# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_7
_database_code_depnum_ccdc_archive 'CCDC 1893977'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-01-26 deposited with the CCDC.	2019-07-22 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 H38 N4 Te'
_chemical_formula_sum            'C24 H38 N4 Te'
_chemical_formula_weight         510.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.39820(17)
_cell_length_b                   29.1571(4)
_cell_length_c                   10.11713(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.042(2)
_cell_angle_gamma                90
_cell_volume                     2531.83(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5440
_cell_measurement_theta_min      3.0287
_cell_measurement_theta_max      75.2868

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    9.380
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            9872
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         75.469
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5094
_reflns_number_gt                4508
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0352P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5094
_refine_ls_number_parameters     338
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.047
_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 0.60993(2) 0.66668(2) 0.42158(2) 0.02349(7) Uani 1 1 d . . . . .
N1A N 0.1397(3) 0.61271(9) 0.4279(3) 0.0362(6) Uani 1 1 d . . . . .
N2A N 0.5366(3) 0.70504(9) 0.1049(3) 0.0318(5) Uani 1 1 d . . . . .
C1A C 0.4194(3) 0.63244(9) 0.2553(3) 0.0264(5) Uani 1 1 d . . . . .
C2A C 0.2998(3) 0.61161(9) 0.2830(3) 0.0295(5) Uani 1 1 d . . . . .
C3A C 0.1807(4) 0.58844(10) 0.1712(3) 0.0367(6) Uani 1 1 d . . . . .
H3AA H 0.100552 0.573834 0.190055 0.044 Uiso 1 1 calc R U . . .
C4A C 0.1780(4) 0.58647(11) 0.0334(3) 0.0409(7) Uani 1 1 d . . . . .
H4AA H 0.097814 0.570041 -0.041086 0.049 Uiso 1 1 calc R U . . .
C5A C 0.2931(4) 0.60864(11) 0.0049(3) 0.0375(7) Uani 1 1 d . . . . .
H5AA H 0.289044 0.608219 -0.090438 0.045 Uiso 1 1 calc R U . . .
C6A C 0.4144(4) 0.63150(10) 0.1141(3) 0.0308(6) Uani 1 1 d . . . . .
C7A C 0.2961(3) 0.61293(11) 0.4315(3) 0.0331(6) Uani 1 1 d . . . . .
H7AA H 0.353778 0.586081 0.487800 0.040 Uiso 1 1 calc R U . . .
H7AB H 0.350883 0.640874 0.482643 0.040 Uiso 1 1 calc R U . . .
C8A C 0.1511(4) 0.60869(15) 0.5761(4) 0.0504(9) Uani 1 1 d . . . . .
H8AA H 0.197140 0.578985 0.616455 0.076 Uiso 1 1 calc R U . . .
H8AB H 0.046798 0.610971 0.575566 0.076 Uiso 1 1 calc R U . . .
H8AC H 0.216868 0.633417 0.635439 0.076 Uiso 1 1 calc R U . . .
C9A C 0.0557(4) 0.65479(13) 0.3628(4) 0.0457(8) Uani 1 1 d . . . . .
H9AA H 0.042108 0.656625 0.261597 0.069 Uiso 1 1 calc R U . . .
H9AB H 0.115329 0.681396 0.416060 0.069 Uiso 1 1 calc R U . . .
H9AC H -0.046666 0.654552 0.366972 0.069 Uiso 1 1 calc R U . . .
C10A C 0.5388(4) 0.65541(11) 0.0814(3) 0.0340(6) Uani 1 1 d . . . . .
H10A H 0.642236 0.642900 0.144451 0.041 Uiso 1 1 calc R U . . .
H10B H 0.521305 0.649499 -0.020471 0.041 Uiso 1 1 calc R U . . .
C11A C 0.4080(4) 0.72618(12) -0.0154(4) 0.0418(7) Uani 1 1 d . . . . .
H11A H 0.399844 0.758566 0.006529 0.063 Uiso 1 1 calc R U . . .
H11B H 0.310660 0.710375 -0.030056 0.063 Uiso 1 1 calc R U . . .
H11C H 0.426962 0.723812 -0.103457 0.063 Uiso 1 1 calc R U . . .
C12A C 0.6838(4) 0.72609(12) 0.1241(3) 0.0388(7) Uani 1 1 d . . . . .
H12A H 0.680267 0.758955 0.142825 0.058 Uiso 1 1 calc R U . . .
H12B H 0.702026 0.721765 0.036200 0.058 Uiso 1 1 calc R U . . .
H12C H 0.768526 0.711746 0.206297 0.058 Uiso 1 1 calc R U . . .
N1B N 0.7912(3) 0.69777(8) 0.7242(3) 0.0292(5) Uani 1 1 d . . . . .
N2B N 0.7156(3) 0.51176(9) 0.3344(3) 0.0403(6) Uani 1 1 d . . . . .
C1B C 0.6986(8) 0.61180(12) 0.5639(7) 0.0211(14) Uani 0.501(5) 1 d G U P A 1
C2B C 0.7155(10) 0.61856(16) 0.7056(8) 0.0257(14) Uani 0.501(5) 1 d G U P A 1
C3B C 0.7622(9) 0.5825(2) 0.8038(5) 0.0295(13) Uani 0.501(5) 1 d G U P A 1
H3BA H 0.773710 0.587101 0.900614 0.035 Uiso 0.501(5) 1 calc R U P A 1
C4B C 0.7920(6) 0.53963(19) 0.7604(4) 0.0286(12) Uani 0.501(5) 1 d G U P A 1
H4BA H 0.823929 0.514972 0.827598 0.034 Uiso 0.501(5) 1 calc R U P A 1
C5B C 0.7751(6) 0.53287(12) 0.6188(4) 0.0252(10) Uani 0.501(5) 1 d G U P A 1
H5BA H 0.795536 0.503583 0.589173 0.030 Uiso 0.501(5) 1 calc R U P A 1
C6B C 0.7285(6) 0.56895(14) 0.5206(4) 0.0227(10) Uani 0.501(5) 1 d G U P A 1
C1C C 0.6655(8) 0.60690(13) 0.5692(7) 0.0218(14) Uani 0.499(5) 1 d G U P A 2
C2C C 0.7004(10) 0.61604(16) 0.7140(8) 0.0247(13) Uani 0.499(5) 1 d G U P A 2
C3C C 0.7377(9) 0.5803(2) 0.8133(5) 0.0313(14) Uani 0.499(5) 1 d G U P A 2
H3CA H 0.761545 0.586553 0.912270 0.038 Uiso 0.499(5) 1 calc R U P A 2
C4C C 0.7400(7) 0.53542(19) 0.7679(4) 0.0336(14) Uani 0.499(5) 1 d G U P A 2
H4CA H 0.765436 0.510997 0.835832 0.040 Uiso 0.499(5) 1 calc R U P A 2
C5C C 0.7051(7) 0.52628(12) 0.6232(5) 0.0315(12) Uani 0.499(5) 1 d G U P A 2
H5CA H 0.706645 0.495606 0.592132 0.038 Uiso 0.499(5) 1 calc R U P A 2
C6C C 0.6678(6) 0.56202(15) 0.5238(4) 0.0261(11) Uani 0.499(5) 1 d G U P A 2
C7B C 0.6960(3) 0.66493(9) 0.7623(3) 0.0282(5) Uani 1 1 d . U . . .
H7B1 H 0.725(4) 0.6643(12) 0.870(4) 0.030(9) Uiso 1 1 d . . . . .
H7B2 H 0.581(4) 0.6769(12) 0.711(4) 0.028(8) Uiso 1 1 d . . . . .
C8B C 0.7485(5) 0.74474(11) 0.7397(4) 0.0427(7) Uani 1 1 d . . . . .
H8BA H 0.809383 0.765881 0.707950 0.064 Uiso 1 1 calc R U . . .
H8BB H 0.769980 0.750729 0.841351 0.064 Uiso 1 1 calc R U . . .
H8BC H 0.637213 0.749263 0.680122 0.064 Uiso 1 1 calc R U . . .
C9B C 0.9569(4) 0.68981(14) 0.8100(4) 0.0459(8) Uani 1 1 d . . . . .
H9BA H 1.018161 0.712057 0.782479 0.069 Uiso 1 1 calc R U . . .
H9BB H 0.984165 0.658665 0.792249 0.069 Uiso 1 1 calc R U . . .
H9BC H 0.979625 0.693378 0.912997 0.069 Uiso 1 1 calc R U . . .
C10B C 0.7418(6) 0.56240(18) 0.3758(6) 0.0261(11) Uani 0.501(5) 1 d . U P A 1
H10C H 0.662805 0.581370 0.300067 0.031 Uiso 0.501(5) 1 calc R U P A 1
H10D H 0.846310 0.572030 0.384651 0.031 Uiso 0.501(5) 1 calc R U P A 1
C11B C 0.7677(8) 0.5106(2) 0.2044(7) 0.0391(14) Uani 0.501(5) 1 d . U P A 1
H11D H 0.753671 0.479572 0.163927 0.059 Uiso 0.501(5) 1 calc R U P A 1
H11E H 0.877665 0.519353 0.239352 0.059 Uiso 0.501(5) 1 calc R U P A 1
H11F H 0.704058 0.532196 0.129377 0.059 Uiso 0.501(5) 1 calc R U P A 1
C12B C 0.5546(7) 0.5016(2) 0.2749(8) 0.0417(14) Uani 0.501(5) 1 d . U P A 1
H12D H 0.515962 0.502736 0.351346 0.063 Uiso 0.501(5) 1 calc R U P A 1
H12E H 0.537518 0.470918 0.231918 0.063 Uiso 0.501(5) 1 calc R U P A 1
H12F H 0.498642 0.524267 0.200033 0.063 Uiso 0.501(5) 1 calc R U P A 1
C10C C 0.6364(6) 0.55024(18) 0.3667(6) 0.0274(11) Uani 0.499(5) 1 d . U P A 2
H10E H 0.523058 0.544804 0.314805 0.033 Uiso 0.499(5) 1 calc R U P A 2
H10F H 0.660946 0.577917 0.323229 0.033 Uiso 0.499(5) 1 calc R U P A 2
C11C C 0.8807(7) 0.5147(2) 0.4025(9) 0.0463(17) Uani 0.499(5) 1 d . U P A 2
H11G H 0.913097 0.522102 0.505202 0.069 Uiso 0.499(5) 1 calc R U P A 2
H11H H 0.916765 0.538801 0.355940 0.069 Uiso 0.499(5) 1 calc R U P A 2
H11I H 0.926202 0.485263 0.393432 0.069 Uiso 0.499(5) 1 calc R U P A 2
C12C C 0.6470(9) 0.4978(2) 0.1928(8) 0.0429(15) Uani 0.499(5) 1 d . U P A 2
H12G H 0.535233 0.493181 0.165021 0.064 Uiso 0.499(5) 1 calc R U P A 2
H12H H 0.694385 0.468908 0.181687 0.064 Uiso 0.499(5) 1 calc R U P A 2
H12I H 0.662503 0.521269 0.130659 0.064 Uiso 0.499(5) 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 C1B 2.086(4) . ?
Te C1A 2.140(3) . ?
Te C1C 2.215(4) . ?
Te N1B 2.974(2) . ?
Te N2A 3.192(3) . ?
N1A C7A 1.456(4) . ?
N1A C9A 1.463(5) . ?
N1A C8A 1.463(4) . ?
N2A C12A 1.452(4) . ?
N2A C11A 1.457(4) . ?
N2A C10A 1.468(4) . ?
C1A C2A 1.403(4) . ?
C1A C6A 1.410(4) . ?
C2A C3A 1.399(4) . ?
C2A C7A 1.517(4) . ?
C3A C4A 1.385(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.392(4) . ?
C5A H5AA 0.9500 . ?
C6A C10A 1.509(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N1B C8B 1.453(4) . ?
N1B C9B 1.460(4) . ?
N1B C7B 1.466(3) . ?
N2B C12C 1.372(7) . ?
N2B C12B 1.413(7) . ?
N2B C11C 1.421(7) . ?
N2B C10C 1.455(5) . ?
N2B C10B 1.527(6) . ?
N2B C11B 1.580(6) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C7B 1.509(4) . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5BA 0.9500 . ?
C6B C10B 1.532(6) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C C7B 1.513(4) . ?
C3C C4C 1.3900 . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.3900 . ?
C5C H5CA 0.9500 . ?
C6C C10C 1.533(7) . ?
C7B H7B1 1.01(4) . ?
C7B H7B2 1.05(4) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 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
C1B Te C1A 98.98(19) . . ?
C1A Te C1C 93.16(18) . . ?
C1B Te N1B 67.85(17) . . ?
C1A Te N1B 153.71(9) . . ?
C1C Te N1B 70.55(17) . . ?
C1B Te N2A 145.47(16) . . ?
C1A Te N2A 66.73(9) . . ?
C1C Te N2A 147.96(16) . . ?
N1B Te N2A 136.47(7) . . ?
C7A N1A C9A 111.2(2) . . ?
C7A N1A C8A 108.9(3) . . ?
C9A N1A C8A 109.3(3) . . ?
C12A N2A C11A 110.7(3) . . ?
C12A N2A C10A 111.3(2) . . ?
C11A N2A C10A 110.0(2) . . ?
C12A N2A Te 102.10(17) . . ?
C11A N2A Te 138.83(19) . . ?
C10A N2A Te 78.82(15) . . ?
C2A C1A C6A 119.7(3) . . ?
C2A C1A Te 121.8(2) . . ?
C6A C1A Te 118.5(2) . . ?
C3A C2A C1A 119.3(3) . . ?
C3A C2A C7A 118.6(3) . . ?
C1A C2A C7A 122.0(3) . . ?
C4A C3A C2A 121.0(3) . . ?
C4A C3A H3AA 119.5 . . ?
C2A C3A H3AA 119.5 . . ?
C3A C4A C5A 119.6(3) . . ?
C3A C4A H4AA 120.2 . . ?
C5A C4A H4AA 120.2 . . ?
C4A C5A C6A 120.9(3) . . ?
C4A C5A H5AA 119.5 . . ?
C6A C5A H5AA 119.5 . . ?
C5A C6A C1A 119.4(3) . . ?
C5A C6A C10A 120.3(3) . . ?
C1A C6A C10A 120.3(3) . . ?
N1A C7A C2A 114.0(2) . . ?
N1A C7A H7AA 108.8 . . ?
C2A C7A H7AA 108.8 . . ?
N1A C7A H7AB 108.8 . . ?
C2A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
N1A C8A H8AA 109.5 . . ?
N1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A H9AA 109.5 . . ?
N1A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
N1A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N2A C10A C6A 110.9(2) . . ?
N2A C10A H10A 109.5 . . ?
C6A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
C6A C10A H10B 109.5 . . ?
H10A C10A H10B 108.0 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8B N1B C9B 111.1(3) . . ?
C8B N1B C7B 111.2(2) . . ?
C9B N1B C7B 110.9(2) . . ?
C8B N1B Te 109.30(19) . . ?
C9B N1B Te 126.1(2) . . ?
C7B N1B Te 85.21(15) . . ?
C12C N2B C11C 118.7(5) . . ?
C12C N2B C10C 113.4(4) . . ?
C11C N2B C10C 113.7(4) . . ?
C12B N2B C10B 110.1(4) . . ?
C12B N2B C11B 106.4(4) . . ?
C10B N2B C11B 100.3(4) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Te 116.6(3) . . ?
C6B C1B Te 123.1(3) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C7B 122.6(5) . . ?
C3B C2B C7B 117.3(5) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C10B 117.7(3) . . ?
C1B C6B C10B 121.3(3) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C Te 116.7(3) . . ?
C6C C1C Te 123.3(3) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C C7B 119.7(5) . . ?
C3C C2C C7B 120.3(5) . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3CA 120.0 . . ?
C2C C3C H3CA 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C10C 117.9(4) . . ?
C1C C6C C10C 122.1(4) . . ?
N1B C7B C2B 107.7(4) . . ?
N1B C7B C2C 115.5(4) . . ?
N1B C7B H7B1 112(2) . . ?
C2B C7B H7B1 112(2) . . ?
C2C C7B H7B1 107(2) . . ?
N1B C7B H7B2 105.4(19) . . ?
C2B C7B H7B2 112(2) . . ?
C2C C7B H7B2 108(2) . . ?
H7B1 C7B H7B2 108(3) . . ?
N1B C8B H8BA 109.5 . . ?
N1B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
N1B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B H9BA 109.5 . . ?
N1B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
N1B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N2B C10B C6B 108.4(4) . . ?
N2B C10B H10C 110.0 . . ?
C6B C10B H10C 110.0 . . ?
N2B C10B H10D 110.0 . . ?
C6B C10B H10D 110.0 . . ?
H10C C10B H10D 108.4 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C10C C6C 120.3(4) . . ?
N2B C10C H10E 107.2 . . ?
C6C C10C H10E 107.2 . . ?
N2B C10C H10F 107.2 . . ?
C6C C10C H10F 107.2 . . ?
H10E C10C H10F 106.9 . . ?
N2B C11C H11G 109.5 . . ?
N2B C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
N2B C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
N2B C12C H12G 109.5 . . ?
N2B C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
N2B C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 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
C6A C1A C2A C3A 2.8(4) . . . . ?
Te C1A C2A C3A -178.0(2) . . . . ?
C6A C1A C2A C7A -177.9(3) . . . . ?
Te C1A C2A C7A 1.4(4) . . . . ?
C1A C2A C3A C4A -1.1(4) . . . . ?
C7A C2A C3A C4A 179.5(3) . . . . ?
C2A C3A C4A C5A -1.4(5) . . . . ?
C3A C4A C5A C6A 2.3(5) . . . . ?
C4A C5A C6A C1A -0.6(4) . . . . ?
C4A C5A C6A C10A 179.9(3) . . . . ?
C2A C1A C6A C5A -2.0(4) . . . . ?
Te C1A C6A C5A 178.8(2) . . . . ?
C2A C1A C6A C10A 177.5(2) . . . . ?
Te C1A C6A C10A -1.8(3) . . . . ?
C9A N1A C7A C2A -66.1(3) . . . . ?
C8A N1A C7A C2A 173.5(3) . . . . ?
C3A C2A C7A N1A -31.5(4) . . . . ?
C1A C2A C7A N1A 149.1(3) . . . . ?
C12A N2A C10A C6A 159.8(2) . . . . ?
C11A N2A C10A C6A -77.1(3) . . . . ?
Te N2A C10A C6A 61.1(2) . . . . ?
C5A C6A C10A N2A 116.5(3) . . . . ?
C1A C6A C10A N2A -63.0(3) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Te C1B C2B C3B 174.9(4) . . . . ?
C6B C1B C2B C7B 175.6(7) . . . . ?
Te C1B C2B C7B -9.5(5) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C4B -175.8(6) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C10B 168.5(4) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Te C1B C6B C5B -174.6(4) . . . . ?
C2B C1B C6B C10B -168.1(5) . . . . ?
Te C1B C6B C10B 17.3(5) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
Te C1C C2C C3C -179.5(4) . . . . ?
C6C C1C C2C C7B -179.4(7) . . . . ?
Te C1C C2C C7B 1.1(5) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C7B C2C C3C C4C 179.4(7) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C C10C 177.7(4) . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
Te C1C C6C C5C 179.5(4) . . . . ?
C2C C1C C6C C10C -177.6(5) . . . . ?
Te C1C C6C C10C 1.9(6) . . . . ?
C8B N1B C7B C2B 164.8(4) . . . . ?
C9B N1B C7B C2B -71.0(4) . . . . ?
Te N1B C7B C2B 55.9(4) . . . . ?
C8B N1B C7B C2C 164.8(4) . . . . ?
C9B N1B C7B C2C -71.0(5) . . . . ?
Te N1B C7B C2C 55.9(4) . . . . ?
C1B C2B C7B N1B -49.9(5) . . . . ?
C3B C2B C7B N1B 125.8(3) . . . . ?
C1C C2C C7B N1B -54.3(6) . . . . ?
C3C C2C C7B N1B 126.4(3) . . . . ?
C12B N2B C10B C6B 79.3(5) . . . . ?
C11B N2B C10B C6B -168.9(4) . . . . ?
C5B C6B C10B N2B 31.8(5) . . . . ?
C1B C6B C10B N2B -159.8(3) . . . . ?
C12C N2B C10C C6C 163.4(5) . . . . ?
C11C N2B C10C C6C -57.0(7) . . . . ?
C5C C6C C10C N2B -31.1(6) . . . . ?
C1C C6C C10C N2B 146.5(4) . . . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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 1893980'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-01-26 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C12 H19 Cl3 N2 Pd Te'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H19 Cl3 N2 Pd Te'
_chemical_formula_sum            'C12 H19 Cl3 N2 Pd Te'
_chemical_formula_weight         531.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.8060(18)
_cell_length_b                   13.281(3)
_cell_length_c                   14.315(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                90
_cell_volume                     1674.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3489
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      31.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.284
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            12723
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3058
_reflns_number_gt                2682
_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       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3058
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Pd1 Pd 0.60412(2) 0.71169(2) 0.91335(2) 0.00968(6) Uani 1 1 d . . . . .
Te1 Te 0.49493(2) 0.70668(2) 0.75086(2) 0.00988(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43866(6) 0.84648(4) 0.92260(5) 0.01582(14) Uani 1 1 d . . . . .
Cl2 Cl 0.76175(6) 0.57554(4) 0.89333(5) 0.01819(15) Uani 1 1 d . . . . .
Cl3 Cl 0.68262(6) 0.73276(4) 1.06984(5) 0.01668(14) Uani 1 1 d . . . . .
N1 N 0.7181(2) 0.74512(14) 0.67162(15) 0.0137(5) Uani 1 1 d . . . . .
N2 N 0.29765(19) 0.59610(13) 0.79202(15) 0.0117(5) Uani 1 1 d . . . . .
C1 C 0.5422(2) 0.57597(15) 0.67726(18) 0.0103(5) Uani 1 1 d . . . . .
C2 C 0.6829(2) 0.56623(16) 0.63534(18) 0.0116(5) Uani 1 1 d . . . . .
C3 C 0.7086(2) 0.48266(16) 0.58040(18) 0.0140(5) Uani 1 1 d . . . . .
H3A H 0.803871 0.473735 0.551038 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5939(2) 0.41157(16) 0.56837(18) 0.0139(5) Uani 1 1 d . . . . .
H4A H 0.612074 0.354017 0.530692 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4533(2) 0.42302(15) 0.61034(18) 0.0135(6) Uani 1 1 d . . . . .
H5A H 0.376524 0.373585 0.601433 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4257(2) 0.50662(16) 0.66505(17) 0.0106(5) Uani 1 1 d . . . . .
C7 C 0.7981(2) 0.64658(15) 0.65728(19) 0.0143(5) Uani 1 1 d . . . . .
H7A H 0.855971 0.628291 0.714473 0.017 Uiso 1 1 calc R U . . .
H7B H 0.870429 0.652643 0.605155 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2740(2) 0.53305(16) 0.70725(19) 0.0133(5) Uani 1 1 d . . . . .
H8A H 0.211278 0.570268 0.660970 0.016 Uiso 1 1 calc R U . . .
H8B H 0.219303 0.470615 0.724099 0.016 Uiso 1 1 calc R U . . .
C9 C 0.8189(3) 0.81537(17) 0.7234(2) 0.0206(6) Uani 1 1 d . . . . .
H9A H 0.912465 0.825650 0.688269 0.031 Uiso 1 1 calc R U . . .
H9B H 0.843771 0.786911 0.784859 0.031 Uiso 1 1 calc R U . . .
H9C H 0.767008 0.880039 0.731388 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6710(3) 0.78974(16) 0.58117(19) 0.0182(6) Uani 1 1 d . . . . .
H10A H 0.760919 0.801956 0.543046 0.027 Uiso 1 1 calc R U . . .
H10B H 0.618410 0.853584 0.592263 0.027 Uiso 1 1 calc R U . . .
H10C H 0.602530 0.743257 0.548274 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1589(2) 0.65441(17) 0.8146(2) 0.0169(6) Uani 1 1 d . . . . .
H11A H 0.076214 0.607883 0.829487 0.025 Uiso 1 1 calc R U . . .
H11B H 0.129300 0.695835 0.760763 0.025 Uiso 1 1 calc R U . . .
H11C H 0.179540 0.697992 0.868526 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3422(2) 0.53203(16) 0.87275(19) 0.0156(6) Uani 1 1 d . . . . .
H12A H 0.259295 0.485469 0.887048 0.023 Uiso 1 1 calc R U . . .
H12B H 0.363151 0.574745 0.927212 0.023 Uiso 1 1 calc R U . . .
H12C H 0.433512 0.493582 0.857306 0.023 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
Pd1 Cl2 2.2995(6) . ?
Pd1 Cl1 2.3128(6) . ?
Pd1 Cl3 2.3537(9) . ?
Pd1 Te1 2.5079(7) . ?
Te1 C1 2.075(2) . ?
Te1 N1 2.3368(19) . ?
Te1 N2 2.3548(17) . ?
N1 C10 1.479(3) . ?
N1 C9 1.481(3) . ?
N1 C7 1.501(3) . ?
N2 C12 1.484(3) . ?
N2 C11 1.486(3) . ?
N2 C8 1.487(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.503(3) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C8 1.514(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cl2 Pd1 Cl1 175.81(3) . . ?
Cl2 Pd1 Cl3 92.34(3) . . ?
Cl1 Pd1 Cl3 91.84(3) . . ?
Cl2 Pd1 Te1 95.12(2) . . ?
Cl1 Pd1 Te1 80.70(2) . . ?
Cl3 Pd1 Te1 172.477(15) . . ?
C1 Te1 N1 76.21(8) . . ?
C1 Te1 N2 76.00(8) . . ?
N1 Te1 N2 152.20(6) . . ?
C1 Te1 Pd1 114.58(7) . . ?
N1 Te1 Pd1 97.39(6) . . ?
N2 Te1 Pd1 93.48(6) . . ?
C10 N1 C9 110.27(19) . . ?
C10 N1 C7 110.9(2) . . ?
C9 N1 C7 109.80(18) . . ?
C10 N1 Te1 106.45(14) . . ?
C9 N1 Te1 113.39(15) . . ?
C7 N1 Te1 105.91(13) . . ?
C12 N2 C11 109.88(18) . . ?
C12 N2 C8 110.24(17) . . ?
C11 N2 C8 111.29(18) . . ?
C12 N2 Te1 111.29(13) . . ?
C11 N2 Te1 109.90(13) . . ?
C8 N2 Te1 104.13(13) . . ?
C2 C1 C6 123.0(2) . . ?
C2 C1 Te1 118.85(15) . . ?
C6 C1 Te1 117.82(16) . . ?
C3 C2 C1 118.30(19) . . ?
C3 C2 C7 125.11(19) . . ?
C1 C2 C7 116.5(2) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C8 125.03(19) . . ?
C1 C6 C8 116.76(19) . . ?
N1 C7 C2 109.34(17) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C6 109.87(17) . . ?
N2 C8 H8A 109.7 . . ?
C6 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
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 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 -1.2(4) . . . . ?
Te1 C1 C2 C3 -174.91(18) . . . . ?
C6 C1 C2 C7 -178.7(2) . . . . ?
Te1 C1 C2 C7 7.6(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 177.5(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C8 174.1(2) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
Te1 C1 C6 C5 175.34(17) . . . . ?
C2 C1 C6 C8 -173.9(2) . . . . ?
Te1 C1 C6 C8 -0.2(3) . . . . ?
C10 N1 C7 C2 -77.0(2) . . . . ?
C9 N1 C7 C2 160.9(2) . . . . ?
Te1 N1 C7 C2 38.1(2) . . . . ?
C3 C2 C7 N1 150.0(2) . . . . ?
C1 C2 C7 N1 -32.7(3) . . . . ?
C12 N2 C8 C6 -79.1(2) . . . . ?
C11 N2 C8 C6 158.68(18) . . . . ?
Te1 N2 C8 C6 40.34(19) . . . . ?
C5 C6 C8 N2 154.6(2) . . . . ?
C1 C6 C8 N2 -30.2(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
_geom_hbond_publ_flag
C7 H7A Cl2 0.99 2.79 3.526(3) 131.7 . yes
C7 H7B Cl1 0.99 2.69 3.595(3) 152.4 4_675 yes
C8 H8A Cl3 0.99 2.93 3.762(3) 142.0 4_575 yes
C11 H11A Cl2 0.98 2.96 3.832(2) 149.2 1_455 yes
C11 H11B Cl3 0.98 2.94 3.819(3) 150.5 4_575 yes

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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 1893982'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-01-26 deposited with the CCDC.	2019-07-22 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         '2(C24 H38 Cl2 N4 Pd Te), C H2 Cl2'
_chemical_formula_sum            'C49 H78 Cl6 N8 Pd2 Te2'
_chemical_formula_weight         1459.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Pd Pd -0.9988 1.0072 '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                   9.3657(2)
_cell_length_b                   18.9012(3)
_cell_length_c                   16.6559(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.849(2)
_cell_angle_gamma                90
_cell_volume                     2862.76(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20221
_cell_measurement_theta_min      2.1690
_cell_measurement_theta_max      31.1900

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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 rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29902
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         31.173
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8483
_reflns_number_gt                7888
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0211P)²+1.8181P] 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         8483
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.38180(2) 0.62562(2) 0.23428(2) 0.01020(3) Uani 1 1 d . . . . .
Pd1 Pd 0.20850(2) 0.73038(2) 0.19079(2) 0.01002(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17657(4) 0.68235(2) 0.05979(2) 0.01777(7) Uani 1 1 d . . . . .
Cl2 Cl 0.05642(4) 0.82817(2) 0.13354(2) 0.01785(7) Uani 1 1 d . . . . .
N1 N 0.56982(15) 0.51032(7) 0.34905(9) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.58078(15) 0.71556(7) 0.15800(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.21335(14) 0.76692(6) 0.31218(8) 0.0113(2) Uani 1 1 d . . . . .
N4 N 0.14797(15) 0.52274(7) 0.16709(8) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.56832(16) 0.66818(8) 0.32483(9) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.63252(16) 0.63232(8) 0.39885(9) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.74691(16) 0.66501(8) 0.45649(9) 0.0152(3) Uani 1 1 d . . . . .
H3A H 0.791331 0.640705 0.506111 0.018 Uiso 1 1 calc R U . . .
C4 C 0.79705(17) 0.73196(9) 0.44305(10) 0.0176(3) Uani 1 1 d . . . . .
H4A H 0.869797 0.754814 0.484516 0.021 Uiso 1 1 calc R U . . .
C5 C 0.73901(17) 0.76494(8) 0.36791(10) 0.0159(3) Uani 1 1 d . . . . .
H5A H 0.775400 0.810018 0.357244 0.019 Uiso 1 1 calc R U . . .
C6 C 0.62798(16) 0.73305(8) 0.30763(9) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.58834(17) 0.55899(8) 0.41917(9) 0.0154(3) Uani 1 1 d . . . . .
H7A H 0.664374 0.539971 0.466061 0.019 Uiso 1 1 calc R U . . .
H7B H 0.494795 0.561835 0.436812 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7060(2) 0.50316(9) 0.32140(12) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.689270 0.471793 0.273191 0.039 Uiso 1 1 calc R U . . .
H8B H 0.782860 0.483087 0.366142 0.039 Uiso 1 1 calc R U . . .
H8C H 0.737217 0.549792 0.306326 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5264(2) 0.44090(9) 0.37386(12) 0.0271(4) Uani 1 1 d . . . . .
H9A H 0.512561 0.408201 0.326964 0.041 Uiso 1 1 calc R U . . .
H9B H 0.434142 0.445273 0.391436 0.041 Uiso 1 1 calc R U . . .
H9C H 0.603444 0.422688 0.419816 0.041 Uiso 1 1 calc R U . . .
C10 C 0.58110(17) 0.76710(8) 0.22375(10) 0.0154(3) Uani 1 1 d . . . . .
H10A H 0.481260 0.787229 0.216614 0.019 Uiso 1 1 calc R U . . .
H10B H 0.649207 0.806275 0.219734 0.019 Uiso 1 1 calc R U . . .
C11 C 0.72905(19) 0.68812(10) 0.16281(11) 0.0231(3) Uani 1 1 d . . . . .
H11A H 0.766765 0.665511 0.216665 0.035 Uiso 1 1 calc R U . . .
H11B H 0.794104 0.727184 0.156229 0.035 Uiso 1 1 calc R U . . .
H11C H 0.725366 0.653321 0.118738 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5245(2) 0.75007(11) 0.07777(10) 0.0244(4) Uani 1 1 d . . . . .
H12A H 0.425320 0.768222 0.074649 0.037 Uiso 1 1 calc R U . . .
H12B H 0.521137 0.715698 0.033300 0.037 Uiso 1 1 calc R U . . .
H12C H 0.589491 0.789335 0.071763 0.037 Uiso 1 1 calc R U . . .
C13 C 0.25827(16) 0.59842(8) 0.32271(9) 0.0118(3) Uani 1 1 d . . . . .
C14 C 0.23657(16) 0.64793(8) 0.38131(9) 0.0121(3) Uani 1 1 d . . . . .
C15 C 0.15417(18) 0.62857(8) 0.43743(10) 0.0170(3) Uani 1 1 d . . . . .
H15A H 0.140878 0.661277 0.478334 0.020 Uiso 1 1 calc R U . . .
C16 C 0.09162(19) 0.56177(9) 0.43368(11) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.038077 0.548491 0.473076 0.026 Uiso 1 1 calc R U . . .
C17 C 0.10672(18) 0.51423(9) 0.37283(11) 0.0201(3) Uani 1 1 d . . . . .
H17A H 0.060701 0.469189 0.369652 0.024 Uiso 1 1 calc R U . . .
C18 C 0.18901(17) 0.53215(8) 0.31630(10) 0.0156(3) Uani 1 1 d . . . . .
C19 C 0.29303(16) 0.72263(7) 0.38421(9) 0.0118(3) Uani 1 1 d . . . . .
H19A H 0.399001 0.721555 0.384893 0.014 Uiso 1 1 calc R U . . .
H19B H 0.282848 0.745149 0.436213 0.014 Uiso 1 1 calc R U . . .
C20 C 0.27978(18) 0.83857(8) 0.32526(10) 0.0169(3) Uani 1 1 d . . . . .
H20A H 0.270585 0.857034 0.378775 0.025 Uiso 1 1 calc R U . . .
H20B H 0.228614 0.870173 0.281015 0.025 Uiso 1 1 calc R U . . .
H20C H 0.383992 0.835812 0.324626 0.025 Uiso 1 1 calc R U . . .
C21 C 0.05733(17) 0.77238(8) 0.31845(10) 0.0153(3) Uani 1 1 d . . . . .
H21A H 0.054665 0.789474 0.373623 0.023 Uiso 1 1 calc R U . . .
H21B H 0.010734 0.725699 0.309241 0.023 Uiso 1 1 calc R U . . .
H21C H 0.004187 0.805549 0.276610 0.023 Uiso 1 1 calc R U . . .
C22 C 0.19451(18) 0.48373(8) 0.24490(10) 0.0183(3) Uani 1 1 d . . . . .
H22A H 0.295883 0.465810 0.251027 0.022 Uiso 1 1 calc R U . . .
H22B H 0.128734 0.442695 0.244712 0.022 Uiso 1 1 calc R U . . .
C23 C -0.00816(19) 0.54171(10) 0.14942(12) 0.0256(4) Uani 1 1 d . . . . .
H23A H -0.033455 0.570573 0.099131 0.038 Uiso 1 1 calc R U . . .
H23B H -0.027549 0.568679 0.195930 0.038 Uiso 1 1 calc R U . . .
H23C H -0.067891 0.498548 0.141378 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1802(2) 0.48403(10) 0.09797(11) 0.0281(4) Uani 1 1 d . . . . .
H24A H 0.285057 0.472078 0.110578 0.042 Uiso 1 1 calc R U . . .
H24B H 0.155560 0.513462 0.048118 0.042 Uiso 1 1 calc R U . . .
H24C H 0.121779 0.440486 0.088666 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl 0.5923(2) 0.50922(10) 0.09931(9) 0.0373(3) Uani 0.5 1 d . . P A -1
Cl2S Cl 0.4057(2) 0.49777(11) -0.06746(10) 0.0376(4) Uani 0.5 1 d . . P A -1
C1S C 0.4828(4) 0.5554(2) 0.0146(2) 0.0286(8) Uani 0.5 1 d . . P A -1
H1SA H 0.402944 0.580427 0.032580 0.034 Uiso 0.5 1 calc R U P A -1
H1SB H 0.543759 0.591317 -0.004886 0.034 Uiso 0.5 1 calc R U P A -1


_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 C13 2.1420(15) . ?
Te1 C1 2.1707(14) . ?
Te1 Pd1 2.55287(14) . ?
Te1 N4 2.9423(13) . ?
Te1 N2 3.0184(14) . ?
Te1 N1 3.1454(13) . ?
Pd1 N3 2.1266(12) . ?
Pd1 Cl1 2.3156(4) . ?
Pd1 Cl2 2.3883(4) . ?
N1 C9 1.462(2) . ?
N1 C8 1.463(2) . ?
N1 C7 1.464(2) . ?
N2 C10 1.465(2) . ?
N2 C11 1.466(2) . ?
N2 C12 1.467(2) . ?
N3 C20 1.4845(19) . ?
N3 C21 1.493(2) . ?
N3 C19 1.5061(18) . ?
N4 C24 1.456(2) . ?
N4 C22 1.464(2) . ?
N4 C23 1.465(2) . ?
C1 C6 1.405(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.400(2) . ?
C2 C7 1.508(2) . ?
C3 C4 1.386(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5A 0.9500 . ?
C6 C10 1.505(2) . ?
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 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(2) . ?
C13 C18 1.403(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.504(2) . ?
C15 C16 1.387(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.394(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.511(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1S C1S 1.764(4) . ?
Cl2S C1S 1.762(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
C13 Te1 C1 95.07(5) . . ?
C13 Te1 Pd1 88.28(4) . . ?
C1 Te1 Pd1 105.13(4) . . ?
C13 Te1 N4 68.13(5) . . ?
C1 Te1 N4 155.66(5) . . ?
Pd1 Te1 N4 92.29(3) . . ?
C13 Te1 N2 156.09(5) . . ?
C1 Te1 N2 66.95(5) . . ?
Pd1 Te1 N2 81.86(3) . . ?
N4 Te1 N2 133.67(4) . . ?
C13 Te1 N1 74.44(5) . . ?
C1 Te1 N1 66.05(5) . . ?
Pd1 Te1 N1 159.28(3) . . ?
N4 Te1 N1 91.76(4) . . ?
N2 Te1 N1 109.50(4) . . ?
N3 Pd1 Cl1 172.60(4) . . ?
N3 Pd1 Cl2 90.19(3) . . ?
Cl1 Pd1 Cl2 89.828(14) . . ?
N3 Pd1 Te1 96.59(3) . . ?
Cl1 Pd1 Te1 83.866(10) . . ?
Cl2 Pd1 Te1 172.502(11) . . ?
C9 N1 C8 109.17(14) . . ?
C9 N1 C7 109.05(14) . . ?
C8 N1 C7 111.33(13) . . ?
C9 N1 Te1 129.82(10) . . ?
C8 N1 Te1 106.04(10) . . ?
C7 N1 Te1 89.52(8) . . ?
C10 N2 C11 111.21(13) . . ?
C10 N2 C12 108.74(13) . . ?
C11 N2 C12 109.64(13) . . ?
C10 N2 Te1 87.18(8) . . ?
C11 N2 Te1 116.73(10) . . ?
C12 N2 Te1 120.70(10) . . ?
C20 N3 C21 108.03(12) . . ?
C20 N3 C19 106.25(11) . . ?
C21 N3 C19 106.81(11) . . ?
C20 N3 Pd1 110.40(9) . . ?
C21 N3 Pd1 106.88(9) . . ?
C19 N3 Pd1 118.07(9) . . ?
C24 N4 C22 111.90(13) . . ?
C24 N4 C23 110.50(14) . . ?
C22 N4 C23 111.86(14) . . ?
C24 N4 Te1 110.89(11) . . ?
C22 N4 Te1 87.67(8) . . ?
C23 N4 Te1 122.06(10) . . ?
C6 C1 C2 119.40(13) . . ?
C6 C1 Te1 118.35(10) . . ?
C2 C1 Te1 122.24(11) . . ?
C3 C2 C1 118.95(14) . . ?
C3 C2 C7 117.26(13) . . ?
C1 C2 C7 123.77(13) . . ?
C4 C3 C2 121.70(14) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 118.76(14) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 C6 121.18(14) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.59(14) . . ?
C5 C6 C10 118.95(14) . . ?
C1 C6 C10 121.36(13) . . ?
N1 C7 C2 112.64(13) . . ?
N1 C7 H7A 109.1 . . ?
C2 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
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 . . ?
N2 C10 C6 110.95(12) . . ?
N2 C10 H10A 109.4 . . ?
C6 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C6 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.51(14) . . ?
C14 C13 Te1 120.71(11) . . ?
C18 C13 Te1 118.55(11) . . ?
C15 C14 C13 119.13(14) . . ?
C15 C14 C19 118.10(14) . . ?
C13 C14 C19 122.72(14) . . ?
C16 C15 C14 120.25(15) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.45(16) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.39(15) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 119.07(15) . . ?
C17 C18 C22 120.86(14) . . ?
C13 C18 C22 119.90(14) . . ?
C14 C19 N3 113.13(11) . . ?
C14 C19 H19A 109.0 . . ?
N3 C19 H19A 109.0 . . ?
C14 C19 H19B 109.0 . . ?
N3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C18 109.43(12) . . ?
N4 C22 H22A 109.8 . . ?
C18 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C18 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2S C1S Cl1S 111.5(2) . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?

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 5.1(2) . . . . ?
Te1 C1 C2 C3 -176.24(11) . . . . ?
C6 C1 C2 C7 -173.03(14) . . . . ?
Te1 C1 C2 C7 5.7(2) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C7 C2 C3 C4 179.07(14) . . . . ?
C2 C3 C4 C5 -4.6(2) . . . . ?
C3 C4 C5 C6 2.5(2) . . . . ?
C4 C5 C6 C1 3.4(2) . . . . ?
C4 C5 C6 C10 -173.07(15) . . . . ?
C2 C1 C6 C5 -7.2(2) . . . . ?
Te1 C1 C6 C5 174.09(11) . . . . ?
C2 C1 C6 C10 169.23(14) . . . . ?
Te1 C1 C6 C10 -9.52(19) . . . . ?
C9 N1 C7 C2 -179.69(13) . . . . ?
C8 N1 C7 C2 59.79(17) . . . . ?
Te1 N1 C7 C2 -47.27(12) . . . . ?
C3 C2 C7 N1 -134.34(14) . . . . ?
C1 C2 C7 N1 43.8(2) . . . . ?
C11 N2 C10 C6 -63.15(17) . . . . ?
C12 N2 C10 C6 176.04(13) . . . . ?
Te1 N2 C10 C6 54.50(11) . . . . ?
C5 C6 C10 N2 129.40(15) . . . . ?
C1 C6 C10 N2 -47.01(19) . . . . ?
C18 C13 C14 C15 4.8(2) . . . . ?
Te1 C13 C14 C15 179.33(11) . . . . ?
C18 C13 C14 C19 -172.47(13) . . . . ?
Te1 C13 C14 C19 2.05(18) . . . . ?
C13 C14 C15 C16 -1.6(2) . . . . ?
C19 C14 C15 C16 175.78(14) . . . . ?
C14 C15 C16 C17 -1.8(2) . . . . ?
C15 C16 C17 C18 2.1(2) . . . . ?
C16 C17 C18 C13 1.1(2) . . . . ?
C16 C17 C18 C22 -174.17(15) . . . . ?
C14 C13 C18 C17 -4.5(2) . . . . ?
Te1 C13 C18 C17 -179.16(11) . . . . ?
C14 C13 C18 C22 170.75(13) . . . . ?
Te1 C13 C18 C22 -3.88(18) . . . . ?
C15 C14 C19 N3 -107.66(15) . . . . ?
C13 C14 C19 N3 69.65(18) . . . . ?
C20 N3 C19 C14 178.92(13) . . . . ?
C21 N3 C19 C14 63.79(15) . . . . ?
Pd1 N3 C19 C14 -56.54(15) . . . . ?
C24 N4 C22 C18 167.85(14) . . . . ?
C23 N4 C22 C18 -67.54(17) . . . . ?
Te1 N4 C22 C18 56.24(12) . . . . ?
C17 C18 C22 N4 124.13(16) . . . . ?
C13 C18 C22 N4 -51.06(19) . . . . ?

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 Cl1S^a 0.98 2.91 3.598(3) 128.3 . yes
C11 H11C Cl1S^a 0.98 2.98 3.680(3) 129.3 . yes
C12 H12A Cl1 0.98 2.80 3.4468(19) 124.0 . yes
C19 H19B Cl1 0.99 2.84 3.8073(15) 164.6 4_576 yes
C20 H20B Cl2 0.98 2.71 3.3785(16) 125.4 . yes
C21 H21C Cl2 0.98 2.58 3.2535(16) 125.9 . yes
C1S^a H1SA^a Cl1 0.99 2.98 3.948(4) 166.4 . yes

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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 1893979'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Chemistry Department, Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-01-26 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H19 N2 Te), Cl4 Hg'
_chemical_formula_sum            'C24 H38 Cl4 Hg N4 Te2'
_chemical_formula_weight         980.17

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'
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'
Hg Hg -2.3894 9.2266 '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                   15.052(4)
_cell_length_b                   12.069(3)
_cell_length_c                   18.453(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.982(3)
_cell_angle_gamma                90
_cell_volume                     3206.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      29.135

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    6.938
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            4279
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4279
_reflns_number_gt                3194
_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       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         4279
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.24251(2) 0.48585(3) 0.09505(2) 0.01608(8) Uani 1 1 d . . . . .
Hg1 Hg 0.0000 0.07701(2) 0.2500 0.01730(8) Uani 1 2 d S T P . .
Cl1 Cl 0.10984(8) -0.02808(11) 0.19981(8) 0.0270(3) Uani 1 1 d . . . . .
Cl4 Cl -0.09560(8) 0.20111(9) 0.14741(7) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.2901(3) 0.4961(3) -0.0148(2) 0.0168(8) Uani 1 1 d . . . . .
N2 N 0.1410(3) 0.4231(3) 0.1615(2) 0.0195(9) Uani 1 1 d . . . . .
C1 C 0.1422(3) 0.3967(4) 0.0153(3) 0.0192(10) Uani 1 1 d . . . . .
C2 C 0.1589(3) 0.3661(4) -0.0518(3) 0.0214(11) Uani 1 1 d . . . . .
C3 C 0.0918(4) 0.3044(4) -0.1054(3) 0.0269(12) Uani 1 1 d . . . . .
H3A H 0.1016 0.2837 -0.1522 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0105(4) 0.2740(4) -0.0888(3) 0.0302(13) Uani 1 1 d . . . . .
H4A H -0.0350 0.2312 -0.1243 0.036 Uiso 1 1 calc R U . . .
C5 C -0.0048(3) 0.3052(4) -0.0210(3) 0.0266(12) Uani 1 1 d . . . . .
H5A H -0.0605 0.2835 -0.0105 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0609(3) 0.3682(4) 0.0316(3) 0.0192(10) Uani 1 1 d . . . . .
C7 C 0.0485(3) 0.4119(4) 0.1037(3) 0.0211(11) Uani 1 1 d . . . . .
H7A H 0.0173 0.4850 0.0945 0.025 Uiso 1 1 calc R U . . .
H7B H 0.0088 0.3607 0.1225 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1366(4) 0.5008(4) 0.2220(3) 0.0253(11) Uani 1 1 d . . . . .
H8A H 0.0933 0.4723 0.2482 0.038 Uiso 1 1 calc R U . . .
H8B H 0.1149 0.5732 0.1997 0.038 Uiso 1 1 calc R U . . .
H8C H 0.1985 0.5086 0.2582 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1738(3) 0.3124(4) 0.1953(3) 0.0282(12) Uani 1 1 d . . . . .
H9A H 0.1328 0.2860 0.2242 0.042 Uiso 1 1 calc R U . . .
H9B H 0.2373 0.3191 0.2291 0.042 Uiso 1 1 calc R U . . .
H9C H 0.1729 0.2596 0.1548 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2539(3) 0.3950(4) -0.0590(3) 0.0223(11) Uani 1 1 d . . . . .
H10A H 0.2971 0.3325 -0.0403 0.027 Uiso 1 1 calc R U . . .
H10B H 0.2494 0.4073 -0.1130 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3933(3) 0.5011(4) 0.0036(3) 0.0245(11) Uani 1 1 d . . . . .
H11A H 0.4110 0.5023 -0.0434 0.037 Uiso 1 1 calc R U . . .
H11B H 0.4205 0.4358 0.0335 0.037 Uiso 1 1 calc R U . . .
H11C H 0.4161 0.5683 0.0329 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2484(3) 0.5965(4) -0.0588(3) 0.0195(10) Uani 1 1 d . . . . .
H12A H 0.2704 0.6031 -0.1037 0.029 Uiso 1 1 calc R U . . .
H12B H 0.2669 0.6625 -0.0270 0.029 Uiso 1 1 calc R U . . .
H12C H 0.1806 0.5899 -0.0747 0.029 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 C1 2.075(5) . ?
Te1 N1 2.343(4) . ?
Te1 N2 2.347(4) . ?
Hg1 Cl1 2.4685(13) 2 ?
Hg1 Cl1 2.4686(13) . ?
Hg1 Cl4 2.5113(12) . ?
Hg1 Cl4 2.5113(12) 2 ?
N1 C10 1.481(6) . ?
N1 C11 1.490(6) . ?
N1 C12 1.492(5) . ?
N2 C8 1.473(6) . ?
N2 C7 1.493(6) . ?
N2 C9 1.496(6) . ?
C1 C2 1.382(7) . ?
C1 C6 1.387(6) . ?
C2 C3 1.404(7) . ?
C2 C10 1.515(7) . ?
C3 C4 1.395(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.493(7) . ?
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 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C1 Te1 N1 75.91(17) . . ?
C1 Te1 N2 75.74(18) . . ?
N1 Te1 N2 151.63(14) . . ?
Cl1 Hg1 Cl1 118.17(7) 2 . ?
Cl1 Hg1 Cl4 106.87(4) 2 . ?
Cl1 Hg1 Cl4 108.83(4) . . ?
Cl1 Hg1 Cl4 108.83(5) 2 2 ?
Cl1 Hg1 Cl4 106.87(4) . 2 ?
Cl4 Hg1 Cl4 106.78(6) . 2 ?
C10 N1 C11 110.6(4) . . ?
C10 N1 C12 109.9(4) . . ?
C11 N1 C12 109.7(4) . . ?
C10 N1 Te1 106.0(3) . . ?
C11 N1 Te1 111.5(3) . . ?
C12 N1 Te1 109.1(3) . . ?
C8 N2 C7 111.1(4) . . ?
C8 N2 C9 109.6(4) . . ?
C7 N2 C9 110.0(4) . . ?
C8 N2 Te1 111.8(3) . . ?
C7 N2 Te1 105.6(3) . . ?
C9 N2 Te1 108.6(3) . . ?
C2 C1 C6 122.0(5) . . ?
C2 C1 Te1 119.3(4) . . ?
C6 C1 Te1 118.7(4) . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 C10 116.1(4) . . ?
C3 C2 C10 124.2(5) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C7 117.0(4) . . ?
C5 C6 C7 124.5(4) . . ?
N2 C7 C6 109.6(4) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C2 110.3(4) . . ?
N1 C10 H10A 109.6 . . ?
C2 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 0.0(7) . . . . ?
Te1 C1 C2 C3 179.1(3) . . . . ?
C6 C1 C2 C10 -175.2(4) . . . . ?
Te1 C1 C2 C10 3.9(6) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C10 C2 C3 C4 173.8(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
Te1 C1 C6 C5 -177.9(3) . . . . ?
C2 C1 C6 C7 -176.3(4) . . . . ?
Te1 C1 C6 C7 4.6(5) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
C4 C5 C6 C7 176.0(4) . . . . ?
C8 N2 C7 C6 159.6(4) . . . . ?
C9 N2 C7 C6 -78.8(5) . . . . ?
Te1 N2 C7 C6 38.2(4) . . . . ?
C1 C6 C7 N2 -31.1(5) . . . . ?
C5 C6 C7 N2 151.5(4) . . . . ?
C11 N1 C10 C2 158.0(4) . . . . ?
C12 N1 C10 C2 -80.8(5) . . . . ?
Te1 N1 C10 C2 37.0(4) . . . . ?
C1 C2 C10 N1 -29.7(6) . . . . ?
C3 C2 C10 N1 155.3(4) . . . . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.239

