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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1944994'
loop_
_audit_author_name
_audit_author_address
'Rajesh Deka'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 N O2 Te, 2(H2 O)'
_chemical_formula_sum            'C11 H13 N O4 Te'
_chemical_formula_weight         350.82

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      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                   7.4274(5)
_cell_length_b                   8.7073(4)
_cell_length_c                   9.5745(6)
_cell_angle_alpha                89.309(4)
_cell_angle_beta                 74.711(5)
_cell_angle_gamma                83.026(4)
_cell_volume                     592.74(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5266
_cell_measurement_theta_min      2.3300
_cell_measurement_theta_max      31.3210

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_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  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3377
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         31.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3377
_reflns_number_gt                3189
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0327P)²+0.8611P] 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         3377
_refine_ls_number_parameters     189
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.80732(2) 0.84754(2) 0.46511(2) 0.01748(7) Uani 1 1 d . . . . .
O1 O 0.6552(3) 0.8935(3) 0.3436(2) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.7041(3) 1.0273(3) 0.5963(2) 0.0242(4) Uani 1 1 d . . . . .
H2O H 0.586593 1.041304 0.611429 0.064(17) Uiso 1 1 calc R . . . .
N1 N 0.8867(3) 0.5944(3) 0.3505(2) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.6593(4) 0.6930(3) 0.6135(3) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.5494(4) 0.7467(4) 0.7486(3) 0.0200(5) Uani 1 1 d . . . . .
H2A H 0.535873 0.853366 0.774108 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4591(4) 0.6428(4) 0.8468(3) 0.0236(6) Uani 1 1 d . . . . .
H3A H 0.382650 0.678691 0.939268 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4808(4) 0.4876(4) 0.8094(3) 0.0220(6) Uani 1 1 d . . . . .
H4A H 0.419644 0.417076 0.876671 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5907(4) 0.4340(3) 0.6750(3) 0.0198(5) Uani 1 1 d . . . . .
H5A H 0.604075 0.327193 0.650165 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6820(4) 0.5360(3) 0.5758(3) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.8031(4) 0.4825(3) 0.4314(3) 0.0152(5) Uani 1 1 d . . . . .
C8 C 0.8326(4) 0.3305(3) 0.3804(3) 0.0201(5) Uani 1 1 d . . . . .
H8A H 0.772966 0.252198 0.438197 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9507(5) 0.2953(4) 0.2436(3) 0.0240(6) Uani 1 1 d . . . . .
H9A H 0.972208 0.192106 0.206443 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0377(4) 0.4108(4) 0.1608(3) 0.0253(6) Uani 1 1 d . . . . .
H10A H 1.119525 0.388079 0.066967 0.030 Uiso 1 1 calc R U . . .
C11 C 1.0024(4) 0.5590(4) 0.2178(3) 0.0212(6) Uani 1 1 d . . . . .
H11A H 1.061385 0.638899 0.161982 0.025 Uiso 1 1 calc R U . . .
O1W O 0.7709(6) 1.1045(4) 0.8672(3) 0.0535(9) Uani 1 1 d DG . . . .
H1W1 H 0.760(8) 1.068(5) 0.793(3) 0.066(18) Uiso 1 1 d D . . . .
H1W2 H 0.776(6) 1.033(4) 0.921(4) 0.063(18) Uiso 1 1 d D . . . .
O2WA O 0.6599(7) 0.8650(6) 0.0604(5) 0.0334(13) Uani 0.524(7) 1 d D U P A 1
H2W1 H 0.547(4) 0.857(12) 0.085(8) 0.050 Uiso 0.524(7) 1 d D U P A 1
H2W2 H 0.688(11) 0.870(12) 0.137(5) 0.050 Uiso 0.524(7) 1 d D U P A 1
O2WB O 0.8557(8) 0.9103(7) 0.0585(5) 0.0342(14) Uani 0.476(7) 1 d D U P A 2
H2W3 H 0.790(10) 0.917(13) 0.142(4) 0.051 Uiso 0.476(7) 1 d D U P A 2
H2W4 H 0.964(5) 0.905(11) 0.067(9) 0.051 Uiso 0.476(7) 1 d D 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 1.834(2) . ?
Te O2 1.966(2) . ?
Te C1 2.128(3) . ?
Te N1 2.411(3) . ?
O2 H2O 0.8400 . ?
N1 C7 1.345(3) . ?
N1 C11 1.348(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.396(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.482(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.385(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
O1W H1W1 0.810(19) . ?
O1W H1W2 0.806(19) . ?
O2WA H2W1 0.82(2) . ?
O2WA H2W2 0.82(2) . ?
O2WB H2W3 0.82(2) . ?
O2WB H2W4 0.825(19) . ?

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 O2 95.98(10) . . ?
O1 Te C1 102.99(10) . . ?
O2 Te C1 92.87(10) . . ?
O1 Te N1 87.00(9) . . ?
O2 Te N1 166.12(9) . . ?
C1 Te N1 73.26(9) . . ?
Te O2 H2O 109.5 . . ?
C7 N1 C11 119.8(3) . . ?
C7 N1 Te 114.04(18) . . ?
C11 N1 Te 126.2(2) . . ?
C2 C1 C6 120.6(2) . . ?
C2 C1 Te 120.1(2) . . ?
C6 C1 Te 119.13(19) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 121.8(3) . . ?
C1 C6 C7 119.1(2) . . ?
N1 C7 C8 121.2(3) . . ?
N1 C7 C6 114.4(2) . . ?
C8 C7 C6 124.3(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
N1 C11 C10 122.0(3) . . ?
N1 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
H1W1 O1W H1W2 106(3) . . ?
H2W1 O2WA H2W2 104(3) . . ?
H2W3 O2WB H2W4 104(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
C6 C1 C2 C3 -0.9(4) . . . . ?
Te C1 C2 C3 -177.5(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
Te C1 C6 C5 177.6(2) . . . . ?
C2 C1 C6 C7 -178.9(2) . . . . ?
Te C1 C6 C7 -2.3(3) . . . . ?
C11 N1 C7 C8 -0.4(4) . . . . ?
Te N1 C7 C8 179.3(2) . . . . ?
C11 N1 C7 C6 179.0(2) . . . . ?
Te N1 C7 C6 -1.2(3) . . . . ?
C5 C6 C7 N1 -177.6(3) . . . . ?
C1 C6 C7 N1 2.3(4) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
C1 C6 C7 C8 -178.3(3) . . . . ?
N1 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C7 N1 C11 C10 0.5(4) . . . . ?
Te N1 C11 C10 -179.3(2) . . . . ?
C9 C10 C11 N1 -0.1(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
_geom_hbond_publ_flag
O2 H2O O1 0.84 1.76 2.585(3) 168.7 2_676 yes
C8 H8A O2 0.95 2.48 3.405(4) 164.5 1_545 yes
O1W H1W1 O2 0.810(19) 2.08(2) 2.868(4) 166(5) . yes
O1W H1W2 O2WA^a 0.806(19) 2.08(2) 2.823(6) 154(4) 1_556 yes
O1W H1W2 O2WB^b 0.806(19) 1.86(2) 2.624(6) 158(4) 1_556 yes
O2WA^a H2W1^a O1W 0.82(2) 2.27(3) 3.069(7) 166(10) 2_676 yes
O2WA^a H2W2^a O1 0.82(2) 1.94(4) 2.717(5) 159(8) . yes
O2WB^b H2W3^b O1 0.82(2) 1.94(3) 2.755(6) 169(11) . yes
O2WB^b H2W4^b O1W 0.825(19) 2.21(3) 3.027(7) 170(8) 2_776 yes
O2WB^b H2W4^b O2WB^b 0.825(19) 2.33(8) 2.792(12) 116(8) 2_775 yes

_refine_diff_density_max         1.876
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1944995'
loop_
_audit_author_name
_audit_author_address
'Rajesh Deka'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Cl3 N Te'
_chemical_formula_sum            'C11 H8 Cl3 N Te'
_chemical_formula_weight         388.13

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'
Cl Cl 0.1484 0.1585 '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'
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                   6.8410(3)
_cell_length_b                   12.7707(6)
_cell_length_c                   14.5049(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.292(4)
_cell_angle_gamma                90
_cell_volume                     1256.98(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4877
_cell_measurement_theta_min      2.8200
_cell_measurement_theta_max      30.8050

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11664
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2200
_reflns_number_gt                1819
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0173P)²+0.7866P] 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         2200
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.24226(4) 0.55200(2) 0.24498(2) 0.01898(11) Uani 1 1 d . . . . .
Cl1 Cl 0.43815(19) 0.52010(10) 0.11640(8) 0.0300(3) Uani 1 1 d . . . . .
Cl2 Cl 0.01630(18) 0.66914(10) 0.14505(8) 0.0287(3) Uani 1 1 d . . . . .
Cl3 Cl 0.46811(18) 0.44928(10) 0.36104(8) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.0924(5) 0.6161(3) 0.3646(2) 0.0180(9) Uani 1 1 d . . . . .
C1 C 0.4118(7) 0.6867(4) 0.2907(3) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.5755(7) 0.7188(4) 0.2507(3) 0.0223(11) Uani 1 1 d . . . . .
H2A H 0.616644 0.681045 0.200156 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6779(7) 0.8064(4) 0.2855(3) 0.0245(11) Uani 1 1 d . . . . .
H3A H 0.790931 0.828758 0.258991 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6170(7) 0.8619(4) 0.3587(3) 0.0256(12) Uani 1 1 d . . . . .
H4A H 0.687484 0.922622 0.381539 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4542(7) 0.8297(4) 0.3989(3) 0.0248(11) Uani 1 1 d . . . . .
H5A H 0.414361 0.868086 0.449391 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3471(7) 0.7404(4) 0.3654(3) 0.0173(10) Uani 1 1 d . . . . .
C7 C 0.1727(7) 0.7024(4) 0.4056(3) 0.0188(11) Uani 1 1 d . . . . .
C8 C 0.0911(7) 0.7494(4) 0.4782(3) 0.0237(11) Uani 1 1 d . . . . .
H8A H 0.148135 0.810394 0.508054 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0768(7) 0.7042(4) 0.5057(3) 0.0256(12) Uani 1 1 d . . . . .
H9A H -0.135372 0.734328 0.555453 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1596(7) 0.6161(4) 0.4618(3) 0.0250(12) Uani 1 1 d . . . . .
H10A H -0.275365 0.585579 0.480095 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0712(7) 0.5740(4) 0.3915(3) 0.0223(11) Uani 1 1 d . . . . .
H11A H -0.126589 0.513222 0.360695 0.027 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 C1 2.132(5) . ?
Te N1 2.276(3) . ?
Te Cl1 2.4647(12) . ?
Te Cl2 2.4818(13) . ?
Te Cl3 2.5063(12) . ?
N1 C7 1.337(6) . ?
N1 C11 1.344(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.381(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.408(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.475(6) . ?
C7 C8 1.391(6) . ?
C8 C9 1.388(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.360(6) . ?
C10 H10A 0.9500 . ?
C11 H11A 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
C1 Te N1 75.68(15) . . ?
C1 Te Cl1 92.42(12) . . ?
N1 Te Cl1 167.64(10) . . ?
C1 Te Cl2 88.24(12) . . ?
N1 Te Cl2 85.47(9) . . ?
Cl1 Te Cl2 90.91(4) . . ?
C1 Te Cl3 87.07(12) . . ?
N1 Te Cl3 88.58(9) . . ?
Cl1 Te Cl3 94.23(4) . . ?
Cl2 Te Cl3 173.18(4) . . ?
C7 N1 C11 120.7(4) . . ?
C7 N1 Te 115.8(3) . . ?
C11 N1 Te 123.4(3) . . ?
C2 C1 C6 122.0(4) . . ?
C2 C1 Te 123.0(3) . . ?
C6 C1 Te 115.0(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 117.5(4) . . ?
C1 C6 C7 119.7(4) . . ?
C5 C6 C7 122.8(4) . . ?
N1 C7 C8 120.7(4) . . ?
N1 C7 C6 113.8(4) . . ?
C8 C7 C6 125.5(4) . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 H8A 121.2 . . ?
C7 C8 H8A 121.2 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
N1 C11 C10 121.7(4) . . ?
N1 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?

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 -0.1(7) . . . . ?
Te C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
Te C1 C6 C5 179.7(3) . . . . ?
C2 C1 C6 C7 -179.6(4) . . . . ?
Te C1 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
C11 N1 C7 C8 1.3(7) . . . . ?
Te N1 C7 C8 178.8(3) . . . . ?
C11 N1 C7 C6 -177.9(4) . . . . ?
Te N1 C7 C6 -0.3(5) . . . . ?
C1 C6 C7 N1 0.5(6) . . . . ?
C5 C6 C7 N1 -179.5(4) . . . . ?
C1 C6 C7 C8 -178.6(4) . . . . ?
C5 C6 C7 C8 1.4(7) . . . . ?
N1 C7 C8 C9 -0.6(7) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C7 N1 C11 C10 -0.9(7) . . . . ?
Te N1 C11 C10 -178.3(3) . . . . ?
C9 C10 C11 N1 -0.1(7) . . . . ?

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
_geom_hbond_publ_flag
C10 H10A Cl3 0.95 2.88 3.495(5) 123.0 1_455 yes
C10 H10A Cl3 0.95 2.83 3.624(4) 141.5 3_566 yes
C11 H11A Cl3 0.95 2.89 3.508(5) 123.7 1_455 yes

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1944997'
loop_
_audit_author_name
_audit_author_address
'Rajesh Deka'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 N2 O7 Te2'
_chemical_formula_sum            'C24 H24 N2 O7 Te2'
_chemical_formula_weight         707.65

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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.5515(4)
_cell_length_b                   10.5679(3)
_cell_length_c                   21.3676(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.168(3)
_cell_angle_gamma                90
_cell_volume                     2529.11(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10249
_cell_measurement_theta_min      2.6480
_cell_measurement_theta_max      31.0950

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20319
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         31.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7298
_reflns_number_gt                5585
_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.

 Structure factors included contributions from the .fab file.

 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0563P)²+3.4852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7298
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Te1 Te 0.71783(3) 0.41485(3) 0.39257(2) 0.02243(9) Uani 1 1 d . . . . .
Te2 Te 0.76396(3) 0.73477(3) 0.36698(2) 0.02690(10) Uani 1 1 d . . . . .
O1 O 0.6978(3) 0.5982(3) 0.41063(15) 0.0232(7) Uani 1 1 d . . . . .
O2 O 0.6744(4) 0.4407(3) 0.30577(15) 0.0302(8) Uani 1 1 d . . . . .
O3 O 0.8863(3) 0.4254(3) 0.40942(18) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.905152 0.477814 0.384065 0.050 Uiso 1 1 d R U . . .
O4 O 0.9091(3) 0.6591(4) 0.37922(18) 0.0353(8) Uani 1 1 d . . . . .
O5 O 0.6845(3) 0.6777(3) 0.28334(16) 0.0337(8) Uani 1 1 d . . . . .
H5 H 0.726906 0.623273 0.270862 0.051 Uiso 1 1 d R U . . .
O1M O 0.7243(3) 0.2315(3) 0.38632(16) 0.0299(8) Uani 1 1 d . . . . .
O2M O 0.8153(4) 0.8867(3) 0.32964(19) 0.0375(9) Uani 1 1 d . . . . .
N1 N 0.5218(4) 0.3870(4) 0.38962(17) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.8295(4) 0.8335(4) 0.4639(2) 0.0316(10) Uani 1 1 d . . . . .
C1M C 0.7017(7) 0.1737(5) 0.3238(3) 0.0491(17) Uani 1 1 d . . . . .
H1MA H 0.720745 0.083303 0.328607 0.074 Uiso 1 1 calc R U . . .
H1MB H 0.751561 0.213957 0.298437 0.074 Uiso 1 1 calc R U . . .
H1MC H 0.617314 0.184313 0.301715 0.074 Uiso 1 1 calc R U . . .
C2M C 0.8888(6) 0.8756(6) 0.2847(3) 0.0441(14) Uani 1 1 d . . . . .
H2MA H 0.910596 0.960189 0.272688 0.066 Uiso 1 1 calc R U . . .
H2MB H 0.844728 0.830779 0.246059 0.066 Uiso 1 1 calc R U . . .
H2MC H 0.961356 0.828229 0.304742 0.066 Uiso 1 1 calc R U . . .
C1 C 0.7158(4) 0.3828(4) 0.4902(2) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.8194(5) 0.3817(5) 0.5395(2) 0.0296(11) Uani 1 1 d . . . . .
H2A H 0.894531 0.398954 0.530660 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8119(5) 0.3550(5) 0.6018(2) 0.0327(12) Uani 1 1 d . . . . .
H3A H 0.882517 0.352392 0.635811 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7032(5) 0.3324(5) 0.6149(2) 0.0300(11) Uani 1 1 d . . . . .
H4A H 0.699180 0.314647 0.657869 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5993(5) 0.3350(5) 0.5661(2) 0.0277(10) Uani 1 1 d . . . . .
H5A H 0.524101 0.321143 0.575582 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6064(4) 0.3583(4) 0.5028(2) 0.0239(10) Uani 1 1 d . . . . .
C7 C 0.4981(4) 0.3604(4) 0.4474(2) 0.0243(10) Uani 1 1 d . . . . .
C8 C 0.3831(5) 0.3369(5) 0.4515(2) 0.0281(10) Uani 1 1 d . . . . .
H8A H 0.366663 0.320343 0.492138 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2904(5) 0.3373(5) 0.3953(2) 0.0315(11) Uani 1 1 d . . . . .
H9A H 0.210435 0.320832 0.397145 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3177(5) 0.3625(5) 0.3366(2) 0.0310(11) Uani 1 1 d . . . . .
H10A H 0.256632 0.362789 0.297642 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4335(5) 0.3869(5) 0.3357(2) 0.0282(10) Uani 1 1 d . . . . .
H11A H 0.451884 0.404246 0.295546 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6184(4) 0.8521(4) 0.3762(2) 0.0227(9) Uani 1 1 d . . . . .
C13 C 0.5100(5) 0.8520(5) 0.3316(2) 0.0305(11) Uani 1 1 d . . . . .
H13A H 0.494450 0.790741 0.297988 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4247(5) 0.9387(5) 0.3351(3) 0.0363(12) Uani 1 1 d . . . . .
H14A H 0.350742 0.939180 0.303491 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4458(6) 1.0261(5) 0.3846(3) 0.0443(15) Uani 1 1 d . . . . .
H15A H 0.386494 1.087033 0.386823 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5537(5) 1.0252(5) 0.4314(3) 0.0352(12) Uani 1 1 d . . . . .
H16A H 0.567363 1.084087 0.466058 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6416(5) 0.9372(4) 0.4270(2) 0.0264(10) Uani 1 1 d . . . . .
C18 C 0.7582(5) 0.9293(5) 0.4746(3) 0.0309(11) Uani 1 1 d . . . . .
C19 C 0.7958(6) 1.0072(6) 0.5273(3) 0.0476(16) Uani 1 1 d . . . . .
H19A H 0.747154 1.075056 0.534950 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9070(7) 0.9841(8) 0.5691(4) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.936492 1.039000 0.604646 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9733(6) 0.8832(7) 0.5592(3) 0.0577(19) Uani 1 1 d . . . . .
H21A H 1.046317 0.863966 0.589434 0.069 Uiso 1 1 calc R U . . .
C22 C 0.9352(5) 0.8106(6) 0.5065(3) 0.0400(13) Uani 1 1 d . . . . .
H22A H 0.983360 0.742154 0.498948 0.048 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
Te1 O2 1.820(3) . ?
Te1 O3 1.894(4) . ?
Te1 O1M 1.945(3) . ?
Te1 O1 2.000(3) . ?
Te1 C1 2.119(4) . ?
Te1 N1 2.269(4) . ?
Te2 O4 1.817(4) . ?
Te2 O5 1.897(3) . ?
Te2 O2M 1.949(4) . ?
Te2 O1 1.972(3) . ?
Te2 C12 2.136(5) . ?
Te2 N2 2.277(4) . ?
O3 H3 0.8400 . ?
O5 H5 0.8400 . ?
O1M C1M 1.433(6) . ?
O2M C2M 1.434(7) . ?
N1 C11 1.340(6) . ?
N1 C7 1.358(6) . ?
N2 C22 1.354(7) . ?
N2 C18 1.359(7) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C1 C6 1.379(7) . ?
C1 C2 1.388(7) . ?
C2 C3 1.384(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.497(6) . ?
C7 C8 1.375(7) . ?
C8 C9 1.400(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.367(7) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(7) . ?
C12 C17 1.385(6) . ?
C13 C14 1.361(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.478(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.396(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.359(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.345(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 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 Te1 O3 101.48(17) . . ?
O2 Te1 O1M 94.90(15) . . ?
O3 Te1 O1M 90.95(16) . . ?
O2 Te1 O1 92.00(14) . . ?
O3 Te1 O1 93.95(15) . . ?
O1M Te1 O1 170.58(15) . . ?
O2 Te1 C1 163.87(19) . . ?
O3 Te1 C1 94.64(17) . . ?
O1M Te1 C1 85.30(16) . . ?
O1 Te1 C1 86.29(15) . . ?
O2 Te1 N1 88.10(15) . . ?
O3 Te1 N1 170.07(14) . . ?
O1M Te1 N1 85.61(15) . . ?
O1 Te1 N1 88.23(14) . . ?
C1 Te1 N1 75.82(16) . . ?
O4 Te2 O5 102.26(17) . . ?
O4 Te2 O2M 93.38(17) . . ?
O5 Te2 O2M 90.10(16) . . ?
O4 Te2 O1 93.49(15) . . ?
O5 Te2 O1 93.36(14) . . ?
O2M Te2 O1 171.48(15) . . ?
O4 Te2 C12 163.93(17) . . ?
O5 Te2 C12 93.50(17) . . ?
O2M Te2 C12 83.37(17) . . ?
O1 Te2 C12 88.64(16) . . ?
O4 Te2 N2 88.92(17) . . ?
O5 Te2 N2 168.35(16) . . ?
O2M Te2 N2 85.90(16) . . ?
O1 Te2 N2 89.19(14) . . ?
C12 Te2 N2 75.18(17) . . ?
Te2 O1 Te1 122.77(17) . . ?
Te1 O3 H3 109.4 . . ?
Te2 O5 H5 109.4 . . ?
C1M O1M Te1 119.2(3) . . ?
C2M O2M Te2 119.7(4) . . ?
C11 N1 C7 120.1(5) . . ?
C11 N1 Te1 124.6(3) . . ?
C7 N1 Te1 115.1(3) . . ?
C22 N2 C18 120.3(5) . . ?
C22 N2 Te2 125.0(4) . . ?
C18 N2 Te2 114.5(3) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 Te1 117.0(3) . . ?
C2 C1 Te1 122.2(4) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C7 118.1(4) . . ?
C5 C6 C7 122.1(5) . . ?
N1 C7 C8 120.5(4) . . ?
N1 C7 C6 114.0(4) . . ?
C8 C7 C6 125.5(4) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
N1 C11 C10 122.0(5) . . ?
N1 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C13 C12 C17 120.8(5) . . ?
C13 C12 Te2 122.6(4) . . ?
C17 C12 Te2 116.3(3) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C12 C17 C16 118.8(5) . . ?
C12 C17 C18 118.2(4) . . ?
C16 C17 C18 123.1(5) . . ?
N2 C18 C19 120.0(5) . . ?
N2 C18 C17 114.4(4) . . ?
C19 C18 C17 125.5(5) . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 N2 121.2(6) . . ?
C21 C22 H22A 119.4 . . ?
N2 C22 H22A 119.4 . . ?

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
C6 C1 C2 C3 0.3(7) . . . . ?
Te1 C1 C2 C3 -177.4(4) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
Te1 C1 C6 C5 179.3(3) . . . . ?
C2 C1 C6 C7 -179.7(4) . . . . ?
Te1 C1 C6 C7 -1.9(6) . . . . ?
C4 C5 C6 C1 -2.3(7) . . . . ?
C4 C5 C6 C7 178.9(4) . . . . ?
C11 N1 C7 C8 -1.9(7) . . . . ?
Te1 N1 C7 C8 -177.5(3) . . . . ?
C11 N1 C7 C6 177.3(4) . . . . ?
Te1 N1 C7 C6 1.7(5) . . . . ?
C1 C6 C7 N1 0.1(6) . . . . ?
C5 C6 C7 N1 178.8(4) . . . . ?
C1 C6 C7 C8 179.2(5) . . . . ?
C5 C6 C7 C8 -2.0(7) . . . . ?
N1 C7 C8 C9 1.5(7) . . . . ?
C6 C7 C8 C9 -177.6(5) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C7 N1 C11 C10 1.0(7) . . . . ?
Te1 N1 C11 C10 176.3(4) . . . . ?
C9 C10 C11 N1 0.2(8) . . . . ?
C17 C12 C13 C14 2.5(8) . . . . ?
Te2 C12 C13 C14 -172.0(4) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C13 C12 C17 C16 -1.4(7) . . . . ?
Te2 C12 C17 C16 173.4(4) . . . . ?
C13 C12 C17 C18 177.8(5) . . . . ?
Te2 C12 C17 C18 -7.4(6) . . . . ?
C15 C16 C17 C12 -0.5(8) . . . . ?
C15 C16 C17 C18 -179.7(5) . . . . ?
C22 N2 C18 C19 2.9(8) . . . . ?
Te2 N2 C18 C19 -171.3(5) . . . . ?
C22 N2 C18 C17 -175.5(5) . . . . ?
Te2 N2 C18 C17 10.3(6) . . . . ?
C12 C17 C18 N2 -2.4(7) . . . . ?
C16 C17 C18 N2 176.8(5) . . . . ?
C12 C17 C18 C19 179.3(6) . . . . ?
C16 C17 C18 C19 -1.5(9) . . . . ?
N2 C18 C19 C20 -0.7(10) . . . . ?
C17 C18 C19 C20 177.5(7) . . . . ?
C18 C19 C20 C21 -3.0(13) . . . . ?
C19 C20 C21 C22 4.6(14) . . . . ?
C20 C21 C22 N2 -2.4(12) . . . . ?
C18 N2 C22 C21 -1.4(9) . . . . ?
Te2 N2 C22 C21 172.2(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
_geom_hbond_publ_flag
O3 H3 O4 0.84 1.92 2.583(5) 135.0 . yes
O5 H5 O2 0.84 2.21 2.558(5) 105.1 . yes
C1M H1MA O2M 0.98 2.34 3.295(7) 163.1 1_545 yes
C2M H2MC O4 0.98 2.56 3.022(7) 108.7 . yes
C8 H8A O1 0.95 2.52 3.373(6) 148.8 3_666 yes
C10 H10A O2 0.95 2.66 3.175(6) 114.8 2_655 yes
C11 H11A O2 0.95 2.55 3.057(7) 113.2 . yes
C11 H11A O2 0.95 2.33 3.027(6) 130.1 2_655 yes
C22 H22A O4 0.95 2.64 3.106(7) 110.6 . yes

_refine_diff_density_max         0.832
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.193



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1944996'
loop_
_audit_author_name
_audit_author_address
'Rajesh Deka'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Cl3 N Te'
_chemical_formula_sum            'C11 H8 Cl3 N Te'
_chemical_formula_weight         388.13

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'
Cl Cl 0.1484 0.1585 '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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.8250(2)
_cell_length_b                   8.4104(3)
_cell_length_c                   22.4903(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1290.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5558
_cell_measurement_theta_min      2.5810
_cell_measurement_theta_max      29.6140

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8593
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2259
_reflns_number_gt                2068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2259
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.31672(7) 0.72043(7) 0.40605(2) 0.01954(16) Uani 1 1 d . . . . .
Cl1 Cl 0.0825(3) 0.9404(3) 0.39607(11) 0.0332(6) Uani 1 1 d . . . . .
Cl2 Cl 0.4906(3) 0.7995(3) 0.31255(9) 0.0282(5) Uani 1 1 d . . . . .
Cl3 Cl 0.1363(3) 0.6067(3) 0.49377(8) 0.0312(6) Uani 1 1 d . . . . .
N1 N 0.4899(9) 0.4878(7) 0.4063(3) 0.0190(15) Uani 1 1 d . . . . .
C1 C 0.1452(11) 0.5652(9) 0.3543(3) 0.0171(18) Uani 1 1 d . . . . .
C2 C -0.0374(11) 0.6053(11) 0.3304(3) 0.022(2) Uani 1 1 d . . . . .
H2A H -0.091642 0.707699 0.337316 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1376(11) 0.4958(10) 0.2970(3) 0.023(2) Uani 1 1 d . . . . .
H3A H -0.259823 0.524209 0.279797 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0640(12) 0.3454(11) 0.2879(4) 0.027(2) Uani 1 1 d . . . . .
H4A H -0.136149 0.270383 0.265166 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1154(11) 0.3039(11) 0.3120(3) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.167104 0.200589 0.305221 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2201(11) 0.4120(10) 0.3460(3) 0.0200(19) Uani 1 1 d . . . . .
C7 C 0.4097(11) 0.3708(10) 0.3744(4) 0.0195(19) Uani 1 1 d . . . . .
C8 C 0.4980(11) 0.2244(11) 0.3725(4) 0.028(2) Uani 1 1 d . . . . .
H8A H 0.442483 0.140613 0.349745 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6717(11) 0.2001(10) 0.4048(4) 0.033(2) Uani 1 1 d . . . . .
H9A H 0.734980 0.099549 0.403992 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7490(12) 0.3222(11) 0.4374(4) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.864961 0.306250 0.460040 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6579(11) 0.4685(11) 0.4373(3) 0.0233(19) Uani 1 1 d . . . . .
H11A H 0.712581 0.554916 0.458866 0.028 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 C1 2.104(7) . ?
Te N1 2.286(6) . ?
Te Cl1 2.455(2) . ?
Te Cl2 2.505(2) . ?
Te Cl3 2.515(2) . ?
N1 C7 1.336(10) . ?
N1 C11 1.351(9) . ?
C1 C6 1.398(11) . ?
C1 C2 1.399(10) . ?
C2 C3 1.372(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.484(10) . ?
C7 C8 1.371(12) . ?
C8 C9 1.405(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 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
C1 Te N1 76.0(3) . . ?
C1 Te Cl1 93.1(2) . . ?
N1 Te Cl1 169.07(17) . . ?
C1 Te Cl2 88.0(2) . . ?
N1 Te Cl2 89.11(17) . . ?
Cl1 Te Cl2 91.82(7) . . ?
C1 Te Cl3 85.7(2) . . ?
N1 Te Cl3 85.72(17) . . ?
Cl1 Te Cl3 92.26(7) . . ?
Cl2 Te Cl3 172.64(8) . . ?
C7 N1 C11 122.4(7) . . ?
C7 N1 Te 114.7(5) . . ?
C11 N1 Te 122.9(6) . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 Te 116.2(6) . . ?
C2 C1 Te 123.9(6) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 122.2(8) . . ?
C1 C6 C7 118.5(8) . . ?
N1 C7 C8 119.9(7) . . ?
N1 C7 C6 114.6(7) . . ?
C8 C7 C6 125.4(8) . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 119.6(8) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
N1 C11 C10 119.4(8) . . ?
N1 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?

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
C6 C1 C2 C3 -2.7(11) . . . . ?
Te C1 C2 C3 179.7(5) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C3 C4 C5 C6 1.0(12) . . . . ?
C4 C5 C6 C1 -1.8(11) . . . . ?
C4 C5 C6 C7 177.9(7) . . . . ?
C2 C1 C6 C5 2.7(11) . . . . ?
Te C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C7 -177.0(6) . . . . ?
Te C1 C6 C7 0.8(9) . . . . ?
C11 N1 C7 C8 0.2(12) . . . . ?
Te N1 C7 C8 -178.3(6) . . . . ?
C11 N1 C7 C6 177.0(7) . . . . ?
Te N1 C7 C6 -1.6(8) . . . . ?
C5 C6 C7 N1 -179.1(7) . . . . ?
C1 C6 C7 N1 0.6(10) . . . . ?
C5 C6 C7 C8 -2.5(12) . . . . ?
C1 C6 C7 C8 177.2(8) . . . . ?
N1 C7 C8 C9 0.4(12) . . . . ?
C6 C7 C8 C9 -175.9(7) . . . . ?
C7 C8 C9 C10 0.1(12) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C7 N1 C11 C10 -1.4(12) . . . . ?
Te N1 C11 C10 177.0(6) . . . . ?
C9 C10 C11 N1 1.9(12) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1944998'
loop_
_audit_author_name
_audit_author_address
'Rajesh Deka'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    Te1      --Cl1      .       14.6 s.u.  
RESPONSE: Cl1 is a terminal Cl attached to Te1 and thus has larger thermal
parameters.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor       O1MA     --H1MA     .     Please Check 
RESPONSE: This is part of a disordered solvent molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C22 H16 Cl3.73 N2 O Te2, C H4 O, 0.27(Cl)
;
_chemical_formula_sum            'C23 H20 Cl4 N2 O2 Te2'
_chemical_formula_weight         753.41

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'
Cl Cl 0.1484 0.1585 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.756(4)
_cell_length_b                   8.602(3)
_cell_length_c                   35.078(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.697(19)
_cell_angle_gamma                90
_cell_volume                     5281(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39415
_cell_measurement_theta_min      2.3230
_cell_measurement_theta_max      31.2490

_exptl_crystal_description       'elongated block'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.638
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56157
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4644
_reflns_number_gt                4528
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0216P)²+40.2018P] 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         4644
_refine_ls_number_parameters     311
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.42581(2) 2.73792(3) 0.59057(2) 0.02156(9) Uani 1 1 d . . . . .
Te2 Te 0.32872(2) 2.55828(3) 0.65702(2) 0.02170(9) Uani 1 1 d . . . . .
Cl1 Cl 0.52876(8) 2.91712(15) 0.62548(4) 0.0397(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33473(6) 2.53544(16) 0.55815(3) 0.0363(3) Uani 1 1 d . . . . .
Cl3 Cl 0.38964(14) 2.3422(4) 0.67072(8) 0.0737(11) Uani 0.730(6) 1 d . U P A 1
Cl3A Cl 0.3806(6) 2.2299(11) 0.6480(3) 0.098(3) Uani 0.270(6) 1 d . U P A 2
Cl4 Cl 0.27151(6) 2.85166(14) 0.64132(3) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.42176(16) 2.6392(4) 0.64083(8) 0.0254(7) Uani 1 1 d . . . . .
N1 N 0.4533(2) 2.7816(4) 0.52637(10) 0.0243(8) Uani 1 1 d . . . . .
N2 N 0.2424(2) 2.4546(4) 0.69738(10) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.5179(2) 2.5896(5) 0.58409(12) 0.0204(9) Uani 1 1 d . . . . .
C2 C 0.5459(2) 2.4867(5) 0.61315(12) 0.0254(10) Uani 1 1 d . . . . .
H2A H 0.522154 2.477419 0.635375 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6096(3) 2.3959(6) 0.60950(13) 0.0289(10) Uani 1 1 d . . . . .
H3A H 0.628740 2.323015 0.629093 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6449(3) 2.4119(6) 0.57759(13) 0.0279(10) Uani 1 1 d . . . . .
H4A H 0.688937 2.351982 0.575569 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6162(2) 2.5148(6) 0.54857(13) 0.0274(10) Uani 1 1 d . . . . .
H5A H 0.640946 2.524933 0.526691 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5516(2) 2.6043(5) 0.55085(12) 0.0215(9) Uani 1 1 d . . . . .
C7 C 0.5167(3) 2.7086(5) 0.51943(12) 0.0241(9) Uani 1 1 d . . . . .
C8 C 0.5428(3) 2.7307(5) 0.48463(13) 0.0284(10) Uani 1 1 d . . . . .
H8A H 0.588152 2.681107 0.479897 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5018(3) 2.8260(6) 0.45716(13) 0.0342(12) Uani 1 1 d . . . . .
H9A H 0.519191 2.843227 0.433347 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4357(3) 2.8964(6) 0.46388(14) 0.0347(12) Uani 1 1 d . . . . .
H10A H 0.406462 2.960167 0.444754 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4130(3) 2.8722(5) 0.49906(14) 0.0312(11) Uani 1 1 d . . . . .
H11A H 0.367666 2.920805 0.504161 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3659(2) 2.6459(5) 0.71326(11) 0.0205(9) Uani 1 1 d . . . . .
C13 C 0.4287(2) 2.7453(5) 0.71981(13) 0.0266(10) Uani 1 1 d . . . . .
H13A H 0.452684 2.778291 0.698953 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4556(3) 2.7952(6) 0.75705(14) 0.0323(11) Uani 1 1 d . . . . .
H14A H 0.498245 2.863468 0.761928 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4202(3) 2.7452(6) 0.78751(14) 0.0341(12) Uani 1 1 d . . . . .
H15A H 0.440136 2.776344 0.813213 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3563(3) 2.6509(6) 0.78062(13) 0.0300(10) Uani 1 1 d . . . . .
H16A H 0.331929 2.619797 0.801510 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3274(2) 2.6011(5) 0.74315(12) 0.0226(9) Uani 1 1 d . . . . .
C18 C 0.2591(2) 2.5014(5) 0.73427(12) 0.0225(9) Uani 1 1 d . . . . .
C19 C 0.2133(3) 2.4560(5) 0.76097(14) 0.0287(10) Uani 1 1 d . . . . .
H19A H 0.224260 2.490887 0.787010 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1516(3) 2.3589(6) 0.74873(15) 0.0344(11) Uani 1 1 d . . . . .
H20A H 0.119938 2.326397 0.766555 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1359(3) 2.3095(6) 0.71105(14) 0.0317(11) Uani 1 1 d . . . . .
H21A H 0.094124 2.241964 0.702523 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1829(2) 2.3611(5) 0.68559(13) 0.0274(10) Uani 1 1 d . . . . .
H22A H 0.172499 2.329065 0.659311 0.033 Uiso 1 1 calc R U . . .
O1MA O 0.2768(6) 3.0002(14) 0.5545(3) 0.134(4) Uiso 0.782(14) 1 d D U P B 1
H1MA H 0.244428 2.951198 0.538793 0.202 Uiso 0.782(14) 1 calc R U P B 1
C1MA C 0.2569(14) 3.138(3) 0.5557(7) 0.147(7) Uiso 0.782(14) 1 d D U P B 1
H1M1 H 0.214405 3.145617 0.570107 0.221 Uiso 0.782(14) 1 calc R U P B 1
H1M2 H 0.240603 3.176247 0.529281 0.221 Uiso 0.782(14) 1 calc R U P B 1
H1M3 H 0.300016 3.200026 0.568531 0.221 Uiso 0.782(14) 1 calc R U P B 1
O1MB O 0.2261(15) 3.185(3) 0.5899(7) 0.091(11) Uiso 0.218(14) 1 d D . P B 2
H1MB H 0.265130 3.189139 0.607107 0.136 Uiso 0.218(14) 1 calc R U P B 2
C1MB C 0.2443(18) 3.141(4) 0.5592(7) 0.032(7) Uiso 0.218(14) 1 d D . P B 2
H1M4 H 0.250189 3.230640 0.542792 0.048 Uiso 0.218(14) 1 calc R U P B 2
H1M5 H 0.204311 3.072125 0.545692 0.048 Uiso 0.218(14) 1 calc R U P B 2
H1M6 H 0.292655 3.083613 0.564647 0.048 Uiso 0.218(14) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.969(3) . ?
Te1 C1 2.117(4) . ?
Te1 N1 2.413(4) . ?
Te1 Cl2 2.5144(14) . ?
Te1 Cl1 2.5423(14) . ?
Te2 O1 1.963(3) . ?
Te2 C12 2.111(4) . ?
Te2 Cl3 2.163(3) . ?
Te2 N2 2.425(3) . ?
Te2 Cl4 2.7414(15) . ?
N1 C11 1.344(6) . ?
N1 C7 1.347(6) . ?
N2 C22 1.337(6) . ?
N2 C18 1.340(6) . ?
C1 C2 1.378(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.398(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.474(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.377(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(6) . ?
C12 C17 1.398(6) . ?
C13 C14 1.382(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.476(6) . ?
C18 C19 1.395(6) . ?
C19 C20 1.388(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
O1MA C1MA 1.24(2) . ?
O1MA H1MA 0.8400 . ?
C1MA H1M1 0.9800 . ?
C1MA H1M2 0.9800 . ?
C1MA H1M3 0.9800 . ?
O1MB C1MB 1.24(2) . ?
O1MB H1MB 0.8400 . ?
C1MB H1M4 0.9800 . ?
C1MB H1M5 0.9800 . ?
C1MB H1M6 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 Te1 C1 88.95(14) . . ?
O1 Te1 N1 161.18(13) . . ?
C1 Te1 N1 73.28(14) . . ?
O1 Te1 Cl2 89.34(10) . . ?
C1 Te1 Cl2 89.08(12) . . ?
N1 Te1 Cl2 84.34(9) . . ?
O1 Te1 Cl1 87.82(10) . . ?
C1 Te1 Cl1 84.90(12) . . ?
N1 Te1 Cl1 96.50(10) . . ?
Cl2 Te1 Cl1 173.38(5) . . ?
O1 Te2 C12 89.89(14) . . ?
O1 Te2 Cl3 87.43(12) . . ?
C12 Te2 Cl3 91.90(14) . . ?
O1 Te2 N2 160.89(12) . . ?
C12 Te2 N2 73.40(15) . . ?
Cl3 Te2 N2 84.02(11) . . ?
O1 Te2 Cl4 85.23(10) . . ?
C12 Te2 Cl4 84.62(12) . . ?
Cl3 Te2 Cl4 171.88(8) . . ?
N2 Te2 Cl4 101.93(9) . . ?
Te2 O1 Te1 124.85(15) . . ?
C11 N1 C7 120.2(4) . . ?
C11 N1 Te1 126.1(3) . . ?
C7 N1 Te1 113.8(3) . . ?
C22 N2 C18 120.9(4) . . ?
C22 N2 Te2 125.8(3) . . ?
C18 N2 Te2 113.3(3) . . ?
C2 C1 C6 121.5(4) . . ?
C2 C1 Te1 119.8(3) . . ?
C6 C1 Te1 118.7(3) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C7 122.6(4) . . ?
C1 C6 C7 119.5(4) . . ?
N1 C7 C8 120.5(4) . . ?
N1 C7 C6 114.0(4) . . ?
C8 C7 C6 125.4(4) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
N1 C11 C10 121.7(5) . . ?
N1 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C13 C12 C17 121.6(4) . . ?
C13 C12 Te2 119.2(3) . . ?
C17 C12 Te2 119.2(3) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 118.3(4) . . ?
C16 C17 C18 122.4(4) . . ?
C12 C17 C18 119.3(4) . . ?
N2 C18 C19 120.4(4) . . ?
N2 C18 C17 114.7(4) . . ?
C19 C18 C17 124.9(4) . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
N2 C22 C21 121.4(4) . . ?
N2 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C1MA O1MA H1MA 109.5 . . ?
O1MA C1MA H1M1 109.5 . . ?
O1MA C1MA H1M2 109.5 . . ?
H1M1 C1MA H1M2 109.5 . . ?
O1MA C1MA H1M3 109.5 . . ?
H1M1 C1MA H1M3 109.5 . . ?
H1M2 C1MA H1M3 109.5 . . ?
C1MB O1MB H1MB 109.5 . . ?
O1MB C1MB H1M4 109.5 . . ?
O1MB C1MB H1M5 109.5 . . ?
H1M4 C1MB H1M5 109.5 . . ?
O1MB C1MB H1M6 109.5 . . ?
H1M4 C1MB H1M6 109.5 . . ?
H1M5 C1MB H1M6 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(7) . . . . ?
Te1 C1 C2 C3 -176.2(3) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 1.8(7) . . . . ?
C4 C5 C6 C7 -176.3(4) . . . . ?
C2 C1 C6 C5 -2.2(6) . . . . ?
Te1 C1 C6 C5 174.7(3) . . . . ?
C2 C1 C6 C7 176.1(4) . . . . ?
Te1 C1 C6 C7 -7.0(5) . . . . ?
C11 N1 C7 C8 2.4(6) . . . . ?
Te1 N1 C7 C8 -175.7(3) . . . . ?
C11 N1 C7 C6 -175.7(4) . . . . ?
Te1 N1 C7 C6 6.2(5) . . . . ?
C5 C6 C7 N1 178.0(4) . . . . ?
C1 C6 C7 N1 -0.2(6) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C1 C6 C7 C8 -178.2(4) . . . . ?
N1 C7 C8 C9 -1.3(7) . . . . ?
C6 C7 C8 C9 176.6(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C7 N1 C11 C10 -1.5(7) . . . . ?
Te1 N1 C11 C10 176.4(4) . . . . ?
C9 C10 C11 N1 -0.5(7) . . . . ?
C17 C12 C13 C14 2.9(7) . . . . ?
Te2 C12 C13 C14 -176.3(3) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C16 -2.6(8) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C12 1.6(7) . . . . ?
C15 C16 C17 C18 -179.5(4) . . . . ?
C13 C12 C17 C16 -3.9(6) . . . . ?
Te2 C12 C17 C16 175.3(3) . . . . ?
C13 C12 C17 C18 177.2(4) . . . . ?
Te2 C12 C17 C18 -3.6(5) . . . . ?
C22 N2 C18 C19 -1.5(6) . . . . ?
Te2 N2 C18 C19 177.9(3) . . . . ?
C22 N2 C18 C17 178.6(4) . . . . ?
Te2 N2 C18 C17 -2.0(5) . . . . ?
C16 C17 C18 N2 -175.2(4) . . . . ?
C12 C17 C18 N2 3.7(6) . . . . ?
C16 C17 C18 C19 4.9(7) . . . . ?
C12 C17 C18 C19 -176.2(4) . . . . ?
N2 C18 C19 C20 1.4(7) . . . . ?
C17 C18 C19 C20 -178.6(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C18 N2 C22 C21 0.3(7) . . . . ?
Te2 N2 C22 C21 -179.0(3) . . . . ?
C20 C21 C22 N2 0.8(7) . . . . ?

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
_geom_hbond_publ_flag
C8 H8A Cl2 0.95 2.78 3.650(5) 152.2 5_6:6 yes
C19 H19A Cl4 0.95 2.85 3.775(5) 166.1 7_5:6 yes
C1MA^a H1M3^a Cl2 0.98 2.99 3.69(2) 129.4 1_565 yes
O1MB^b H1MB^b Cl3A^b 0.84 2.32 3.15(3) 170.3 1_565 yes

_refine_diff_density_max         1.146
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.134

