# Electronic Supplementary Material (ESI) for Chemical Communications.
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_riv1438

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H31 B O2 Zr'
_chemical_formula_weight         525.58

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'
Zr Zr -0.1862 2.2449 '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                   10.3097(2)
_cell_length_b                   15.5055(3)
_cell_length_c                   32.3133(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5165.51(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      72.28

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    3.665
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_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            33381
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         72.714
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5118
_reflns_number_gt                4323
_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-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0627P)²+13.3312P] 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         5118
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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
Zr Zr 0.59222(3) 0.45962(2) 0.17488(2) 0.02906(14) Uani 1 1 d . . . . .
O1 O 0.4753(4) 0.5636(2) 0.05620(10) 0.0437(8) Uani 1 1 d . . . . .
O2 O 0.4816(4) 0.6704(2) 0.10462(10) 0.0455(9) Uani 1 1 d . . . . .
C1 C 0.4432(4) 0.5155(3) 0.13103(13) 0.0317(9) Uani 1 1 d . . . . .
C2 C 0.3264(4) 0.4802(3) 0.13845(13) 0.0316(9) Uani 1 1 d . . . . .
C3 C 0.5155(7) 0.6410(4) 0.03462(17) 0.0569(15) Uani 1 1 d . . . . .
C4 C 0.4778(7) 0.7132(4) 0.06476(16) 0.0562(16) Uani 1 1 d . . . . .
C5 C 0.4565(11) 0.6439(5) -0.00730(19) 0.099(3) Uani 1 1 d . . . . .
H5A H 0.4845 0.6965 -0.0215 0.119 Uiso 1 1 calc R U . . .
H5B H 0.4844 0.5934 -0.0232 0.119 Uiso 1 1 calc R U . . .
H5C H 0.3618 0.6438 -0.0048 0.119 Uiso 1 1 calc R U . . .
C6 C 0.6657(10) 0.6319(8) 0.0320(3) 0.117(4) Uani 1 1 d . . . . .
H6A H 0.7019 0.6821 0.0176 0.140 Uiso 1 1 calc R U . . .
H6B H 0.7019 0.6286 0.0600 0.140 Uiso 1 1 calc R U . . .
H6C H 0.6877 0.5794 0.0167 0.140 Uiso 1 1 calc R U . . .
C7 C 0.3352(8) 0.7392(5) 0.0595(2) 0.077(2) Uani 1 1 d . . . . .
H7A H 0.3241 0.7689 0.0329 0.093 Uiso 1 1 calc R U . . .
H7B H 0.2805 0.6875 0.0600 0.093 Uiso 1 1 calc R U . . .
H7C H 0.3099 0.7779 0.0820 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5568(9) 0.7927(5) 0.0659(2) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.5536 0.8210 0.0388 0.108 Uiso 1 1 calc R U . . .
H8B H 0.5224 0.8318 0.0870 0.108 Uiso 1 1 calc R U . . .
H8C H 0.6469 0.7780 0.0726 0.108 Uiso 1 1 calc R U . . .
C11 C 0.3058(5) 0.4085(3) 0.16827(13) 0.0322(9) Uani 1 1 d . . . . .
C12 C 0.4142(5) 0.3805(3) 0.19211(13) 0.0335(9) Uani 1 1 d . . . . .
C13 C 0.3932(5) 0.3106(3) 0.21843(15) 0.0410(11) Uani 1 1 d . . . . .
H13 H 0.4629 0.2910 0.2352 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2740(6) 0.2682(3) 0.22114(16) 0.0454(12) Uani 1 1 d . . . . .
H14 H 0.2638 0.2202 0.2391 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1704(5) 0.2967(3) 0.19729(16) 0.0456(12) Uani 1 1 d . . . . .
H15 H 0.0887 0.2686 0.1991 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1865(5) 0.3659(3) 0.17101(14) 0.0373(10) Uani 1 1 d . . . . .
H16 H 0.1158 0.3849 0.1545 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2092(5) 0.5179(3) 0.11707(16) 0.0405(11) Uani 1 1 d . . . . .
C22 C 0.1773(8) 0.4967(5) 0.0771(2) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.2248 0.4530 0.0632 0.088 Uiso 1 1 calc R U . . .
C23 C 0.0766(11) 0.5382(8) 0.0568(4) 0.120(5) Uani 1 1 d . . . . .
H23 H 0.0565 0.5221 0.0292 0.145 Uiso 1 1 calc R U . . .
C24 C 0.0065(9) 0.6009(9) 0.0753(5) 0.147(7) Uani 1 1 d . . . . .
H24 H -0.0598 0.6305 0.0606 0.177 Uiso 1 1 calc R U . . .
C25 C 0.0330(9) 0.6207(7) 0.1155(5) 0.131(5) Uani 1 1 d . . . . .
H25 H -0.0180 0.6627 0.1295 0.157 Uiso 1 1 calc R U . . .
C26 C 0.1358(7) 0.5792(5) 0.1367(3) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.1540 0.5939 0.1647 0.091 Uiso 1 1 calc R U . . .
C30 C 0.5138(5) 0.5836(3) 0.21915(14) 0.0374(10) Uani 1 1 d . . . . .
H30 H 0.4237 0.6073 0.2196 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6192(5) 0.6161(3) 0.19515(15) 0.0422(11) Uani 1 1 d . . . . .
H31 H 0.6155 0.6666 0.1759 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7310(5) 0.5731(3) 0.20742(14) 0.0390(10) Uani 1 1 d . . . . .
H32 H 0.8212 0.5882 0.1987 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6982(5) 0.5148(3) 0.23921(14) 0.0394(10) Uani 1 1 d . . . . .
H33 H 0.7613 0.4821 0.2568 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5637(5) 0.5218(3) 0.24653(15) 0.0400(11) Uani 1 1 d . . . . .
H34 H 0.5152 0.4942 0.2698 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6262(6) 0.3436(4) 0.12186(17) 0.0504(13) Uani 1 1 d . . . . .
H35 H 0.5560 0.3131 0.1063 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6958(6) 0.4140(4) 0.10773(16) 0.0540(15) Uani 1 1 d . . . . .
H36 H 0.6838 0.4431 0.0804 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7959(6) 0.4299(4) 0.13550(19) 0.0548(14) Uani 1 1 d . . . . .
H37 H 0.8685 0.4717 0.1312 0.066 Uiso 1 1 calc R U . . .
C38 C 0.7898(6) 0.3675(4) 0.16707(17) 0.0528(14) Uani 1 1 d . . . . .
H38 H 0.8572 0.3572 0.1888 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6848(6) 0.3143(3) 0.15844(17) 0.0484(13) Uani 1 1 d . . . . .
H39 H 0.6634 0.2594 0.1732 0.058 Uiso 1 1 calc R U . . .
B1 B 0.4646(5) 0.5841(4) 0.09724(16) 0.0344(11) 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
Zr C1 2.262(4) . ?
Zr C12 2.277(5) . ?
Zr C37 2.498(5) . ?
Zr C33 2.499(4) . ?
Zr C32 2.500(5) . ?
Zr C38 2.500(5) . ?
Zr C39 2.503(5) . ?
Zr C35 2.508(5) . ?
Zr C36 2.520(5) . ?
Zr C34 2.525(5) . ?
Zr C30 2.528(4) . ?
Zr C31 2.529(5) . ?
O1 B1 1.368(6) . ?
O1 C3 1.448(6) . ?
O2 B1 1.372(6) . ?
O2 C4 1.449(6) . ?
C1 C2 1.345(6) . ?
C1 B1 1.540(7) . ?
C2 C11 1.486(6) . ?
C2 C21 1.509(6) . ?
C3 C5 1.486(8) . ?
C3 C4 1.534(9) . ?
C3 C6 1.557(12) . ?
C4 C8 1.479(8) . ?
C4 C7 1.534(10) . ?
C11 C16 1.398(6) . ?
C11 C12 1.426(6) . ?
C12 C13 1.394(6) . ?
C13 C14 1.397(7) . ?
C14 C15 1.390(8) . ?
C15 C16 1.378(7) . ?
C21 C26 1.371(9) . ?
C21 C22 1.372(8) . ?
C22 C23 1.386(11) . ?
C23 C24 1.35(2) . ?
C24 C25 1.363(19) . ?
C25 C26 1.417(12) . ?
C30 C34 1.401(7) . ?
C30 C31 1.427(7) . ?
C31 C32 1.389(7) . ?
C32 C33 1.410(7) . ?
C33 C34 1.411(7) . ?
C35 C36 1.384(9) . ?
C35 C39 1.403(8) . ?
C36 C37 1.389(9) . ?
C37 C38 1.407(9) . ?
C38 C39 1.389(8) . ?

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 Zr C12 79.19(16) . . ?
C1 Zr C37 108.80(19) . . ?
C12 Zr C37 134.64(18) . . ?
C1 Zr C33 133.38(16) . . ?
C12 Zr C33 109.49(16) . . ?
C37 Zr C33 96.84(19) . . ?
C1 Zr C32 112.48(16) . . ?
C12 Zr C32 137.55(16) . . ?
C37 Zr C32 82.12(19) . . ?
C33 Zr C32 32.76(16) . . ?
C1 Zr C38 135.12(17) . . ?
C12 Zr C38 111.9(2) . . ?
C37 Zr C38 32.7(2) . . ?
C33 Zr C38 85.59(18) . . ?
C32 Zr C38 88.75(19) . . ?
C1 Zr C39 118.07(18) . . ?
C12 Zr C39 82.77(18) . . ?
C37 Zr C39 53.53(19) . . ?
C33 Zr C39 108.52(18) . . ?
C32 Zr C39 120.30(19) . . ?
C38 Zr C39 32.2(2) . . ?
C1 Zr C35 86.64(17) . . ?
C12 Zr C35 83.86(19) . . ?
C37 Zr C35 53.3(2) . . ?
C33 Zr C35 138.80(18) . . ?
C32 Zr C35 135.41(19) . . ?
C38 Zr C35 53.70(19) . . ?
C39 Zr C35 32.52(18) . . ?
C1 Zr C36 81.71(18) . . ?
C12 Zr C36 113.64(19) . . ?
C37 Zr C36 32.1(2) . . ?
C33 Zr C36 128.8(2) . . ?
C32 Zr C36 108.5(2) . . ?
C38 Zr C36 53.67(18) . . ?
C39 Zr C36 53.37(18) . . ?
C35 Zr C36 32.0(2) . . ?
C1 Zr C34 110.43(17) . . ?
C12 Zr C34 83.57(16) . . ?
C37 Zr C34 129.44(19) . . ?
C33 Zr C34 32.62(16) . . ?
C32 Zr C34 53.99(16) . . ?
C38 Zr C34 113.92(18) . . ?
C39 Zr C34 125.64(18) . . ?
C35 Zr C34 156.40(19) . . ?
C36 Zr C34 161.1(2) . . ?
C1 Zr C30 81.15(16) . . ?
C12 Zr C30 90.79(16) . . ?
C37 Zr C30 134.19(18) . . ?
C33 Zr C30 53.79(16) . . ?
C32 Zr C30 53.84(16) . . ?
C38 Zr C30 138.73(18) . . ?
C39 Zr C30 157.80(17) . . ?
C35 Zr C30 167.41(18) . . ?
C36 Zr C30 146.71(18) . . ?
C34 Zr C30 32.20(16) . . ?
C1 Zr C31 82.50(16) . . ?
C12 Zr C31 122.87(17) . . ?
C37 Zr C31 102.49(19) . . ?
C33 Zr C31 53.71(16) . . ?
C32 Zr C31 32.06(16) . . ?
C38 Zr C31 119.0(2) . . ?
C39 Zr C31 151.21(19) . . ?
C35 Zr C31 148.15(19) . . ?
C36 Zr C31 116.45(19) . . ?
C34 Zr C31 53.76(16) . . ?
C30 Zr C31 32.79(16) . . ?
B1 O1 C3 107.3(4) . . ?
B1 O2 C4 106.8(4) . . ?
C2 C1 B1 122.3(4) . . ?
C2 C1 Zr 109.9(3) . . ?
B1 C1 Zr 127.7(3) . . ?
C1 C2 C11 123.2(4) . . ?
C1 C2 C21 118.5(4) . . ?
C11 C2 C21 118.2(4) . . ?
O1 C3 C5 110.3(5) . . ?
O1 C3 C4 103.1(4) . . ?
C5 C3 C4 116.9(6) . . ?
O1 C3 C6 103.7(5) . . ?
C5 C3 C6 111.1(7) . . ?
C4 C3 C6 110.7(7) . . ?
O2 C4 C8 110.1(5) . . ?
O2 C4 C3 102.9(4) . . ?
C8 C4 C3 119.0(7) . . ?
O2 C4 C7 104.2(5) . . ?
C8 C4 C7 108.1(6) . . ?
C3 C4 C7 111.4(5) . . ?
C16 C11 C12 120.7(4) . . ?
C16 C11 C2 121.4(4) . . ?
C12 C11 C2 117.8(4) . . ?
C13 C12 C11 116.4(4) . . ?
C13 C12 Zr 133.9(4) . . ?
C11 C12 Zr 109.6(3) . . ?
C12 C13 C14 122.7(5) . . ?
C15 C14 C13 119.5(4) . . ?
C16 C15 C14 119.7(5) . . ?
C15 C16 C11 120.9(5) . . ?
C26 C21 C22 118.0(6) . . ?
C26 C21 C2 119.9(5) . . ?
C22 C21 C2 122.0(5) . . ?
C21 C22 C23 121.0(9) . . ?
C24 C23 C22 121.6(11) . . ?
C23 C24 C25 118.5(8) . . ?
C24 C25 C26 120.5(11) . . ?
C21 C26 C25 120.3(10) . . ?
C34 C30 C31 107.8(4) . . ?
C34 C30 Zr 73.8(3) . . ?
C31 C30 Zr 73.6(3) . . ?
C32 C31 C30 107.9(4) . . ?
C32 C31 Zr 72.8(3) . . ?
C30 C31 Zr 73.6(3) . . ?
C31 C32 C33 108.5(5) . . ?
C31 C32 Zr 75.1(3) . . ?
C33 C32 Zr 73.6(3) . . ?
C32 C33 C34 107.9(4) . . ?
C32 C33 Zr 73.6(3) . . ?
C34 C33 Zr 74.7(3) . . ?
C30 C34 C33 107.9(4) . . ?
C30 C34 Zr 74.0(3) . . ?
C33 C34 Zr 72.7(3) . . ?
C36 C35 C39 108.0(5) . . ?
C36 C35 Zr 74.5(3) . . ?
C39 C35 Zr 73.5(3) . . ?
C35 C36 C37 108.2(5) . . ?
C35 C36 Zr 73.6(3) . . ?
C37 C36 Zr 73.1(3) . . ?
C36 C37 C38 108.3(6) . . ?
C36 C37 Zr 74.8(3) . . ?
C38 C37 Zr 73.7(3) . . ?
C39 C38 C37 107.3(5) . . ?
C39 C38 Zr 74.0(3) . . ?
C37 C38 Zr 73.6(3) . . ?
C38 C39 C35 108.2(5) . . ?
C38 C39 Zr 73.8(3) . . ?
C35 C39 Zr 73.9(3) . . ?
O1 B1 O2 112.6(4) . . ?
O1 B1 C1 122.6(4) . . ?
O2 B1 C1 124.7(4) . . ?

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
C12 Zr C1 C2 4.1(3) . . . . ?
C37 Zr C1 C2 137.8(3) . . . . ?
C33 Zr C1 C2 -102.6(4) . . . . ?
C32 Zr C1 C2 -133.1(3) . . . . ?
C38 Zr C1 C2 114.4(4) . . . . ?
C39 Zr C1 C2 79.8(4) . . . . ?
C35 Zr C1 C2 88.5(3) . . . . ?
C36 Zr C1 C2 120.2(4) . . . . ?
C34 Zr C1 C2 -74.8(3) . . . . ?
C30 Zr C1 C2 -88.4(3) . . . . ?
C31 Zr C1 C2 -121.5(3) . . . . ?
C12 Zr C1 B1 -176.3(4) . . . . ?
C37 Zr C1 B1 -42.6(4) . . . . ?
C33 Zr C1 B1 77.0(5) . . . . ?
C32 Zr C1 B1 46.5(4) . . . . ?
C38 Zr C1 B1 -66.0(5) . . . . ?
C39 Zr C1 B1 -100.6(4) . . . . ?
C35 Zr C1 B1 -91.9(4) . . . . ?
C36 Zr C1 B1 -60.2(4) . . . . ?
C34 Zr C1 B1 104.8(4) . . . . ?
C30 Zr C1 B1 91.2(4) . . . . ?
C31 Zr C1 B1 58.1(4) . . . . ?
B1 C1 C2 C11 174.4(4) . . . . ?
Zr C1 C2 C11 -6.0(5) . . . . ?
B1 C1 C2 C21 -8.7(7) . . . . ?
Zr C1 C2 C21 171.0(3) . . . . ?
B1 O1 C3 C5 -145.8(6) . . . . ?
B1 O1 C3 C4 -20.2(6) . . . . ?
B1 O1 C3 C6 95.2(6) . . . . ?
B1 O2 C4 C8 -151.5(6) . . . . ?
B1 O2 C4 C3 -23.6(6) . . . . ?
B1 O2 C4 C7 92.7(5) . . . . ?
O1 C3 C4 O2 26.5(6) . . . . ?
C5 C3 C4 O2 147.7(6) . . . . ?
C6 C3 C4 O2 -83.8(6) . . . . ?
O1 C3 C4 C8 148.6(6) . . . . ?
C5 C3 C4 C8 -90.2(8) . . . . ?
C6 C3 C4 C8 38.3(8) . . . . ?
O1 C3 C4 C7 -84.6(6) . . . . ?
C5 C3 C4 C7 36.5(8) . . . . ?
C6 C3 C4 C7 165.1(6) . . . . ?
C1 C2 C11 C16 -171.2(4) . . . . ?
C21 C2 C11 C16 11.8(6) . . . . ?
C1 C2 C11 C12 4.6(7) . . . . ?
C21 C2 C11 C12 -172.4(4) . . . . ?
C16 C11 C12 C13 -1.4(7) . . . . ?
C2 C11 C12 C13 -177.2(4) . . . . ?
C16 C11 C12 Zr 175.5(3) . . . . ?
C2 C11 C12 Zr -0.3(5) . . . . ?
C1 Zr C12 C13 174.2(5) . . . . ?
C37 Zr C12 C13 68.4(5) . . . . ?
C33 Zr C12 C13 -53.4(5) . . . . ?
C32 Zr C12 C13 -74.2(5) . . . . ?
C38 Zr C12 C13 39.7(5) . . . . ?
C39 Zr C12 C13 53.7(5) . . . . ?
C35 Zr C12 C13 86.4(5) . . . . ?
C36 Zr C12 C13 98.3(5) . . . . ?
C34 Zr C12 C13 -73.6(5) . . . . ?
C30 Zr C12 C13 -105.0(5) . . . . ?
C31 Zr C12 C13 -112.2(5) . . . . ?
C1 Zr C12 C11 -2.0(3) . . . . ?
C37 Zr C12 C11 -107.8(4) . . . . ?
C33 Zr C12 C11 130.4(3) . . . . ?
C32 Zr C12 C11 109.6(3) . . . . ?
C38 Zr C12 C11 -136.4(3) . . . . ?
C39 Zr C12 C11 -122.4(3) . . . . ?
C35 Zr C12 C11 -89.7(3) . . . . ?
C36 Zr C12 C11 -77.8(3) . . . . ?
C34 Zr C12 C11 110.3(3) . . . . ?
C30 Zr C12 C11 78.9(3) . . . . ?
C31 Zr C12 C11 71.7(3) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
Zr C12 C13 C14 -174.6(4) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C15 C16 C11 -0.6(8) . . . . ?
C12 C11 C16 C15 1.1(7) . . . . ?
C2 C11 C16 C15 176.7(5) . . . . ?
C1 C2 C21 C26 -94.3(6) . . . . ?
C11 C2 C21 C26 82.8(6) . . . . ?
C1 C2 C21 C22 81.6(7) . . . . ?
C11 C2 C21 C22 -101.2(6) . . . . ?
C26 C21 C22 C23 2.3(11) . . . . ?
C2 C21 C22 C23 -173.8(7) . . . . ?
C21 C22 C23 C24 0.1(14) . . . . ?
C22 C23 C24 C25 -2.7(16) . . . . ?
C23 C24 C25 C26 2.9(16) . . . . ?
C22 C21 C26 C25 -2.0(11) . . . . ?
C2 C21 C26 C25 174.2(6) . . . . ?
C24 C25 C26 C21 -0.6(14) . . . . ?
C1 Zr C30 C34 155.5(3) . . . . ?
C12 Zr C30 C34 76.6(3) . . . . ?
C37 Zr C30 C34 -96.8(4) . . . . ?
C33 Zr C30 C34 -37.2(3) . . . . ?
C32 Zr C30 C34 -78.1(3) . . . . ?
C38 Zr C30 C34 -49.0(4) . . . . ?
C39 Zr C30 C34 4.0(6) . . . . ?
C35 Zr C30 C34 141.2(8) . . . . ?
C36 Zr C30 C34 -144.7(4) . . . . ?
C31 Zr C30 C34 -114.6(4) . . . . ?
C1 Zr C30 C31 -89.9(3) . . . . ?
C12 Zr C30 C31 -168.8(3) . . . . ?
C37 Zr C30 C31 17.8(4) . . . . ?
C33 Zr C30 C31 77.4(3) . . . . ?
C32 Zr C30 C31 36.5(3) . . . . ?
C38 Zr C30 C31 65.6(4) . . . . ?
C39 Zr C30 C31 118.6(5) . . . . ?
C35 Zr C30 C31 -104.2(9) . . . . ?
C36 Zr C30 C31 -30.1(5) . . . . ?
C34 Zr C30 C31 114.6(4) . . . . ?
C34 C30 C31 C32 1.2(5) . . . . ?
Zr C30 C31 C32 -65.3(3) . . . . ?
C34 C30 C31 Zr 66.4(3) . . . . ?
C1 Zr C31 C32 -159.5(3) . . . . ?
C12 Zr C31 C32 128.6(3) . . . . ?
C37 Zr C31 C32 -51.8(3) . . . . ?
C33 Zr C31 C32 37.5(3) . . . . ?
C38 Zr C31 C32 -21.4(4) . . . . ?
C39 Zr C31 C32 -21.3(5) . . . . ?
C35 Zr C31 C32 -88.4(4) . . . . ?
C36 Zr C31 C32 -82.7(3) . . . . ?
C34 Zr C31 C32 78.3(3) . . . . ?
C30 Zr C31 C32 115.2(4) . . . . ?
C1 Zr C31 C30 85.3(3) . . . . ?
C12 Zr C31 C30 13.4(3) . . . . ?
C37 Zr C31 C30 -167.0(3) . . . . ?
C33 Zr C31 C30 -77.7(3) . . . . ?
C32 Zr C31 C30 -115.2(4) . . . . ?
C38 Zr C31 C30 -136.6(3) . . . . ?
C39 Zr C31 C30 -136.5(4) . . . . ?
C35 Zr C31 C30 156.4(3) . . . . ?
C36 Zr C31 C30 162.1(3) . . . . ?
C34 Zr C31 C30 -36.9(3) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
Zr C31 C32 C33 -66.6(3) . . . . ?
C30 C31 C32 Zr 65.8(3) . . . . ?
C1 Zr C32 C31 22.1(3) . . . . ?
C12 Zr C32 C31 -76.7(4) . . . . ?
C37 Zr C32 C31 129.2(3) . . . . ?
C33 Zr C32 C31 -114.9(4) . . . . ?
C38 Zr C32 C31 161.3(3) . . . . ?
C39 Zr C32 C31 168.3(3) . . . . ?
C35 Zr C32 C31 131.3(3) . . . . ?
C36 Zr C32 C31 110.6(3) . . . . ?
C34 Zr C32 C31 -77.5(3) . . . . ?
C30 Zr C32 C31 -37.4(3) . . . . ?
C1 Zr C32 C33 136.9(3) . . . . ?
C12 Zr C32 C33 38.2(4) . . . . ?
C37 Zr C32 C33 -115.9(3) . . . . ?
C38 Zr C32 C33 -83.8(3) . . . . ?
C39 Zr C32 C33 -76.8(3) . . . . ?
C35 Zr C32 C33 -113.8(3) . . . . ?
C36 Zr C32 C33 -134.6(3) . . . . ?
C34 Zr C32 C33 37.4(3) . . . . ?
C30 Zr C32 C33 77.5(3) . . . . ?
C31 Zr C32 C33 114.9(4) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
Zr C32 C33 C34 -67.4(3) . . . . ?
C31 C32 C33 Zr 67.6(3) . . . . ?
C1 Zr C33 C32 -60.2(4) . . . . ?
C12 Zr C33 C32 -153.7(3) . . . . ?
C37 Zr C33 C32 63.8(3) . . . . ?
C38 Zr C33 C32 94.6(3) . . . . ?
C39 Zr C33 C32 117.6(3) . . . . ?
C35 Zr C33 C32 102.9(4) . . . . ?
C36 Zr C33 C32 60.1(4) . . . . ?
C34 Zr C33 C32 -114.4(4) . . . . ?
C30 Zr C33 C32 -77.7(3) . . . . ?
C31 Zr C33 C32 -36.7(3) . . . . ?
C1 Zr C33 C34 54.1(4) . . . . ?
C12 Zr C33 C34 -39.3(3) . . . . ?
C37 Zr C33 C34 178.2(3) . . . . ?
C32 Zr C33 C34 114.4(4) . . . . ?
C38 Zr C33 C34 -151.1(3) . . . . ?
C39 Zr C33 C34 -128.1(3) . . . . ?
C35 Zr C33 C34 -142.7(3) . . . . ?
C36 Zr C33 C34 174.5(3) . . . . ?
C30 Zr C33 C34 36.7(3) . . . . ?
C31 Zr C33 C34 77.7(3) . . . . ?
C31 C30 C34 C33 -1.0(5) . . . . ?
Zr C30 C34 C33 65.3(3) . . . . ?
C31 C30 C34 Zr -66.3(3) . . . . ?
C32 C33 C34 C30 0.5(5) . . . . ?
Zr C33 C34 C30 -66.2(3) . . . . ?
C32 C33 C34 Zr 66.7(3) . . . . ?
C1 Zr C34 C30 -25.9(3) . . . . ?
C12 Zr C34 C30 -101.8(3) . . . . ?
C37 Zr C34 C30 112.8(3) . . . . ?
C33 Zr C34 C30 115.1(4) . . . . ?
C32 Zr C34 C30 77.6(3) . . . . ?
C38 Zr C34 C30 147.0(3) . . . . ?
C39 Zr C34 C30 -178.1(3) . . . . ?
C35 Zr C34 C30 -160.0(4) . . . . ?
C36 Zr C34 C30 101.8(6) . . . . ?
C31 Zr C34 C30 37.6(3) . . . . ?
C1 Zr C34 C33 -141.1(3) . . . . ?
C12 Zr C34 C33 143.0(3) . . . . ?
C37 Zr C34 C33 -2.3(4) . . . . ?
C32 Zr C34 C33 -37.5(3) . . . . ?
C38 Zr C34 C33 31.9(4) . . . . ?
C39 Zr C34 C33 66.7(4) . . . . ?
C35 Zr C34 C33 84.8(5) . . . . ?
C36 Zr C34 C33 -13.3(7) . . . . ?
C30 Zr C34 C33 -115.1(4) . . . . ?
C31 Zr C34 C33 -77.5(3) . . . . ?
C1 Zr C35 C36 79.7(4) . . . . ?
C12 Zr C35 C36 159.2(4) . . . . ?
C37 Zr C35 C36 -36.8(4) . . . . ?
C33 Zr C35 C36 -88.1(4) . . . . ?
C32 Zr C35 C36 -39.4(5) . . . . ?
C38 Zr C35 C36 -77.8(4) . . . . ?
C39 Zr C35 C36 -114.7(5) . . . . ?
C34 Zr C35 C36 -142.7(5) . . . . ?
C30 Zr C35 C36 93.9(9) . . . . ?
C31 Zr C35 C36 9.7(6) . . . . ?
C1 Zr C35 C39 -165.6(4) . . . . ?
C12 Zr C35 C39 -86.2(4) . . . . ?
C37 Zr C35 C39 77.9(4) . . . . ?
C33 Zr C35 C39 26.6(5) . . . . ?
C32 Zr C35 C39 75.3(4) . . . . ?
C38 Zr C35 C39 36.9(3) . . . . ?
C36 Zr C35 C39 114.7(5) . . . . ?
C34 Zr C35 C39 -28.0(7) . . . . ?
C30 Zr C35 C39 -151.5(7) . . . . ?
C31 Zr C35 C39 124.4(4) . . . . ?
C39 C35 C36 C37 -1.0(6) . . . . ?
Zr C35 C36 C37 65.4(4) . . . . ?
C39 C35 C36 Zr -66.4(4) . . . . ?
C1 Zr C36 C35 -97.0(4) . . . . ?
C12 Zr C36 C35 -22.7(4) . . . . ?
C37 Zr C36 C35 115.4(5) . . . . ?
C33 Zr C36 C35 122.3(4) . . . . ?
C32 Zr C36 C35 152.0(3) . . . . ?
C38 Zr C36 C35 77.9(4) . . . . ?
C39 Zr C36 C35 37.5(3) . . . . ?
C34 Zr C36 C35 131.5(6) . . . . ?
C30 Zr C36 C35 -156.7(3) . . . . ?
C31 Zr C36 C35 -174.3(3) . . . . ?
C1 Zr C36 C37 147.6(4) . . . . ?
C12 Zr C36 C37 -138.2(4) . . . . ?
C33 Zr C36 C37 6.9(5) . . . . ?
C32 Zr C36 C37 36.5(4) . . . . ?
C38 Zr C36 C37 -37.5(4) . . . . ?
C39 Zr C36 C37 -77.9(4) . . . . ?
C35 Zr C36 C37 -115.4(5) . . . . ?
C34 Zr C36 C37 16.1(8) . . . . ?
C30 Zr C36 C37 87.9(5) . . . . ?
C31 Zr C36 C37 70.3(4) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
Zr C36 C37 C38 66.7(4) . . . . ?
C35 C36 C37 Zr -65.7(4) . . . . ?
C1 Zr C37 C36 -34.1(4) . . . . ?
C12 Zr C37 C36 59.2(5) . . . . ?
C33 Zr C37 C36 -174.6(4) . . . . ?
C32 Zr C37 C36 -145.3(4) . . . . ?
C38 Zr C37 C36 114.7(5) . . . . ?
C39 Zr C37 C36 77.4(4) . . . . ?
C35 Zr C37 C36 36.6(3) . . . . ?
C34 Zr C37 C36 -173.3(3) . . . . ?
C30 Zr C37 C36 -130.1(4) . . . . ?
C31 Zr C37 C36 -120.3(4) . . . . ?
C1 Zr C37 C38 -148.8(3) . . . . ?
C12 Zr C37 C38 -55.5(5) . . . . ?
C33 Zr C37 C38 70.7(4) . . . . ?
C32 Zr C37 C38 100.1(4) . . . . ?
C39 Zr C37 C38 -37.3(3) . . . . ?
C35 Zr C37 C38 -78.1(4) . . . . ?
C36 Zr C37 C38 -114.7(5) . . . . ?
C34 Zr C37 C38 72.0(4) . . . . ?
C30 Zr C37 C38 115.2(4) . . . . ?
C31 Zr C37 C38 125.0(4) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
Zr C37 C38 C39 66.9(4) . . . . ?
C36 C37 C38 Zr -67.4(4) . . . . ?
C1 Zr C38 C39 -70.0(4) . . . . ?
C12 Zr C38 C39 26.8(4) . . . . ?
C37 Zr C38 C39 -114.0(5) . . . . ?
C33 Zr C38 C39 136.0(4) . . . . ?
C32 Zr C38 C39 168.7(3) . . . . ?
C35 Zr C38 C39 -37.2(3) . . . . ?
C36 Zr C38 C39 -77.1(4) . . . . ?
C34 Zr C38 C39 119.4(3) . . . . ?
C30 Zr C38 C39 145.5(3) . . . . ?
C31 Zr C38 C39 179.9(3) . . . . ?
C1 Zr C38 C37 44.0(5) . . . . ?
C12 Zr C38 C37 140.8(4) . . . . ?
C33 Zr C38 C37 -110.0(4) . . . . ?
C32 Zr C38 C37 -77.3(4) . . . . ?
C39 Zr C38 C37 114.0(5) . . . . ?
C35 Zr C38 C37 76.8(4) . . . . ?
C36 Zr C38 C37 36.9(4) . . . . ?
C34 Zr C38 C37 -126.5(4) . . . . ?
C30 Zr C38 C37 -100.4(4) . . . . ?
C31 Zr C38 C37 -66.1(4) . . . . ?
C37 C38 C39 C35 -0.1(6) . . . . ?
Zr C38 C39 C35 66.5(4) . . . . ?
C37 C38 C39 Zr -66.6(4) . . . . ?
C36 C35 C39 C38 0.7(6) . . . . ?
Zr C35 C39 C38 -66.4(4) . . . . ?
C36 C35 C39 Zr 67.1(4) . . . . ?
C1 Zr C39 C38 131.3(3) . . . . ?
C12 Zr C39 C38 -155.1(4) . . . . ?
C37 Zr C39 C38 37.9(3) . . . . ?
C33 Zr C39 C38 -46.9(4) . . . . ?
C32 Zr C39 C38 -13.1(4) . . . . ?
C35 Zr C39 C38 115.0(5) . . . . ?
C36 Zr C39 C38 78.2(4) . . . . ?
C34 Zr C39 C38 -78.4(4) . . . . ?
C30 Zr C39 C38 -81.0(6) . . . . ?
C31 Zr C39 C38 -0.3(6) . . . . ?
C1 Zr C39 C35 16.3(4) . . . . ?
C12 Zr C39 C35 89.9(4) . . . . ?
C37 Zr C39 C35 -77.1(4) . . . . ?
C33 Zr C39 C35 -161.9(4) . . . . ?
C32 Zr C39 C35 -128.1(4) . . . . ?
C38 Zr C39 C35 -115.0(5) . . . . ?
C36 Zr C39 C35 -36.8(4) . . . . ?
C34 Zr C39 C35 166.6(3) . . . . ?
C30 Zr C39 C35 164.0(4) . . . . ?
C31 Zr C39 C35 -115.3(4) . . . . ?
C3 O1 B1 O2 6.1(6) . . . . ?
C3 O1 B1 C1 -170.8(5) . . . . ?
C4 O2 B1 O1 12.0(6) . . . . ?
C4 O2 B1 C1 -171.2(5) . . . . ?
C2 C1 B1 O1 -78.9(6) . . . . ?
Zr C1 B1 O1 101.6(5) . . . . ?
C2 C1 B1 O2 104.7(6) . . . . ?
Zr C1 B1 O2 -74.9(6) . . . . ?

_refine_diff_density_max         1.621
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3



_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic'
_database_code_depnum_ccdc_archive 'CCDC 1019615'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_riv13h1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 B O2 Te'
_chemical_formula_sum            'C20 H21 B O2 Te'
_chemical_formula_weight         431.78

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.2167(8)
_cell_length_b                   20.788(2)
_cell_length_c                   22.069(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3769.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.81

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.586
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_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            33186
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4681
_reflns_number_gt                4314
_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-2014 (Sheldrick, 2014)'
_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)+(0.0452P)²+7.7718P] 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         4681
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Te Te -0.17300(2) 0.17405(2) 0.29425(2) 0.03465(8) Uani 1 1 d . . . . .
O1 O 0.1034(3) 0.07534(10) 0.33995(12) 0.0505(6) Uani 1 1 d . . . . .
O2 O 0.2503(3) 0.12992(9) 0.41002(9) 0.0382(5) Uani 1 1 d . . . . .
C1 C 0.0259(3) 0.19198(13) 0.35082(11) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.0323(3) 0.25473(12) 0.36891(10) 0.0238(4) Uani 1 1 d . . . . .
C3 C -0.0942(3) 0.29819(12) 0.34665(11) 0.0251(5) Uani 1 1 d . . . . .
C4 C -0.2118(3) 0.27142(14) 0.30758(11) 0.0291(5) Uani 1 1 d . . . . .
C5 C -0.3311(3) 0.30944(17) 0.28037(14) 0.0357(6) Uani 1 1 d . . . . .
H5 H -0.4088 0.2908 0.2538 0.043 Uiso 1 1 calc R U . . .
C6 C -0.3346(4) 0.37450(18) 0.29255(14) 0.0403(7) Uani 1 1 d . . . . .
H6 H -0.4148 0.4008 0.2740 0.048 Uiso 1 1 calc R U . . .
C7 C -0.2215(4) 0.40194(15) 0.33191(15) 0.0395(6) Uani 1 1 d . . . . .
H7 H -0.2264 0.4467 0.3404 0.047 Uiso 1 1 calc R U . . .
C8 C -0.1018(3) 0.36446(13) 0.35884(13) 0.0316(5) Uani 1 1 d . . . . .
H8 H -0.0251 0.3836 0.3855 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2255(6) 0.02975(15) 0.36124(18) 0.0544(10) Uani 1 1 d . . . . .
C12 C 0.2967(4) 0.06297(14) 0.41724(15) 0.0362(6) Uani 1 1 d . . . . .
C13 C 0.3548(8) 0.0270(3) 0.3093(2) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.4417 -0.0030 0.3205 0.109 Uiso 1 1 calc R U . . .
H13B H 0.3028 0.0124 0.2718 0.109 Uiso 1 1 calc R U . . .
H13C H 0.4011 0.0700 0.3031 0.109 Uiso 1 1 calc R U . . .
C14 C 0.1621(7) -0.0363(2) 0.3682(4) 0.110(3) Uani 1 1 d . . . . .
H14A H 0.2493 -0.0646 0.3826 0.132 Uiso 1 1 calc R U . . .
H14B H 0.0728 -0.0363 0.3977 0.132 Uiso 1 1 calc R U . . .
H14C H 0.1220 -0.0518 0.3291 0.132 Uiso 1 1 calc R U . . .
C15 C 0.4780(5) 0.0557(2) 0.4272(2) 0.0658(11) Uani 1 1 d . . . . .
H15A H 0.5048 0.0100 0.4318 0.079 Uiso 1 1 calc R U . . .
H15B H 0.5367 0.0733 0.3922 0.079 Uiso 1 1 calc R U . . .
H15C H 0.5099 0.0791 0.4639 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2110(8) 0.0413(2) 0.4759(2) 0.0836(16) Uani 1 1 d . . . . .
H16A H 0.2424 0.0698 0.5092 0.100 Uiso 1 1 calc R U . . .
H16B H 0.2431 -0.0029 0.4855 0.100 Uiso 1 1 calc R U . . .
H16C H 0.0928 0.0432 0.4702 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1668(3) 0.27947(11) 0.40757(11) 0.0237(5) Uani 1 1 d . . . . .
C22 C 0.3270(3) 0.27770(13) 0.38657(12) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.3494 0.2614 0.3472 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4537(3) 0.29946(14) 0.42260(13) 0.0342(6) Uani 1 1 d . . . . .
H23 H 0.5621 0.2985 0.4077 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4223(4) 0.32262(13) 0.48022(14) 0.0360(6) Uani 1 1 d . . . . .
H24 H 0.5094 0.3369 0.5051 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2639(4) 0.32500(14) 0.50164(13) 0.0365(6) Uani 1 1 d . . . . .
H25 H 0.2426 0.3409 0.5412 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1357(3) 0.30418(13) 0.46522(12) 0.0299(5) Uani 1 1 d . . . . .
H26 H 0.0270 0.3068 0.4797 0.036 Uiso 1 1 calc R U . . .
B1 B 0.1312(4) 0.13290(15) 0.36766(14) 0.0305(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
Te C4 2.070(3) . ?
Te C1 2.090(3) . ?
O1 B1 1.363(4) . ?
O1 C11 1.458(4) . ?
O2 B1 1.355(4) . ?
O2 C12 1.452(3) . ?
C1 C2 1.365(4) . ?
C1 B1 1.548(4) . ?
C2 C3 1.462(3) . ?
C2 C21 1.488(3) . ?
C3 C8 1.405(4) . ?
C3 C4 1.410(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.379(5) . ?
C6 C7 1.394(5) . ?
C7 C8 1.388(4) . ?
C11 C14 1.476(6) . ?
C11 C12 1.532(4) . ?
C11 C13 1.564(7) . ?
C12 C15 1.513(5) . ?
C12 C16 1.541(6) . ?
C21 C26 1.396(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.394(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
C4 Te C1 82.02(10) . . ?
B1 O1 C11 108.1(2) . . ?
B1 O2 C12 108.0(2) . . ?
C2 C1 B1 131.8(2) . . ?
C2 C1 Te 112.06(18) . . ?
B1 C1 Te 116.05(18) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 C21 121.8(2) . . ?
C3 C2 C21 120.5(2) . . ?
C8 C3 C4 118.3(2) . . ?
C8 C3 C2 125.0(2) . . ?
C4 C3 C2 116.7(2) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 Te 126.9(2) . . ?
C3 C4 Te 111.55(19) . . ?
C6 C5 C4 119.1(3) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C3 120.0(3) . . ?
O1 C11 C14 113.3(4) . . ?
O1 C11 C12 103.3(2) . . ?
C14 C11 C12 118.0(4) . . ?
O1 C11 C13 104.8(3) . . ?
C14 C11 C13 106.4(4) . . ?
C12 C11 C13 110.4(4) . . ?
O2 C12 C15 111.7(3) . . ?
O2 C12 C11 104.1(2) . . ?
C15 C12 C11 116.6(3) . . ?
O2 C12 C16 104.6(3) . . ?
C15 C12 C16 107.4(4) . . ?
C11 C12 C16 111.8(4) . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 C2 120.9(2) . . ?
C22 C21 C2 120.1(2) . . ?
C23 C22 C21 120.6(2) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 C26 120.1(3) . . ?
C25 C26 C21 120.1(3) . . ?
O2 B1 O1 113.0(3) . . ?
O2 B1 C1 127.3(2) . . ?
O1 B1 C1 119.7(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
C4 Te C1 C2 0.98(18) . . . . ?
C4 Te C1 B1 177.5(2) . . . . ?
B1 C1 C2 C3 -176.3(3) . . . . ?
Te C1 C2 C3 -0.5(3) . . . . ?
B1 C1 C2 C21 6.5(4) . . . . ?
Te C1 C2 C21 -177.68(17) . . . . ?
C1 C2 C3 C8 -177.3(2) . . . . ?
C21 C2 C3 C8 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C21 C2 C3 C4 176.6(2) . . . . ?
C8 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C5 -175.5(2) . . . . ?
C8 C3 C4 Te 178.34(18) . . . . ?
C2 C3 C4 Te 1.4(3) . . . . ?
C1 Te C4 C5 175.4(3) . . . . ?
C1 Te C4 C3 -1.30(18) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
Te C4 C5 C6 -177.1(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C4 C3 C8 C7 -1.0(4) . . . . ?
C2 C3 C8 C7 175.6(3) . . . . ?
B1 O1 C11 C14 143.9(5) . . . . ?
B1 O1 C11 C12 15.1(4) . . . . ?
B1 O1 C11 C13 -100.5(4) . . . . ?
B1 O2 C12 C15 142.5(3) . . . . ?
B1 O2 C12 C11 15.9(3) . . . . ?
B1 O2 C12 C16 -101.6(4) . . . . ?
O1 C11 C12 O2 -18.5(4) . . . . ?
C14 C11 C12 O2 -144.3(4) . . . . ?
C13 C11 C12 O2 93.0(3) . . . . ?
O1 C11 C12 C15 -142.1(3) . . . . ?
C14 C11 C12 C15 92.1(5) . . . . ?
C13 C11 C12 C15 -30.5(4) . . . . ?
O1 C11 C12 C16 93.8(4) . . . . ?
C14 C11 C12 C16 -32.0(5) . . . . ?
C13 C11 C12 C16 -154.6(3) . . . . ?
C1 C2 C21 C26 -117.8(3) . . . . ?
C3 C2 C21 C26 65.1(3) . . . . ?
C1 C2 C21 C22 61.6(3) . . . . ?
C3 C2 C21 C22 -115.5(3) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C2 C21 C22 C23 -178.8(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 1.5(4) . . . . ?
C22 C21 C26 C25 -1.8(4) . . . . ?
C2 C21 C26 C25 177.7(2) . . . . ?
C12 O2 B1 O1 -6.9(4) . . . . ?
C12 O2 B1 C1 170.7(3) . . . . ?
C11 O1 B1 O2 -5.8(4) . . . . ?
C11 O1 B1 C1 176.4(3) . . . . ?
C2 C1 B1 O2 6.2(5) . . . . ?
Te C1 B1 O2 -169.5(2) . . . . ?
C2 C1 B1 O1 -176.4(3) . . . . ?
Te C1 B1 O1 7.9(4) . . . . ?

_refine_diff_density_max         1.730
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 1019616'
#######################################################################
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_riv13j6

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 2,3-diphenyl-1-benzotellurophene 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Te'
_chemical_formula_sum            'C20 H14 Te'
_chemical_formula_weight         381.91

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      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                   5.7439(4)
_cell_length_b                   11.1587(7)
_cell_length_c                   12.0325(8)
_cell_angle_alpha                80.1921(7)
_cell_angle_beta                 87.5978(7)
_cell_angle_gamma                79.9810(6)
_cell_volume                     748.30(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.829
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.977
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2814
_exptl_absorpt_correction_T_max  0.7917
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_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            6591
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0076
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3553
_reflns_number_gt                3513
_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-2013 (Sheldrick, 2013)'
_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)+(0.0194P)²+0.3735P] 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         3553
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Te Te 0.00748(2) 0.35651(2) 0.44104(2) 0.02059(4) Uani 1 1 d . . . . .
C1 C 0.0925(2) 0.26175(12) 0.30443(12) 0.0177(2) Uani 1 1 d . . . . .
C2 C -0.0612(2) 0.30548(12) 0.21789(12) 0.0172(2) Uani 1 1 d . . . . .
C3 C -0.2512(2) 0.40711(12) 0.23240(12) 0.0173(2) Uani 1 1 d . . . . .
C4 C -0.2607(2) 0.45444(13) 0.33419(12) 0.0190(3) Uani 1 1 d . . . . .
C5 C -0.4373(3) 0.55140(13) 0.35469(13) 0.0220(3) Uani 1 1 d . . . . .
H5 H -0.4392 0.5839 0.4228 0.026 Uiso 1 1 calc R U . . .
C6 C -0.6101(3) 0.59985(13) 0.27435(13) 0.0240(3) Uani 1 1 d . . . . .
H6 H -0.7326 0.6648 0.2882 0.029 Uiso 1 1 calc R U . . .
C7 C -0.6049(3) 0.55358(14) 0.17321(13) 0.0237(3) Uani 1 1 d . . . . .
H7 H -0.7245 0.5867 0.1189 0.028 Uiso 1 1 calc R U . . .
C8 C -0.4258(3) 0.45958(13) 0.15201(12) 0.0206(3) Uani 1 1 d . . . . .
H8 H -0.4211 0.4303 0.0822 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2905(2) 0.15675(13) 0.31594(12) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.4938(2) 0.16039(14) 0.37504(12) 0.0213(3) Uani 1 1 d . . . . .
H12 H 0.5059 0.2323 0.4054 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6776(3) 0.06046(16) 0.38988(13) 0.0265(3) Uani 1 1 d . . . . .
H13 H 0.8143 0.0646 0.4299 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6626(3) -0.04489(15) 0.34667(14) 0.0289(3) Uani 1 1 d . . . . .
H14 H 0.7887 -0.1131 0.3568 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4622(3) -0.05087(15) 0.28828(14) 0.0286(3) Uani 1 1 d . . . . .
H15 H 0.4514 -0.1234 0.2587 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2771(3) 0.04908(14) 0.27291(13) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.1407 0.0442 0.2330 0.028 Uiso 1 1 calc R U . . .
C21 C -0.0422(2) 0.25629(12) 0.10941(12) 0.0175(2) Uani 1 1 d . . . . .
C22 C 0.1374(3) 0.28125(15) 0.03167(13) 0.0242(3) Uani 1 1 d . . . . .
H22 H 0.2481 0.3298 0.0479 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1555(3) 0.23555(16) -0.06937(14) 0.0283(3) Uani 1 1 d . . . . .
H23 H 0.2779 0.2533 -0.1219 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0043(3) 0.16415(14) -0.09373(13) 0.0260(3) Uani 1 1 d . . . . .
H24 H 0.0105 0.1316 -0.1621 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1861(3) 0.14037(14) -0.01804(13) 0.0235(3) Uani 1 1 d . . . . .
H25 H -0.2973 0.0926 -0.0352 0.028 Uiso 1 1 calc R U . . .
C26 C -0.2057(3) 0.18648(13) 0.08308(12) 0.0201(3) Uani 1 1 d . . . . .
H26 H -0.3310 0.1704 0.1345 0.024 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
Te C4 2.0789(14) . ?
Te C1 2.0985(14) . ?
C1 C2 1.3623(19) . ?
C1 C11 1.4765(18) . ?
C2 C3 1.4590(18) . ?
C2 C21 1.4928(19) . ?
C3 C8 1.4030(19) . ?
C3 C4 1.4095(19) . ?
C4 C5 1.3958(19) . ?
C5 C6 1.388(2) . ?
C6 C7 1.398(2) . ?
C7 C8 1.385(2) . ?
C11 C16 1.402(2) . ?
C11 C12 1.4023(19) . ?
C12 C13 1.389(2) . ?
C13 C14 1.381(3) . ?
C14 C15 1.390(2) . ?
C15 C16 1.394(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.3976(19) . ?
C22 C23 1.390(2) . ?
C23 C24 1.386(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.393(2) . ?

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 Te C1 82.27(5) . . ?
C2 C1 C11 129.49(13) . . ?
C2 C1 Te 111.74(10) . . ?
C11 C1 Te 118.65(10) . . ?
C1 C2 C3 117.67(12) . . ?
C1 C2 C21 123.45(12) . . ?
C3 C2 C21 118.87(12) . . ?
C8 C3 C4 118.14(13) . . ?
C8 C3 C2 124.12(13) . . ?
C4 C3 C2 117.74(12) . . ?
C5 C4 C3 121.25(13) . . ?
C5 C4 Te 128.15(11) . . ?
C3 C4 Te 110.56(10) . . ?
C6 C5 C4 119.23(14) . . ?
C5 C6 C7 120.40(13) . . ?
C8 C7 C6 120.13(14) . . ?
C7 C8 C3 120.81(14) . . ?
C16 C11 C12 118.19(13) . . ?
C16 C11 C1 121.32(13) . . ?
C12 C11 C1 120.43(13) . . ?
C13 C12 C11 120.96(14) . . ?
C14 C13 C12 120.27(15) . . ?
C13 C14 C15 119.79(14) . . ?
C14 C15 C16 120.28(15) . . ?
C15 C16 C11 120.50(14) . . ?
C22 C21 C26 118.91(13) . . ?
C22 C21 C2 120.35(13) . . ?
C26 C21 C2 120.73(12) . . ?
C23 C22 C21 120.45(14) . . ?
C24 C23 C22 120.26(14) . . ?
C23 C24 C25 119.87(14) . . ?
C24 C25 C26 120.09(14) . . ?
C25 C26 C21 120.40(13) . . ?

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 Te C1 C2 -1.05(10) . . . . ?
C4 Te C1 C11 -177.37(11) . . . . ?
C11 C1 C2 C3 176.20(13) . . . . ?
Te C1 C2 C3 0.39(16) . . . . ?
C11 C1 C2 C21 -4.9(2) . . . . ?
Te C1 C2 C21 179.33(10) . . . . ?
C1 C2 C3 C8 -178.35(13) . . . . ?
C21 C2 C3 C8 2.7(2) . . . . ?
C1 C2 C3 C4 0.97(19) . . . . ?
C21 C2 C3 C4 -178.02(12) . . . . ?
C8 C3 C4 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 -179.85(13) . . . . ?
C8 C3 C4 Te 177.57(10) . . . . ?
C2 C3 C4 Te -1.79(16) . . . . ?
C1 Te C4 C5 179.40(14) . . . . ?
C1 Te C4 C3 1.51(10) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
Te C4 C5 C6 -176.02(11) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C7 C8 C3 1.8(2) . . . . ?
C4 C3 C8 C7 -1.2(2) . . . . ?
C2 C3 C8 C7 178.08(14) . . . . ?
C2 C1 C11 C16 -35.7(2) . . . . ?
Te C1 C11 C16 139.90(12) . . . . ?
C2 C1 C11 C12 147.21(15) . . . . ?
Te C1 C11 C12 -37.23(17) . . . . ?
C16 C11 C12 C13 0.5(2) . . . . ?
C1 C11 C12 C13 177.69(13) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C1 C11 C16 C15 -177.58(14) . . . . ?
C1 C2 C21 C22 -71.99(19) . . . . ?
C3 C2 C21 C22 106.93(16) . . . . ?
C1 C2 C21 C26 109.12(16) . . . . ?
C3 C2 C21 C26 -71.95(18) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C2 C21 C22 C23 179.99(14) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C25 1.4(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C24 C25 C26 C21 -0.4(2) . . . . ?
C22 C21 C26 C25 1.4(2) . . . . ?
C2 C21 C26 C25 -179.66(13) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1019617'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_riv13g1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 B2 O4 Te'
_chemical_formula_sum            'C28 H34 B2 O4 Te'
_chemical_formula_weight         583.77

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      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                   10.6313(6)
_cell_length_b                   21.4729(12)
_cell_length_c                   13.1595(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.0417(6)
_cell_angle_gamma                90
_cell_volume                     2764.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.71

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_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            24418
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6356
_reflns_number_gt                5130
_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 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0383P)²+2.8177P] 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         6356
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Te Te 0.08191(2) 0.08708(2) 0.30348(2) 0.03192(7) Uani 1 1 d . . . . .
O1 O -0.0926(2) -0.01261(12) 0.1214(2) 0.0456(6) Uani 1 1 d . . . . .
O2 O -0.2896(2) -0.02530(13) 0.1464(2) 0.0491(7) Uani 1 1 d . . . . .
O3A O 0.2107(3) 0.22453(13) 0.4475(2) 0.0391(7) Uani 0.8 1 d . . P A 1
O4A O 0.2340(3) 0.17941(12) 0.6104(2) 0.0338(6) Uani 0.8 1 d . . P A 1
O3B O 0.1398(10) 0.2429(5) 0.5011(8) 0.029(2) Uiso 0.2 1 d . . P A 2
O4B O 0.2922(13) 0.1647(6) 0.5716(10) 0.039(3) Uiso 0.2 1 d . . P A 2
C1 C -0.1034(3) 0.04693(12) 0.2826(2) 0.0260(6) Uani 1 1 d . . . . .
C2 C -0.1493(3) 0.06886(13) 0.3596(2) 0.0262(6) Uani 1 1 d . . . . .
C3 C -0.0637(3) 0.11411(13) 0.4399(2) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.0554(3) 0.13200(13) 0.4320(2) 0.0269(6) Uani 1 1 d . . . . .
C11 C -0.1847(4) -0.04715(18) 0.0247(3) 0.0474(9) Uani 1 1 d . . . . .
C12 C -0.2854(4) -0.07412(18) 0.0684(3) 0.0507(10) Uani 1 1 d . . . . .
C13 C -0.2551(6) 0.0000(2) -0.0680(3) 0.0849(18) Uani 1 1 d . . . . .
H13A H -0.1879 0.0172 -0.0944 0.102 Uiso 1 1 calc R U . . .
H13B H -0.2943 0.0338 -0.0397 0.102 Uiso 1 1 calc R U . . .
H13C H -0.3280 -0.0209 -0.1291 0.102 Uiso 1 1 calc R U . . .
C14 C -0.1040(5) -0.09378(19) -0.0085(4) 0.0607(11) Uani 1 1 d . . . . .
H14A H -0.0426 -0.0721 -0.0362 0.073 Uiso 1 1 calc R U . . .
H14B H -0.1663 -0.1206 -0.0668 0.073 Uiso 1 1 calc R U . . .
H14C H -0.0500 -0.1193 0.0555 0.073 Uiso 1 1 calc R U . . .
C15 C -0.4317(4) -0.0855(2) -0.0132(4) 0.0644(12) Uani 1 1 d . . . . .
H15A H -0.4843 -0.1046 0.0253 0.077 Uiso 1 1 calc R U . . .
H15B H -0.4310 -0.1134 -0.0720 0.077 Uiso 1 1 calc R U . . .
H15C H -0.4738 -0.0457 -0.0456 0.077 Uiso 1 1 calc R U . . .
C16 C -0.2237(5) -0.13415(18) 0.1376(4) 0.0643(12) Uani 1 1 d . . . . .
H16A H -0.2893 -0.1515 0.1655 0.077 Uiso 1 1 calc R U . . .
H16B H -0.1388 -0.1235 0.2000 0.077 Uiso 1 1 calc R U . . .
H16C H -0.2043 -0.1650 0.0908 0.077 Uiso 1 1 calc R U . . .
C21A C 0.3242(4) 0.25710(17) 0.5301(3) 0.0321(8) Uani 0.8 1 d . . P A 1
C22A C 0.3166(4) 0.23635(17) 0.6413(3) 0.0327(9) Uani 0.8 1 d . . P A 1
C21B C 0.2666(16) 0.2728(7) 0.5809(13) 0.030(3) Uiso 0.2 1 d . . P A 2
C22B C 0.3751(17) 0.2223(7) 0.5940(13) 0.033(3) Uiso 0.2 1 d . . P A 2
C23 C 0.2996(4) 0.32749(16) 0.5091(3) 0.0551(11) Uani 1 1 d . . . . .
H23A H 0.2967 0.3376 0.4356 0.066 Uiso 0.8 1 calc R U P A 1
H23B H 0.3741 0.3507 0.5651 0.066 Uiso 0.8 1 calc R U P A 1
H23C H 0.2125 0.3389 0.5132 0.066 Uiso 0.8 1 calc R U P A 1
H23D H 0.2342 0.3617 0.4970 0.066 Uiso 0.2 1 calc R U P A 2
H23E H 0.2919 0.3106 0.4377 0.066 Uiso 0.2 1 calc R U P A 2
H23F H 0.3926 0.3431 0.5493 0.066 Uiso 0.2 1 calc R U P A 2
C24 C 0.4503(4) 0.2340(2) 0.5149(3) 0.0544(10) Uani 1 1 d . . . . .
H24A H 0.4636 0.1896 0.5335 0.065 Uiso 0.8 1 calc R U P A 1
H24B H 0.5304 0.2574 0.5635 0.065 Uiso 0.8 1 calc R U P A 1
H24C H 0.4387 0.2400 0.4379 0.065 Uiso 0.8 1 calc R U P A 1
H24D H 0.3837 0.2339 0.4382 0.065 Uiso 0.2 1 calc R U P A 2
H24E H 0.5179 0.2010 0.5250 0.065 Uiso 0.2 1 calc R U P A 2
H24F H 0.4966 0.2744 0.5319 0.065 Uiso 0.2 1 calc R U P A 2
C25 C 0.2396(4) 0.28262(17) 0.6844(3) 0.0481(9) Uani 1 1 d . . . . .
H25A H 0.2405 0.2678 0.7551 0.058 Uiso 0.8 1 calc R U P A 1
H25B H 0.1449 0.2863 0.6309 0.058 Uiso 0.8 1 calc R U P A 1
H25C H 0.2842 0.3234 0.6948 0.058 Uiso 0.8 1 calc R U P A 1
H25D H 0.2222 0.2424 0.7115 0.058 Uiso 0.2 1 calc R U P A 2
H25E H 0.1597 0.3096 0.6676 0.058 Uiso 0.2 1 calc R U P A 2
H25F H 0.3195 0.3023 0.7412 0.058 Uiso 0.2 1 calc R U P A 2
C26 C 0.4582(4) 0.21956(19) 0.7287(3) 0.0594(12) Uani 1 1 d . . . . .
H26A H 0.4480 0.2021 0.7939 0.071 Uiso 0.8 1 calc R U P A 1
H26B H 0.5150 0.2571 0.7499 0.071 Uiso 0.8 1 calc R U P A 1
H26C H 0.5019 0.1888 0.6982 0.071 Uiso 0.8 1 calc R U P A 1
H26D H 0.3935 0.2117 0.7637 0.071 Uiso 0.2 1 calc R U P A 2
H26E H 0.5047 0.2594 0.7550 0.071 Uiso 0.2 1 calc R U P A 2
H26F H 0.5259 0.1860 0.7478 0.071 Uiso 0.2 1 calc R U P A 2
C31 C -0.2822(3) 0.04931(13) 0.3605(2) 0.0272(6) Uani 1 1 d . . . . .
C32 C -0.3844(3) 0.09316(15) 0.3499(3) 0.0348(7) Uani 1 1 d . . . . .
H32 H -0.3684 0.1359 0.3409 0.042 Uiso 1 1 calc R U . . .
C33 C -0.5087(4) 0.07496(18) 0.3523(3) 0.0436(8) Uani 1 1 d . . . . .
H33 H -0.5768 0.1052 0.3456 0.052 Uiso 1 1 calc R U . . .
C34 C -0.5329(4) 0.01284(19) 0.3645(3) 0.0458(9) Uani 1 1 d . . . . .
H34 H -0.6175 0.0004 0.3667 0.055 Uiso 1 1 calc R U . . .
C35 C -0.4353(4) -0.03100(17) 0.3734(3) 0.0450(9) Uani 1 1 d . . . . .
H35 H -0.4531 -0.0737 0.3809 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3107(3) -0.01328(15) 0.3713(2) 0.0347(7) Uani 1 1 d . . . . .
H36 H -0.2441 -0.0441 0.3773 0.042 Uiso 1 1 calc R U . . .
C41 C -0.1047(3) 0.14022(14) 0.5275(2) 0.0287(6) Uani 1 1 d . . . . .
C42 C -0.1110(3) 0.20442(15) 0.5407(3) 0.0361(7) Uani 1 1 d . . . . .
H42 H -0.0895 0.2317 0.4930 0.043 Uiso 1 1 calc R U . . .
C43 C -0.1483(4) 0.22900(19) 0.6224(3) 0.0496(9) Uani 1 1 d . . . . .
H43 H -0.1529 0.2729 0.6298 0.059 Uiso 1 1 calc R U . . .
C44 C -0.1788(4) 0.1900(2) 0.6927(3) 0.0534(10) Uani 1 1 d . . . . .
H44 H -0.2043 0.2068 0.7486 0.064 Uiso 1 1 calc R U . . .
C45 C -0.1720(4) 0.1262(2) 0.6813(3) 0.0526(10) Uani 1 1 d . . . . .
H45 H -0.1929 0.0992 0.7297 0.063 Uiso 1 1 calc R U . . .
C46 C -0.1349(4) 0.10146(16) 0.6000(3) 0.0406(8) Uani 1 1 d . . . . .
H46 H -0.1300 0.0576 0.5934 0.049 Uiso 1 1 calc R U . . .
B1 B -0.1665(4) 0.00200(15) 0.1830(3) 0.0277(7) Uani 1 1 d . . . . .
B2 B 0.1666(3) 0.17949(15) 0.5007(3) 0.0283(7) 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
Te C4 2.060(3) . ?
Te C1 2.068(3) . ?
O1 B1 1.369(4) . ?
O1 C11 1.467(4) . ?
O2 B1 1.339(4) . ?
O2 C12 1.479(4) . ?
O3A B2 1.380(4) . ?
O3A C21A 1.449(4) . ?
O4A B2 1.337(4) . ?
O4A C22A 1.467(4) . ?
O3B B2 1.391(10) . ?
O3B C21B 1.491(18) . ?
O4B B2 1.334(12) . ?
O4B C22B 1.48(2) . ?
C1 C2 1.368(4) . ?
C1 B1 1.553(4) . ?
C2 C3 1.461(4) . ?
C2 C31 1.479(4) . ?
C3 C4 1.365(4) . ?
C3 C41 1.493(4) . ?
C4 B2 1.555(4) . ?
C11 C14 1.491(5) . ?
C11 C12 1.515(5) . ?
C11 C13 1.536(6) . ?
C12 C15 1.525(5) . ?
C12 C16 1.566(6) . ?
C21A C24 1.515(6) . ?
C21A C23 1.540(5) . ?
C21A C22A 1.561(5) . ?
C22A C25 1.530(5) . ?
C22A C26 1.538(5) . ?
C21B C25 1.512(16) . ?
C21B C22B 1.54(2) . ?
C21B C23 1.631(15) . ?
C22B C24 1.561(17) . ?
C22B C26 1.644(16) . ?
C31 C36 1.397(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.391(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.371(5) . ?
C35 C36 1.389(5) . ?
C41 C46 1.394(4) . ?
C41 C42 1.394(4) . ?
C42 C43 1.388(5) . ?
C43 C44 1.377(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.383(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
C4 Te C1 82.79(11) . . ?
B1 O1 C11 106.7(3) . . ?
B1 O2 C12 105.6(3) . . ?
B2 O3A C21A 107.8(3) . . ?
B2 O4A C22A 107.9(3) . . ?
B2 O3B C21B 107.1(9) . . ?
B2 O4B C22B 107.2(10) . . ?
C2 C1 B1 132.6(3) . . ?
C2 C1 Te 110.81(19) . . ?
B1 C1 Te 116.5(2) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C31 121.8(2) . . ?
C3 C2 C31 120.6(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C41 120.9(2) . . ?
C2 C3 C41 121.4(3) . . ?
C3 C4 B2 131.1(3) . . ?
C3 C4 Te 111.1(2) . . ?
B2 C4 Te 117.8(2) . . ?
O1 C11 C14 109.2(3) . . ?
O1 C11 C12 101.2(3) . . ?
C14 C11 C12 115.4(3) . . ?
O1 C11 C13 107.9(3) . . ?
C14 C11 C13 111.5(4) . . ?
C12 C11 C13 110.9(4) . . ?
O2 C12 C11 102.1(3) . . ?
O2 C12 C15 107.6(3) . . ?
C11 C12 C15 118.1(4) . . ?
O2 C12 C16 107.4(3) . . ?
C11 C12 C16 109.7(4) . . ?
C15 C12 C16 111.0(3) . . ?
O3A C21A C24 105.3(3) . . ?
O3A C21A C23 107.8(3) . . ?
C24 C21A C23 113.2(3) . . ?
O3A C21A C22A 103.4(3) . . ?
C24 C21A C22A 113.8(3) . . ?
C23 C21A C22A 112.4(3) . . ?
O4A C22A C25 107.2(3) . . ?
O4A C22A C26 108.4(3) . . ?
C25 C22A C26 112.5(3) . . ?
O4A C22A C21A 102.9(3) . . ?
C25 C22A C21A 113.2(3) . . ?
C26 C22A C21A 112.0(4) . . ?
O3B C21B C25 104.9(10) . . ?
O3B C21B C22B 101.9(11) . . ?
C25 C21B C22B 113.3(11) . . ?
O3B C21B C23 104.0(10) . . ?
C25 C21B C23 125.5(10) . . ?
C22B C21B C23 104.4(11) . . ?
O4B C22B C21B 101.8(12) . . ?
O4B C22B C24 115.0(12) . . ?
C21B C22B C24 111.7(11) . . ?
O4B C22B C26 102.2(10) . . ?
C21B C22B C26 102.0(11) . . ?
C24 C22B C26 121.7(11) . . ?
C36 C31 C32 117.7(3) . . ?
C36 C31 C2 121.3(3) . . ?
C32 C31 C2 120.9(3) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 119.7(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C31 120.8(3) . . ?
C46 C41 C42 118.0(3) . . ?
C46 C41 C3 121.3(3) . . ?
C42 C41 C3 120.7(3) . . ?
C43 C42 C41 121.0(3) . . ?
C44 C43 C42 120.2(4) . . ?
C43 C44 C45 119.6(4) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 120.7(3) . . ?
O2 B1 O1 113.1(3) . . ?
O2 B1 C1 127.9(3) . . ?
O1 B1 C1 118.9(3) . . ?
O4A B2 O3A 113.9(3) . . ?
O4B B2 O3B 112.4(7) . . ?
O4B B2 C4 125.2(6) . . ?
O4A B2 C4 126.2(3) . . ?
O3A B2 C4 119.8(3) . . ?
O3B B2 C4 122.2(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 Te C1 C2 0.2(2) . . . . ?
C4 Te C1 B1 177.1(2) . . . . ?
B1 C1 C2 C3 -176.8(3) . . . . ?
Te C1 C2 C3 -0.5(3) . . . . ?
B1 C1 C2 C31 1.5(5) . . . . ?
Te C1 C2 C31 177.8(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C31 C2 C3 C4 -177.6(3) . . . . ?
C1 C2 C3 C41 -179.5(2) . . . . ?
C31 C2 C3 C41 2.3(4) . . . . ?
C2 C3 C4 B2 178.3(3) . . . . ?
C41 C3 C4 B2 -1.5(5) . . . . ?
C2 C3 C4 Te -0.5(3) . . . . ?
C41 C3 C4 Te 179.6(2) . . . . ?
C1 Te C4 C3 0.2(2) . . . . ?
C1 Te C4 B2 -178.8(2) . . . . ?
B1 O1 C11 C14 -147.5(3) . . . . ?
B1 O1 C11 C12 -25.5(4) . . . . ?
B1 O1 C11 C13 91.1(4) . . . . ?
B1 O2 C12 C11 -29.0(4) . . . . ?
B1 O2 C12 C15 -154.0(3) . . . . ?
B1 O2 C12 C16 86.4(4) . . . . ?
O1 C11 C12 O2 32.4(4) . . . . ?
C14 C11 C12 O2 150.1(3) . . . . ?
C13 C11 C12 O2 -81.9(4) . . . . ?
O1 C11 C12 C15 150.2(3) . . . . ?
C14 C11 C12 C15 -92.1(5) . . . . ?
C13 C11 C12 C15 35.9(5) . . . . ?
O1 C11 C12 C16 -81.3(3) . . . . ?
C14 C11 C12 C16 36.4(4) . . . . ?
C13 C11 C12 C16 164.4(3) . . . . ?
B2 O3A C21A C24 105.9(3) . . . . ?
B2 O3A C21A C23 -133.0(3) . . . . ?
B2 O3A C21A C22A -13.8(4) . . . . ?
B2 O4A C22A C25 100.8(3) . . . . ?
B2 O4A C22A C26 -137.5(3) . . . . ?
B2 O4A C22A C21A -18.7(4) . . . . ?
O3A C21A C22A O4A 19.4(4) . . . . ?
C24 C21A C22A O4A -94.2(4) . . . . ?
C23 C21A C22A O4A 135.5(3) . . . . ?
O3A C21A C22A C25 -95.9(3) . . . . ?
C24 C21A C22A C25 150.5(3) . . . . ?
C23 C21A C22A C25 20.2(4) . . . . ?
O3A C21A C22A C26 135.7(3) . . . . ?
C24 C21A C22A C26 22.0(4) . . . . ?
C23 C21A C22A C26 -108.3(4) . . . . ?
B2 O3B C21B C25 -101.0(10) . . . . ?
B2 O3B C21B C22B 17.3(13) . . . . ?
B2 O3B C21B C23 125.7(8) . . . . ?
B2 O4B C22B C21B 30.6(14) . . . . ?
B2 O4B C22B C24 -90.3(13) . . . . ?
B2 O4B C22B C26 135.8(9) . . . . ?
O3B C21B C22B O4B -28.1(14) . . . . ?
C25 C21B C22B O4B 84.1(13) . . . . ?
C23 C21B C22B O4B -136.1(10) . . . . ?
O3B C21B C22B C24 95.1(12) . . . . ?
C25 C21B C22B C24 -152.7(10) . . . . ?
C23 C21B C22B C24 -12.9(14) . . . . ?
O3B C21B C22B C26 -133.4(10) . . . . ?
C25 C21B C22B C26 -21.3(14) . . . . ?
C23 C21B C22B C26 118.6(9) . . . . ?
C1 C2 C31 C36 58.8(4) . . . . ?
C3 C2 C31 C36 -123.0(3) . . . . ?
C1 C2 C31 C32 -120.8(3) . . . . ?
C3 C2 C31 C32 57.4(4) . . . . ?
C36 C31 C32 C33 1.3(4) . . . . ?
C2 C31 C32 C33 -179.1(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C2 C31 C36 C35 179.3(3) . . . . ?
C4 C3 C41 C46 -125.1(3) . . . . ?
C2 C3 C41 C46 55.1(4) . . . . ?
C4 C3 C41 C42 53.5(4) . . . . ?
C2 C3 C41 C42 -126.3(3) . . . . ?
C46 C41 C42 C43 -1.0(5) . . . . ?
C3 C41 C42 C43 -179.6(3) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C42 C41 C46 C45 0.9(5) . . . . ?
C3 C41 C46 C45 179.6(3) . . . . ?
C12 O2 B1 O1 14.0(4) . . . . ?
C12 O2 B1 C1 -166.8(3) . . . . ?
C11 O1 B1 O2 8.0(4) . . . . ?
C11 O1 B1 C1 -171.3(3) . . . . ?
C2 C1 B1 O2 2.4(6) . . . . ?
Te C1 B1 O2 -173.7(3) . . . . ?
C2 C1 B1 O1 -178.3(3) . . . . ?
Te C1 B1 O1 5.6(4) . . . . ?
C22B O4B B2 O3B -21.1(13) . . . . ?
C22B O4B B2 C4 164.2(8) . . . . ?
C22A O4A B2 O3A 11.2(4) . . . . ?
C22A O4A B2 C4 -173.2(3) . . . . ?
C21A O3A B2 O4A 2.4(4) . . . . ?
C21A O3A B2 C4 -173.5(3) . . . . ?
C21B O3B B2 O4B 1.6(12) . . . . ?
C21B O3B B2 C4 176.4(7) . . . . ?
C3 C4 B2 O4B 109.5(8) . . . . ?
Te C4 B2 O4B -71.7(8) . . . . ?
C3 C4 B2 O4A 54.9(5) . . . . ?
Te C4 B2 O4A -126.3(3) . . . . ?
C3 C4 B2 O3A -129.8(4) . . . . ?
Te C4 B2 O3A 49.0(4) . . . . ?
C3 C4 B2 O3B -64.7(7) . . . . ?
Te C4 B2 O3B 114.2(6) . . . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-3



_database_code_depnum_ccdc_archive 'CCDC 1019618'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
#
data_riv14b1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 B2 O4 Te'
_chemical_formula_sum            'C28 H34 B2 O4 Te'
_chemical_formula_weight         583.77

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      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                   7.0792(11)
_cell_length_b                   12.1454(19)
_cell_length_c                   16.953(3)
_cell_angle_alpha                75.2698(17)
_cell_angle_beta                 82.0304(19)
_cell_angle_gamma                80.2126(19)
_cell_volume                     1382.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.43

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4698
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'

_exptl_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            47499
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6307
_reflns_number_gt                5781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          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)+(0.0446P)²+0.3629P] 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         6307
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Te Te 0.07112(2) 0.07576(2) 0.33871(2) 0.02773(6) Uani 1 1 d . . . . .
O1 O -0.2217(3) 0.05187(15) 0.21838(10) 0.0296(4) Uani 1 1 d . . . . .
O2 O -0.2283(3) 0.21826(14) 0.11719(10) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.3037(3) 0.49193(15) 0.28077(11) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.0210(3) 0.48966(14) 0.36424(10) 0.0300(4) Uani 1 1 d . . . . .
C1 C -0.0518(3) 0.2019(2) 0.24656(14) 0.0262(5) Uani 1 1 d . . . . .
C2 C -0.0007(3) 0.3069(2) 0.24437(13) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.1241(3) 0.3130(2) 0.30432(13) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.1853(3) 0.2117(2) 0.35771(13) 0.0246(4) Uani 1 1 d . . . . .
C11 C -0.2960(4) 0.0278(2) 0.14919(14) 0.0298(5) Uani 1 1 d . . . . .
C12 C -0.3626(4) 0.1514(2) 0.09859(14) 0.0290(5) Uani 1 1 d . . . . .
C13 C -0.4533(5) -0.0468(3) 0.18221(18) 0.0445(7) Uani 1 1 d . . . . .
H13A H -0.5048 -0.0637 0.1365 0.053 Uiso 1 1 calc R U . . .
H13B H -0.4003 -0.1188 0.2183 0.053 Uiso 1 1 calc R U . . .
H13C H -0.5569 -0.0061 0.2132 0.053 Uiso 1 1 calc R U . . .
C14 C -0.1292(5) -0.0359(2) 0.10494(18) 0.0437(7) Uani 1 1 d . . . . .
H14A H -0.1732 -0.0537 0.0579 0.052 Uiso 1 1 calc R U . . .
H14B H -0.0264 0.0124 0.0858 0.052 Uiso 1 1 calc R U . . .
H14C H -0.0799 -0.1075 0.1425 0.052 Uiso 1 1 calc R U . . .
C15 C -0.5628(4) 0.2017(3) 0.12871(18) 0.0442(7) Uani 1 1 d . . . . .
H15A H -0.6584 0.1595 0.1176 0.053 Uiso 1 1 calc R U . . .
H15B H -0.5701 0.1953 0.1878 0.053 Uiso 1 1 calc R U . . .
H15C H -0.5889 0.2829 0.1002 0.053 Uiso 1 1 calc R U . . .
C16 C -0.3447(4) 0.1652(3) 0.00610(16) 0.0395(6) Uani 1 1 d . . . . .
H16A H -0.4339 0.1208 -0.0074 0.047 Uiso 1 1 calc R U . . .
H16B H -0.3762 0.2466 -0.0209 0.047 Uiso 1 1 calc R U . . .
H16C H -0.2124 0.1370 -0.0128 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2874(4) 0.5900(2) 0.31834(16) 0.0332(5) Uani 1 1 d . . . . .
C22 C 0.0706(4) 0.6058(2) 0.35117(15) 0.0290(5) Uani 1 1 d . . . . .
C23 C 0.4225(5) 0.5523(3) 0.3867(2) 0.0539(9) Uani 1 1 d . . . . .
H23A H 0.4170 0.6151 0.4139 0.065 Uiso 1 1 calc R U . . .
H23B H 0.3821 0.4847 0.4267 0.065 Uiso 1 1 calc R U . . .
H23C H 0.5547 0.5331 0.3630 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3514(5) 0.6923(3) 0.2538(2) 0.0527(8) Uani 1 1 d . . . . .
H24A H 0.3409 0.7581 0.2784 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4854 0.6726 0.2325 0.063 Uiso 1 1 calc R U . . .
H24C H 0.2690 0.7121 0.2089 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0271(5) 0.6442(3) 0.43129(18) 0.0455(7) Uani 1 1 d . . . . .
H25A H 0.0601 0.7218 0.4227 0.055 Uiso 1 1 calc R U . . .
H25B H -0.1103 0.6445 0.4500 0.055 Uiso 1 1 calc R U . . .
H25C H 0.1034 0.5910 0.4728 0.055 Uiso 1 1 calc R U . . .
C26 C -0.0590(5) 0.6827(2) 0.28884(19) 0.0437(7) Uani 1 1 d . . . . .
H26A H -0.0319 0.7620 0.2777 0.052 Uiso 1 1 calc R U . . .
H26B H -0.0345 0.6561 0.2379 0.052 Uiso 1 1 calc R U . . .
H26C H -0.1941 0.6796 0.3107 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0646(3) 0.4135(2) 0.18244(14) 0.0258(5) Uani 1 1 d . . . . .
C32 C 0.0725(4) 0.4780(2) 0.13287(15) 0.0317(5) Uani 1 1 d . . . . .
H32 H 0.2055 0.4544 0.1395 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0151(5) 0.5763(2) 0.07412(16) 0.0415(7) Uani 1 1 d . . . . .
H33 H 0.1091 0.6189 0.0401 0.050 Uiso 1 1 calc R U . . .
C34 C -0.1790(5) 0.6127(2) 0.06492(17) 0.0449(7) Uani 1 1 d . . . . .
H34 H -0.2181 0.6809 0.0254 0.054 Uiso 1 1 calc R U . . .
C35 C -0.3154(5) 0.5492(3) 0.11350(18) 0.0432(7) Uani 1 1 d . . . . .
H35 H -0.4482 0.5734 0.1069 0.052 Uiso 1 1 calc R U . . .
C36 C -0.2588(4) 0.4504(2) 0.17175(16) 0.0339(5) Uani 1 1 d . . . . .
H36 H -0.3535 0.4073 0.2048 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3162(3) 0.1944(2) 0.42224(14) 0.0271(5) Uani 1 1 d . . . . .
C42 C 0.2774(4) 0.1238(2) 0.50006(15) 0.0343(6) Uani 1 1 d . . . . .
H42 H 0.1662 0.0860 0.5119 0.041 Uiso 1 1 calc R U . . .
C43 C 0.4007(5) 0.1085(3) 0.56028(17) 0.0439(7) Uani 1 1 d . . . . .
H43 H 0.3730 0.0607 0.6131 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5625(5) 0.1624(3) 0.54362(19) 0.0465(8) Uani 1 1 d . . . . .
H44 H 0.6447 0.1531 0.5853 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6060(4) 0.2302(3) 0.46617(19) 0.0439(7) Uani 1 1 d . . . . .
H45 H 0.7193 0.2659 0.4545 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4834(4) 0.2458(2) 0.40548(17) 0.0352(6) Uani 1 1 d . . . . .
H46 H 0.5140 0.2918 0.3523 0.042 Uiso 1 1 calc R U . . .
B1 B -0.1708(4) 0.1605(2) 0.19228(16) 0.0266(5) Uani 1 1 d . . . . .
B2 B 0.1530(4) 0.4334(2) 0.31616(15) 0.0245(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
Te C1 2.062(2) . ?
Te C4 2.069(2) . ?
O1 B1 1.373(3) . ?
O1 C11 1.461(3) . ?
O2 B1 1.368(3) . ?
O2 C12 1.462(3) . ?
O3 B2 1.366(3) . ?
O3 C21 1.469(3) . ?
O4 B2 1.364(3) . ?
O4 C22 1.466(3) . ?
C1 C2 1.373(3) . ?
C1 B1 1.551(3) . ?
C2 C3 1.459(3) . ?
C2 C31 1.492(3) . ?
C3 C4 1.372(3) . ?
C3 B2 1.576(3) . ?
C4 C41 1.482(3) . ?
C11 C13 1.512(4) . ?
C11 C14 1.515(4) . ?
C11 C12 1.558(3) . ?
C12 C15 1.519(4) . ?
C12 C16 1.524(3) . ?
C21 C24 1.519(4) . ?
C21 C23 1.535(4) . ?
C21 C22 1.555(4) . ?
C22 C26 1.518(4) . ?
C22 C25 1.521(4) . ?
C31 C36 1.393(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.388(4) . ?
C33 C34 1.387(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.385(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.398(3) . ?
C42 C43 1.391(4) . ?
C43 C44 1.375(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.393(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 Te C4 82.65(9) . . ?
B1 O1 C11 106.76(18) . . ?
B1 O2 C12 106.05(19) . . ?
B2 O3 C21 106.86(19) . . ?
B2 O4 C22 107.31(18) . . ?
C2 C1 B1 133.3(2) . . ?
C2 C1 Te 110.85(16) . . ?
B1 C1 Te 115.73(17) . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 C31 122.6(2) . . ?
C3 C2 C31 119.1(2) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 B2 122.2(2) . . ?
C2 C3 B2 120.0(2) . . ?
C3 C4 C41 127.3(2) . . ?
C3 C4 Te 111.40(16) . . ?
C41 C4 Te 121.26(17) . . ?
O1 C11 C13 108.4(2) . . ?
O1 C11 C14 106.9(2) . . ?
C13 C11 C14 110.4(2) . . ?
O1 C11 C12 101.65(18) . . ?
C13 C11 C12 115.6(2) . . ?
C14 C11 C12 112.9(2) . . ?
O2 C12 C15 106.4(2) . . ?
O2 C12 C16 108.5(2) . . ?
C15 C12 C16 110.5(2) . . ?
O2 C12 C11 102.36(18) . . ?
C15 C12 C11 113.2(2) . . ?
C16 C12 C11 115.1(2) . . ?
O3 C21 C24 109.0(2) . . ?
O3 C21 C23 106.2(2) . . ?
C24 C21 C23 110.5(3) . . ?
O3 C21 C22 102.65(19) . . ?
C24 C21 C22 114.6(2) . . ?
C23 C21 C22 113.2(2) . . ?
O4 C22 C26 105.9(2) . . ?
O4 C22 C25 109.4(2) . . ?
C26 C22 C25 109.4(2) . . ?
O4 C22 C21 102.29(19) . . ?
C26 C22 C21 114.0(2) . . ?
C25 C22 C21 115.2(2) . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 C2 121.6(2) . . ?
C32 C31 C2 119.8(2) . . ?
C33 C32 C31 120.3(3) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.7(3) . . ?
C46 C41 C42 118.8(2) . . ?
C46 C41 C4 120.3(2) . . ?
C42 C41 C4 120.8(2) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 120.2(3) . . ?
C43 C44 C45 120.2(2) . . ?
C44 C45 C46 120.0(3) . . ?
C41 C46 C45 120.4(3) . . ?
O2 B1 O1 113.5(2) . . ?
O2 B1 C1 127.6(2) . . ?
O1 B1 C1 118.8(2) . . ?
O4 B2 O3 113.6(2) . . ?
O4 B2 C3 120.7(2) . . ?
O3 B2 C3 125.6(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
C4 Te C1 C2 -0.42(17) . . . . ?
C4 Te C1 B1 176.61(19) . . . . ?
B1 C1 C2 C3 -176.7(2) . . . . ?
Te C1 C2 C3 -0.4(3) . . . . ?
B1 C1 C2 C31 2.1(4) . . . . ?
Te C1 C2 C31 178.41(18) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C31 C2 C3 C4 -177.4(2) . . . . ?
C1 C2 C3 B2 -167.7(2) . . . . ?
C31 C2 C3 B2 13.4(3) . . . . ?
C2 C3 C4 C41 178.1(2) . . . . ?
B2 C3 C4 C41 -12.9(4) . . . . ?
C2 C3 C4 Te -1.8(3) . . . . ?
B2 C3 C4 Te 167.23(17) . . . . ?
C1 Te C4 C3 1.20(17) . . . . ?
C1 Te C4 C41 -178.7(2) . . . . ?
B1 O1 C11 C13 -146.5(2) . . . . ?
B1 O1 C11 C14 94.3(2) . . . . ?
B1 O1 C11 C12 -24.3(2) . . . . ?
B1 O2 C12 C15 92.9(2) . . . . ?
B1 O2 C12 C16 -148.2(2) . . . . ?
B1 O2 C12 C11 -26.1(2) . . . . ?
O1 C11 C12 O2 30.5(2) . . . . ?
C13 C11 C12 O2 147.7(2) . . . . ?
C14 C11 C12 O2 -83.8(2) . . . . ?
O1 C11 C12 C15 -83.7(2) . . . . ?
C13 C11 C12 C15 33.5(3) . . . . ?
C14 C11 C12 C15 162.1(2) . . . . ?
O1 C11 C12 C16 147.9(2) . . . . ?
C13 C11 C12 C16 -94.9(3) . . . . ?
C14 C11 C12 C16 33.7(3) . . . . ?
B2 O3 C21 C24 -144.0(2) . . . . ?
B2 O3 C21 C23 97.0(3) . . . . ?
B2 O3 C21 C22 -22.1(2) . . . . ?
B2 O4 C22 C26 97.7(2) . . . . ?
B2 O4 C22 C25 -144.5(2) . . . . ?
B2 O4 C22 C21 -22.0(2) . . . . ?
O3 C21 C22 O4 26.4(2) . . . . ?
C24 C21 C22 O4 144.4(2) . . . . ?
C23 C21 C22 O4 -87.6(2) . . . . ?
O3 C21 C22 C26 -87.4(2) . . . . ?
C24 C21 C22 C26 30.6(3) . . . . ?
C23 C21 C22 C26 158.6(2) . . . . ?
O3 C21 C22 C25 144.9(2) . . . . ?
C24 C21 C22 C25 -97.1(3) . . . . ?
C23 C21 C22 C25 30.9(3) . . . . ?
C1 C2 C31 C36 54.6(3) . . . . ?
C3 C2 C31 C36 -126.5(2) . . . . ?
C1 C2 C31 C32 -124.6(3) . . . . ?
C3 C2 C31 C32 54.2(3) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C2 C31 C32 C33 178.9(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C2 C31 C36 C35 -179.5(2) . . . . ?
C3 C4 C41 C46 -44.6(4) . . . . ?
Te C4 C41 C46 135.3(2) . . . . ?
C3 C4 C41 C42 137.3(3) . . . . ?
Te C4 C41 C42 -42.8(3) . . . . ?
C46 C41 C42 C43 2.1(4) . . . . ?
C4 C41 C42 C43 -179.7(2) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C42 C41 C46 C45 -2.2(4) . . . . ?
C4 C41 C46 C45 179.6(2) . . . . ?
C44 C45 C46 C41 0.5(4) . . . . ?
C12 O2 B1 O1 12.0(3) . . . . ?
C12 O2 B1 C1 -170.6(2) . . . . ?
C11 O1 B1 O2 8.9(3) . . . . ?
C11 O1 B1 C1 -168.7(2) . . . . ?
C2 C1 B1 O2 12.9(5) . . . . ?
Te C1 B1 O2 -163.3(2) . . . . ?
C2 C1 B1 O1 -169.9(3) . . . . ?
Te C1 B1 O1 13.9(3) . . . . ?
C22 O4 B2 O3 9.1(3) . . . . ?
C22 O4 B2 C3 -170.2(2) . . . . ?
C21 O3 B2 O4 9.2(3) . . . . ?
C21 O3 B2 C3 -171.6(2) . . . . ?
C4 C3 B2 O4 -86.6(3) . . . . ?
C2 C3 B2 O4 82.1(3) . . . . ?
C4 C3 B2 O3 94.2(3) . . . . ?
C2 C3 B2 O3 -97.1(3) . . . . ?

_refine_diff_density_max         1.094
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 1019619'
