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

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1561741'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 N2 O6 Te2'
_chemical_formula_sum            'C30 H38 N2 O6 Te2'
_chemical_formula_weight         777.82

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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   28.210(3)
_cell_length_b                   9.1255(3)
_cell_length_c                   18.2830(19)
_cell_angle_alpha                90
_cell_angle_beta                 140.20(2)
_cell_angle_gamma                90
_cell_volume                     3012.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11946
_cell_measurement_theta_min      2.4830
_cell_measurement_theta_max      31.2720

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    1.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17415
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         31.153
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4374
_reflns_number_gt                4038
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0272P)²+4.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4374
_refine_ls_number_parameters     191
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.70201(2) 0.66699(2) 0.49814(2) 0.01326(4) Uani 1 1 d . . . . .
O1 O 0.79143(8) 0.63580(15) 0.66389(11) 0.0194(3) Uani 1 1 d D . . . .
H1O H 0.8254(14) 0.660(3) 0.680(3) 0.048(9) Uiso 1 1 d D . . . .
O2 O 0.61688(7) 0.70643(15) 0.33511(10) 0.0186(3) Uani 1 1 d D . . . .
H2O H 0.6059(18) 0.633(2) 0.299(2) 0.052(9) Uiso 1 1 d D . . . .
O3 O 0.76295(7) 0.63228(13) 0.48295(11) 0.0156(2) Uani 1 1 d . . . . .
N1 N 0.59698(9) 0.46682(18) 0.23184(13) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.67388(10) 0.44113(19) 0.48089(14) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.67164(10) 0.3998(2) 0.55203(15) 0.0190(3) Uani 1 1 d . . . . .
H2A H 0.6825 0.4701 0.6017 0.023 Uiso 1 1 calc R U . . .
C3 C 0.65375(11) 0.2577(2) 0.55083(16) 0.0232(4) Uani 1 1 d . . . . .
H3A H 0.6518 0.2309 0.5987 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63869(13) 0.1553(2) 0.47926(19) 0.0265(4) Uani 1 1 d . . . . .
H4A H 0.6266 0.0574 0.4782 0.032 Uiso 1 1 calc R U . . .
C5 C 0.64115(12) 0.1953(2) 0.40902(17) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.6309 0.1236 0.3606 0.030 Uiso 1 1 calc R U . . .
C6 C 0.65823(11) 0.33774(19) 0.40756(15) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.65942(11) 0.3721(2) 0.32801(16) 0.0215(4) Uani 1 1 d . . . . .
H7A H 0.7066 0.4216 0.3717 0.026 Uiso 1 1 calc R U . . .
H7B H 0.6573 0.2794 0.2974 0.026 Uiso 1 1 calc R U . . .
C9 C 0.52531(12) 0.3945(3) 0.15682(17) 0.0280(4) Uani 1 1 d . . . . .
H9A H 0.4856 0.4605 0.0939 0.042 Uiso 1 1 calc R U . . .
H9B H 0.5185 0.3700 0.2005 0.042 Uiso 1 1 calc R U . . .
H9C H 0.5238 0.3046 0.1258 0.042 Uiso 1 1 calc R U . . .
C10 C 0.60630(13) 0.5135(2) 0.16642(17) 0.0287(4) Uani 1 1 d . . . . .
H10A H 0.5659 0.5800 0.1051 0.043 Uiso 1 1 calc R U . . .
H10B H 0.6054 0.4274 0.1333 0.043 Uiso 1 1 calc R U . . .
H10C H 0.6538 0.5643 0.2173 0.043 Uiso 1 1 calc R U . . .
C11 C 0.64574(10) 0.75386(19) 0.52391(14) 0.0163(3) Uani 1 1 d . . . . .
C12 C 0.68698(11) 0.8117(2) 0.63048(16) 0.0209(4) Uani 1 1 d . . . . .
H12A H 0.7395 0.8052 0.6923 0.025 Uiso 1 1 calc R U . . .
C13 C 0.65073(12) 0.8792(2) 0.64574(17) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.6785 0.9199 0.7178 0.030 Uiso 1 1 calc R U . . .
C14 C 0.57460(12) 0.8866(2) 0.55615(17) 0.0262(4) Uani 1 1 d . . . . .
H14A H 0.5500 0.9316 0.5670 0.031 Uiso 1 1 calc R U . . .
C15 C 0.53324(12) 0.8286(2) 0.44951(18) 0.0263(4) Uani 1 1 d . . . . .
H15A H 0.4807 0.8341 0.3881 0.032 Uiso 1 1 calc R U . . .
C16 C 0.56926(11) 0.7627(2) 0.43354(15) 0.0210(4) Uani 1 1 d . . . . .
H16A H 0.5415 0.7240 0.3609 0.025 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 O2 1.9448(15) . ?
Te O3 1.9662(12) . ?
Te O1 1.9702(16) . ?
Te O3 1.9816(12) 7_666 ?
Te C11 2.1260(16) . ?
Te C1 2.1431(18) . ?
Te Te 3.0572(3) 7_666 ?
O1 H1O 0.783(18) . ?
O2 H2O 0.811(17) . ?
O3 Te 1.9816(12) 7_666 ?
N1 C9 1.464(3) . ?
N1 C10 1.471(2) . ?
N1 C7 1.477(3) . ?
C1 C2 1.401(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.513(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.383(3) . ?
C11 C12 1.395(2) . ?
C12 C13 1.393(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?

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
O2 Te O3 89.86(6) . . ?
O2 Te O1 176.68(6) . . ?
O3 Te O1 88.22(6) . . ?
O2 Te O3 87.68(6) . 7_666 ?
O3 Te O3 78.50(6) . 7_666 ?
O1 Te O3 89.29(6) . 7_666 ?
O2 Te C11 91.01(6) . . ?
O3 Te C11 166.93(6) . . ?
O1 Te C11 90.26(6) . . ?
O3 Te C11 88.50(6) 7_666 . ?
O2 Te C1 94.06(6) . . ?
O3 Te C1 95.14(6) . . ?
O1 Te C1 88.80(6) . . ?
O3 Te C1 173.41(6) 7_666 . ?
C11 Te C1 97.81(6) . . ?
O2 Te Te 88.40(5) . 7_666 ?
O3 Te Te 39.43(4) . 7_666 ?
O1 Te Te 88.39(4) . 7_666 ?
O3 Te Te 39.07(3) 7_666 7_666 ?
C11 Te Te 127.56(5) . 7_666 ?
C1 Te Te 134.54(4) . 7_666 ?
Te O1 H1O 107(2) . . ?
Te O2 H2O 110(2) . . ?
Te O3 Te 101.50(5) . 7_666 ?
C9 N1 C10 110.47(15) . . ?
C9 N1 C7 112.15(16) . . ?
C10 N1 C7 110.04(16) . . ?
C2 C1 C6 119.98(16) . . ?
C2 C1 Te 113.46(12) . . ?
C6 C1 Te 126.56(12) . . ?
C3 C2 C1 120.86(16) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.41(16) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.03(18) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.80(17) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 117.90(16) . . ?
C5 C6 C7 118.37(16) . . ?
C1 C6 C7 123.73(16) . . ?
N1 C7 C6 112.25(15) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.53(16) . . ?
C16 C11 Te 120.13(12) . . ?
C12 C11 Te 119.17(14) . . ?
C13 C12 C11 119.62(19) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 119.85(17) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C15 120.62(18) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C11 C16 C15 119.67(17) . . ?
C11 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?

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
C6 C1 C2 C3 -0.3(3) . . . . ?
Te C1 C2 C3 179.49(15) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
Te C1 C6 C5 179.88(15) . . . . ?
C2 C1 C6 C7 -179.87(18) . . . . ?
Te C1 C6 C7 0.3(3) . . . . ?
C9 N1 C7 C6 -64.4(2) . . . . ?
C10 N1 C7 C6 172.20(16) . . . . ?
C5 C6 C7 N1 109.7(2) . . . . ?
C1 C6 C7 N1 -70.7(2) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
Te C11 C12 C13 175.03(14) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
Te C11 C16 C15 -175.75(14) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O2 0.783(18) 2.22(2) 2.9479(18) 155(3) 7_666
O2 H2O N1 0.811(17) 1.849(18) 2.652(2) 170(3) .
C7 H7A O3 0.99 2.32 3.078(2) 132.5 .

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.114

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 1561743'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 N2 O6 Te2'
_chemical_formula_sum            'C34 H46 N2 O6 Te2'
_chemical_formula_weight         833.93

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'
N N 0.0061 0.0033 '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                   9.3292(2)
_cell_length_b                   9.5482(2)
_cell_length_c                   10.8122(2)
_cell_angle_alpha                103.832(2)
_cell_angle_beta                 114.891(2)
_cell_angle_gamma                91.144(2)
_cell_volume                     840.33(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12351
_cell_measurement_theta_min      2.4220
_cell_measurement_theta_max      31.1850

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18117
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         31.193
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4956
_reflns_number_gt                4501
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0336P)²+0.4222P] 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         4956
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.15306(2) 0.09476(2) 0.61770(2) 0.01911(6) Uani 1 1 d . . . . .
O1 O 0.0720(2) 0.25154(18) 0.53205(18) 0.0243(4) Uani 1 1 d . . . . .
H1 H 0.1095 0.3319 0.5939 0.036 Uiso 1 1 calc R U . . .
O2 O 0.2095(2) -0.07637(18) 0.68810(18) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.1476 -0.1505 0.6277 0.038 Uiso 1 1 calc R U . . .
O3 O 0.07143(19) -0.03138(18) 0.42479(17) 0.0210(3) Uani 1 1 d . . . . .
N1 N 0.2042(3) 0.5056(2) 0.7127(2) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.1791(3) 0.2185(3) 0.8228(2) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.1192(3) 0.1405(3) 0.8884(3) 0.0280(5) Uani 1 1 d . . . . .
H2A H 0.0730 0.0417 0.8423 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1262(3) 0.2054(4) 1.0198(3) 0.0361(6) Uani 1 1 d . . . . .
H3A H 0.0859 0.1511 1.0641 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1915(3) 0.3487(3) 1.0863(3) 0.0357(6) Uani 1 1 d . . . . .
H4A H 0.1960 0.3937 1.1765 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2506(3) 0.4270(3) 1.0219(3) 0.0309(6) Uani 1 1 d . . . . .
H5A H 0.2955 0.5259 1.0690 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2462(3) 0.3649(3) 0.8895(2) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.3209(3) 0.4580(3) 0.8311(3) 0.0248(5) Uani 1 1 d . . . . .
H7A H 0.3866 0.5451 0.9082 0.030 Uiso 1 1 calc R U . . .
H7B H 0.3929 0.4021 0.7989 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1017(4) 0.5990(3) 0.7554(3) 0.0364(6) Uani 1 1 d . . . . .
H9A H 0.0464 0.5468 0.7941 0.055 Uiso 1 1 calc R U . . .
H9B H 0.0231 0.6253 0.6730 0.055 Uiso 1 1 calc R U . . .
H9C H 0.1669 0.6875 0.8280 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2870(4) 0.5797(3) 0.6526(3) 0.0372(6) Uani 1 1 d . . . . .
H10A H 0.3506 0.5134 0.6201 0.056 Uiso 1 1 calc R U . . .
H10B H 0.3573 0.6660 0.7251 0.056 Uiso 1 1 calc R U . . .
H10C H 0.2085 0.6093 0.5723 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3913(3) 0.1429(3) 0.6402(3) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.5245(3) 0.1397(3) 0.7666(3) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.6763(3) 0.1807(3) 0.7814(3) 0.0344(6) Uani 1 1 d . . . . .
H13A H 0.7664 0.1806 0.8665 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6999(4) 0.2211(3) 0.6770(4) 0.0407(7) Uani 1 1 d . . . . .
H14A H 0.8046 0.2500 0.6904 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5703(4) 0.2193(3) 0.5531(3) 0.0376(7) Uani 1 1 d . . . . .
H15A H 0.5873 0.2442 0.4799 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4148(3) 0.1823(3) 0.5309(3) 0.0276(5) Uani 1 1 d . . . . .
C17 C 0.5173(3) 0.0936(3) 0.8882(3) 0.0352(6) Uani 1 1 d . . . . .
H17A H 0.6251 0.0856 0.9553 0.053 Uiso 1 1 calc R U . . .
H17B H 0.4504 -0.0010 0.8518 0.053 Uiso 1 1 calc R U . . .
H17C H 0.4715 0.1662 0.9363 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2846(4) 0.1848(3) 0.3894(3) 0.0348(6) Uani 1 1 d . . . . .
H18A H 0.3300 0.1819 0.3220 0.052 Uiso 1 1 calc R U . . .
H18B H 0.2359 0.2742 0.4003 0.052 Uiso 1 1 calc R U . . .
H18C H 0.2032 0.1001 0.3538 0.052 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 O1 1.9466(16) . ?
Te O3 1.9509(16) . ?
Te O2 1.9540(16) . ?
Te O3 1.9925(16) 2_556 ?
Te C1 2.158(2) . ?
Te C11 2.159(2) . ?
Te Te 3.0629(3) 2_556 ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 Te 1.9924(16) 2_556 ?
N1 C9 1.460(3) . ?
N1 C10 1.463(3) . ?
N1 C7 1.468(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.380(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.416(3) . ?
C11 C16 1.419(3) . ?
C12 C13 1.393(4) . ?
C12 C17 1.509(4) . ?
C13 C14 1.374(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15A 0.9500 . ?
C16 C18 1.508(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O1 Te O3 86.56(7) . . ?
O1 Te O2 173.11(7) . . ?
O3 Te O2 88.83(7) . . ?
O1 Te O3 86.67(7) . 2_556 ?
O3 Te O3 78.08(7) . 2_556 ?
O2 Te O3 87.37(7) . 2_556 ?
O1 Te C1 92.59(8) . . ?
O3 Te C1 164.58(8) . . ?
O2 Te C1 90.49(8) . . ?
O3 Te C1 86.50(8) 2_556 . ?
O1 Te C11 94.37(8) . . ?
O3 Te C11 94.97(8) . . ?
O2 Te C11 91.12(8) . . ?
O3 Te C11 172.91(7) 2_556 . ?
C1 Te C11 100.45(9) . . ?
O1 Te Te 85.64(5) . 2_556 ?
O3 Te Te 39.53(5) . 2_556 ?
O2 Te Te 87.54(5) . 2_556 ?
O3 Te Te 38.55(5) 2_556 2_556 ?
C1 Te Te 125.05(6) . 2_556 ?
C11 Te Te 134.48(6) . 2_556 ?
Te O1 H1 109.5 . . ?
Te O2 H2 109.5 . . ?
Te O3 Te 101.92(7) . 2_556 ?
C9 N1 C10 110.8(2) . . ?
C9 N1 C7 111.9(2) . . ?
C10 N1 C7 109.7(2) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 Te 113.93(18) . . ?
C6 C1 Te 125.98(18) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C7 117.7(2) . . ?
C1 C6 C7 124.6(2) . . ?
N1 C7 C6 113.7(2) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.9(2) . . ?
C12 C11 Te 119.74(18) . . ?
C16 C11 Te 120.30(18) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C17 116.2(2) . . ?
C11 C12 C17 125.5(2) . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 C18 116.3(2) . . ?
C11 C16 C18 125.5(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C6 C1 C2 C3 -0.6(4) . . . . ?
Te C1 C2 C3 -179.5(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
Te C1 C6 C5 179.11(18) . . . . ?
C2 C1 C6 C7 177.3(2) . . . . ?
Te C1 C6 C7 -3.9(3) . . . . ?
C9 N1 C7 C6 63.2(3) . . . . ?
C10 N1 C7 C6 -173.3(2) . . . . ?
C5 C6 C7 N1 -107.9(3) . . . . ?
C1 C6 C7 N1 75.1(3) . . . . ?
C16 C11 C12 C13 2.1(4) . . . . ?
Te C11 C12 C13 -175.82(18) . . . . ?
C16 C11 C12 C17 -177.1(2) . . . . ?
Te C11 C12 C17 5.0(3) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C17 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C14 C15 C16 C18 -179.9(3) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
Te C11 C16 C15 176.86(19) . . . . ?
C12 C11 C16 C18 177.6(2) . . . . ?
Te C11 C16 C18 -4.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.84 1.77 2.609(3) 172.3 .
O2 H2 O1 0.84 2.06 2.831(2) 151.8 2_556
C9 H9B O1 0.98 2.59 3.507(3) 155.5 2_566

_refine_diff_density_max         1.290
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.113

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

data_12
_database_code_depnum_ccdc_archive 'CCDC 1561744'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 N2 O6 Te2, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H68 N4 O6 Te2'
_chemical_formula_weight         1028.24

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'
N N 0.0061 0.0033 '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                   8.8868(2)
_cell_length_b                   11.3262(4)
_cell_length_c                   13.3415(4)
_cell_angle_alpha                67.256(3)
_cell_angle_beta                 72.991(2)
_cell_angle_gamma                77.596(2)
_cell_volume                     1176.38(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12497
_cell_measurement_theta_min      2.0950
_cell_measurement_theta_max      31.2380

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22349
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         31.134
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6840
_reflns_number_gt                5935
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0322P)²+0.2567P] 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         6840
_refine_ls_number_parameters     282
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_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 0.58110(2) 0.53400(2) 0.87482(2) 0.01473(6) Uani 1 1 d . . . . .
O1 O 0.7796(2) 0.47258(18) 0.92307(15) 0.0183(4) Uani 1 1 d . . . . .
H1 H 0.8527 0.4616 0.8698 0.027 Uiso 1 1 calc R U . . .
O2 O 0.3677(2) 0.58456(19) 0.84653(15) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.3004 0.5768 0.9072 0.028 Uiso 1 1 calc R U . . .
O3 O 0.5075(2) 0.61213(17) 0.99135(14) 0.0161(4) Uani 1 1 d . . . . .
N1 N 1.0081(3) 0.4376(3) 0.7521(2) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.6358(3) 0.4027(3) 0.7834(2) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.5160(3) 0.3265(3) 0.8102(2) 0.0227(6) Uani 1 1 d . . . . .
H2A H 0.4189 0.3404 0.8604 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5351(4) 0.2312(3) 0.7654(3) 0.0275(6) Uani 1 1 d . . . . .
H3A H 0.4522 0.1799 0.7849 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6769(4) 0.2111(3) 0.6917(3) 0.0316(7) Uani 1 1 d . . . . .
H4A H 0.6919 0.1455 0.6608 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7958(4) 0.2871(3) 0.6636(2) 0.0274(6) Uani 1 1 d . . . . .
H5A H 0.8917 0.2731 0.6125 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7801(3) 0.3838(3) 0.7077(2) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.9163(3) 0.4634(3) 0.6680(2) 0.0243(6) Uani 1 1 d . . . . .
H7A H 0.9891 0.4471 0.6015 0.029 Uiso 1 1 calc R U . . .
H7B H 0.8740 0.5558 0.6444 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0806(4) 0.3030(4) 0.7855(3) 0.0391(8) Uani 1 1 d . . . . .
H8A H 1.1406 0.2879 0.8412 0.059 Uiso 1 1 calc R U . . .
H8B H 1.1522 0.2860 0.7199 0.059 Uiso 1 1 calc R U . . .
H8C H 0.9975 0.2455 0.8177 0.059 Uiso 1 1 calc R U . . .
C9 C 1.1302(4) 0.5262(4) 0.7040(3) 0.0419(9) Uani 1 1 d . . . . .
H9A H 1.0799 0.6153 0.6804 0.063 Uiso 1 1 calc R U . . .
H9B H 1.2041 0.5087 0.6392 0.063 Uiso 1 1 calc R U . . .
H9C H 1.1882 0.5137 0.7602 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6706(3) 0.7075(2) 0.7460(2) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.6419(3) 0.7450(3) 0.6383(2) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.7211(3) 0.8439(3) 0.5517(2) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.7036 0.8696 0.4789 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8247(4) 0.9056(3) 0.5694(3) 0.0335(7) Uani 1 1 d . . . . .
H14A H 0.8789 0.9717 0.5090 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8486(3) 0.8704(3) 0.6753(3) 0.0288(7) Uani 1 1 d . . . . .
H15A H 0.9191 0.9137 0.6867 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7726(3) 0.7732(3) 0.7661(2) 0.0209(5) Uani 1 1 d . . . . .
C17 C 0.5251(3) 0.6902(3) 0.6081(2) 0.0202(5) Uani 1 1 d . . . . .
H17A H 0.4895 0.6119 0.6727 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3799(3) 0.7903(3) 0.5899(3) 0.0297(7) Uani 1 1 d . . . . .
H18A H 0.3052 0.7566 0.5691 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4135 0.8699 0.5298 0.045 Uiso 1 1 calc R U . . .
H18C H 0.3284 0.8084 0.6590 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5989(4) 0.6511(3) 0.5052(2) 0.0303(7) Uani 1 1 d . . . . .
H19A H 0.6914 0.5873 0.5182 0.045 Uiso 1 1 calc R U . . .
H19B H 0.6317 0.7272 0.4404 0.045 Uiso 1 1 calc R U . . .
H19C H 0.5209 0.6137 0.4910 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7994(3) 0.7529(3) 0.8799(2) 0.0212(6) Uani 1 1 d . . . . .
H20A H 0.7372 0.6822 0.9371 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7360(4) 0.8756(3) 0.9095(3) 0.0370(8) Uani 1 1 d . . . . .
H21A H 0.6240 0.8990 0.9072 0.055 Uiso 1 1 calc R U . . .
H21B H 0.7966 0.9461 0.8555 0.055 Uiso 1 1 calc R U . . .
H21C H 0.7471 0.8598 0.9848 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9736(4) 0.7123(3) 0.8854(3) 0.0350(7) Uani 1 1 d . . . . .
H22A H 1.0090 0.6295 0.8737 0.053 Uiso 1 1 calc R U . . .
H22B H 0.9851 0.7037 0.9588 0.053 Uiso 1 1 calc R U . . .
H22C H 1.0382 0.7778 0.8271 0.053 Uiso 1 1 calc R U . . .
N1S N 0.2823(14) 1.0218(6) 0.7513(6) 0.083(3) Uani 0.701(13) 1 d D U P A 1
C1S C 0.2673(12) 0.9565(8) 0.8437(7) 0.0460(16) Uani 0.701(13) 1 d D U P A 1
C2S C 0.253(2) 0.8721(13) 0.9586(8) 0.050(2) Uani 0.701(13) 1 d D U P A 1
H2S1 H 0.1402 0.8705 0.9970 0.074 Uiso 0.701(13) 1 calc R U P A 1
H2S2 H 0.3070 0.9038 0.9957 0.074 Uiso 0.701(13) 1 calc R U P A 1
H2S3 H 0.3003 0.7849 0.9611 0.074 Uiso 0.701(13) 1 calc R U P A 1
N1R N 0.180(3) 1.0232(16) 0.7536(15) 0.083(3) Uani 0.299(13) 1 d D . P A 2
C1R C 0.227(3) 0.954(2) 0.8280(18) 0.0460(16) Uani 0.299(13) 1 d D . P A 2
C2R C 0.266(5) 0.870(3) 0.932(2) 0.050(2) Uani 0.299(13) 1 d D . P A 2
H2R1 H 0.2394 0.9165 0.9841 0.074 Uiso 0.299(13) 1 calc R U P A 2
H2R2 H 0.3794 0.8397 0.9183 0.074 Uiso 0.299(13) 1 calc R U P A 2
H2R3 H 0.2051 0.7959 0.9631 0.074 Uiso 0.299(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te O1 1.9497(16) . ?
Te O3 1.9617(17) . ?
Te O2 1.9624(16) . ?
Te O3 1.9999(18) 2_667 ?
Te C1 2.163(2) . ?
Te C11 2.170(3) . ?
Te Te 3.0820(3) 2_667 ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 Te 1.9999(18) 2_667 ?
N1 C9 1.470(4) . ?
N1 C8 1.469(4) . ?
N1 C7 1.480(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.383(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.417(3) . ?
C11 C16 1.426(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.530(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15A 0.9500 . ?
C16 C20 1.527(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.533(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.533(4) . ?
C20 C21 1.537(4) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N1S C1S 1.152(8) . ?
C1S C2S 1.443(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1R C1R 1.130(15) . ?
C1R C2R 1.433(15) . ?
C2R H2R1 0.9800 . ?
C2R H2R2 0.9800 . ?
C2R H2R3 0.9800 . ?

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
O1 Te O3 87.82(7) . . ?
O1 Te O2 172.56(7) . . ?
O3 Te O2 87.85(7) . . ?
O1 Te O3 85.83(7) . 2_667 ?
O3 Te O3 77.86(8) . 2_667 ?
O2 Te O3 87.35(7) . 2_667 ?
O1 Te C1 91.48(8) . . ?
O3 Te C1 164.29(9) . . ?
O2 Te C1 91.05(9) . . ?
O3 Te C1 86.44(9) 2_667 . ?
O1 Te C11 93.11(9) . . ?
O3 Te C11 93.96(8) . . ?
O2 Te C11 93.22(9) . . ?
O3 Te C11 171.77(8) 2_667 . ?
C1 Te C11 101.75(10) . . ?
O1 Te Te 85.91(5) . 2_667 ?
O3 Te Te 39.37(5) . 2_667 ?
O2 Te Te 86.91(5) . 2_667 ?
O3 Te Te 38.48(5) 2_667 2_667 ?
C1 Te Te 124.92(7) . 2_667 ?
C11 Te Te 133.32(7) . 2_667 ?
Te O1 H1 109.5 . . ?
Te O2 H2 109.5 . . ?
Te O3 Te 102.15(8) . 2_667 ?
C9 N1 C8 110.6(3) . . ?
C9 N1 C7 108.5(3) . . ?
C8 N1 C7 110.8(2) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 Te 113.70(19) . . ?
C6 C1 Te 126.53(19) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 117.5(2) . . ?
C1 C6 C7 124.9(2) . . ?
N1 C7 C6 114.6(2) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 120.7(2) . . ?
C12 C11 Te 118.87(18) . . ?
C16 C11 Te 120.03(19) . . ?
C13 C12 C11 118.3(2) . . ?
C13 C12 C17 115.9(2) . . ?
C11 C12 C17 125.7(2) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C20 116.2(2) . . ?
C11 C16 C20 125.9(2) . . ?
C19 C17 C12 112.6(2) . . ?
C19 C17 C18 110.5(2) . . ?
C12 C17 C18 108.9(2) . . ?
C19 C17 H17A 108.2 . . ?
C12 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 112.6(2) . . ?
C16 C20 C21 110.0(2) . . ?
C22 C20 C21 110.6(2) . . ?
C16 C20 H20A 107.8 . . ?
C22 C20 H20A 107.8 . . ?
C21 C20 H20A 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1S C1S C2S 178.3(12) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1R C1R C2R 172(3) . . ?
C1R C2R H2R1 109.5 . . ?
C1R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C1R C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?

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
C6 C1 C2 C3 0.8(4) . . . . ?
Te C1 C2 C3 -175.6(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
Te C1 C6 C5 175.26(19) . . . . ?
C2 C1 C6 C7 177.2(3) . . . . ?
Te C1 C6 C7 -7.0(4) . . . . ?
C9 N1 C7 C6 -177.0(2) . . . . ?
C8 N1 C7 C6 61.4(3) . . . . ?
C5 C6 C7 N1 -108.6(3) . . . . ?
C1 C6 C7 N1 73.6(3) . . . . ?
C16 C11 C12 C13 2.7(4) . . . . ?
Te C11 C12 C13 -169.8(2) . . . . ?
C16 C11 C12 C17 -174.6(2) . . . . ?
Te C11 C12 C17 12.9(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C17 C12 C13 C14 177.1(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C11 1.6(4) . . . . ?
C14 C15 C16 C20 -174.8(3) . . . . ?
C12 C11 C16 C15 -3.2(4) . . . . ?
Te C11 C16 C15 169.1(2) . . . . ?
C12 C11 C16 C20 172.8(2) . . . . ?
Te C11 C16 C20 -14.9(4) . . . . ?
C13 C12 C17 C19 51.6(3) . . . . ?
C11 C12 C17 C19 -131.1(3) . . . . ?
C13 C12 C17 C18 -71.4(3) . . . . ?
C11 C12 C17 C18 106.0(3) . . . . ?
C15 C16 C20 C22 -62.2(3) . . . . ?
C11 C16 C20 C22 121.8(3) . . . . ?
C15 C16 C20 C21 61.7(3) . . . . ?
C11 C16 C20 C21 -114.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.84 1.83 2.669(3) 178.6 .
O2 H2 O1 0.84 2.05 2.838(2) 156.4 2_667
C9 H9C O2 0.98 2.62 3.525(4) 153.9 1_655
C2S H2S3 O3 0.98 2.38 3.273(14) 151.5 .
C2R H2R2 O3 0.98 2.52 3.21(3) 127.2 .

_refine_diff_density_max         0.937
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.173

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

data_10
_database_code_depnum_ccdc_archive 'CCDC 1561742'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 N2 O6 Te2'
_chemical_formula_sum            'C32 H42 N2 O6 Te2'
_chemical_formula_weight         805.87

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'
N N 0.0061 0.0033 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.7975(6)
_cell_length_b                   9.4758(3)
_cell_length_c                   17.8984(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.004(5)
_cell_angle_gamma                90
_cell_volume                     1612.29(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7285
_cell_measurement_theta_min      2.1520
_cell_measurement_theta_max      30.8730

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.854
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24010
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         31.174
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4793
_reflns_number_gt                3728
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0472P)²+4.3847P] 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         4793
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.39983(3) 0.58202(3) 0.43576(2) 0.02830(10) Uani 1 1 d . . . . .
O1 O 0.5623(4) 0.6289(4) 0.3941(2) 0.0365(8) Uani 1 1 d . . . . .
H1O H 0.6367 0.6038 0.4256 0.10(3) Uiso 1 1 calc R . . . .
O2 O 0.2466(4) 0.5208(4) 0.4801(2) 0.0363(8) Uani 1 1 d . . . . .
H2O H 0.2188 0.5892 0.5023 0.08(3) Uiso 1 1 calc R . . . .
O3 O 0.4791(4) 0.3904(3) 0.45949(18) 0.0299(7) Uani 1 1 d . . . . .
N1 N 0.1817(5) 0.7326(5) 0.5605(3) 0.0427(10) Uani 1 1 d . . . . .
C1 C 0.3440(5) 0.8018(5) 0.4285(3) 0.0335(10) Uani 1 1 d . . . . .
C2 C 0.3512(6) 0.8623(5) 0.3579(3) 0.0389(11) Uani 1 1 d . . . . .
H2A H 0.3700 0.8046 0.3182 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3307(6) 1.0075(6) 0.3460(4) 0.0462(14) Uani 1 1 d . . . . .
H3A H 0.3347 1.0486 0.2982 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3046(6) 1.0902(6) 0.4044(4) 0.0522(16) Uani 1 1 d . . . . .
H4A H 0.2919 1.1890 0.3970 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2969(6) 1.0301(6) 0.4737(4) 0.0450(13) Uani 1 1 d . . . . .
H5A H 0.2793 1.0893 0.5132 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3142(5) 0.8847(5) 0.4876(3) 0.0343(11) Uani 1 1 d . . . . .
C7 C 0.3027(6) 0.8289(6) 0.5647(3) 0.0405(12) Uani 1 1 d . . . . .
H7A H 0.3905 0.7780 0.5889 0.049 Uiso 1 1 calc R U . . .
H7B H 0.2940 0.9096 0.5983 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0458(7) 0.8029(7) 0.5298(4) 0.0522(15) Uani 1 1 d . . . . .
H9A H -0.0306 0.7346 0.5261 0.078 Uiso 1 1 calc R U . . .
H9B H 0.0432 0.8411 0.4786 0.078 Uiso 1 1 calc R U . . .
H9C H 0.0344 0.8800 0.5643 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1832(8) 0.6724(8) 0.6367(4) 0.0600(17) Uani 1 1 d . . . . .
H10A H 0.0977 0.6166 0.6333 0.090 Uiso 1 1 calc R U . . .
H10B H 0.1870 0.7490 0.6740 0.090 Uiso 1 1 calc R U . . .
H10C H 0.2659 0.6117 0.6535 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2923(6) 0.5082(5) 0.3230(3) 0.0427(13) Uani 1 1 d . . . . .
C12 C 0.1553(7) 0.5287(7) 0.2887(4) 0.0514(15) Uani 1 1 d . . . . .
C13 C 0.0986(9) 0.4578(7) 0.2153(4) 0.0608(18) Uani 1 1 d . . . . .
H13A H 0.0031 0.4704 0.1886 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1830(7) 0.3754(8) 0.1864(4) 0.0608(18) Uani 1 1 d . . . . .
H14A H 0.1429 0.3269 0.1398 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3249(8) 0.3551(7) 0.2191(4) 0.0580(16) Uani 1 1 d . . . . .
H15A H 0.3802 0.2972 0.1945 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3826(8) 0.4189(6) 0.2864(3) 0.0523(15) Uani 1 1 d . . . . .
H16A H 0.4797 0.4071 0.3101 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0631(8) 0.6157(7) 0.3195(4) 0.0600(17) Uani 1 1 d . . . . .
H17A H 0.1032 0.7107 0.3291 0.090 Uiso 1 1 calc R U . . .
H17B H 0.0516 0.5750 0.3680 0.090 Uiso 1 1 calc R U . . .
H17C H -0.0287 0.6211 0.2826 0.090 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 O2 1.948(3) . ?
Te O1 1.965(4) . ?
Te O3 1.978(3) 3_666 ?
Te O3 1.980(3) . ?
Te C1 2.149(5) . ?
Te C11 2.154(5) . ?
Te Te 3.0615(6) 3_666 ?
O1 H1O 0.8400 . ?
O2 H2O 0.8400 . ?
O3 Te 1.978(3) 3_666 ?
N1 C9 1.471(7) . ?
N1 C10 1.476(7) . ?
N1 C7 1.483(7) . ?
C1 C2 1.404(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.399(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.403(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.507(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.349(8) . ?
C11 C16 1.487(9) . ?
C12 C17 1.428(9) . ?
C12 C13 1.461(9) . ?
C13 C14 1.328(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.344(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
O2 Te O1 175.20(14) . . ?
O2 Te O3 89.87(14) . 3_666 ?
O1 Te O3 88.54(15) . 3_666 ?
O2 Te O3 86.59(15) . . ?
O1 Te O3 88.66(15) . . ?
O3 Te O3 78.67(13) 3_666 . ?
O2 Te C1 95.96(18) . . ?
O1 Te C1 88.60(18) . . ?
O3 Te C1 90.87(15) 3_666 . ?
O3 Te C1 169.25(16) . . ?
O2 Te C11 91.96(19) . . ?
O1 Te C11 88.6(2) . . ?
O3 Te C11 167.30(17) 3_666 . ?
O3 Te C11 88.90(17) . . ?
C1 Te C11 101.43(19) . . ?
O2 Te Te 87.71(10) . 3_666 ?
O1 Te Te 88.19(11) . 3_666 ?
O3 Te Te 39.35(8) 3_666 3_666 ?
O3 Te Te 39.32(9) . 3_666 ?
C1 Te Te 130.18(13) . 3_666 ?
C11 Te Te 128.17(14) . 3_666 ?
Te O1 H1O 109.5 . . ?
Te O2 H2O 109.5 . . ?
Te O3 Te 101.33(13) 3_666 . ?
C9 N1 C10 109.0(5) . . ?
C9 N1 C7 112.3(5) . . ?
C10 N1 C7 111.2(5) . . ?
C2 C1 C6 120.9(4) . . ?
C2 C1 Te 112.5(4) . . ?
C6 C1 Te 126.3(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 117.0(5) . . ?
C5 C6 C7 118.3(5) . . ?
C1 C6 C7 124.7(4) . . ?
N1 C7 C6 113.9(4) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.9(5) . . ?
C12 C11 Te 125.9(5) . . ?
C16 C11 Te 113.0(4) . . ?
C11 C12 C17 124.1(6) . . ?
C11 C12 C13 117.6(6) . . ?
C17 C12 C13 118.3(6) . . ?
C14 C13 C12 118.9(7) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 124.9(7) . . ?
C13 C14 H14A 117.5 . . ?
C15 C14 H14A 117.5 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C11 119.0(6) . . ?
C15 C16 H16A 120.5 . . ?
C11 C16 H16A 120.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C6 C1 C2 C3 1.0(8) . . . . ?
Te C1 C2 C3 -174.2(4) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
Te C1 C6 C5 172.4(4) . . . . ?
C2 C1 C6 C7 179.2(5) . . . . ?
Te C1 C6 C7 -6.3(7) . . . . ?
C9 N1 C7 C6 -62.3(6) . . . . ?
C10 N1 C7 C6 175.2(4) . . . . ?
C5 C6 C7 N1 115.1(5) . . . . ?
C1 C6 C7 N1 -66.2(6) . . . . ?
C16 C11 C12 C17 -178.4(6) . . . . ?
Te C11 C12 C17 6.5(9) . . . . ?
C16 C11 C12 C13 1.2(8) . . . . ?
Te C11 C12 C13 -173.8(4) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C17 C12 C13 C14 -179.3(6) . . . . ?
C12 C13 C14 C15 -2.9(11) . . . . ?
C13 C14 C15 C16 2.3(11) . . . . ?
C14 C15 C16 C11 0.2(9) . . . . ?
C12 C11 C16 C15 -1.9(8) . . . . ?
Te C11 C16 C15 173.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O N1 0.84 1.80 2.636(6) 171.9 .
C7 H7A O3 0.99 2.34 3.086(6) 131.7 3_666

_refine_diff_density_max         1.430
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.158

