.06851(15) 0.63777(10) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.08120(18) 0.04652(17) 0.68528(11) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.028014 0.019269 0.667477 0.040 Uiso 1 1 calc R U . . .
C14 C 0.06800(19) 0.06634(17) 0.76103(11) 0.0353(4) Uani 1 1 d . . . . .
H14 H 0.003906 0.051971 0.795137 0.042 Uiso 1 1 calc R U . . .
C15 C 0.14454(19) 0.10616(17) 0.78871(11) 0.0341(4) Uani 1 1 d . . . . .
C16 C 0.23998(18) 0.12734(17) 0.73847(11) 0.0338(4) Uani 1 1 d . . . . .
H16 H 0.293870 0.154593 0.755468 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1273(2) 0.13142(19) 0.87183(11) 0.0423(5) Uani 1 1 d . . . . .
C18 C 0.2437(3) 0.0661(2) 0.89937(13) 0.0596(7) Uani 1 1 d . . . . .
H18A H 0.310686 0.088346 0.871729 0.089 Uiso 1 1 calc R U . . .
H18B H 0.262807 -0.012806 0.891449 0.089 Uiso 1 1 calc R U . . .
H18C H 0.232033 0.081011 0.952551 0.089 Uiso 1 1 calc R U . . .
C19 C 0.0214(3) 0.1013(2) 0.91896(13) 0.0576(7) Uani 1 1 d . . . . .
H19A H 0.014999 0.115713 0.971627 0.086 Uiso 1 1 calc R U . . .
H19B H 0.035902 0.023045 0.911685 0.086 Uiso 1 1 calc R U . . .
H19C H -0.054241 0.145923 0.903602 0.086 Uiso 1 1 calc R U . . .
C20 C 0.1004(2) 0.2553(2) 0.88139(13) 0.0469(5) Uani 1 1 d . . . . .
H20A H 0.168264 0.275193 0.852605 0.070 Uiso 1 1 calc R U . . .
H20B H 0.089447 0.272448 0.934131 0.070 Uiso 1 1 calc R U . . .
H20C H 0.026135 0.297186 0.863548 0.070 Uiso 1 1 calc R U . . .
C21 C 0.77875(18) 0.24246(16) 0.24676(10) 0.0295(4) Uani 1 1 d . . . . .
C22 C 0.73880(18) 0.21937(17) 0.18680(11) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.7942(2) 0.2329(2) 0.11493(11) 0.0407(5) Uani 1 1 d . . . . .
H23 H 0.767555 0.216981 0.073269 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8910(2) 0.2710(2) 0.10625(11) 0.0398(5) Uani 1 1 d . . . . .
H24 H 0.930547 0.281323 0.057288 0.048 Uiso 1 1 calc R U . . .
C25 C 0.93251(19) 0.29475(19) 0.16643(11) 0.0358(4) Uani 1 1 d . . . . .
C26 C 0.87495(19) 0.27931(18) 0.23877(11) 0.0343(4) Uani 1 1 d . . . . .
H26 H 0.901435 0.293802 0.280916 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0431(2) 0.3316(3) 0.15206(12) 0.0503(6) Uani 1 1 d . . . . .
C28 C 1.0588(4) 0.3761(5) 0.22173(17) 0.115(2) Uani 1 1 d . . . . .
H28A H 0.984989 0.437330 0.241987 0.173 Uiso 1 1 calc R U . . .
H28B H 1.127785 0.402133 0.209684 0.173 Uiso 1 1 calc R U . . .
H28C H 1.073775 0.317536 0.258718 0.173 Uiso 1 1 calc R U . . .
C29 C 1.1562(3) 0.2275(3) 0.1250(2) 0.0810(11) Uani 1 1 d . . . . .
H29A H 1.230010 0.245795 0.119433 0.122 Uiso 1 1 calc R U . . .
H29B H 1.151338 0.202415 0.076995 0.122 Uiso 1 1 calc R U . . .
H29C H 1.158313 0.168789 0.161613 0.122 Uiso 1 1 calc R U . . .
C30 C 1.0355(4) 0.4175(3) 0.09174(18) 0.0777(11) Uani 1 1 d . . . . .
H30A H 0.965513 0.483980 0.108329 0.116 Uiso 1 1 calc R U . . .
H30B H 1.026220 0.388383 0.046348 0.116 Uiso 1 1 calc R U . . .
H30C H 1.109846 0.435648 0.081492 0.116 Uiso 1 1 calc R U . . .
B1 B 0.30654(19) 0.09563(18) 0.54220(11) 0.0284(4) Uani 1 1 d . . . . .
B2 B 0.6238(2) 0.18626(18) 0.28894(12) 0.0292(4) Uani 1 1 d . . . . .
Te2 Te 0.05737(2) 0.39473(2) 0.61937(2) 0.02818(4) Uani 1 1 d . . . . .
O5 O -0.13895(13) 0.37059(12) 0.77179(8) 0.0339(3) Uani 1 1 d . . . . .
O6 O -0.22573(13) 0.25763(12) 0.73268(7) 0.0330(3) Uani 1 1 d . . . . .
O7 O 0.23463(12) 0.45179(11) 0.47262(7) 0.0285(3) Uani 1 1 d . . . . .
O8 O 0.21444(12) 0.35910(11) 0.37658(7) 0.0287(3) Uani 1 1 d . . . . .
C31 C 0.08418(17) 0.35042(15) 0.50945(10) 0.0278(4) Uani 1 1 d . . . . .
C32 C 0.00876(17) 0.29513(15) 0.50130(10) 0.0279(4) Uani 1 1 d . . . . .
C33 C -0.07076(16) 0.27575(15) 0.56691(10) 0.0274(4) Uani 1 1 d . . . . .
C34 C -0.06852(16) 0.31676(16) 0.63355(10) 0.0281(4) Uani 1 1 d . . . . .
C35 C 0.0052(2) 0.25954(18) 0.42508(11) 0.0368(4) Uani 1 1 d . . . . .
H35A H 0.089123 0.230188 0.395685 0.044 Uiso 1 1 calc R U . . .
H35B H -0.040264 0.324740 0.398930 0.044 Uiso 1 1 calc R U . . .
C36 C -0.0534(2) 0.17246(19) 0.42853(12) 0.0390(4) Uani 1 1 d . . . . .
H36A H 0.001865 0.101305 0.443276 0.047 Uiso 1 1 calc R U . . .
H36B H -0.067107 0.162568 0.378615 0.047 Uiso 1 1 calc R U . . .
C37 C -0.1736(2) 0.2053(2) 0.48406(12) 0.0390(4) Uani 1 1 d . . . . .
H37A H -0.213623 0.150770 0.482328 0.047 Uiso 1 1 calc R U . . .
H37B H -0.227668 0.278102 0.470847 0.047 Uiso 1 1 calc R U . . .
C38 C -0.15204(19) 0.21063(18) 0.56242(11) 0.0352(4) Uani 1 1 d . . . . .
H38A H -0.231173 0.244670 0.596455 0.042 Uiso 1 1 calc R U . . .
H38B H -0.114854 0.134727 0.579653 0.042 Uiso 1 1 calc R U . . .
C41 C -0.22211(18) 0.35161(17) 0.83048(11) 0.0322(4) Uani 1 1 d . . . . .
C42 C -0.27404(17) 0.28375(17) 0.80696(10) 0.0300(4) Uani 1 1 d . . . . .
C43 C -0.36163(19) 0.25162(19) 0.85371(11) 0.0348(4) Uani 1 1 d . . . . .
H43 H -0.395829 0.204250 0.836541 0.042 Uiso 1 1 calc R U . . .
C44 C -0.39898(18) 0.29114(18) 0.92778(11) 0.0347(4) Uani 1 1 d . . . . .
C45 C -0.3451(2) 0.3591(2) 0.95049(12) 0.0405(5) Uani 1 1 d . . . . .
H45 H -0.369872 0.385229 1.000507 0.049 Uiso 1 1 calc R U . . .
C46 C -0.2555(2) 0.3905(2) 0.90242(12) 0.0419(5) Uani 1 1 d . . . . .
H46 H -0.219459 0.436835 0.918940 0.050 Uiso 1 1 calc R U . . .
C47 C -0.4995(2) 0.2591(2) 0.98051(12) 0.0425(5) Uani 1 1 d . . . . .
C48 C -0.5240(2) 0.3033(3) 1.05976(13) 0.0575(7) Uani 1 1 d . . . . .
H48A H -0.587863 0.280573 1.091309 0.086 Uiso 1 1 calc R U . . .
H48B H -0.550188 0.383911 1.059009 0.086 Uiso 1 1 calc R U . . .
H48C H -0.449673 0.273677 1.079687 0.086 Uiso 1 1 calc R U . . .
C49 C -0.4617(4) 0.1348(3) 0.98421(19) 0.0785(10) Uani 1 1 d . . . . .
H49A H -0.521373 0.114353 1.021688 0.118 Uiso 1 1 calc R U . . .
H49B H -0.381961 0.104342 0.997821 0.118 Uiso 1 1 calc R U . . .
H49C H -0.457221 0.105229 0.935526 0.118 Uiso 1 1 calc R U . . .
C50 C -0.6163(3) 0.3078(4) 0.95157(16) 0.0777(11) Uani 1 1 d . . . . .
H50A H -0.681564 0.290249 0.985819 0.117 Uiso 1 1 calc R U . . .
H50B H -0.604930 0.276518 0.902264 0.117 Uiso 1 1 calc R U . . .
H50C H -0.637860 0.387912 0.947968 0.117 Uiso 1 1 calc R U . . .
C51 C 0.31267(16) 0.46414(15) 0.40848(10) 0.0260(3) Uani 1 1 d . . . . .
C52 C 0.29956(16) 0.40916(15) 0.35019(10) 0.0260(3) Uani 1 1 d . . . . .
C53 C 0.36735(18) 0.40805(16) 0.27983(10) 0.0314(4) Uani 1 1 d . . . . .
H53 H 0.357454 0.372197 0.239424 0.038 Uiso 1 1 calc R U . . .
C54 C 0.45185(17) 0.46230(17) 0.27038(10) 0.0309(4) Uani 1 1 d . . . . .
H54 H 0.500140 0.462558 0.222287 0.037 Uiso 1 1 calc R U . . .
C55 C 0.46799(17) 0.51606(16) 0.32885(10) 0.0283(4) Uani 1 1 d . . . . .
C56 C 0.39481(17) 0.51722(16) 0.39996(10) 0.0299(4) Uani 1 1 d . . . . .
H56 H 0.402386 0.553863 0.440792 0.036 Uiso 1 1 calc R U . . .
C57 C 0.56371(18) 0.57130(18) 0.31967(11) 0.0343(4) Uani 1 1 d . . . . .
C58 C 0.6528(2) 0.5141(2) 0.37095(13) 0.0480(6) Uani 1 1 d . . . . .
H58A H 0.686929 0.434836 0.359999 0.072 Uiso 1 1 calc R U . . .
H58B H 0.609825 0.526489 0.422989 0.072 Uiso 1 1 calc R U . . .
H58C H 0.718412 0.544566 0.362515 0.072 Uiso 1 1 calc R U . . .
C59 C 0.6357(2) 0.5634(2) 0.23962(12) 0.0442(5) Uani 1 1 d . . . . .
H59A H 0.677790 0.485800 0.225093 0.066 Uiso 1 1 calc R U . . .
H59B H 0.695210 0.600227 0.236318 0.066 Uiso 1 1 calc R U . . .
H59C H 0.580051 0.599285 0.206195 0.066 Uiso 1 1 calc R U . . .
C60 C 0.5015(2) 0.6938(2) 0.34147(14) 0.0464(5) Uani 1 1 d . . . . .
H60A H 0.443797 0.729894 0.309315 0.070 Uiso 1 1 calc R U . . .
H60B H 0.562810 0.729118 0.335537 0.070 Uiso 1 1 calc R U . . .
H60C H 0.458196 0.700560 0.393465 0.070 Uiso 1 1 calc R U . . .
B3 B -0.14364(19) 0.31330(18) 0.71150(12) 0.0293(4) Uani 1 1 d . . . . .
B4 B 0.17638(19) 0.38591(17) 0.45189(12) 0.0272(4) 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
Te1 C4 2.0617(19) . ?
Te1 C1 2.0657(18) . ?
O1 C11 1.383(2) . ?
O1 B1 1.394(3) . ?
O2 C12 1.384(2) . ?
O2 B1 1.394(2) . ?
O3 C21 1.382(2) . ?
O3 B2 1.394(3) . ?
O4 C22 1.380(2) . ?
O4 B2 1.392(2) . ?
C1 C2 1.373(3) . ?
C1 B2 1.524(3) . ?
C2 C3 1.443(2) . ?
C2 C5 1.520(3) . ?
C3 C4 1.375(3) . ?
C3 C8 1.514(3) . ?
C4 B1 1.535(3) . ?
C5 C6 1.517(3) . ?
C6 C7 1.522(3) . ?
C7 C8 1.526(3) . ?
C11 C16 1.369(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.409(3) . ?
C15 C17 1.539(3) . ?
C17 C18 1.531(4) . ?
C17 C20 1.536(3) . ?
C17 C19 1.537(3) . ?
C21 C26 1.376(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.400(3) . ?
C25 C27 1.531(3) . ?
C27 C28 1.511(3) . ?
C27 C30 1.514(4) . ?
C27 C29 1.559(5) . ?
Te2 C34 2.0615(18) . ?
Te2 C31 2.0644(19) . ?
O5 C41 1.380(2) . ?
O5 B3 1.395(3) . ?
O6 C42 1.379(2) . ?
O6 B3 1.395(2) . ?
O7 C51 1.382(2) . ?
O7 B4 1.392(2) . ?
O8 C52 1.385(2) . ?
O8 B4 1.389(2) . ?
C31 C32 1.373(3) . ?
C31 B4 1.536(3) . ?
C32 C33 1.440(2) . ?
C32 C35 1.517(3) . ?
C33 C34 1.376(3) . ?
C33 C38 1.515(3) . ?
C34 B3 1.531(3) . ?
C35 C36 1.518(3) . ?
C36 C37 1.520(3) . ?
C37 C38 1.527(3) . ?
C41 C46 1.372(3) . ?
C41 C42 1.378(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.410(3) . ?
C44 C45 1.390(3) . ?
C44 C47 1.541(3) . ?
C45 C46 1.401(3) . ?
C47 C49 1.515(4) . ?
C47 C50 1.519(4) . ?
C47 C48 1.531(3) . ?
C51 C56 1.367(3) . ?
C51 C52 1.389(3) . ?
C52 C53 1.373(3) . ?
C53 C54 1.402(3) . ?
C54 C55 1.399(3) . ?
C55 C56 1.411(2) . ?
C55 C57 1.531(3) . ?
C57 C59 1.531(3) . ?
C57 C60 1.538(3) . ?
C57 C58 1.539(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
C4 Te1 C1 82.56(7) . . ?
C11 O1 B1 104.98(15) . . ?
C12 O2 B1 104.72(15) . . ?
C21 O3 B2 105.26(15) . . ?
C22 O4 B2 104.98(15) . . ?
C2 C1 B2 130.25(17) . . ?
C2 C1 Te1 110.70(13) . . ?
B2 C1 Te1 119.05(14) . . ?
C1 C2 C3 118.13(17) . . ?
C1 C2 C5 121.51(17) . . ?
C3 C2 C5 120.34(17) . . ?
C4 C3 C2 117.34(17) . . ?
C4 C3 C8 121.79(17) . . ?
C2 C3 C8 120.77(17) . . ?
C3 C4 B1 131.26(18) . . ?
C3 C4 Te1 111.17(13) . . ?
B1 C4 Te1 117.55(14) . . ?
C6 C5 C2 113.43(17) . . ?
C5 C6 C7 111.33(18) . . ?
C6 C7 C8 110.63(18) . . ?
C3 C8 C7 113.60(17) . . ?
C16 C11 O1 128.28(19) . . ?
C16 C11 C12 122.43(18) . . ?
O1 C11 C12 109.25(16) . . ?
C13 C12 O2 129.23(18) . . ?
C13 C12 C11 121.18(18) . . ?
O2 C12 C11 109.56(16) . . ?
C12 C13 C14 116.64(19) . . ?
C15 C14 C13 122.95(19) . . ?
C14 C15 C16 118.82(18) . . ?
C14 C15 C17 122.84(19) . . ?
C16 C15 C17 118.3(2) . . ?
C11 C16 C15 117.97(19) . . ?
C18 C17 C20 109.4(2) . . ?
C18 C17 C19 109.0(2) . . ?
C20 C17 C19 108.67(19) . . ?
C18 C17 C15 109.54(18) . . ?
C20 C17 C15 108.63(18) . . ?
C19 C17 C15 111.6(2) . . ?
C26 C21 C22 122.65(17) . . ?
C26 C21 O3 128.34(17) . . ?
C22 C21 O3 109.02(17) . . ?
C23 C22 C21 120.93(19) . . ?
C23 C22 O4 129.32(18) . . ?
C21 C22 O4 109.75(16) . . ?
C22 C23 C24 116.87(19) . . ?
C23 C24 C25 122.88(18) . . ?
C24 C25 C26 118.89(19) . . ?
C24 C25 C27 119.61(18) . . ?
C26 C25 C27 121.44(19) . . ?
C21 C26 C25 117.78(18) . . ?
C28 C27 C30 109.4(3) . . ?
C28 C27 C25 112.03(19) . . ?
C30 C27 C25 111.4(2) . . ?
C28 C27 C29 108.6(3) . . ?
C30 C27 C29 108.5(3) . . ?
C25 C27 C29 106.7(2) . . ?
O1 B1 O2 111.48(16) . . ?
O1 B1 C4 120.64(18) . . ?
O2 B1 C4 127.83(18) . . ?
O4 B2 O3 110.99(16) . . ?
O4 B2 C1 126.37(18) . . ?
O3 B2 C1 122.64(17) . . ?
C34 Te2 C31 82.67(7) . . ?
C41 O5 B3 105.18(15) . . ?
C42 O6 B3 105.13(15) . . ?
C51 O7 B4 105.19(14) . . ?
C52 O8 B4 105.07(14) . . ?
C32 C31 B4 131.18(17) . . ?
C32 C31 Te2 110.66(13) . . ?
B4 C31 Te2 118.11(13) . . ?
C31 C32 C33 118.11(17) . . ?
C31 C32 C35 121.10(17) . . ?
C33 C32 C35 120.74(17) . . ?
C34 C33 C32 117.63(17) . . ?
C34 C33 C38 121.52(17) . . ?
C32 C33 C38 120.84(17) . . ?
C33 C34 B3 130.17(17) . . ?
C33 C34 Te2 110.90(13) . . ?
B3 C34 Te2 118.92(14) . . ?
C32 C35 C36 113.02(17) . . ?
C35 C36 C37 110.95(18) . . ?
C36 C37 C38 109.88(17) . . ?
C33 C38 C37 113.21(16) . . ?
C46 C41 C42 121.14(18) . . ?
C46 C41 O5 129.50(19) . . ?
C42 C41 O5 109.36(17) . . ?
C41 C42 C43 122.25(18) . . ?
C41 C42 O6 109.51(16) . . ?
C43 C42 O6 128.23(18) . . ?
C42 C43 C44 118.03(19) . . ?
C45 C44 C43 118.81(18) . . ?
C45 C44 C47 122.17(19) . . ?
C43 C44 C47 119.01(19) . . ?
C44 C45 C46 122.5(2) . . ?
C41 C46 C45 117.3(2) . . ?
C49 C47 C50 110.6(3) . . ?
C49 C47 C48 107.9(2) . . ?
C50 C47 C48 107.7(2) . . ?
C49 C47 C44 109.4(2) . . ?
C50 C47 C44 108.88(18) . . ?
C48 C47 C44 112.31(19) . . ?
C56 C51 O7 128.31(17) . . ?
C56 C51 C52 122.54(17) . . ?
O7 C51 C52 109.12(16) . . ?
C53 C52 O8 129.70(17) . . ?
C53 C52 C51 121.06(17) . . ?
O8 C52 C51 109.22(15) . . ?
C52 C53 C54 116.91(17) . . ?
C55 C54 C53 122.73(17) . . ?
C54 C55 C56 118.59(17) . . ?
C54 C55 C57 123.01(17) . . ?
C56 C55 C57 118.38(17) . . ?
C51 C56 C55 118.14(17) . . ?
C59 C57 C55 112.33(17) . . ?
C59 C57 C60 108.22(18) . . ?
C55 C57 C60 109.53(17) . . ?
C59 C57 C58 108.48(18) . . ?
C55 C57 C58 108.69(16) . . ?
C60 C57 C58 109.54(19) . . ?
O5 B3 O6 110.80(16) . . ?
O5 B3 C34 122.23(17) . . ?
O6 B3 C34 126.95(18) . . ?
O8 B4 O7 111.39(16) . . ?
O8 B4 C31 127.77(18) . . ?
O7 B4 C31 120.83(17) . . ?

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
C4 Te1 C1 C2 0.89(14) . . . . ?
C4 Te1 C1 B2 -178.75(16) . . . . ?
B2 C1 C2 C3 176.83(19) . . . . ?
Te1 C1 C2 C3 -2.8(2) . . . . ?
B2 C1 C2 C5 -5.0(3) . . . . ?
Te1 C1 C2 C5 175.45(15) . . . . ?
C1 C2 C3 C4 3.9(3) . . . . ?
C5 C2 C3 C4 -174.29(18) . . . . ?
C1 C2 C3 C8 -172.53(18) . . . . ?
C5 C2 C3 C8 9.2(3) . . . . ?
C2 C3 C4 B1 178.85(18) . . . . ?
C8 C3 C4 B1 -4.7(3) . . . . ?
C2 C3 C4 Te1 -2.9(2) . . . . ?
C8 C3 C4 Te1 173.53(14) . . . . ?
C1 Te1 C4 C3 1.09(14) . . . . ?
C1 Te1 C4 B1 179.61(15) . . . . ?
C1 C2 C5 C6 159.65(19) . . . . ?
C3 C2 C5 C6 -22.2(3) . . . . ?
C2 C5 C6 C7 48.2(3) . . . . ?
C5 C6 C7 C8 -61.9(3) . . . . ?
C4 C3 C8 C7 161.57(19) . . . . ?
C2 C3 C8 C7 -22.1(3) . . . . ?
C6 C7 C8 C3 47.7(3) . . . . ?
B1 O1 C11 C16 -177.5(2) . . . . ?
B1 O1 C11 C12 0.4(2) . . . . ?
B1 O2 C12 C13 178.4(2) . . . . ?
B1 O2 C12 C11 0.2(2) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
O1 C11 C12 C13 -178.70(17) . . . . ?
C16 C11 C12 O2 177.62(18) . . . . ?
O1 C11 C12 O2 -0.4(2) . . . . ?
O2 C12 C13 C14 -177.50(18) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C17 178.0(2) . . . . ?
O1 C11 C16 C15 178.05(18) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C17 C15 C16 C11 -178.28(19) . . . . ?
C14 C15 C17 C18 123.9(2) . . . . ?
C16 C15 C17 C18 -58.0(3) . . . . ?
C14 C15 C17 C20 -116.7(2) . . . . ?
C16 C15 C17 C20 61.5(3) . . . . ?
C14 C15 C17 C19 3.1(3) . . . . ?
C16 C15 C17 C19 -178.7(2) . . . . ?
B2 O3 C21 C26 -179.7(2) . . . . ?
B2 O3 C21 C22 0.4(2) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
O3 C21 C22 C23 179.6(2) . . . . ?
C26 C21 C22 O4 179.80(19) . . . . ?
O3 C21 C22 O4 -0.4(2) . . . . ?
B2 O4 C22 C23 -179.8(2) . . . . ?
B2 O4 C22 C21 0.1(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
O4 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C23 C24 C25 C27 177.4(2) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
O3 C21 C26 C25 -179.0(2) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C27 C25 C26 C21 -177.8(2) . . . . ?
C24 C25 C27 C28 168.0(3) . . . . ?
C26 C25 C27 C28 -14.9(4) . . . . ?
C24 C25 C27 C30 45.1(3) . . . . ?
C26 C25 C27 C30 -137.9(3) . . . . ?
C24 C25 C27 C29 -73.2(3) . . . . ?
C26 C25 C27 C29 103.8(3) . . . . ?
C11 O1 B1 O2 -0.2(2) . . . . ?
C11 O1 B1 C4 177.19(17) . . . . ?
C12 O2 B1 O1 0.0(2) . . . . ?
C12 O2 B1 C4 -177.18(19) . . . . ?
C3 C4 B1 O1 173.22(19) . . . . ?
Te1 C4 B1 O1 -4.9(2) . . . . ?
C3 C4 B1 O2 -9.8(3) . . . . ?
Te1 C4 B1 O2 172.04(15) . . . . ?
C22 O4 B2 O3 0.2(2) . . . . ?
C22 O4 B2 C1 -179.25(19) . . . . ?
C21 O3 B2 O4 -0.4(2) . . . . ?
C21 O3 B2 C1 179.06(18) . . . . ?
C2 C1 B2 O4 8.0(3) . . . . ?
Te1 C1 B2 O4 -172.48(16) . . . . ?
C2 C1 B2 O3 -171.39(19) . . . . ?
Te1 C1 B2 O3 8.2(3) . . . . ?
C34 Te2 C31 C32 0.34(14) . . . . ?
C34 Te2 C31 B4 178.14(15) . . . . ?
B4 C31 C32 C33 -178.62(19) . . . . ?
Te2 C31 C32 C33 -1.2(2) . . . . ?
B4 C31 C32 C35 -1.1(3) . . . . ?
Te2 C31 C32 C35 176.29(15) . . . . ?
C31 C32 C33 C34 1.8(3) . . . . ?
C35 C32 C33 C34 -175.70(18) . . . . ?
C31 C32 C33 C38 -177.11(18) . . . . ?
C35 C32 C33 C38 5.4(3) . . . . ?
C32 C33 C34 B3 177.84(19) . . . . ?
C38 C33 C34 B3 -3.2(3) . . . . ?
C32 C33 C34 Te2 -1.4(2) . . . . ?
C38 C33 C34 Te2 177.52(14) . . . . ?
C31 Te2 C34 C33 0.56(14) . . . . ?
C31 Te2 C34 B3 -178.76(16) . . . . ?
C31 C32 C35 C36 163.07(19) . . . . ?
C33 C32 C35 C36 -19.5(3) . . . . ?
C32 C35 C36 C37 48.6(3) . . . . ?
C35 C36 C37 C38 -64.2(2) . . . . ?
C34 C33 C38 C37 160.95(19) . . . . ?
C32 C33 C38 C37 -20.2(3) . . . . ?
C36 C37 C38 C33 48.7(2) . . . . ?
B3 O5 C41 C46 -178.5(2) . . . . ?
B3 O5 C41 C42 0.9(2) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
O5 C41 C42 C43 -179.32(19) . . . . ?
C46 C41 C42 O6 179.4(2) . . . . ?
O5 C41 C42 O6 -0.1(2) . . . . ?
B3 O6 C42 C41 -0.8(2) . . . . ?
B3 O6 C42 C43 178.4(2) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
O6 C42 C43 C44 -178.5(2) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C42 C43 C44 C47 178.2(2) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C47 C44 C45 C46 -178.6(2) . . . . ?
C42 C41 C46 C45 -0.5(3) . . . . ?
O5 C41 C46 C45 178.8(2) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C45 C44 C47 C49 -124.0(3) . . . . ?
C43 C44 C47 C49 57.0(3) . . . . ?
C45 C44 C47 C50 115.0(3) . . . . ?
C43 C44 C47 C50 -64.0(3) . . . . ?
C45 C44 C47 C48 -4.2(3) . . . . ?
C43 C44 C47 C48 176.7(2) . . . . ?
B4 O7 C51 C56 -176.51(19) . . . . ?
B4 O7 C51 C52 1.4(2) . . . . ?
B4 O8 C52 C53 178.9(2) . . . . ?
B4 O8 C52 C51 0.34(19) . . . . ?
C56 C51 C52 C53 -1.7(3) . . . . ?
O7 C51 C52 C53 -179.77(17) . . . . ?
C56 C51 C52 O8 176.93(17) . . . . ?
O7 C51 C52 O8 -1.1(2) . . . . ?
O8 C52 C53 C54 -176.77(18) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C53 C54 C55 C56 -1.1(3) . . . . ?
C53 C54 C55 C57 177.36(18) . . . . ?
O7 C51 C56 C55 178.02(17) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
C54 C55 C56 C51 1.0(3) . . . . ?
C57 C55 C56 C51 -177.54(17) . . . . ?
C54 C55 C57 C59 1.6(3) . . . . ?
C56 C55 C57 C59 -179.95(18) . . . . ?
C54 C55 C57 C60 121.9(2) . . . . ?
C56 C55 C57 C60 -59.7(2) . . . . ?
C54 C55 C57 C58 -118.4(2) . . . . ?
C56 C55 C57 C58 60.0(2) . . . . ?
C41 O5 B3 O6 -1.4(2) . . . . ?
C41 O5 B3 C34 177.24(18) . . . . ?
C42 O6 B3 O5 1.4(2) . . . . ?
C42 O6 B3 C34 -177.21(19) . . . . ?
C33 C34 B3 O5 -172.42(19) . . . . ?
Te2 C34 B3 O5 6.8(3) . . . . ?
C33 C34 B3 O6 6.0(3) . . . . ?
Te2 C34 B3 O6 -174.78(16) . . . . ?
C52 O8 B4 O7 0.5(2) . . . . ?
C52 O8 B4 C31 -178.66(18) . . . . ?
C51 O7 B4 O8 -1.2(2) . . . . ?
C51 O7 B4 C31 178.08(17) . . . . ?
C32 C31 B4 O8 -7.5(3) . . . . ?
Te2 C31 B4 O8 175.27(15) . . . . ?
C32 C31 B4 O7 173.41(19) . . . . ?
Te2 C31 B4 O7 -3.9(2) . . . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_riv1932
_audit_block_doi                 10.5517/ccdc.csd.cc228b7y
_database_code_depnum_ccdc_archive 'CCDC 1914629'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;The University of Alberta
Canada
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 B2 N4 Te, 3(C4 H10 O)'
_chemical_formula_sum            'C40 H54 B2 N4 O3 Te'
_chemical_formula_weight         788.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.677(6)
_cell_length_b                   13.588(3)
_cell_length_c                   18.6150(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.140(15)
_cell_angle_gamma                90
_cell_volume                     3964.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9432
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      73.92

_exptl_crystal_description       fragments
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    6.237
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3068
_exptl_absorpt_correction_T_max  0.5344
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            172767
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         74.540
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8062
_reflns_number_gt                7701
_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 (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0300P)²+1.5099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8062
_refine_ls_number_parameters     493
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
Te1 Te 0.80513(2) 0.44678(2) 0.43940(2) 0.03072(4) Uani 1 1 d . . . . .
N1 N 0.70641(8) 0.42210(9) 0.22675(6) 0.0272(2) Uani 1 1 d . . . . .
H1N H 0.6570(13) 0.4097(14) 0.2383(10) 0.033(5) Uiso 1 1 d . . . . .
N2 N 0.84680(8) 0.48772(10) 0.25202(7) 0.0276(2) Uani 1 1 d . . . . .
H2N H 0.8777(13) 0.5156(15) 0.2745(11) 0.030(5) Uiso 1 1 d . . . . .
N3 N 0.73803(9) 0.43640(10) 0.62487(7) 0.0303(3) Uani 1 1 d . . . . .
H3N H 0.7360(13) 0.3816(16) 0.6073(11) 0.038(5) Uiso 1 1 d . . . . .
N4 N 0.72529(8) 0.61268(10) 0.61820(7) 0.0293(2) Uani 1 1 d . . . . .
H4N H 0.7219(12) 0.6677(15) 0.5947(11) 0.037(5) Uiso 1 1 d . . . . .
C1 C 0.73458(9) 0.50018(10) 0.35266(7) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.66512(10) 0.55018(10) 0.37622(8) 0.0263(3) Uani 1 1 d . . . . .
C3 C 0.65415(10) 0.55952(10) 0.45320(8) 0.0272(3) Uani 1 1 d . . . . .
C4 C 0.71219(9) 0.51530(11) 0.49837(7) 0.0283(3) Uani 1 1 d . . . . .
C5 C 0.60037(10) 0.59474(12) 0.32405(8) 0.0340(3) Uani 1 1 d . . . . .
H5A H 0.630874 0.623791 0.283103 0.041 Uiso 1 1 calc R U . . .
H5B H 0.562917 0.541820 0.304936 0.041 Uiso 1 1 calc R U . . .
C6 C 0.54598(15) 0.67288(18) 0.35765(11) 0.0611(6) Uani 1 1 d . . . . .
H6A H 0.580444 0.733318 0.364583 0.073 Uiso 1 1 calc R U . . .
H6B H 0.497828 0.688902 0.324482 0.073 Uiso 1 1 calc R U . . .
C7 C 0.51199(14) 0.6421(2) 0.42735(11) 0.0611(6) Uani 1 1 d . . . . .
H7A H 0.475811 0.583064 0.420035 0.073 Uiso 1 1 calc R U . . .
H7B H 0.475420 0.695233 0.446100 0.073 Uiso 1 1 calc R U . . .
C8 C 0.58097(11) 0.61889(14) 0.48240(9) 0.0394(4) Uani 1 1 d . . . . .
H8A H 0.555391 0.581946 0.522438 0.047 Uiso 1 1 calc R U . . .
H8B H 0.603711 0.681435 0.502204 0.047 Uiso 1 1 calc R U . . .
C11 C 0.73100(9) 0.38757(10) 0.15982(7) 0.0253(3) Uani 1 1 d . . . . .
C12 C 0.67593(10) 0.33586(11) 0.11501(8) 0.0321(3) Uani 1 1 d . . . . .
H12 H 0.619257 0.322890 0.129472 0.039 Uiso 1 1 calc R U . . .
C13 C 0.70384(11) 0.30234(12) 0.04782(8) 0.0374(3) Uani 1 1 d . . . . .
H13 H 0.665629 0.266599 0.017361 0.045 Uiso 1 1 calc R U . . .
C14 C 0.78464(12) 0.32032(12) 0.02582(8) 0.0365(3) Uani 1 1 d . . . . .
H14 H 0.801912 0.297562 -0.019897 0.044 Uiso 1 1 calc R U . . .
C15 C 0.84326(10) 0.37262(11) 0.07039(8) 0.0305(3) Uani 1 1 d . . . . .
C16 C 0.81631(9) 0.40583(10) 0.13899(7) 0.0247(3) Uani 1 1 d . . . . .
C17 C 0.87530(9) 0.45657(10) 0.18522(8) 0.0263(3) Uani 1 1 d . . . . .
C18 C 0.95745(10) 0.47400(12) 0.16330(9) 0.0340(3) Uani 1 1 d . . . . .
H18 H 0.996892 0.507233 0.194181 0.041 Uiso 1 1 calc R U . . .
C19 C 0.98240(11) 0.44239(13) 0.09519(10) 0.0396(4) Uani 1 1 d . . . . .
H19 H 1.038911 0.455228 0.080252 0.047 Uiso 1 1 calc R U . . .
C20 C 0.92753(11) 0.39357(12) 0.04971(9) 0.0380(4) Uani 1 1 d . . . . .
H20 H 0.946247 0.373536 0.003741 0.046 Uiso 1 1 calc R U . . .
C21 C 0.75514(10) 0.44011(11) 0.69884(8) 0.0297(3) Uani 1 1 d . . . . .
C22 C 0.76882(12) 0.35640(13) 0.73920(9) 0.0393(4) Uani 1 1 d . . . . .
H22 H 0.766828 0.293520 0.716924 0.047 Uiso 1 1 calc R U . . .
C23 C 0.78581(13) 0.36426(14) 0.81373(9) 0.0442(4) Uani 1 1 d . . . . .
H23 H 0.795230 0.306198 0.841183 0.053 Uiso 1 1 calc R U . . .
C24 C 0.78898(12) 0.45359(14) 0.84712(9) 0.0415(4) Uani 1 1 d . . . . .
H24 H 0.800132 0.456891 0.897407 0.050 Uiso 1 1 calc R U . . .
C25 C 0.77582(10) 0.54135(12) 0.80756(8) 0.0335(3) Uani 1 1 d . . . . .
C26 C 0.75859(9) 0.53451(11) 0.73210(8) 0.0274(3) Uani 1 1 d . . . . .
C27 C 0.74398(9) 0.62216(11) 0.69153(8) 0.0283(3) Uani 1 1 d . . . . .
C28 C 0.74837(10) 0.71281(12) 0.72502(9) 0.0354(3) Uani 1 1 d . . . . .
H28 H 0.739546 0.771228 0.697838 0.042 Uiso 1 1 calc R U . . .
C29 C 0.76591(11) 0.71872(13) 0.79935(9) 0.0408(4) Uani 1 1 d . . . . .
H29 H 0.769040 0.781440 0.821793 0.049 Uiso 1 1 calc R U . . .
C30 C 0.77850(11) 0.63597(14) 0.83979(9) 0.0402(4) Uani 1 1 d . . . . .
H30 H 0.789165 0.641800 0.890027 0.048 Uiso 1 1 calc R U . . .
B1 B 0.76264(11) 0.47137(12) 0.27548(8) 0.0257(3) Uani 1 1 d . . . . .
B2 B 0.72371(10) 0.52088(13) 0.58174(9) 0.0278(3) Uani 1 1 d . . . . .
O1S O 0.99963(8) 0.61057(9) 0.31533(7) 0.0410(3) Uani 1 1 d . . . . .
C1S C 0.97976(17) 0.73486(18) 0.22688(14) 0.0681(6) Uani 1 1 d . . . . .
H1SA H 0.976204 0.806127 0.219325 0.082 Uiso 1 1 calc R U . . .
H1SB H 0.925491 0.704251 0.212382 0.082 Uiso 1 1 calc R U . . .
H1SC H 1.025742 0.707729 0.197978 0.082 Uiso 1 1 calc R U . . .
C2S C 0.99790(14) 0.71411(14) 0.30496(12) 0.0537(5) Uani 1 1 d . . . . .
H2SA H 1.053527 0.743029 0.319632 0.064 Uiso 1 1 calc R U . . .
H2SB H 0.953062 0.743930 0.334691 0.064 Uiso 1 1 calc R U . . .
C3S C 1.02744(12) 0.58510(15) 0.38600(10) 0.0445(4) Uani 1 1 d . . . . .
H3SA H 0.983452 0.603696 0.420936 0.053 Uiso 1 1 calc R U . . .
H3SB H 1.080693 0.620855 0.398575 0.053 Uiso 1 1 calc R U . . .
C4S C 1.04278(12) 0.47650(15) 0.38896(11) 0.0467(4) Uani 1 1 d . . . . .
H4SA H 1.059218 0.457497 0.438103 0.056 Uiso 1 1 calc R U . . .
H4SB H 1.088682 0.459191 0.356293 0.056 Uiso 1 1 calc R U . . .
H4SC H 0.990493 0.441658 0.374433 0.056 Uiso 1 1 calc R U . . .
O2S O 0.52196(7) 0.37350(9) 0.25664(6) 0.0387(3) Uani 1 1 d . . . . .
C5S C 0.47473(15) 0.48331(19) 0.16389(13) 0.0612(5) Uani 1 1 d . . . . .
H5SA H 0.425610 0.521085 0.145730 0.073 Uiso 1 1 calc R U . . .
H5SB H 0.494001 0.438236 0.126451 0.073 Uiso 1 1 calc R U . . .
H5SC H 0.521142 0.528496 0.177180 0.073 Uiso 1 1 calc R U . . .
C6S C 0.44955(11) 0.42568(15) 0.22824(12) 0.0487(4) Uani 1 1 d . . . . .
H6SA H 0.427219 0.470659 0.265239 0.058 Uiso 1 1 calc R U . . .
H6SB H 0.403861 0.378506 0.214719 0.058 Uiso 1 1 calc R U . . .
C7S C 0.50101(13) 0.31693(17) 0.31780(10) 0.0517(5) Uani 1 1 d . . . . .
H7SA H 0.460355 0.264294 0.303685 0.062 Uiso 1 1 calc R U . . .
H7SB H 0.473310 0.359459 0.353673 0.062 Uiso 1 1 calc R U . . .
O3S O 0.73624(10) 0.81490(10) 0.54454(9) 0.0590(4) Uani 1 1 d D . . . .
C8S C 0.57969(16) 0.2724(2) 0.34999(14) 0.0687(7) Uani 1 1 d . . . . .
H8SA H 0.564478 0.231150 0.390985 0.082 Uiso 1 1 calc R U . . .
H8SB H 0.618484 0.324728 0.366261 0.082 Uiso 1 1 calc R U . . .
H8SC H 0.607877 0.231939 0.313898 0.082 Uiso 1 1 calc R U . . .
C9S C 0.87568(16) 0.7590(2) 0.52775(18) 0.0813(8) Uani 1 1 d . . . . .
H9SA H 0.935904 0.778340 0.530132 0.098 Uiso 1 1 calc R U . . .
H9SB H 0.860329 0.739507 0.478489 0.098 Uiso 1 1 calc R U . . .
H9SC H 0.866361 0.703553 0.560298 0.098 Uiso 1 1 calc R U . . .
C10S C 0.82200(17) 0.84318(17) 0.54939(13) 0.0659(6) Uani 1 1 d . . . . .
H10A H 0.836752 0.862918 0.599301 0.079 Uiso 1 1 calc R U . . .
H10B H 0.832123 0.900090 0.517463 0.079 Uiso 1 1 calc R U . . .
C11A C 0.6924(4) 0.9057(3) 0.5508(3) 0.0525(13) Uani 0.572(10) 1 d D . P A 1
H11A H 0.717125 0.955580 0.518450 0.063 Uiso 0.572(10) 1 calc R U P A 1
H11B H 0.696569 0.930476 0.600757 0.063 Uiso 0.572(10) 1 calc R U P A 1
C12A C 0.6023(3) 0.8858(5) 0.5302(4) 0.0738(18) Uani 0.572(10) 1 d D . P A 1
H12A H 0.568911 0.946358 0.534563 0.089 Uiso 0.572(10) 1 calc R U P A 1
H12B H 0.579255 0.835271 0.561929 0.089 Uiso 0.572(10) 1 calc R U P A 1
H12C H 0.599233 0.862542 0.480339 0.089 Uiso 0.572(10) 1 calc R U P A 1
C11B C 0.6610(5) 0.8759(5) 0.5716(3) 0.0475(16) Uani 0.428(10) 1 d D . P A 2
H11C H 0.614744 0.832598 0.588611 0.057 Uiso 0.428(10) 1 calc R U P A 2
H11D H 0.679402 0.919804 0.611443 0.057 Uiso 0.428(10) 1 calc R U P A 2
C12B C 0.6319(6) 0.9342(6) 0.5079(3) 0.066(2) Uani 0.428(10) 1 d D . P A 2
H12D H 0.583407 0.975502 0.520994 0.079 Uiso 0.428(10) 1 calc R U P A 2
H12E H 0.678718 0.975953 0.491769 0.079 Uiso 0.428(10) 1 calc R U P A 2
H12F H 0.614486 0.889322 0.469088 0.079 Uiso 0.428(10) 1 calc R U P A 2


_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
Te1 C4 2.0636(15) . ?
Te1 C1 2.0702(14) . ?
N1 C11 1.3928(18) . ?
N1 B1 1.420(2) . ?
N2 C17 1.3955(18) . ?
N2 B1 1.416(2) . ?
N3 C21 1.399(2) . ?
N3 B2 1.416(2) . ?
N4 C27 1.3965(19) . ?
N4 B2 1.420(2) . ?
C1 C2 1.363(2) . ?
C1 B1 1.561(2) . ?
C2 C3 1.452(2) . ?
C2 C5 1.517(2) . ?
C3 C4 1.366(2) . ?
C3 C8 1.512(2) . ?
C4 B2 1.561(2) . ?
C5 C6 1.506(2) . ?
C6 C7 1.473(3) . ?
C7 C8 1.508(3) . ?
C11 C12 1.381(2) . ?
C11 C16 1.422(2) . ?
C12 C13 1.409(2) . ?
C13 C14 1.361(3) . ?
C14 C15 1.417(2) . ?
C15 C20 1.412(2) . ?
C15 C16 1.4263(19) . ?
C16 C17 1.428(2) . ?
C17 C18 1.379(2) . ?
C18 C19 1.402(2) . ?
C19 C20 1.367(3) . ?
C21 C22 1.378(2) . ?
C21 C26 1.425(2) . ?
C22 C23 1.412(2) . ?
C23 C24 1.364(3) . ?
C24 C25 1.414(2) . ?
C25 C30 1.419(2) . ?
C25 C26 1.428(2) . ?
C26 C27 1.426(2) . ?
C27 C28 1.382(2) . ?
C28 C29 1.408(2) . ?
C29 C30 1.365(3) . ?
O1S C2S 1.420(2) . ?
O1S C3S 1.420(2) . ?
C1S C2S 1.502(3) . ?
C3S C4S 1.496(3) . ?
O2S C7S 1.418(2) . ?
O2S C6S 1.431(2) . ?
C5S C6S 1.491(3) . ?
C7S C8S 1.489(3) . ?
O3S C10S 1.399(3) . ?
O3S C11A 1.418(4) . ?
O3S C11B 1.536(6) . ?
C9S C10S 1.480(4) . ?
C11A C12A 1.482(8) . ?
C11B C12B 1.490(9) . ?

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
C4 Te1 C1 83.39(6) . . ?
C11 N1 B1 123.43(13) . . ?
C17 N2 B1 122.97(13) . . ?
C21 N3 B2 123.65(13) . . ?
C27 N4 B2 123.34(13) . . ?
C2 C1 B1 131.50(13) . . ?
C2 C1 Te1 109.97(10) . . ?
B1 C1 Te1 118.30(10) . . ?
C1 C2 C3 118.17(13) . . ?
C1 C2 C5 121.44(13) . . ?
C3 C2 C5 120.40(13) . . ?
C4 C3 C2 118.58(13) . . ?
C4 C3 C8 120.95(13) . . ?
C2 C3 C8 120.46(13) . . ?
C3 C4 B2 130.79(13) . . ?
C3 C4 Te1 109.86(10) . . ?
B2 C4 Te1 118.81(10) . . ?
C6 C5 C2 113.13(14) . . ?
C7 C6 C5 112.54(18) . . ?
C6 C7 C8 112.99(18) . . ?
C7 C8 C3 113.96(14) . . ?
C12 C11 N1 122.07(13) . . ?
C12 C11 C16 120.29(13) . . ?
N1 C11 C16 117.63(12) . . ?
C11 C12 C13 119.96(15) . . ?
C14 C13 C12 121.08(15) . . ?
C13 C14 C15 120.71(14) . . ?
C20 C15 C14 122.74(14) . . ?
C20 C15 C16 118.40(14) . . ?
C14 C15 C16 118.86(14) . . ?
C11 C16 C15 119.08(13) . . ?
C11 C16 C17 121.42(12) . . ?
C15 C16 C17 119.50(13) . . ?
C18 C17 N2 121.93(14) . . ?
C18 C17 C16 120.13(14) . . ?
N2 C17 C16 117.93(13) . . ?
C17 C18 C19 119.60(16) . . ?
C20 C19 C18 121.71(15) . . ?
C19 C20 C15 120.64(14) . . ?
C22 C21 N3 122.14(14) . . ?
C22 C21 C26 120.14(14) . . ?
N3 C21 C26 117.72(13) . . ?
C21 C22 C23 119.85(16) . . ?
C24 C23 C22 121.30(16) . . ?
C23 C24 C25 120.63(15) . . ?
C24 C25 C30 122.75(15) . . ?
C24 C25 C26 118.68(15) . . ?
C30 C25 C26 118.57(15) . . ?
C21 C26 C27 121.16(13) . . ?
C21 C26 C25 119.39(14) . . ?
C27 C26 C25 119.45(14) . . ?
C28 C27 N4 122.06(14) . . ?
C28 C27 C26 119.97(14) . . ?
N4 C27 C26 117.96(13) . . ?
C27 C28 C29 120.09(16) . . ?
C30 C29 C28 121.22(15) . . ?
C29 C30 C25 120.69(15) . . ?
N2 B1 N1 116.58(13) . . ?
N2 B1 C1 121.74(13) . . ?
N1 B1 C1 121.57(13) . . ?
N3 B2 N4 116.11(14) . . ?
N3 B2 C4 122.56(14) . . ?
N4 B2 C4 121.23(14) . . ?
C2S O1S C3S 111.84(14) . . ?
O1S C2S C1S 108.67(17) . . ?
O1S C3S C4S 108.70(15) . . ?
C7S O2S C6S 111.76(14) . . ?
O2S C6S C5S 109.66(16) . . ?
O2S C7S C8S 109.90(16) . . ?
C10S O3S C11A 102.8(3) . . ?
C10S O3S C11B 125.0(3) . . ?
O3S C10S C9S 108.72(19) . . ?
O3S C11A C12A 106.3(4) . . ?
C12B C11B O3S 104.5(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
C4 Te1 C1 C2 -0.73(10) . . . . ?
C4 Te1 C1 B1 -175.83(12) . . . . ?
B1 C1 C2 C3 175.87(14) . . . . ?
Te1 C1 C2 C3 1.63(16) . . . . ?
B1 C1 C2 C5 -3.8(2) . . . . ?
Te1 C1 C2 C5 -178.07(11) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C5 C2 C3 C4 177.65(14) . . . . ?
C1 C2 C3 C8 176.64(14) . . . . ?
C5 C2 C3 C8 -3.7(2) . . . . ?
C2 C3 C4 B2 172.58(15) . . . . ?
C8 C3 C4 B2 -6.1(3) . . . . ?
C2 C3 C4 Te1 1.26(17) . . . . ?
C8 C3 C4 Te1 -177.42(12) . . . . ?
C1 Te1 C4 C3 -0.29(11) . . . . ?
C1 Te1 C4 B2 -172.79(12) . . . . ?
C1 C2 C5 C6 -161.19(17) . . . . ?
C3 C2 C5 C6 19.1(2) . . . . ?
C2 C5 C6 C7 -47.1(3) . . . . ?
C5 C6 C7 C8 60.5(3) . . . . ?
C6 C7 C8 C3 -43.1(3) . . . . ?
C4 C3 C8 C7 -166.24(17) . . . . ?
C2 C3 C8 C7 15.1(2) . . . . ?
B1 N1 C11 C12 176.90(14) . . . . ?
B1 N1 C11 C16 -2.0(2) . . . . ?
N1 C11 C12 C13 -179.92(14) . . . . ?
C16 C11 C12 C13 -1.0(2) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C20 -179.58(16) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C12 C11 C16 C15 1.9(2) . . . . ?
N1 C11 C16 C15 -179.18(12) . . . . ?
C12 C11 C16 C17 -178.12(13) . . . . ?
N1 C11 C16 C17 0.8(2) . . . . ?
C20 C15 C16 C11 178.38(13) . . . . ?
C14 C15 C16 C11 -1.5(2) . . . . ?
C20 C15 C16 C17 -1.6(2) . . . . ?
C14 C15 C16 C17 178.51(13) . . . . ?
B1 N2 C17 C18 179.50(14) . . . . ?
B1 N2 C17 C16 -0.1(2) . . . . ?
C11 C16 C17 C18 -179.43(14) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C11 C16 C17 N2 0.2(2) . . . . ?
C15 C16 C17 N2 -179.80(13) . . . . ?
N2 C17 C18 C19 -179.06(14) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C14 C15 C20 C19 -178.55(15) . . . . ?
C16 C15 C20 C19 1.6(2) . . . . ?
B2 N3 C21 C22 -179.96(16) . . . . ?
B2 N3 C21 C26 -0.3(2) . . . . ?
N3 C21 C22 C23 -179.97(16) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C30 -179.98(17) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C22 C21 C26 C27 -179.50(15) . . . . ?
N3 C21 C26 C27 0.8(2) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
N3 C21 C26 C25 179.94(14) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C30 C25 C26 C21 -179.63(15) . . . . ?
C24 C25 C26 C27 179.14(15) . . . . ?
C30 C25 C26 C27 -0.5(2) . . . . ?
B2 N4 C27 C28 177.38(14) . . . . ?
B2 N4 C27 C26 -2.7(2) . . . . ?
C21 C26 C27 C28 -179.49(14) . . . . ?
C25 C26 C27 C28 1.4(2) . . . . ?
C21 C26 C27 N4 0.6(2) . . . . ?
C25 C26 C27 N4 -178.49(13) . . . . ?
N4 C27 C28 C29 178.85(14) . . . . ?
C26 C27 C28 C29 -1.0(2) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C24 C25 C30 C29 179.60(17) . . . . ?
C26 C25 C30 C29 -0.8(2) . . . . ?
C17 N2 B1 N1 -1.0(2) . . . . ?
C17 N2 B1 C1 175.41(13) . . . . ?
C11 N1 B1 N2 2.1(2) . . . . ?
C11 N1 B1 C1 -174.28(13) . . . . ?
C2 C1 B1 N2 132.19(17) . . . . ?
Te1 C1 B1 N2 -53.96(17) . . . . ?
C2 C1 B1 N1 -51.6(2) . . . . ?
Te1 C1 B1 N1 122.23(13) . . . . ?
C21 N3 B2 N4 -1.6(2) . . . . ?
C21 N3 B2 C4 174.83(14) . . . . ?
C27 N4 B2 N3 3.2(2) . . . . ?
C27 N4 B2 C4 -173.30(13) . . . . ?
C3 C4 B2 N3 134.86(17) . . . . ?
Te1 C4 B2 N3 -54.47(18) . . . . ?
C3 C4 B2 N4 -48.9(2) . . . . ?
Te1 C4 B2 N4 121.80(13) . . . . ?
C3S O1S C2S C1S 172.31(17) . . . . ?
C2S O1S C3S C4S -169.86(16) . . . . ?
C7S O2S C6S C5S -179.61(17) . . . . ?
C6S O2S C7S C8S -174.14(18) . . . . ?
C11A O3S C10S C9S -167.6(3) . . . . ?
C11B O3S C10S C9S 171.5(3) . . . . ?
C10S O3S C11A C12A 167.7(5) . . . . ?
C10S O3S C11B C12B 92.9(6) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.042

