# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2157182'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C7 H5 O Te0.50'
_chemical_name_common            'C7 H5 O Te0.50'
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H5 O Te0.50'
_chemical_formula_sum            'C7 H5 O Te0.50'
_chemical_formula_weight         168.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.507(4)
_cell_length_b                   4.8515(8)
_cell_length_c                   14.046(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.957(8)
_cell_angle_gamma                90
_cell_volume                     1222.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      25.06

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    2.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4171
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.129
_diffrn_reflns_theta_max         28.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1563
_reflns_number_gt                1390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.7485P] 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         1563
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.500000 0.32832(6) 0.250000 0.04734(13) Uani 1 2 d S T P . .
O1 O 0.55779(15) 0.3858(6) 0.41519(18) 0.0577(6) Uani 1 1 d . . . . .
C2B C 0.5865(9) 0.705(2) 0.1720(8) 0.0536(11) Uani 0.54(5) 1 d . . P A 2
H2B H 0.556722 0.632339 0.102814 0.064 Uiso 0.54(5) 1 calc R U P A 2
C3B C 0.6375(14) 0.904(3) 0.1899(12) 0.062(2) Uani 0.54(5) 1 d . . P A 2
H3B H 0.644172 0.966448 0.132621 0.075 Uiso 0.54(5) 1 calc R U P A 2
C4B C 0.6795(12) 1.016(3) 0.2921(13) 0.064(2) Uani 0.54(5) 1 d . . P A 2
H4B H 0.713509 1.154835 0.302397 0.077 Uiso 0.54(5) 1 calc R U P A 2
C5B C 0.6721(6) 0.925(2) 0.3795(9) 0.0613(11) Uani 0.54(5) 1 d . . P A 2
H5B H 0.701183 1.001775 0.448045 0.074 Uiso 0.54(5) 1 calc R U P A 2
C6 C 0.62177(17) 0.7224(7) 0.36465(19) 0.0474(7) Uani 1 1 d G . . . .
C5A C 0.6787(5) 0.909(2) 0.3865(5) 0.0613(11) Uani 0.46(5) 1 d G . P A 1
H5A H 0.706314 0.982425 0.456050 0.074 Uiso 0.46(5) 1 calc R U P A 1
C4A C 0.6945(9) 0.986(4) 0.3045(8) 0.064(2) Uani 0.46(5) 1 d G . P A 1
H4A H 0.732587 1.111386 0.319155 0.077 Uiso 0.46(5) 1 calc R U P A 1
C3A C 0.6533(9) 0.877(4) 0.2006(7) 0.062(2) Uani 0.46(5) 1 d G . P A 1
H3A H 0.663790 0.928656 0.145733 0.075 Uiso 0.46(5) 1 calc R U P A 1
C2A C 0.5963(5) 0.690(2) 0.1787(4) 0.0536(11) Uani 0.46(5) 1 d G . P A 1
H2A H 0.568719 0.616964 0.109205 0.064 Uiso 0.46(5) 1 calc R U P A 1
C1 C 0.58056(15) 0.6129(6) 0.26074(19) 0.0431(7) Uani 1 1 d G . . A .
C7 C 0.6029(2) 0.6226(9) 0.4501(3) 0.0589(9) Uani 1 1 d . . . . .
H7 H 0.618994 0.706863 0.517276 0.071 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 O1 2.050(2) 2_655 ?
Te1 O1 2.050(2) . ?
Te1 C1 2.102(19) 2_655 ?
Te1 C1 2.102(3) . ?
O1 C7 1.405(5) . ?
C2B C3B 1.356(12) . ?
C2B C1 1.384(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.378(13) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.379(11) . ?
C4B H4B 0.9300 . ?
C5B C6 1.367(10) . ?
C5B H5B 0.9300 . ?
C6 C5A 1.3900 . ?
C6 C1 1.3900 . ?
C6 C7 1.509(5) . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9300 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9300 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9300 . ?
C2A C1 1.3900 . ?
C2A H2A 0.9300 . ?
C7 H7 0.9300 . ?

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 O1 164.35(15) 2_655 . ?
O1 Te1 C1 80.0(4) 2_655 2_655 ?
O1 Te1 C1 89.7(5) . 2_655 ?
O1 Te1 C1 89.74(10) 2_655 . ?
O1 Te1 C1 79.96(10) . . ?
C1 Te1 C1 97.9(6) 2_655 . ?
C7 O1 Te1 115.36(19) . . ?
C3B C2B C1 117.3(7) . . ?
C3B C2B H2B 121.4 . . ?
C1 C2B H2B 121.4 . . ?
C2B C3B C4B 120.7(7) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B C5B 121.3(7) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C6 C5B C4B 119.6(7) . . ?
C6 C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6 C1 117.7(6) . . ?
C5A C6 C1 120.0 . . ?
C5B C6 C7 125.2(5) . . ?
C5A C6 C7 123.1(3) . . ?
C1 C6 C7 116.9(3) . . ?
C6 C5A C4A 120.0 . . ?
C6 C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C1 C2A C3A 120.0 . . ?
C1 C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2B C1 C6 123.3(7) . . ?
C2A C1 C6 120.0 . . ?
C2B C1 Te1 123.7(6) . . ?
C2A C1 Te1 127.4(2) . . ?
C6 C1 Te1 112.6(2) . . ?
O1 C7 C6 111.3(3) . . ?
O1 C7 H7 124.3 . . ?
C6 C7 H7 124.3 . . ?

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
C1 C2B C3B C4B -2.1(10) . . . . ?
C2B C3B C4B C5B 1.2(11) . . . . ?
C3B C4B C5B C6 -0.5(11) . . . . ?
C4B C5B C6 C1 0.9(10) . . . . ?
C4B C5B C6 C7 -174.1(8) . . . . ?
C1 C6 C5A C4A 0.0 . . . . ?
C7 C6 C5A C4A 178.2(7) . . . . ?
C6 C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1 0.0 . . . . ?
C3B C2B C1 C6 2.6(9) . . . . ?
C3B C2B C1 Te1 175.1(7) . . . . ?
C3A C2A C1 C6 0.0 . . . . ?
C3A C2A C1 Te1 -178.2(7) . . . . ?
C5B C6 C1 C2B -2.0(9) . . . . ?
C7 C6 C1 C2B 173.4(8) . . . . ?
C5A C6 C1 C2A 0.0 . . . . ?
C7 C6 C1 C2A -178.3(6) . . . . ?
C5B C6 C1 Te1 -175.2(7) . . . . ?
C5A C6 C1 Te1 178.4(6) . . . . ?
C7 C6 C1 Te1 0.1(4) . . . . ?
Te1 O1 C7 C6 -21.7(4) . . . . ?
C5B C6 C7 O1 -171.1(8) . . . . ?
C5A C6 C7 O1 -164.4(6) . . . . ?
C1 C6 C7 O1 13.9(4) . . . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_1K
_database_code_depnum_ccdc_archive 'CCDC 2157189'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'C34 H26 D12 N2 O8 S2 Te'
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N2 O6 Te, 2(C2 H6 O S)'
_chemical_formula_sum            'C34 H38 N2 O8 S2 Te'
_chemical_formula_weight         794.38

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   22.1728(11)
_cell_length_b                   12.0480(6)
_cell_length_c                   27.1631(16)
_cell_angle_alpha                90
_cell_angle_beta                 110.650(2)
_cell_angle_gamma                90
_cell_volume                     6790.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    139(2)
_cell_measurement_reflns_used    2683
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.24

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.053
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      139(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19988
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6098
_reflns_number_gt                4238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)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_number_reflns         6098
_refine_ls_number_parameters     451
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.004
_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 0.73402(2) 0.49940(2) 0.49110(2) 0.01413(9) Uani 1 1 d . . . . .
O1 O 0.70702(13) 0.8211(2) 0.42299(10) 0.0196(6) Uani 1 1 d . . . . .
O1A O 0.66914(13) 0.1757(2) 0.50468(10) 0.0188(6) Uani 1 1 d . . . . .
O2 O 0.51610(13) 0.8331(2) 0.47896(12) 0.0278(7) Uani 1 1 d . . . . .
O2A O 0.59802(14) 0.1738(2) 0.30921(11) 0.0296(7) Uani 1 1 d . . . . .
O3 O 0.94452(13) 0.6409(2) 0.36174(11) 0.0240(7) Uani 1 1 d . . . . .
O3A O 0.73569(15) 0.3660(2) 0.74090(11) 0.0301(8) Uani 1 1 d . . . . .
N00A N 0.69720(15) 0.3609(3) 0.52544(12) 0.0154(7) Uani 1 1 d . . . . .
N1 N 0.74176(15) 0.6386(3) 0.43991(13) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.65478(18) 0.5981(3) 0.48790(15) 0.0170(9) Uani 1 1 d . . . . .
C1A C 0.68799(18) 0.4024(3) 0.42450(15) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.60817(19) 0.5724(3) 0.50850(16) 0.0216(9) Uani 1 1 d . . . . .
H2 H 0.608748 0.502245 0.524605 0.026 Uiso 1 1 calc R U . . .
C2A C 0.67795(19) 0.4306(3) 0.37296(16) 0.0191(9) Uani 1 1 d . . . . .
H2A H 0.692032 0.500611 0.365100 0.023 Uiso 1 1 calc R U . . .
C3 C 0.56008(19) 0.6489(3) 0.50589(16) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.527628 0.630955 0.519905 0.026 Uiso 1 1 calc R U . . .
C3A C 0.64718(19) 0.3565(3) 0.33238(16) 0.0214(9) Uani 1 1 d . . . . .
H3A H 0.639283 0.376063 0.296765 0.026 Uiso 1 1 calc R U . . .
C4 C 0.55992(19) 0.7517(3) 0.48258(16) 0.0211(10) Uani 1 1 d . . . . .
C4A C 0.62817(19) 0.2529(3) 0.34512(16) 0.0212(9) Uani 1 1 d . . . . .
C5 C 0.60720(19) 0.7770(3) 0.46150(16) 0.0220(9) Uani 1 1 d . . . . .
H5 H 0.606839 0.847271 0.445488 0.026 Uiso 1 1 calc R U . . .
C5A C 0.63886(18) 0.2240(3) 0.39721(16) 0.0178(9) Uani 1 1 d . . . . .
H5A H 0.626256 0.153078 0.405507 0.021 Uiso 1 1 calc R U . . .
C6 C 0.65411(18) 0.7014(3) 0.46371(15) 0.0168(9) Uani 1 1 d . . . . .
C6A C 0.66809(18) 0.2999(3) 0.43671(15) 0.0154(8) Uani 1 1 d . . . . .
C7 C 0.70414(18) 0.7272(3) 0.44012(15) 0.0156(9) Uani 1 1 d . . . . .
C7A C 0.67847(17) 0.2723(3) 0.49292(15) 0.0151(8) Uani 1 1 d . . . . .
C8 C 0.79279(18) 0.6411(3) 0.41903(15) 0.0151(8) Uani 1 1 d . . . . .
C8A C 0.70796(19) 0.3576(3) 0.58050(15) 0.0184(9) Uani 1 1 d . . . . .
C9 C 0.80265(18) 0.7285(3) 0.38866(15) 0.0181(9) Uani 1 1 d . . . . .
H9 H 0.774761 0.791002 0.381095 0.022 Uiso 1 1 calc R U . . .
C9A C 0.6926(2) 0.2682(3) 0.60694(17) 0.0235(10) Uani 1 1 d . . . . .
H9A H 0.675277 0.202346 0.587970 0.028 Uiso 1 1 calc R U . . .
C10 C 0.85270(19) 0.7240(3) 0.36973(16) 0.0215(9) Uani 1 1 d . . . . .
H10 H 0.858715 0.783515 0.349013 0.026 Uiso 1 1 calc R U . . .
C10A C 0.7020(2) 0.2736(3) 0.65983(17) 0.0255(10) Uani 1 1 d . . . . .
H10A H 0.690824 0.211965 0.676713 0.031 Uiso 1 1 calc R U . . .
C11 C 0.89452(18) 0.6338(3) 0.38041(16) 0.0194(9) Uani 1 1 d . . . . .
C11A C 0.7275(2) 0.3681(3) 0.68848(16) 0.0225(10) Uani 1 1 d . . . . .
C12 C 0.8839(2) 0.5461(4) 0.40882(16) 0.0228(9) Uani 1 1 d . . . . .
H12 H 0.910965 0.482607 0.415512 0.027 Uiso 1 1 calc R U . . .
C12A C 0.7419(2) 0.4581(3) 0.66340(16) 0.0220(9) Uani 1 1 d . . . . .
H12A H 0.758249 0.524172 0.682552 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8335(2) 0.5510(3) 0.42754(16) 0.0195(9) Uani 1 1 d . . . . .
H13 H 0.826649 0.489883 0.447033 0.023 Uiso 1 1 calc R U . . .
C13A C 0.7323(2) 0.4524(3) 0.60989(16) 0.0221(9) Uani 1 1 d . . . . .
H13A H 0.742793 0.514942 0.593121 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4680(2) 0.8112(4) 0.50112(19) 0.0308(11) Uani 1 1 d . . . . .
H14A H 0.441400 0.748558 0.482696 0.046 Uiso 1 1 calc R U . . .
H14B H 0.440856 0.877045 0.497475 0.046 Uiso 1 1 calc R U . . .
H14C H 0.488722 0.792898 0.538481 0.046 Uiso 1 1 calc R U . . .
C14A C 0.5917(3) 0.1938(4) 0.25549(17) 0.0397(13) Uani 1 1 d . . . . .
H14D H 0.574499 0.127329 0.234457 0.060 Uiso 1 1 calc R U . . .
H14E H 0.634066 0.211570 0.253776 0.060 Uiso 1 1 calc R U . . .
H14F H 0.562286 0.256268 0.241588 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9841(2) 0.5434(4) 0.36734(18) 0.0266(10) Uani 1 1 d . . . . .
H15A H 0.956886 0.480130 0.350351 0.040 Uiso 1 1 calc R U . . .
H15B H 1.006114 0.527222 0.404782 0.040 Uiso 1 1 calc R U . . .
H15C H 1.016114 0.556431 0.350697 0.040 Uiso 1 1 calc R U . . .
C15A C 0.7579(2) 0.4662(4) 0.77039(17) 0.0295(11) Uani 1 1 d . . . . .
H15D H 0.727745 0.526689 0.754496 0.044 Uiso 1 1 calc R U . . .
H15E H 0.800672 0.485244 0.770000 0.044 Uiso 1 1 calc R U . . .
H15F H 0.760336 0.455020 0.806784 0.044 Uiso 1 1 calc R U . . .
S1S S 0.62655(6) 0.82444(10) 0.27523(5) 0.0356(3) Uani 1 1 d . U . . .
O1SA O 0.5883(8) 0.8442(12) 0.2204(3) 0.0441(19) Uani 0.76(4) 1 d . U P A 1
O1SB O 0.571(2) 0.816(3) 0.2162(10) 0.0441(19) Uani 0.24(4) 1 d . U P A 2
C1S C 0.6157(3) 0.6860(4) 0.2929(2) 0.0444(13) Uani 1 1 d . U . . .
H1SA H 0.569531 0.670883 0.283572 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.637447 0.676342 0.330943 0.067 Uiso 1 1 calc R U . . .
H1SC H 0.633988 0.634387 0.274110 0.067 Uiso 1 1 calc R U . . .
C2S C 0.5881(2) 0.8934(4) 0.31383(19) 0.0380(11) Uani 1 1 d . U . . .
H2SA H 0.590640 0.973800 0.309580 0.057 Uiso 1 1 calc R U . . .
H2SB H 0.609587 0.873653 0.350930 0.057 Uiso 1 1 calc R U . . .
H2SC H 0.542759 0.870700 0.302304 0.057 Uiso 1 1 calc R U . . .
S2S S 0.43318(11) 0.49134(18) 0.35226(9) 0.0341(4) Uani 0.561(2) 1 d D U P B 1
O3S O 0.4066(4) 0.4566(18) 0.2914(4) 0.037(2) Uani 0.561(2) 1 d D U P B 1
C5S C 0.4712(7) 0.6226(9) 0.3524(6) 0.044(2) Uani 0.561(2) 1 d D U P B 1
H5SA H 0.504117 0.614310 0.336267 0.066 Uiso 0.561(2) 1 calc R U P B 1
H5SB H 0.491447 0.648664 0.388702 0.066 Uiso 0.561(2) 1 calc R U P B 1
H5SC H 0.438820 0.676604 0.332302 0.066 Uiso 0.561(2) 1 calc R U P B 1
C6S C 0.5059(12) 0.411(2) 0.3743(10) 0.043(2) Uani 0.561(2) 1 d D U P B 1
H6SA H 0.495083 0.332045 0.374336 0.064 Uiso 0.561(2) 1 calc R U P B 1
H6SB H 0.532380 0.433795 0.410026 0.064 Uiso 0.561(2) 1 calc R U P B 1
H6SC H 0.529892 0.422959 0.350621 0.064 Uiso 0.561(2) 1 calc R U P B 1
S3S S 0.46575(14) 0.5055(2) 0.32218(11) 0.0341(4) Uani 0.439(2) 1 d D U P B 2
O2S O 0.3923(6) 0.462(2) 0.2970(6) 0.037(2) Uani 0.439(2) 1 d D U P B 2
C3S C 0.4996(16) 0.410(3) 0.3765(13) 0.043(2) Uani 0.439(2) 1 d D U P B 2
H3SA H 0.468514 0.397295 0.394118 0.064 Uiso 0.439(2) 1 calc R U P B 2
H3SB H 0.539371 0.440878 0.401554 0.064 Uiso 0.439(2) 1 calc R U P B 2
H3SC H 0.509196 0.338831 0.363016 0.064 Uiso 0.439(2) 1 calc R U P B 2
C4S C 0.4508(10) 0.6155(11) 0.3618(8) 0.044(2) Uani 0.439(2) 1 d D U P B 2
H4SA H 0.428351 0.676791 0.338929 0.066 Uiso 0.439(2) 1 calc R U P B 2
H4SB H 0.491926 0.642252 0.386865 0.066 Uiso 0.439(2) 1 calc R U P B 2
H4SC H 0.424085 0.587128 0.381047 0.066 Uiso 0.439(2) 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 C1A 2.093(4) . ?
Te1 C1 2.098(4) . ?
Te1 N00A 2.204(3) . ?
Te1 N1 2.224(3) . ?
O1 C7 1.233(4) . ?
O1A C7A 1.243(4) . ?
O2 C4 1.359(5) . ?
O2 C14 1.421(5) . ?
O2A C4A 1.359(5) . ?
O2A C14A 1.436(5) . ?
O3 C11 1.375(5) . ?
O3 C15 1.442(5) . ?
O3A C11A 1.371(5) . ?
O3A C15A 1.436(5) . ?
N00A C7A 1.353(5) . ?
N00A C8A 1.430(5) . ?
N1 C7 1.356(5) . ?
N1 C8 1.434(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.406(5) . ?
C1A C2A 1.380(5) . ?
C1A C6A 1.390(5) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C2A C3A 1.395(6) . ?
C2A H2A 0.9500 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C3A C4A 1.399(6) . ?
C3A H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4A C5A 1.394(6) . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C5A C6A 1.385(5) . ?
C5A H5A 0.9500 . ?
C6 C7 1.496(5) . ?
C6A C7A 1.499(5) . ?
C8 C13 1.378(5) . ?
C8 C9 1.401(5) . ?
C8A C13A 1.389(6) . ?
C8A C9A 1.402(5) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C9A C10A 1.379(6) . ?
C9A H9A 0.9500 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C10A C11A 1.383(6) . ?
C10A H10A 0.9500 . ?
C11 C12 1.378(6) . ?
C11A C12A 1.376(6) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C12A C13A 1.395(6) . ?
C12A H12A 0.9500 . ?
C13 H13 0.9500 . ?
C13A H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
S1S O1SA 1.451(7) . ?
S1S O1SB 1.65(3) . ?
S1S C1S 1.776(5) . ?
S1S C2S 1.774(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
S2S O3S 1.603(9) . ?
S2S C5S 1.791(10) . ?
S2S C6S 1.793(15) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
S3S O2S 1.617(10) . ?
S3S C4S 1.810(12) . ?
S3S C3S 1.814(19) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
C1A Te1 C1 97.74(15) . . ?
C1A Te1 N00A 78.59(14) . . ?
C1 Te1 N00A 90.96(14) . . ?
C1A Te1 N1 90.15(14) . . ?
C1 Te1 N1 78.16(14) . . ?
N00A Te1 N1 163.23(11) . . ?
C4 O2 C14 117.4(3) . . ?
C4A O2A C14A 117.3(3) . . ?
C11 O3 C15 116.8(3) . . ?
C11A O3A C15A 117.2(3) . . ?
C7A N00A C8A 124.1(3) . . ?
C7A N00A Te1 113.3(2) . . ?
C8A N00A Te1 120.9(2) . . ?
C7 N1 C8 123.9(3) . . ?
C7 N1 Te1 114.1(2) . . ?
C8 N1 Te1 120.6(2) . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 Te1 126.6(3) . . ?
C6 C1 Te1 113.1(3) . . ?
C2A C1A C6A 120.6(4) . . ?
C2A C1A Te1 126.5(3) . . ?
C6A C1A Te1 112.9(3) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C1A C2A C3A 120.2(4) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2A C3A C4A 118.8(4) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
O2 C4 C3 124.2(4) . . ?
O2 C4 C5 115.8(4) . . ?
C3 C4 C5 120.0(4) . . ?
O2A C4A C5A 114.7(4) . . ?
O2A C4A C3A 124.3(4) . . ?
C5A C4A C3A 121.1(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6A C5A C4A 119.1(4) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 120.7(4) . . ?
C1 C6 C7 119.8(3) . . ?
C5A C6A C1A 120.2(4) . . ?
C5A C6A C7A 120.3(3) . . ?
C1A C6A C7A 119.5(3) . . ?
O1 C7 N1 127.3(4) . . ?
O1 C7 C6 119.8(4) . . ?
N1 C7 C6 112.9(3) . . ?
O1A C7A N00A 127.6(4) . . ?
O1A C7A C6A 119.3(3) . . ?
N00A C7A C6A 113.1(3) . . ?
C13 C8 C9 117.5(4) . . ?
C13 C8 N1 118.6(3) . . ?
C9 C8 N1 123.9(3) . . ?
C13A C8A C9A 117.0(4) . . ?
C13A C8A N00A 117.8(3) . . ?
C9A C8A N00A 125.2(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10A C9A C8A 121.5(4) . . ?
C10A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C9A C10A C11A 120.4(4) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
O3 C11 C12 125.0(4) . . ?
O3 C11 C10 116.1(4) . . ?
C12 C11 C10 118.8(4) . . ?
O3A C11A C12A 124.0(4) . . ?
O3A C11A C10A 116.6(4) . . ?
C12A C11A C10A 119.4(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C11A C12A C13A 120.0(4) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8 C13 C12 122.6(4) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C8A C13A C12A 121.6(4) . . ?
C8A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2A C14A H14D 109.5 . . ?
O2A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
O2A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3A C15A H15D 109.5 . . ?
O3A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
O3A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O1SA S1S C1S 110.3(7) . . ?
O1SB S1S C1S 94.7(14) . . ?
O1SA S1S C2S 107.5(4) . . ?
O1SB S1S C2S 104.4(12) . . ?
C1S S1S C2S 98.0(2) . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O3S S2S C5S 103.6(8) . . ?
O3S S2S C6S 99.4(10) . . ?
C5S S2S C6S 96.3(9) . . ?
S2S C5S H5SA 109.5 . . ?
S2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
S2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
S2S C6S H6SA 109.5 . . ?
S2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
S2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2S S3S C4S 97.0(9) . . ?
O2S S3S C3S 101.7(14) . . ?
C4S S3S C3S 95.4(11) . . ?
S3S C3S H3SA 109.5 . . ?
S3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S3S C4S H4SA 109.5 . . ?
S3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
S3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 -0.4(6) . . . . ?
Te1 C1 C2 C3 176.5(3) . . . . ?
C6A C1A C2A C3A 0.5(6) . . . . ?
Te1 C1A C2A C3A 179.1(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1A C2A C3A C4A -1.4(6) . . . . ?
C14 O2 C4 C3 0.8(6) . . . . ?
C14 O2 C4 C5 -178.6(4) . . . . ?
C2 C3 C4 O2 -178.6(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C14A O2A C4A C5A -173.6(4) . . . . ?
C14A O2A C4A C3A 7.0(6) . . . . ?
C2A C3A C4A O2A -179.8(4) . . . . ?
C2A C3A C4A C5A 0.8(6) . . . . ?
O2 C4 C5 C6 179.2(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
O2A C4A C5A C6A -178.7(3) . . . . ?
C3A C4A C5A C6A 0.8(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
Te1 C1 C6 C5 -176.3(3) . . . . ?
C2 C1 C6 C7 -178.4(4) . . . . ?
Te1 C1 C6 C7 4.4(5) . . . . ?
C4A C5A C6A C1A -1.7(6) . . . . ?
C4A C5A C6A C7A 178.2(4) . . . . ?
C2A C1A C6A C5A 1.1(6) . . . . ?
Te1 C1A C6A C5A -177.7(3) . . . . ?
C2A C1A C6A C7A -178.8(3) . . . . ?
Te1 C1A C6A C7A 2.4(5) . . . . ?
C8 N1 C7 O1 0.2(6) . . . . ?
Te1 N1 C7 O1 166.6(3) . . . . ?
C8 N1 C7 C6 179.4(3) . . . . ?
Te1 N1 C7 C6 -14.3(4) . . . . ?
C5 C6 C7 O1 7.0(6) . . . . ?
C1 C6 C7 O1 -173.7(3) . . . . ?
C5 C6 C7 N1 -172.2(4) . . . . ?
C1 C6 C7 N1 7.1(5) . . . . ?
C8A N00A C7A O1A -1.8(6) . . . . ?
Te1 N00A C7A O1A 163.1(3) . . . . ?
C8A N00A C7A C6A 177.6(3) . . . . ?
Te1 N00A C7A C6A -17.4(4) . . . . ?
C5A C6A C7A O1A 10.1(5) . . . . ?
C1A C6A C7A O1A -169.9(3) . . . . ?
C5A C6A C7A N00A -169.4(3) . . . . ?
C1A C6A C7A N00A 10.6(5) . . . . ?
C7 N1 C8 C13 171.0(4) . . . . ?
Te1 N1 C8 C13 5.6(5) . . . . ?
C7 N1 C8 C9 -11.3(6) . . . . ?
Te1 N1 C8 C9 -176.8(3) . . . . ?
C7A N00A C8A C13A 174.6(4) . . . . ?
Te1 N00A C8A C13A 10.8(5) . . . . ?
C7A N00A C8A C9A -9.0(6) . . . . ?
Te1 N00A C8A C9A -172.9(3) . . . . ?
C13 C8 C9 C10 -1.8(6) . . . . ?
N1 C8 C9 C10 -179.5(4) . . . . ?
C13A C8A C9A C10A -0.8(6) . . . . ?
N00A C8A C9A C10A -177.1(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8A C9A C10A C11A -0.5(7) . . . . ?
C15 O3 C11 C12 7.4(6) . . . . ?
C15 O3 C11 C10 -173.3(4) . . . . ?
C9 C10 C11 O3 -176.9(4) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C15A O3A C11A C12A 2.9(6) . . . . ?
C15A O3A C11A C10A -175.7(4) . . . . ?
C9A C10A C11A O3A -179.5(4) . . . . ?
C9A C10A C11A C12A 1.8(7) . . . . ?
O3 C11 C12 C13 177.0(4) . . . . ?
C10 C11 C12 C13 -2.2(6) . . . . ?
O3A C11A C12A C13A 179.6(4) . . . . ?
C10A C11A C12A C13A -1.8(6) . . . . ?
C9 C8 C13 C12 2.1(6) . . . . ?
N1 C8 C13 C12 179.9(4) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C9A C8A C13A C12A 0.8(6) . . . . ?
N00A C8A C13A C12A 177.4(4) . . . . ?
C11A C12A C13A C8A 0.5(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
C3A H3A O3S^a 0.95 2.45 3.369(10) 163.4 2_655 yes
C3A H3A O2S^b 0.95 2.61 3.544(14) 169.6 2_655 yes
C9 H9 O1 0.95 2.21 2.829(5) 121.8 . yes
C9A H9A O1A 0.95 2.24 2.865(5) 122.4 . yes
C10 H10 S2S^a 0.95 2.98 3.793(5) 143.9 3 yes
C12A H12A S1S 0.95 3.02 3.837(4) 145.5 7_666 yes
C13 H13 O1A 0.95 2.37 3.306(5) 167.9 7_656 yes
C13A H13A O1 0.95 2.38 3.301(5) 162.6 7_666 yes
C14 H14B O1A 0.98 2.50 2.994(5) 110.9 5_666 yes
C14A H14D O3 0.98 2.50 3.064(5) 116.3 4_645 yes
C15 H15A O1SA^a 0.98 2.45 3.363(9) 154.3 4_645 yes
C15 H15A O1SB^b 0.98 2.60 3.49(3) 150.7 4_645 yes
C15A H15D O2S^b 0.98 2.54 3.300(19) 134.7 5_666 yes
C2S H2SA O2A 0.98 2.42 3.391(6) 173.6 1_565 yes
C2S H2SB O1 0.98 2.43 3.315(6) 149.6 . yes
C2S H2SC O1SB^b 0.98 2.47 3.45(4) 173.4 2_655 yes
C5S^a H5SC^a O1SA^a 0.98 2.42 3.31(2) 149.6 2_655 yes
C6S^a H6SA^a O3 0.98 2.53 3.50(3) 168.2 3_445 yes
C4S^b H4SA^b O1SB^b 0.98 2.26 3.14(4) 149.3 2_655 yes

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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 2157187'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 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         '4(C16 O6 Te)'
_chemical_formula_sum            'C16 H12 O6 Te'
_chemical_formula_weight         427.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   19.2430(14)
_cell_length_b                   4.7234(3)
_cell_length_c                   15.8545(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1441.05(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6237
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.81

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    2.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14409
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3399
_reflns_number_gt                2634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.984

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0356P)²+8.8172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3399
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.37869(3) 0.91308(12) 0.50011(14) 0.0213(2) Uani 0.9002(17) 1 d . . P A
1
O6 O 0.1561(4) 0.038(2) 0.3923(6) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.5922(4) 0.0028(16) 0.6090(6) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.3161(4) 0.8459(18) 0.6070(5) 0.0287(19) Uani 1 1 d . . . . .
O1 O 0.4404(4) 0.8330(17) 0.3943(5) 0.0283(19) Uani 1 1 d . . . . .
O4 O 0.2272(4) 0.591(2) 0.6572(6) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.5261(4) 0.555(3) 0.3455(6) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.4472(3) 0.6150(13) 0.5499(4) 0.022(2) Uani 1 1 d G . . . .
C6 C 0.4487(3) 0.5076(14) 0.6315(4) 0.018(3) Uani 1 1 d G . . A .
H6 H 0.416648 0.574787 0.672379 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4972(4) 0.3020(14) 0.6532(3) 0.023(3) Uani 1 1 d G . . A .
H5 H 0.498224 0.228536 0.708971 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5441(3) 0.2037(13) 0.5933(4) 0.023(2) Uani 1 1 d G . . A .
C3 C 0.5426(3) 0.3111(15) 0.5117(4) 0.026(2) Uani 1 1 d G . . A 2
H3 H 0.574684 0.243943 0.470818 0.032 Uiso 1 1 calc R U . A 2
C2 C 0.4941(4) 0.5168(15) 0.4900(3) 0.021(3) Uani 1 1 d G . . A 2
C16 C 0.2655(6) 0.660(3) 0.5984(7) 0.024(3) Uani 1 1 d . . . . .
C15 C 0.1467(8) -0.037(3) 0.3071(9) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.139901 0.134230 0.273254 0.049 Uiso 1 1 calc R U . . .
H15B H 0.105699 -0.159201 0.301945 0.049 Uiso 1 1 calc R U . . .
H15C H 0.187785 -0.138967 0.286906 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2094(7) 0.335(3) 0.4911(11) 0.026(3) Uani 0.76 1 d . . P A 2
H11 H 0.177946 0.268203 0.532722 0.031 Uiso 0.76 1 calc R U P A 2
C7 C 0.4891(6) 0.635(3) 0.4026(7) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.3067(4) 0.6288(18) 0.4521(5) 0.022(2) Uani 1 1 d G . . . .
C14 C 0.3036(4) 0.5236(16) 0.3703(4) 0.020(3) Uani 1 1 d G . . A .
H14 H 0.336154 0.586273 0.329218 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2531(4) 0.3265(16) 0.3485(4) 0.025(3) Uani 1 1 d G . . A .
H13 H 0.251004 0.254591 0.292642 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2055(4) 0.2348(19) 0.4086(6) 0.024(2) Uani 1 1 d G . . A .
C11A C 0.2085(6) 0.340(3) 0.4904(6) 0.026(3) Uani 0.24 1 d G . P A 1
H11A H 0.176025 0.277372 0.531435 0.031 Uiso 0.24 1 calc R U P A 1
C10A C 0.2591(7) 0.537(3) 0.5121(4) 0.018(3) Uani 0.24 1 d G . P A 1
C8 C 0.6030(7) -0.082(3) 0.6955(8) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.641508 -0.217168 0.698342 0.050 Uiso 1 1 calc R U . . .
H8B H 0.560612 -0.170675 0.717220 0.050 Uiso 1 1 calc R U . . .
H8C H 0.614179 0.085145 0.729592 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2586(7) 0.529(3) 0.5115(10) 0.018(3) Uani 0.76 1 d . . P A 2
Te1A Te 0.3743(3) 1.0981(13) 0.4925(7) 0.0213(2) Uani 0.0998(17) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C9 2.075(6) . ?
Te1 C1 2.084(5) . ?
Te1 O1 2.089(8) . ?
Te1 O2 2.102(8) . ?
O6 C12 1.353(10) . ?
O6 C15 1.409(15) . ?
O5 C4 1.348(9) . ?
O5 C8 1.444(15) . ?
O2 C16 1.318(14) . ?
O2 Te1A 2.443(13) . ?
O1 C7 1.332(15) . ?
O1 Te1A 2.368(13) . ?
O4 C16 1.232(14) . ?
O3 C7 1.211(15) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C6 H6 0.9500 . ?
C5 C4 1.3900 . ?
C5 H5 0.9500 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C3 H3 0.9500 . ?
C2 C7 1.497(12) . ?
C16 C10A 1.492(12) . ?
C16 C10 1.517(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 C10 1.356(19) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C9 C14 1.3900 . ?
C9 C10A 1.3900 . ?
C9 C10 1.403(17) . ?
C14 C13 1.3900 . ?
C14 H14 0.9500 . ?
C13 C12 1.3900 . ?
C13 H13 0.9500 . ?
C12 C11A 1.3900 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C9 Te1 C1 97.2(3) . . ?
C9 Te1 O1 88.1(3) . . ?
C1 Te1 O1 79.8(3) . . ?
C9 Te1 O2 79.4(3) . . ?
C1 Te1 O2 87.4(3) . . ?
O1 Te1 O2 160.9(3) . . ?
C12 O6 C15 116.6(10) . . ?
C4 O5 C8 117.9(9) . . ?
C16 O2 Te1 116.2(7) . . ?
C16 O2 Te1A 125.9(7) . . ?
C7 O1 Te1 116.6(7) . . ?
C7 O1 Te1A 133.3(7) . . ?
C6 C1 C2 120.0 . . ?
C6 C1 Te1 127.8(4) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O5 C4 C5 123.8(6) . . ?
O5 C4 C3 116.2(6) . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 122.2(7) . . ?
C1 C2 C7 117.8(7) . . ?
O4 C16 O2 122.7(11) . . ?
O4 C16 C10A 122.8(11) . . ?
O2 C16 C10A 114.5(9) . . ?
O4 C16 C10 121.8(11) . . ?
O2 C16 C10 115.5(10) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 C12 119.5(13) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
O3 C7 O1 123.9(11) . . ?
O3 C7 C2 122.6(12) . . ?
O1 C7 C2 113.5(10) . . ?
C14 C9 C10A 120.0 . . ?
C14 C9 C10 118.6(7) . . ?
C14 C9 Te1 127.0(5) . . ?
C10A C9 Te1 113.0(5) . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O6 C12 C11A 116.9(7) . . ?
O6 C12 C13 123.1(7) . . ?
C11A C12 C13 120.0 . . ?
O6 C12 C11 116.8(9) . . ?
C13 C12 C11 120.1(7) . . ?
C10A C11A C12 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12 C11A H11A 120.0 . . ?
C11A C10A C9 120.0 . . ?
C11A C10A C16 123.1(8) . . ?
C9 C10A C16 116.9(8) . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 121.8(14) . . ?
C11 C10 C16 123.6(13) . . ?
C9 C10 C16 114.6(11) . . ?
O1 Te1A O2 118.5(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
C2 C1 C6 C5 0.0 . . . . ?
Te1 C1 C6 C5 178.1(5) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C8 O5 C4 C5 -10.3(12) . . . . ?
C8 O5 C4 C3 170.4(8) . . . . ?
C6 C5 C4 O5 -179.3(8) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
O5 C4 C3 C2 179.3(7) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C2 C7 -178.6(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 178.6(8) . . . . ?
Te1 O2 C16 O4 176.4(9) . . . . ?
Te1A O2 C16 O4 -162.0(9) . . . . ?
Te1 O2 C16 C10A -2.6(13) . . . . ?
Te1A O2 C16 C10 19.7(14) . . . . ?
Te1 O1 C7 O3 175.9(10) . . . . ?
Te1A O1 C7 O3 -166.7(10) . . . . ?
Te1A O1 C7 C2 13.4(15) . . . . ?
C3 C2 C7 O3 1.2(15) . . . . ?
C1 C2 C7 O3 -177.4(10) . . . . ?
C3 C2 C7 O1 -178.9(7) . . . . ?
C1 C2 C7 O1 2.5(12) . . . . ?
C10A C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C13 0.9(12) . . . . ?
Te1 C9 C14 C13 178.0(7) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C15 O6 C12 C11A 171.1(10) . . . . ?
C15 O6 C12 C13 -10.6(15) . . . . ?
C15 O6 C12 C11 172.5(13) . . . . ?
C14 C13 C12 O6 -178.3(9) . . . . ?
C14 C13 C12 C11A 0.0 . . . . ?
C14 C13 C12 C11 -1.5(13) . . . . ?
C10 C11 C12 O6 179.0(11) . . . . ?
C10 C11 C12 C13 2.0(19) . . . . ?
O6 C12 C11A C10A 178.4(9) . . . . ?
C13 C12 C11A C10A 0.0 . . . . ?
C12 C11A C10A C9 0.0 . . . . ?
C12 C11A C10A C16 179.8(14) . . . . ?
C14 C9 C10A C11A 0.0 . . . . ?
Te1 C9 C10A C11A -178.3(6) . . . . ?
C14 C9 C10A C16 -179.8(13) . . . . ?
Te1 C9 C10A C16 1.9(11) . . . . ?
O4 C16 C10A C11A 1.6(16) . . . . ?
O2 C16 C10A C11A -179.3(7) . . . . ?
O4 C16 C10A C9 -178.6(10) . . . . ?
O2 C16 C10A C9 0.5(15) . . . . ?
C12 C11 C10 C9 -1(2) . . . . ?
C12 C11 C10 C16 177.6(14) . . . . ?
C14 C9 C10 C11 -0.3(18) . . . . ?
C14 C9 C10 C16 -179.1(8) . . . . ?
O4 C16 C10 C11 2(2) . . . . ?
O2 C16 C10 C11 -179.8(11) . . . . ?
O4 C16 C10 C9 -179.3(12) . . . . ?
O2 C16 C10 C9 -1.0(17) . . . . ?

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
C5 H5 O3 0.95 2.44 3.154(11) 132.0 2_665 yes
C3^b H3^b O6 0.95 2.40 3.329(10) 164.1 3 yes
C15 H15B O3 0.98 2.51 3.426(19) 154.8 3_455 yes
C11^b H11^b O5 0.95 2.41 3.336(17) 163.9 3_455 yes
C11A^a H11A^a O5 0.95 2.42 3.342(10) 163.1 3_455 yes
C8 H8A O4 0.98 2.50 3.445(18) 161.2 3 yes

_refine_diff_density_max         1.207
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.152



####################################################################### 
# 
# 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_f1_a
_database_code_depnum_ccdc_archive 'CCDC 2157188'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N4 O4'
_chemical_formula_sum            'C34 H26 N4 O4'
_chemical_formula_weight         554.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2109(3)
_cell_length_b                   13.1523(5)
_cell_length_c                   14.1608(6)
_cell_angle_alpha                79.2160(10)
_cell_angle_beta                 83.650(2)
_cell_angle_gamma                85.0130(10)
_cell_volume                     1308.18(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1052 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9483.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20958
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      139.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4906
_reflns_number_total             6689
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.7304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N007(H007), C00A(H00A), C00C(H00C), C00F(H00F), C00G(H00G),
 C00I(H00I), C00L(H00L), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C00Q(H00B,H00D,H00E), C00R(H00H,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O001 O 0.20542(16) 0.06546(9) 0.05065(8) 0.0244(3) Uani 1 1 d . . . . .
O002 O 0.92062(16) 0.12679(8) 0.58355(8) 0.0230(3) Uani 1 1 d . . . . .
O003 O 0.31674(17) 0.24699(9) 0.38355(8) 0.0269(3) Uani 1 1 d . . . . .
O004 O 0.81664(17) 0.28392(9) 0.17851(8) 0.0263(3) Uani 1 1 d . . . . .
N005 N 0.75523(19) 0.38811(9) 0.29154(9) 0.0205(3) Uani 1 1 d . . . . .
H005 H 0.729884 0.385855 0.354101 0.025 Uiso 1 1 calc R . . . .
N006 N 0.64915(19) 0.54312(10) 0.38345(10) 0.0222(3) Uani 1 1 d . . . . .
N007 N 0.29431(19) 0.35924(10) 0.24035(9) 0.0210(3) Uani 1 1 d . . . . .
H007 H 0.301929 0.361181 0.177595 0.025 Uiso 1 1 calc R . . . .
N008 N 0.32961(19) 0.52838(11) 0.10641(10) 0.0238(3) Uani 1 1 d . . . . .
C009 C 0.3171(2) 0.08791(11) 0.11504(10) 0.0181(3) Uani 1 1 d . . . . .
C00A C 0.5946(2) 0.03890(11) 0.19637(11) 0.0185(3) Uani 1 1 d . . . . .
H00A H 0.705693 -0.004842 0.204715 0.022 Uiso 1 1 calc R . . . .
C00B C 0.8389(2) 0.11738(12) 0.50328(11) 0.0185(3) Uani 1 1 d . . . . .
C00C C 0.4802(2) 0.02462(11) 0.12830(11) 0.0193(3) Uani 1 1 d . . . . .
H00C H 0.513086 -0.028207 0.090795 0.023 Uiso 1 1 calc R . . . .
C00D C 0.3912(2) 0.18140(11) 0.23605(11) 0.0177(3) Uani 1 1 d . . . . .
C00E C 0.5520(2) 0.11555(11) 0.25330(11) 0.0168(3) Uani 1 1 d . . . . .
C00F C 0.8466(2) 0.20276(11) 0.42800(11) 0.0185(3) Uani 1 1 d . . . . .
H00F H 0.910412 0.261068 0.434139 0.022 Uiso 1 1 calc R . . . .
C00G C 0.2753(2) 0.16801(11) 0.16726(11) 0.0187(3) Uani 1 1 d . . . . .
H00G H 0.167463 0.213783 0.156074 0.022 Uiso 1 1 calc R . . . .
C00H C 0.7623(2) 0.20360(11) 0.34438(11) 0.0173(3) Uani 1 1 d . . . . .
C00I C 0.6699(2) 0.03205(11) 0.40836(11) 0.0185(3) Uani 1 1 d . . . . .
H00I H 0.611870 -0.027856 0.401187 0.022 Uiso 1 1 calc R . . . .
C00J C 0.7803(2) 0.29481(11) 0.26273(11) 0.0174(3) Uani 1 1 d . . . . .
C00K C 0.6669(2) 0.11799(11) 0.33433(11) 0.0171(3) Uani 1 1 d . . . . .
C00L C 0.7541(2) 0.03014(12) 0.49237(11) 0.0193(3) Uani 1 1 d . . . . .
H00L H 0.753587 -0.029920 0.541510 0.023 Uiso 1 1 calc R . . . .
C00M C 0.3316(2) 0.26448(12) 0.29533(11) 0.0186(3) Uani 1 1 d . . . . .
C00N C 0.2452(2) 0.45434(12) 0.27143(11) 0.0194(3) Uani 1 1 d . . . . .
C00O C 0.7641(2) 0.48792(11) 0.23531(11) 0.0188(3) Uani 1 1 d . . . . .
C00P C 0.2670(2) 0.54402(12) 0.19735(12) 0.0202(3) Uani 1 1 d . . . . .
C00Q C 0.0215(2) 0.11644(13) 0.05096(12) 0.0248(4) Uani 1 1 d . . . . .
H00B H -0.050538 0.089053 0.007679 0.037 Uiso 1 1 calc GR . . . .
H00D H 0.030590 0.191174 0.028785 0.037 Uiso 1 1 calc GR . . . .
H00E H -0.041472 0.103929 0.116645 0.037 Uiso 1 1 calc GR . . . .
C00R C 0.8863(2) 0.04884(13) 0.66742(11) 0.0258(4) Uani 1 1 d . . . . .
H00H H 0.942967 -0.018269 0.654550 0.039 Uiso 1 1 calc GR . . . .
H00J H 0.751128 0.044353 0.683348 0.039 Uiso 1 1 calc GR . . . .
H00K H 0.941186 0.067035 0.721819 0.039 Uiso 1 1 calc GR . . . .
C00S C 0.2253(2) 0.64375(12) 0.22146(12) 0.0235(3) Uani 1 1 d . . . . .
C00T C 0.7062(2) 0.56966(11) 0.28745(11) 0.0196(3) Uani 1 1 d . . . . .
C00U C 0.3536(2) 0.61117(13) 0.03865(13) 0.0285(4) Uani 1 1 d . . . . .
H00U H 0.397256 0.600993 -0.024920 0.034 Uiso 1 1 calc R . . . .
C00V C 0.1810(2) 0.46533(13) 0.36399(12) 0.0233(3) Uani 1 1 d . . . . .
H00V H 0.164513 0.405726 0.412858 0.028 Uiso 1 1 calc R . . . .
C00W C 0.1395(2) 0.56526(13) 0.38650(13) 0.0281(4) Uani 1 1 d . . . . .
H00W H 0.095415 0.572172 0.450889 0.034 Uiso 1 1 calc R . . . .
C00X C 0.5966(2) 0.61864(13) 0.43186(13) 0.0270(4) Uani 1 1 d . . . . .
H00X H 0.555744 0.600532 0.498575 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.8235(2) 0.50964(13) 0.13869(12) 0.0244(4) Uani 1 1 d . . . . .
H00Y H 0.865171 0.455032 0.104409 0.029 Uiso 1 1 calc R . . . .
C00Z C 0.1613(2) 0.65232(13) 0.31782(13) 0.0285(4) Uani 1 1 d . . . . .
H00Z H 0.133259 0.718876 0.334828 0.034 Uiso 1 1 calc R . . . .
C010 C 0.8222(3) 0.61414(13) 0.09060(13) 0.0292(4) Uani 1 1 d . . . . .
H010 H 0.861513 0.629030 0.023483 0.035 Uiso 1 1 calc R . . . .
C011 C 0.3183(2) 0.71337(13) 0.05502(14) 0.0310(4) Uani 1 1 d . . . . .
H011 H 0.338916 0.770410 0.003830 0.037 Uiso 1 1 calc R . . . .
C012 C 0.7080(2) 0.67384(12) 0.23827(12) 0.0246(4) Uani 1 1 d . . . . .
C013 C 0.7656(3) 0.69394(13) 0.13851(13) 0.0298(4) Uani 1 1 d . . . . .
H013 H 0.765049 0.763441 0.104499 0.036 Uiso 1 1 calc R . . . .
C014 C 0.6513(3) 0.75122(13) 0.29450(14) 0.0339(4) Uani 1 1 d . . . . .
H014 H 0.650793 0.822313 0.264967 0.041 Uiso 1 1 calc R . . . .
C015 C 0.2539(2) 0.72943(13) 0.14554(14) 0.0301(4) Uani 1 1 d . . . . .
H015 H 0.228100 0.798106 0.157747 0.036 Uiso 1 1 calc R . . . .
C016 C 0.5975(3) 0.72487(13) 0.39054(14) 0.0346(4) Uani 1 1 d . . . . .
H016 H 0.561441 0.776712 0.428809 0.042 Uiso 1 1 calc R . . . .


_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
O001 C009 1.3683(18) . ?
O001 C00Q 1.4333(19) . ?
O002 C00B 1.3667(18) . ?
O002 C00R 1.4305(18) . ?
O003 C00M 1.2215(19) . ?
O004 C00J 1.2246(18) . ?
N005 H005 0.8800 . ?
N005 C00J 1.3556(19) . ?
N005 C00O 1.4048(18) . ?
N006 C00T 1.365(2) . ?
N006 C00X 1.316(2) . ?
N007 H007 0.8800 . ?
N007 C00M 1.363(2) . ?
N007 C00N 1.4064(19) . ?
N008 C00P 1.363(2) . ?
N008 C00U 1.320(2) . ?
C009 C00C 1.390(2) . ?
C009 C00G 1.391(2) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.384(2) . ?
C00A C00E 1.399(2) . ?
C00B C00F 1.396(2) . ?
C00B C00L 1.387(2) . ?
C00C H00C 0.9500 . ?
C00D C00E 1.401(2) . ?
C00D C00G 1.396(2) . ?
C00D C00M 1.505(2) . ?
C00E C00K 1.494(2) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.387(2) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.506(2) . ?
C00H C00K 1.406(2) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.391(2) . ?
C00I C00L 1.390(2) . ?
C00L H00L 0.9500 . ?
C00N C00P 1.431(2) . ?
C00N C00V 1.371(2) . ?
C00O C00T 1.423(2) . ?
C00O C00Y 1.372(2) . ?
C00P C00S 1.416(2) . ?
C00Q H00B 0.9800 . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00R H00H 0.9800 . ?
C00R H00J 0.9800 . ?
C00R H00K 0.9800 . ?
C00S C00Z 1.413(2) . ?
C00S C015 1.416(2) . ?
C00T C012 1.417(2) . ?
C00U H00U 0.9500 . ?
C00U C011 1.403(2) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.409(2) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.365(3) . ?
C00X H00X 0.9500 . ?
C00X C016 1.411(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.415(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C013 1.363(3) . ?
C011 H011 0.9500 . ?
C011 C015 1.362(3) . ?
C012 C013 1.410(2) . ?
C012 C014 1.413(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C016 1.360(3) . ?
C015 H015 0.9500 . ?
C016 H016 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
C009 O001 C00Q 116.42(12) . . ?
C00B O002 C00R 116.68(12) . . ?
C00J N005 H005 115.5 . . ?
C00J N005 C00O 128.94(13) . . ?
C00O N005 H005 115.5 . . ?
C00X N006 C00T 117.77(14) . . ?
C00M N007 H007 116.0 . . ?
C00M N007 C00N 128.07(13) . . ?
C00N N007 H007 116.0 . . ?
C00U N008 C00P 117.52(15) . . ?
O001 C009 C00C 116.50(13) . . ?
O001 C009 C00G 124.01(14) . . ?
C00C C009 C00G 119.49(14) . . ?
C00C C00A H00A 118.9 . . ?
C00C C00A C00E 122.22(14) . . ?
C00E C00A H00A 118.9 . . ?
O002 C00B C00F 115.79(13) . . ?
O002 C00B C00L 124.66(13) . . ?
C00L C00B C00F 119.54(14) . . ?
C009 C00C H00C 120.2 . . ?
C00A C00C C009 119.70(14) . . ?
C00A C00C H00C 120.2 . . ?
C00E C00D C00M 121.04(14) . . ?
C00G C00D C00E 121.00(14) . . ?
C00G C00D C00M 117.85(13) . . ?
C00A C00E C00D 117.23(14) . . ?
C00A C00E C00K 119.57(13) . . ?
C00D C00E C00K 122.96(13) . . ?
C00B C00F H00F 119.5 . . ?
C00H C00F C00B 120.91(14) . . ?
C00H C00F H00F 119.5 . . ?
C009 C00G C00D 120.24(14) . . ?
C009 C00G H00G 119.9 . . ?
C00D C00G H00G 119.9 . . ?
C00F C00H C00J 119.63(13) . . ?
C00F C00H C00K 120.22(13) . . ?
C00K C00H C00J 120.10(13) . . ?
C00K C00I H00I 118.6 . . ?
C00L C00I H00I 118.6 . . ?
C00L C00I C00K 122.75(14) . . ?
O004 C00J N005 124.01(14) . . ?
O004 C00J C00H 122.09(14) . . ?
N005 C00J C00H 113.90(13) . . ?
C00H C00K C00E 124.68(13) . . ?
C00I C00K C00E 117.68(13) . . ?
C00I C00K C00H 117.50(14) . . ?
C00B C00L C00I 118.90(14) . . ?
C00B C00L H00L 120.5 . . ?
C00I C00L H00L 120.5 . . ?
O003 C00M N007 124.37(14) . . ?
O003 C00M C00D 122.65(14) . . ?
N007 C00M C00D 112.97(13) . . ?
N007 C00N C00P 114.63(13) . . ?
C00V C00N N007 125.22(14) . . ?
C00V C00N C00P 120.15(14) . . ?
N005 C00O C00T 114.15(13) . . ?
C00Y C00O N005 125.40(15) . . ?
C00Y C00O C00T 120.45(14) . . ?
N008 C00P C00N 117.60(14) . . ?
N008 C00P C00S 123.23(15) . . ?
C00S C00P C00N 119.17(15) . . ?
O001 C00Q H00B 109.5 . . ?
O001 C00Q H00D 109.5 . . ?
O001 C00Q H00E 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
H00B C00Q H00E 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
O002 C00R H00H 109.5 . . ?
O002 C00R H00J 109.5 . . ?
O002 C00R H00K 109.5 . . ?
H00H C00R H00J 109.5 . . ?
H00H C00R H00K 109.5 . . ?
H00J C00R H00K 109.5 . . ?
C00P C00S C015 116.51(16) . . ?
C00Z C00S C00P 119.21(15) . . ?
C00Z C00S C015 124.28(15) . . ?
N006 C00T C00O 117.71(13) . . ?
N006 C00T C012 122.96(15) . . ?
C012 C00T C00O 119.32(15) . . ?
N008 C00U H00U 118.1 . . ?
N008 C00U C011 123.82(17) . . ?
C011 C00U H00U 118.1 . . ?
C00N C00V H00V 120.1 . . ?
C00N C00V C00W 119.84(15) . . ?
C00W C00V H00V 120.1 . . ?
C00V C00W H00W 119.3 . . ?
C00Z C00W C00V 121.43(16) . . ?
C00Z C00W H00W 119.3 . . ?
N006 C00X H00X 118.1 . . ?
N006 C00X C016 123.86(17) . . ?
C016 C00X H00X 118.1 . . ?
C00O C00Y H00Y 120.3 . . ?
C00O C00Y C010 119.38(16) . . ?
C010 C00Y H00Y 120.3 . . ?
C00S C00Z H00Z 119.9 . . ?
C00W C00Z C00S 120.19(15) . . ?
C00W C00Z H00Z 119.9 . . ?
C00Y C010 H010 119.3 . . ?
C013 C010 C00Y 121.42(16) . . ?
C013 C010 H010 119.3 . . ?
C00U C011 H011 120.6 . . ?
C015 C011 C00U 118.90(16) . . ?
C015 C011 H011 120.6 . . ?
C013 C012 C00T 119.07(16) . . ?
C013 C012 C014 124.47(15) . . ?
C014 C012 C00T 116.45(16) . . ?
C010 C013 C012 120.33(15) . . ?
C010 C013 H013 119.8 . . ?
C012 C013 H013 119.8 . . ?
C012 C014 H014 119.7 . . ?
C016 C014 C012 120.60(15) . . ?
C016 C014 H014 119.7 . . ?
C00S C015 H015 120.0 . . ?
C011 C015 C00S 120.02(16) . . ?
C011 C015 H015 120.0 . . ?
C00X C016 H016 120.8 . . ?
C014 C016 C00X 118.32(17) . . ?
C014 C016 H016 120.8 . . ?

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
O001 C009 C00C C00A -176.27(13) . . . . ?
O001 C009 C00G C00D 175.91(13) . . . . ?
O002 C00B C00F C00H -177.59(13) . . . . ?
O002 C00B C00L C00I 177.59(14) . . . . ?
N005 C00O C00T N006 -0.3(2) . . . . ?
N005 C00O C00T C012 -179.62(14) . . . . ?
N005 C00O C00Y C010 178.92(15) . . . . ?
N006 C00T C012 C013 -178.74(15) . . . . ?
N006 C00T C012 C014 1.6(2) . . . . ?
N006 C00X C016 C014 1.7(3) . . . . ?
N007 C00N C00P N008 0.7(2) . . . . ?
N007 C00N C00P C00S -178.60(14) . . . . ?
N007 C00N C00V C00W 178.85(16) . . . . ?
N008 C00P C00S C00Z -179.93(15) . . . . ?
N008 C00P C00S C015 -0.7(2) . . . . ?
N008 C00U C011 C015 -0.6(3) . . . . ?
C00A C00E C00K C00H 123.19(16) . . . . ?
C00A C00E C00K C00I -61.22(19) . . . . ?
C00B C00F C00H C00J -177.31(14) . . . . ?
C00B C00F C00H C00K 0.2(2) . . . . ?
C00C C009 C00G C00D -3.3(2) . . . . ?
C00C C00A C00E C00D -2.7(2) . . . . ?
C00C C00A C00E C00K 171.86(13) . . . . ?
C00D C00E C00K C00H -62.6(2) . . . . ?
C00D C00E C00K C00I 112.98(17) . . . . ?
C00E C00A C00C C009 0.0(2) . . . . ?
C00E C00D C00G C009 0.6(2) . . . . ?
C00E C00D C00M O003 -50.5(2) . . . . ?
C00E C00D C00M N007 130.36(15) . . . . ?
C00F C00B C00L C00I -3.4(2) . . . . ?
C00F C00H C00J O004 135.22(16) . . . . ?
C00F C00H C00J N005 -43.9(2) . . . . ?
C00F C00H C00K C00E 172.21(14) . . . . ?
C00F C00H C00K C00I -3.4(2) . . . . ?
C00G C009 C00C C00A 3.0(2) . . . . ?
C00G C00D C00E C00A 2.3(2) . . . . ?
C00G C00D C00E C00K -171.99(13) . . . . ?
C00G C00D C00M O003 125.76(17) . . . . ?
C00G C00D C00M N007 -53.38(19) . . . . ?
C00J N005 C00O C00T 172.09(15) . . . . ?
C00J N005 C00O C00Y -8.4(3) . . . . ?
C00J C00H C00K C00E -10.3(2) . . . . ?
C00J C00H C00K C00I 174.08(14) . . . . ?
C00K C00H C00J O004 -42.3(2) . . . . ?
C00K C00H C00J N005 138.57(15) . . . . ?
C00K C00I C00L C00B 0.0(2) . . . . ?
C00L C00B C00F C00H 3.3(2) . . . . ?
C00L C00I C00K C00E -172.58(14) . . . . ?
C00L C00I C00K C00H 3.3(2) . . . . ?
C00M N007 C00N C00P 162.86(15) . . . . ?
C00M N007 C00N C00V -17.1(3) . . . . ?
C00M C00D C00E C00A 178.48(13) . . . . ?
C00M C00D C00E C00K 4.2(2) . . . . ?
C00M C00D C00G C009 -175.67(14) . . . . ?
C00N N007 C00M O003 4.5(3) . . . . ?
C00N N007 C00M C00D -176.39(14) . . . . ?
C00N C00P C00S C00Z -0.7(2) . . . . ?
C00N C00P C00S C015 178.56(14) . . . . ?
C00N C00V C00W C00Z 0.2(3) . . . . ?
C00O N005 C00J O004 0.1(3) . . . . ?
C00O N005 C00J C00H 179.24(14) . . . . ?
C00O C00T C012 C013 0.6(2) . . . . ?
C00O C00T C012 C014 -179.14(15) . . . . ?
C00O C00Y C010 C013 1.0(3) . . . . ?
C00P N008 C00U C011 0.0(3) . . . . ?
C00P C00N C00V C00W -1.1(2) . . . . ?
C00P C00S C00Z C00W -0.2(3) . . . . ?
C00P C00S C015 C011 0.0(2) . . . . ?
C00Q O001 C009 C00C 167.97(13) . . . . ?
C00Q O001 C009 C00G -11.2(2) . . . . ?
C00R O002 C00B C00F 169.32(13) . . . . ?
C00R O002 C00B C00L -11.6(2) . . . . ?
C00T N006 C00X C016 -0.6(3) . . . . ?
C00T C00O C00Y C010 -1.6(2) . . . . ?
C00T C012 C013 C010 -1.2(3) . . . . ?
C00T C012 C014 C016 -0.4(3) . . . . ?
C00U N008 C00P C00N -178.55(15) . . . . ?
C00U N008 C00P C00S 0.7(2) . . . . ?
C00U C011 C015 C00S 0.6(3) . . . . ?
C00V C00N C00P N008 -179.38(15) . . . . ?
C00V C00N C00P C00S 1.3(2) . . . . ?
C00V C00W C00Z C00S 0.5(3) . . . . ?
C00X N006 C00T C00O 179.59(15) . . . . ?
C00X N006 C00T C012 -1.1(2) . . . . ?
C00Y C00O C00T N006 -179.79(14) . . . . ?
C00Y C00O C00T C012 0.9(2) . . . . ?
C00Y C010 C013 C012 0.5(3) . . . . ?
C00Z C00S C015 C011 179.21(17) . . . . ?
C012 C014 C016 C00X -1.1(3) . . . . ?
C013 C012 C014 C016 179.93(18) . . . . ?
C014 C012 C013 C010 178.45(18) . . . . ?
C015 C00S C00Z C00W -179.38(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2157183'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 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         ?
_chemical_formula_sum            'C68 H48 N4 O4'
_chemical_formula_weight         985.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   8.8678(11)
_cell_length_b                   34.130(4)
_cell_length_c                   8.4805(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2566.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3505
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.68

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22557
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_full        25.242
_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 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             4528
_reflns_number_gt                3887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.851
_reflns_Friedel_fraction_full    0.860

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.1350P] 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 1335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.8(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4528
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
O1 O 0.7385(2) 0.37375(6) 0.4333(3) 0.0278(5) Uani 1 1 d . . . . .
O1A O 1.2299(2) 0.38546(7) 0.6730(3) 0.0344(6) Uani 1 1 d . . . . .
N1 N 0.4966(3) 0.38730(8) 0.4987(3) 0.0280(6) Uani 1 1 d . . . . .
H1 H 0.434091 0.391424 0.577529 0.034 Uiso 1 1 calc R U . . .
N1A N 1.0251(3) 0.35393(7) 0.5715(3) 0.0288(6) Uani 1 1 d . . . . .
H1A H 0.934274 0.357609 0.532425 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7993(3) 0.40152(9) 0.7612(3) 0.0250(7) Uani 1 1 d . . . . .
C1A C 0.8764(3) 0.43078(8) 0.6573(3) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.8414(4) 0.39844(10) 0.9191(4) 0.0306(7) Uani 1 1 d . . . . .
H2 H 0.923355 0.413606 0.957523 0.037 Uiso 1 1 calc R U . . .
C2A C 0.8079(4) 0.46671(9) 0.6287(4) 0.0304(7) Uani 1 1 d . . . . .
H2A H 0.710711 0.471897 0.670890 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 0.37358(10) 1.0206(4) 0.0347(8) Uani 1 1 d . . . . .
H3 H 0.794661 0.371874 1.128172 0.042 Uiso 1 1 calc R U . . .
C3A C 0.8803(4) 0.49515(10) 0.5388(4) 0.0357(8) Uani 1 1 d . . . . .
H3A H 0.832402 0.519607 0.520090 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6473(4) 0.35136(10) 0.9652(4) 0.0362(8) Uani 1 1 d . . . . .
H4 H 0.596127 0.333989 1.034431 0.043 Uiso 1 1 calc R U . . .
C4A C 1.0206(4) 0.48804(10) 0.4771(4) 0.0404(9) Uani 1 1 d . . . . .
H4A H 1.069191 0.507409 0.414771 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6025(4) 0.35416(9) 0.8088(4) 0.0309(7) Uani 1 1 d . . . . .
H5 H 0.519801 0.339079 0.771672 0.037 Uiso 1 1 calc R U . . .
C5A C 1.0909(4) 0.45271(10) 0.5058(4) 0.0353(8) Uani 1 1 d . . . . .
H5A H 1.188935 0.448079 0.464609 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6788(3) 0.37905(9) 0.7068(3) 0.0253(7) Uani 1 1 d . . . . .
C6A C 1.0203(3) 0.42394(9) 0.5940(4) 0.0272(7) Uani 1 1 d . . . . .
C7 C 0.6402(3) 0.37993(8) 0.5339(3) 0.0242(7) Uani 1 1 d . . . . .
C7A C 1.1009(4) 0.38593(9) 0.6180(3) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.4363(3) 0.38902(10) 0.3418(4) 0.0285(7) Uani 1 1 d . . . . .
C8A C 1.0776(4) 0.31474(9) 0.5794(4) 0.0339(8) Uani 1 1 d . . . . .
C9 C 0.3265(3) 0.36289(10) 0.3008(4) 0.0338(8) Uani 1 1 d . . . . .
H9 H 0.296900 0.343052 0.373002 0.041 Uiso 1 1 calc R U . . .
C9A C 1.1565(4) 0.30155(12) 0.7069(5) 0.0483(10) Uani 1 1 d . . . . .
H9A H 1.177812 0.318696 0.792324 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2570(4) 0.36524(12) 0.1519(4) 0.0406(9) Uani 1 1 d . . . . .
H10 H 0.179868 0.347163 0.124603 0.049 Uiso 1 1 calc R U . . .
C10A C 1.2063(5) 0.26228(13) 0.7113(6) 0.0608(12) Uani 1 1 d . . . . .
H10A H 1.263911 0.253352 0.798630 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2996(4) 0.39319(11) 0.0470(4) 0.0400(9) Uani 1 1 d . . . . .
H11 H 0.252609 0.394302 -0.053582 0.048 Uiso 1 1 calc R U . . .
C11A C 1.1732(5) 0.23715(12) 0.5925(6) 0.0580(12) Uani 1 1 d . . . . .
H11A H 1.207230 0.210792 0.597903 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4130(4) 0.42069(10) 0.0859(4) 0.0321(7) Uani 1 1 d . . . . .
C12A C 1.0891(4) 0.24965(10) 0.4614(5) 0.0471(10) Uani 1 1 d . . . . .
C13 C 0.4824(3) 0.41904(9) 0.2369(4) 0.0277(7) Uani 1 1 d . . . . .
C13A C 1.0420(4) 0.28936(9) 0.4528(5) 0.0352(8) Uani 1 1 d . . . . .
C14 C 0.5932(4) 0.44730(9) 0.2747(4) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.639473 0.446908 0.375725 0.036 Uiso 1 1 calc R U . . .
C14A C 0.9630(4) 0.30145(10) 0.3168(4) 0.0385(8) Uani 1 1 d . . . . .
H14A H 0.932740 0.328052 0.307341 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6344(4) 0.47514(10) 0.1675(4) 0.0363(8) Uani 1 1 d . . . . .
H15 H 0.708822 0.493966 0.194950 0.044 Uiso 1 1 calc R U . . .
C15A C 0.9290(4) 0.27581(12) 0.1983(6) 0.0564(11) Uani 1 1 d . . . . .
H15A H 0.876379 0.284734 0.107587 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5681(4) 0.47631(10) 0.0173(4) 0.0405(9) Uani 1 1 d . . . . .
H16 H 0.598221 0.495700 -0.056653 0.049 Uiso 1 1 calc R U . . .
C16A C 0.9714(5) 0.23642(13) 0.2103(7) 0.0711(15) Uani 1 1 d . . . . .
H16A H 0.944294 0.218469 0.129537 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4607(4) 0.44965(11) -0.0222(4) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.416835 0.450508 -0.124345 0.046 Uiso 1 1 calc R U . . .
C17A C 1.0509(5) 0.22386(11) 0.3365(7) 0.0615(13) Uani 1 1 d . . . . .
H17A H 1.081828 0.197240 0.341621 0.074 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
O1 C7 1.238(4) . ?
O1A C7A 1.235(4) . ?
N1 C7 1.331(4) . ?
N1 C8 1.435(4) . ?
N1 H1 0.8800 . ?
N1A C7A 1.342(4) . ?
N1A C8A 1.418(4) . ?
N1A H1A 0.8800 . ?
C1 C6 1.393(4) . ?
C1 C2 1.394(4) . ?
C1 C1A 1.497(4) . ?
C1A C2A 1.390(4) . ?
C1A C6A 1.404(4) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C2A C3A 1.391(5) . ?
C2A H2A 0.9500 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C3A C4A 1.371(5) . ?
C3A H3A 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C4A C5A 1.379(5) . ?
C4A H4A 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C5A C6A 1.384(4) . ?
C5A H5A 0.9500 . ?
C6 C7 1.507(4) . ?
C6A C7A 1.495(4) . ?
C8 C9 1.365(4) . ?
C8 C13 1.417(4) . ?
C8A C9A 1.365(5) . ?
C8A C13A 1.415(5) . ?
C9 C10 1.407(5) . ?
C9 H9 0.9500 . ?
C9A C10A 1.412(5) . ?
C9A H9A 0.9500 . ?
C10 C11 1.358(5) . ?
C10 H10 0.9500 . ?
C10A C11A 1.355(6) . ?
C10A H10A 0.9500 . ?
C11 C12 1.415(5) . ?
C11 H11 0.9500 . ?
C11A C12A 1.405(6) . ?
C11A H11A 0.9500 . ?
C12 C17 1.413(5) . ?
C12 C13 1.422(4) . ?
C12A C17A 1.418(6) . ?
C12A C13A 1.420(5) . ?
C13 C14 1.414(4) . ?
C13A C14A 1.412(5) . ?
C14 C15 1.365(5) . ?
C14 H14 0.9500 . ?
C14A C15A 1.366(5) . ?
C14A H14A 0.9500 . ?
C15 C16 1.404(5) . ?
C15 H15 0.9500 . ?
C15A C16A 1.400(6) . ?
C15A H15A 0.9500 . ?
C16 C17 1.359(5) . ?
C16 H16 0.9500 . ?
C16A C17A 1.351(7) . ?
C16A H16A 0.9500 . ?
C17 H17 0.9500 . ?
C17A H17A 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
C7 N1 C8 124.9(2) . . ?
C7 N1 H1 117.6 . . ?
C8 N1 H1 117.6 . . ?
C7A N1A C8A 126.1(3) . . ?
C7A N1A H1A 116.9 . . ?
C8A N1A H1A 116.9 . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 C1A 121.5(3) . . ?
C2 C1 C1A 119.5(3) . . ?
C2A C1A C6A 118.5(3) . . ?
C2A C1A C1 119.5(3) . . ?
C6A C1A C1 122.0(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C1A C2A C3A 120.6(3) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3A C4A C5A 119.9(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4A C5A C6A 120.7(3) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C7 120.5(3) . . ?
C1 C6 C7 119.0(3) . . ?
C5A C6A C1A 120.0(3) . . ?
C5A C6A C7A 118.2(3) . . ?
C1A C6A C7A 121.8(3) . . ?
O1 C7 N1 123.4(3) . . ?
O1 C7 C6 120.5(3) . . ?
N1 C7 C6 116.0(2) . . ?
O1A C7A N1A 124.3(3) . . ?
O1A C7A C6A 120.3(3) . . ?
N1A C7A C6A 115.3(3) . . ?
C9 C8 C13 121.2(3) . . ?
C9 C8 N1 118.4(3) . . ?
C13 C8 N1 120.3(3) . . ?
C9A C8A C13A 120.9(3) . . ?
C9A C8A N1A 121.1(3) . . ?
C13A C8A N1A 117.9(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C8A C9A C10A 119.6(4) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11A C10A C9A 120.9(4) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C10A C11A C12A 120.7(4) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C17 C12 C11 121.7(3) . . ?
C17 C12 C13 118.9(3) . . ?
C11 C12 C13 119.4(3) . . ?
C11A C12A C17A 121.9(4) . . ?
C11A C12A C13A 119.1(4) . . ?
C17A C12A C13A 119.0(4) . . ?
C14 C13 C8 123.5(3) . . ?
C14 C13 C12 118.6(3) . . ?
C8 C13 C12 118.0(3) . . ?
C14A C13A C8A 123.5(3) . . ?
C14A C13A C12A 117.8(3) . . ?
C8A C13A C12A 118.7(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15A C14A C13A 121.6(3) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14A C15A C16A 120.2(4) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17A C16A C15A 120.2(4) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C16A C17A C12A 121.3(4) . . ?
C16A C17A H17A 119.4 . . ?
C12A C17A H17A 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 C1A C2A 77.2(4) . . . . ?
C2 C1 C1A C2A -98.3(3) . . . . ?
C6 C1 C1A C6A -106.2(3) . . . . ?
C2 C1 C1A C6A 78.3(4) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C1A C1 C2 C3 175.6(3) . . . . ?
C6A C1A C2A C3A 0.2(4) . . . . ?
C1 C1A C2A C3A 176.9(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1A C2A C3A C4A 0.0(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2A C3A C4A C5A -0.8(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C3A C4A C5A C6A 1.2(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 174.8(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C1A C1 C6 C5 -175.4(3) . . . . ?
C2 C1 C6 C7 -175.4(3) . . . . ?
C1A C1 C6 C7 9.1(4) . . . . ?
C4A C5A C6A C1A -0.9(5) . . . . ?
C4A C5A C6A C7A 178.7(3) . . . . ?
C2A C1A C6A C5A 0.2(4) . . . . ?
C1 C1A C6A C5A -176.4(3) . . . . ?
C2A C1A C6A C7A -179.4(3) . . . . ?
C1 C1A C6A C7A 4.0(4) . . . . ?
C8 N1 C7 O1 0.1(5) . . . . ?
C8 N1 C7 C6 -179.3(3) . . . . ?
C5 C6 C7 O1 -123.6(3) . . . . ?
C1 C6 C7 O1 51.9(4) . . . . ?
C5 C6 C7 N1 55.9(4) . . . . ?
C1 C6 C7 N1 -128.6(3) . . . . ?
C8A N1A C7A O1A 1.1(5) . . . . ?
C8A N1A C7A C6A 179.0(3) . . . . ?
C5A C6A C7A O1A 54.2(4) . . . . ?
C1A C6A C7A O1A -126.2(3) . . . . ?
C5A C6A C7A N1A -123.8(3) . . . . ?
C1A C6A C7A N1A 55.8(4) . . . . ?
C7 N1 C8 C9 118.4(3) . . . . ?
C7 N1 C8 C13 -66.1(4) . . . . ?
C7A N1A C8A C9A 40.4(5) . . . . ?
C7A N1A C8A C13A -141.3(3) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
N1 C8 C9 C10 175.7(3) . . . . ?
C13A C8A C9A C10A 1.4(5) . . . . ?
N1A C8A C9A C10A 179.7(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C8A C9A C10A C11A -1.9(6) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C9A C10A C11A C12A 0.4(6) . . . . ?
C10 C11 C12 C17 179.0(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10A C11A C12A C17A -179.1(4) . . . . ?
C10A C11A C12A C13A 1.5(6) . . . . ?
C9 C8 C13 C14 178.6(3) . . . . ?
N1 C8 C13 C14 3.3(4) . . . . ?
C9 C8 C13 C12 -1.3(4) . . . . ?
N1 C8 C13 C12 -176.6(3) . . . . ?
C17 C12 C13 C14 2.0(4) . . . . ?
C11 C12 C13 C14 -178.6(3) . . . . ?
C17 C12 C13 C8 -178.1(3) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C9A C8A C13A C14A -178.9(3) . . . . ?
N1A C8A C13A C14A 2.8(5) . . . . ?
C9A C8A C13A C12A 0.5(5) . . . . ?
N1A C8A C13A C12A -177.8(3) . . . . ?
C11A C12A C13A C14A 177.5(3) . . . . ?
C17A C12A C13A C14A -2.0(5) . . . . ?
C11A C12A C13A C8A -1.9(5) . . . . ?
C17A C12A C13A C8A 178.6(3) . . . . ?
C8 C13 C14 C15 179.0(3) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C8A C13A C14A C15A -179.0(3) . . . . ?
C12A C13A C14A C15A 1.6(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13A C14A C15A C16A 0.5(6) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C14A C15A C16A C17A -2.4(7) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C11 C12 C17 C16 178.9(3) . . . . ?
C13 C12 C17 C16 -1.7(5) . . . . ?
C15A C16A C17A C12A 2.0(7) . . . . ?
C11A C12A C17A C16A -179.2(4) . . . . ?
C13A C12A C17A C16A 0.2(6) . . . . ?

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
N1 H1 O1A 0.88 1.99 2.790(3) 149.8 1_455 yes
N1A H1A O1 0.88 2.01 2.880(3) 171.6 . yes

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_1n
_database_code_depnum_ccdc_archive 'CCDC 2157186'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-05-23 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         'C32 H20 N4 O2 Te, C H2 Cl2, H2 O'
_chemical_formula_sum            'C33 H24 Cl2 N4 O3 Te'

_chemical_formula_weight         723.06

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'
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                   11.0974(8)
_cell_length_b                   11.6191(7)
_cell_length_c                   11.6886(6)
_cell_angle_alpha                81.846(3)
_cell_angle_beta                 70.846(2)
_cell_angle_gamma                81.139(2)
_cell_volume                     1399.98(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.99

_exptl_crystal_description       rectangle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37477
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7163
_reflns_number_gt                6440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0220P)²+1.3560P] 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         7163
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.45987(2) 0.35323(2) 0.40137(2) 0.01504(5) Uani 1 1 d . . . . .
O1 O 0.24045(17) 0.68386(14) 0.48039(15) 0.0259(4) Uani 1 1 d . . . . .
O1S O 0.3216(2) -0.0104(2) 0.0695(2) 0.0482(5) Uani 1 1 d G . . . .
H1SC H 0.376882 0.017912 0.092790 0.072 Uiso 1 1 d G U . . .
H1SD H 0.367155 -0.041057 0.002659 0.072 Uiso 1 1 d G U . . .
O2 O 0.48871(17) 0.11257(14) 0.14600(15) 0.0254(4) Uani 1 1 d . . . . .
N1 N 0.33442(18) 0.49436(15) 0.51011(16) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.33378(18) 0.27271(16) 0.62232(17) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.54439(18) 0.23557(16) 0.25386(16) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.62845(19) 0.11615(16) 0.43943(17) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.4729(2) 0.49996(18) 0.26812(19) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.5475(2) 0.5004(2) 0.1469(2) 0.0205(4) Uani 1 1 d . . . . .
H2 H 0.596654 0.430783 0.115681 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5490(2) 0.6047(2) 0.0718(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.599820 0.606213 -0.011417 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4776(2) 0.7061(2) 0.1167(2) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.480451 0.776948 0.064582 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4017(2) 0.7051(2) 0.2374(2) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.351370 0.774515 0.267868 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3999(2) 0.60125(19) 0.3138(2) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.3168(2) 0.59846(19) 0.4435(2) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.2701(2) 0.47775(19) 0.63665(19) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.2075(2) 0.56657(19) 0.7097(2) 0.0193(4) Uani 1 1 d . . . . .
H9 H 0.204004 0.645298 0.674215 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1488(2) 0.5421(2) 0.8361(2) 0.0235(5) Uani 1 1 d . . . . .
H10 H 0.105837 0.604864 0.883684 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1523(2) 0.4305(2) 0.8916(2) 0.0242(5) Uani 1 1 d . . . . .
H11 H 0.112134 0.415946 0.976809 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2160(2) 0.3372(2) 0.8215(2) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.2738(2) 0.36051(19) 0.6937(2) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.3410(2) 0.1640(2) 0.6725(2) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.382804 0.103532 0.621352 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2897(2) 0.1333(2) 0.7983(2) 0.0254(5) Uani 1 1 d . . . . .
H15 H 0.298123 0.054124 0.831450 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2278(2) 0.2194(2) 0.8714(2) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.192328 0.200262 0.956611 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2975(2) 0.30908(18) 0.36808(19) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.1718(2) 0.3480(2) 0.4305(2) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.153191 0.392419 0.497803 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0732(2) 0.3215(2) 0.3937(2) 0.0259(5) Uani 1 1 d . . . . .
H19 H -0.013461 0.346613 0.436897 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1007(2) 0.2586(2) 0.2943(2) 0.0248(5) Uani 1 1 d . . . . .
H20 H 0.032988 0.243252 0.267738 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2266(2) 0.2179(2) 0.2333(2) 0.0223(5) Uani 1 1 d . . . . .
H21 H 0.245017 0.173886 0.165800 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3260(2) 0.24182(18) 0.27121(19) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.4619(2) 0.19084(18) 0.21547(19) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.6737(2) 0.18310(18) 0.2269(2) 0.0187(4) Uani 1 1 d . . . . .
C25 C 0.7576(2) 0.1882(2) 0.1106(2) 0.0231(5) Uani 1 1 d . . . . .
H25 H 0.729138 0.227382 0.045480 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8863(2) 0.1357(2) 0.0865(2) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.942834 0.139114 0.005311 0.032 Uiso 1 1 calc R U . . .
C27 C 0.9296(2) 0.0803(2) 0.1788(2) 0.0269(5) Uani 1 1 d . . . . .
H27 H 1.016369 0.046175 0.161817 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8458(2) 0.07347(19) 0.3000(2) 0.0237(5) Uani 1 1 d . . . . .
C29 C 0.7157(2) 0.12385(18) 0.3252(2) 0.0188(4) Uani 1 1 d . . . . .
C30 C 0.6695(3) 0.0612(2) 0.5286(2) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.609699 0.055705 0.608306 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7966(3) 0.0100(2) 0.5129(3) 0.0323(6) Uani 1 1 d . . . . .
H31 H 0.821002 -0.028236 0.580731 0.039 Uiso 1 1 calc R U . . .
C32 C 0.8840(3) 0.0158(2) 0.4000(3) 0.0297(5) Uani 1 1 d . . . . .
H32 H 0.970164 -0.018426 0.388037 0.036 Uiso 1 1 calc R U . . .
Cl1S Cl 0.04377(9) 0.76616(7) 0.24990(8) 0.0523(2) Uani 1 1 d . . . . .
Cl2S Cl 0.18796(7) 0.55811(6) 0.13682(6) 0.03887(16) Uani 1 1 d . . . . .
C1S C 0.0825(3) 0.6147(2) 0.2689(2) 0.0329(6) Uani 1 1 d . . . . .
H1SA H 0.002618 0.576675 0.294371 0.039 Uiso 1 1 calc R U . . .
H1SB H 0.122070 0.595390 0.334898 0.039 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 C17 2.112(2) . ?
Te1 C1 2.128(2) . ?
Te1 N3 2.2213(18) . ?
Te1 N1 2.2292(18) . ?
O1 C7 1.229(3) . ?
O1S H1SC 0.8699 . ?
O1S H1SD 0.8699 . ?
O2 C23 1.242(3) . ?
N1 C7 1.367(3) . ?
N1 C8 1.415(3) . ?
N2 C14 1.318(3) . ?
N2 C13 1.360(3) . ?
N3 C23 1.339(3) . ?
N3 C24 1.420(3) . ?
N4 C30 1.318(3) . ?
N4 C29 1.368(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.493(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.430(3) . ?
C9 C10 1.412(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.414(3) . ?
C12 C13 1.423(3) . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(3) . ?
C24 C25 1.372(3) . ?
C24 C29 1.429(3) . ?
C25 C26 1.416(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.418(3) . ?
C28 C29 1.422(3) . ?
C30 C31 1.407(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Cl1S C1S 1.746(3) . ?
Cl2S C1S 1.747(3) . ?
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
C17 Te1 C1 91.18(8) . . ?
C17 Te1 N3 76.59(8) . . ?
C1 Te1 N3 89.64(7) . . ?
C17 Te1 N1 89.14(8) . . ?
C1 Te1 N1 77.80(7) . . ?
N3 Te1 N1 160.85(7) . . ?
H1SC O1S H1SD 104.5 . . ?
C7 N1 C8 121.49(18) . . ?
C7 N1 Te1 114.61(14) . . ?
C8 N1 Te1 123.78(13) . . ?
C14 N2 C13 119.48(19) . . ?
C23 N3 C24 119.59(18) . . ?
C23 N3 Te1 116.71(14) . . ?
C24 N3 Te1 121.18(14) . . ?
C30 N4 C29 117.4(2) . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 Te1 125.64(16) . . ?
C6 C1 Te1 113.54(15) . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C7 120.17(19) . . ?
C5 C6 C7 120.0(2) . . ?
O1 C7 N1 126.3(2) . . ?
O1 C7 C6 120.3(2) . . ?
N1 C7 C6 113.33(18) . . ?
C9 C8 N1 125.0(2) . . ?
C9 C8 C13 117.7(2) . . ?
N1 C8 C13 117.32(18) . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C16 123.4(2) . . ?
C11 C12 C13 119.4(2) . . ?
C16 C12 C13 117.2(2) . . ?
N2 C13 C12 121.31(19) . . ?
N2 C13 C8 118.01(19) . . ?
C12 C13 C8 120.68(19) . . ?
N2 C14 C15 123.0(2) . . ?
N2 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C12 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C12 C16 H16 119.8 . . ?
C18 C17 C22 121.0(2) . . ?
C18 C17 Te1 124.37(16) . . ?
C22 C17 Te1 114.53(16) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.3(2) . . ?
C17 C22 C23 118.9(2) . . ?
C21 C22 C23 121.7(2) . . ?
O2 C23 N3 126.4(2) . . ?
O2 C23 C22 121.3(2) . . ?
N3 C23 C22 112.25(18) . . ?
C25 C24 N3 122.0(2) . . ?
C25 C24 C29 119.9(2) . . ?
N3 C24 C29 118.10(19) . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C32 123.1(2) . . ?
C27 C28 C29 119.8(2) . . ?
C32 C28 C29 117.0(2) . . ?
N4 C29 C28 122.8(2) . . ?
N4 C29 C24 118.5(2) . . ?
C28 C29 C24 118.7(2) . . ?
N4 C30 C31 123.9(2) . . ?
N4 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C28 119.5(2) . . ?
C31 C32 H32 120.3 . . ?
C28 C32 H32 120.3 . . ?
Cl1S C1S Cl2S 112.92(15) . . ?
Cl1S C1S H1SA 109.0 . . ?
Cl2S C1S H1SA 109.0 . . ?
Cl1S C1S H1SB 109.0 . . ?
Cl2S C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?

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 0.7(3) . . . . ?
Te1 C1 C2 C3 -177.88(17) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
Te1 C1 C6 C5 178.39(17) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
Te1 C1 C6 C7 -3.3(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C8 N1 C7 O1 -5.2(4) . . . . ?
Te1 N1 C7 O1 170.79(19) . . . . ?
C8 N1 C7 C6 175.91(19) . . . . ?
Te1 N1 C7 C6 -8.1(2) . . . . ?
C1 C6 C7 O1 -171.1(2) . . . . ?
C5 C6 C7 O1 7.2(3) . . . . ?
C1 C6 C7 N1 7.8(3) . . . . ?
C5 C6 C7 N1 -173.9(2) . . . . ?
C7 N1 C8 C9 -14.5(3) . . . . ?
Te1 N1 C8 C9 169.89(17) . . . . ?
C7 N1 C8 C13 167.6(2) . . . . ?
Te1 N1 C8 C13 -8.0(3) . . . . ?
N1 C8 C9 C10 -178.2(2) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C16 178.1(2) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C14 N2 C13 C12 -1.4(3) . . . . ?
C14 N2 C13 C8 178.7(2) . . . . ?
C11 C12 C13 N2 -178.6(2) . . . . ?
C16 C12 C13 N2 2.2(3) . . . . ?
C11 C12 C13 C8 1.4(3) . . . . ?
C16 C12 C13 C8 -177.8(2) . . . . ?
C9 C8 C13 N2 179.3(2) . . . . ?
N1 C8 C13 N2 -2.7(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
N1 C8 C13 C12 177.4(2) . . . . ?
C13 N2 C14 C15 -0.4(4) . . . . ?
N2 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C12 -0.2(4) . . . . ?
C11 C12 C16 C15 179.4(2) . . . . ?
C13 C12 C16 C15 -1.4(3) . . . . ?
C22 C17 C18 C19 -1.5(3) . . . . ?
Te1 C17 C18 C19 174.47(17) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C19 C20 C21 2.3(4) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C18 C17 C22 C21 2.9(3) . . . . ?
Te1 C17 C22 C21 -173.41(16) . . . . ?
C18 C17 C22 C23 -173.35(19) . . . . ?
Te1 C17 C22 C23 10.3(2) . . . . ?
C20 C21 C22 C17 -1.7(3) . . . . ?
C20 C21 C22 C23 174.4(2) . . . . ?
C24 N3 C23 O2 -7.9(3) . . . . ?
Te1 N3 C23 O2 -170.12(17) . . . . ?
C24 N3 C23 C22 169.17(18) . . . . ?
Te1 N3 C23 C22 6.9(2) . . . . ?
C17 C22 C23 O2 165.7(2) . . . . ?
C21 C22 C23 O2 -10.4(3) . . . . ?
C17 C22 C23 N3 -11.5(3) . . . . ?
C21 C22 C23 N3 172.4(2) . . . . ?
C23 N3 C24 C25 68.7(3) . . . . ?
Te1 N3 C24 C25 -129.84(19) . . . . ?
C23 N3 C24 C29 -111.4(2) . . . . ?
Te1 N3 C24 C29 50.0(2) . . . . ?
N3 C24 C25 C26 179.6(2) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C26 C27 C28 C32 179.1(2) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C30 N4 C29 C28 1.2(3) . . . . ?
C30 N4 C29 C24 -180.0(2) . . . . ?
C27 C28 C29 N4 177.2(2) . . . . ?
C32 C28 C29 N4 -1.5(3) . . . . ?
C27 C28 C29 C24 -1.5(3) . . . . ?
C32 C28 C29 C24 179.8(2) . . . . ?
C25 C24 C29 N4 -177.4(2) . . . . ?
N3 C24 C29 N4 2.7(3) . . . . ?
C25 C24 C29 C28 1.4(3) . . . . ?
N3 C24 C29 C28 -178.43(19) . . . . ?
C29 N4 C30 C31 -0.3(4) . . . . ?
N4 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C28 0.1(4) . . . . ?
C27 C28 C32 C31 -177.9(2) . . . . ?
C29 C28 C32 C31 0.8(4) . . . . ?

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
C9 H9 O1 0.95 2.16 2.766(3) 120.5 . yes

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_2t
_database_code_depnum_ccdc_archive 'CCDC 2157190'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_2t                  
;
PROBLEM: The value of Rint is greater than 0.18   Rint given   0.198
RESPONSE: The isolated crystals are very tiny and poor in quality, 
          which is weakly diffracted even at low temperature.   
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'C28 H24 N2 O2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 N2 O2'
_chemical_formula_sum            'C28 H24 N2 O2'
_chemical_formula_weight         420.49

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'

_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                   29.849(6)
_cell_length_b                   8.7958(18)
_cell_length_c                   17.216(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.164(9)
_cell_angle_gamma                90
_cell_volume                     4484.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1745
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      19.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29653
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_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             3961
_reflns_number_gt                1917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+2.6879P] 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         3961
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
O1 O 0.36547(8) 0.2380(3) 0.72626(13) 0.0451(7) Uani 1 1 d . . . . .
O1A O 0.37984(8) 0.4787(3) 0.98024(14) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.36353(9) 0.3088(3) 0.59886(16) 0.0359(7) Uani 1 1 d . . . . .
H1 H 0.367389 0.385621 0.567593 0.043 Uiso 1 1 calc R U . . .
N1A N 0.39989(10) 0.3430(3) 0.87688(19) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.37267(11) 0.3334(4) 0.6762(2) 0.0361(9) Uani 1 1 d . . . . .
C8 C 0.34814(12) 0.1691(4) 0.5631(2) 0.0362(9) Uani 1 1 d . . . . .
C1 C 0.37550(11) 0.5802(4) 0.75230(19) 0.0348(9) Uani 1 1 d . . . . .
C1A C 0.33194(11) 0.5442(4) 0.7843(2) 0.0352(9) Uani 1 1 d . . . . .
C7A C 0.37261(12) 0.4380(4) 0.9110(2) 0.0385(9) Uani 1 1 d . . . . .
C2 C 0.39654(11) 0.7202(4) 0.77251(19) 0.0383(9) Uani 1 1 d . . . . .
C6A C 0.33105(11) 0.4865(4) 0.8597(2) 0.0367(9) Uani 1 1 d . . . . .
C6 C 0.39331(11) 0.4851(4) 0.69784(19) 0.0349(9) Uani 1 1 d . . . . .
C3 C 0.43509(11) 0.7603(4) 0.73900(19) 0.0431(10) Uani 1 1 d . . . . .
H3 H 0.449712 0.854144 0.752898 0.052 Uiso 1 1 calc R U . . .
C8B C 0.4413(5) 0.2826(14) 0.9066(7) 0.0411(12) Uani 0.61(5) 1 d G . P A 2
C13B C 0.4609(5) 0.2952(16) 0.9840(6) 0.060(3) Uani 0.484(14) 1 d G . P A 2
H13B H 0.445265 0.346535 1.021106 0.072 Uiso 0.484(14) 1 calc R U P A 2
C12B C 0.5032(5) 0.233(2) 1.0070(8) 0.062(3) Uani 0.484(14) 1 d G . P A 2
H12B H 0.516562 0.241411 1.059914 0.074 Uiso 0.484(14) 1 calc R U P A 2
C11B C 0.5260(5) 0.158(2) 0.9528(12) 0.062(2) Uani 0.484(14) 1 d G . P A 2
H11B H 0.554959 0.115015 0.968510 0.074 Uiso 0.484(14) 1 calc R U P A 2
C10B C 0.5065(7) 0.1451(19) 0.8754(11) 0.060(3) Uani 0.484(14) 1 d G . P A 2
H10B H 0.522059 0.093743 0.838297 0.072 Uiso 0.484(14) 1 calc R U P A 2
C9B C 0.4641(7) 0.2075(17) 0.8524(7) 0.049(3) Uani 0.484(14) 1 d G . P A 2
H9B H 0.450762 0.198865 0.799488 0.059 Uiso 0.484(14) 1 calc R U P A 2
C9 C 0.36727(12) 0.0306(4) 0.5879(2) 0.0449(10) Uani 1 1 d . . . . .
H9 H 0.389153 0.025106 0.632918 0.054 Uiso 1 1 calc R U . . .
C5 C 0.43172(11) 0.5282(4) 0.66514(19) 0.0425(10) Uani 1 1 d . . . . .
H5 H 0.443714 0.463380 0.628719 0.051 Uiso 1 1 calc R U . . .
C4 C 0.45239(12) 0.6655(4) 0.6857(2) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.478565 0.694947 0.663300 0.058 Uiso 1 1 calc R U . . .
C2A C 0.29150(12) 0.5895(4) 0.7391(2) 0.0425(10) Uani 1 1 d . . . . .
C5A C 0.28984(12) 0.4795(4) 0.8909(2) 0.0448(10) Uani 1 1 d . . . . .
H5A H 0.289115 0.443177 0.942714 0.054 Uiso 1 1 calc R U . . .
C13 C 0.31554(13) 0.1757(4) 0.4992(2) 0.0470(10) Uani 1 1 d . . . . .
H13 H 0.302367 0.270584 0.483003 0.056 Uiso 1 1 calc R U . . .
C3A C 0.25115(12) 0.5788(4) 0.7720(3) 0.0495(11) Uani 1 1 d . . . . .
H3A H 0.223688 0.609132 0.742123 0.059 Uiso 1 1 calc R U . . .
C14 C 0.37783(13) 0.8302(4) 0.8275(2) 0.0525(11) Uani 1 1 d . . . . .
H14A H 0.346690 0.856515 0.806967 0.079 Uiso 1 1 calc R U . . .
H14B H 0.396337 0.922558 0.832132 0.079 Uiso 1 1 calc R U . . .
H14C H 0.378298 0.783030 0.879185 0.079 Uiso 1 1 calc R U . . .
C4A C 0.25051(13) 0.5251(4) 0.8469(3) 0.0513(11) Uani 1 1 d . . . . .
H4A H 0.222732 0.519473 0.868373 0.062 Uiso 1 1 calc R U . . .
C10 C 0.35371(15) -0.1000(4) 0.5456(3) 0.0576(12) Uani 1 1 d . . . . .
H10 H 0.367075 -0.195002 0.561089 0.069 Uiso 1 1 calc R U . . .
C11 C 0.32131(16) -0.0928(5) 0.4818(3) 0.0566(12) Uani 1 1 d . . . . .
H11 H 0.312293 -0.182936 0.453689 0.068 Uiso 1 1 calc R U . . .
C12 C 0.30176(15) 0.0440(5) 0.4584(2) 0.0579(12) Uani 1 1 d . . . . .
H12 H 0.279041 0.048478 0.414555 0.070 Uiso 1 1 calc R U . . .
C14A C 0.29205(13) 0.6550(4) 0.6589(2) 0.0574(11) Uani 1 1 d . . . . .
H14D H 0.312498 0.742565 0.661875 0.086 Uiso 1 1 calc R U . . .
H14E H 0.261513 0.687679 0.638122 0.086 Uiso 1 1 calc R U . . .
H14F H 0.302501 0.577671 0.624390 0.086 Uiso 1 1 calc R U . . .
C8A C 0.4452(5) 0.2917(15) 0.9068(8) 0.0411(12) Uani 0.39(5) 1 d G . P A 1
C13A C 0.4701(5) 0.3516(15) 0.9733(7) 0.060(3) Uani 0.516(14) 1 d G . P A 1
H13A H 0.458361 0.433540 1.000480 0.072 Uiso 0.516(14) 1 calc R U P A 1
C12A C 0.5123(5) 0.2917(19) 1.0001(8) 0.062(3) Uani 0.516(14) 1 d G . P A 1
H12A H 0.529406 0.332675 1.045540 0.074 Uiso 0.516(14) 1 calc R U P A 1
C11A C 0.5296(5) 0.1719(18) 0.9603(12) 0.062(2) Uani 0.516(14) 1 d G . P A 1
H11A H 0.558423 0.130954 0.978594 0.074 Uiso 0.516(14) 1 calc R U P A 1
C10A C 0.5046(6) 0.1120(15) 0.8938(11) 0.060(3) Uani 0.516(14) 1 d G . P A 1
H10A H 0.516395 0.030096 0.866589 0.072 Uiso 0.516(14) 1 calc R U P A 1
C9A C 0.4624(6) 0.1719(16) 0.8670(8) 0.049(3) Uani 0.516(14) 1 d G . P A 1
H9A H 0.445349 0.130959 0.821529 0.059 Uiso 0.516(14) 1 calc R U P A 1
H1A H 0.3857(12) 0.303(4) 0.826(2) 0.067(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.240(4) . ?
O1A C7A 1.237(4) . ?
N1 C7 1.343(4) . ?
N1 C8 1.425(4) . ?
N1 H1 0.8800 . ?
N1A C7A 1.351(4) . ?
N1A C8B 1.384(14) . ?
N1A C8A 1.457(15) . ?
N1A H1A 0.99(4) . ?
C7 C6 1.497(5) . ?
C8 C13 1.375(5) . ?
C8 C9 1.390(5) . ?
C1 C6 1.409(4) . ?
C1 C2 1.406(5) . ?
C1 C1A 1.507(4) . ?
C1A C6A 1.398(4) . ?
C1A C2A 1.409(5) . ?
C7A C6A 1.492(5) . ?
C2 C3 1.396(4) . ?
C2 C14 1.509(4) . ?
C6A C5A 1.403(4) . ?
C6 C5 1.391(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C8B C13B 1.3900 . ?
C8B C9B 1.3900 . ?
C13B C12B 1.3900 . ?
C13B H13B 0.9500 . ?
C12B C11B 1.3900 . ?
C12B H12B 0.9500 . ?
C11B C10B 1.3900 . ?
C11B H11B 0.9500 . ?
C10B C9B 1.3900 . ?
C10B H10B 0.9500 . ?
C9B H9B 0.9500 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9500 . ?
C5 C4 1.382(5) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C2A C3A 1.396(4) . ?
C2A C14A 1.498(5) . ?
C5A C4A 1.375(5) . ?
C5A H5A 0.9500 . ?
C13 C12 1.391(5) . ?
C13 H13 0.9500 . ?
C3A C4A 1.376(5) . ?
C3A H3A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4A H4A 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C8A C13A 1.3900 . ?
C8A C9A 1.3900 . ?
C13A C12A 1.3900 . ?
C13A H13A 0.9500 . ?
C12A C11A 1.3900 . ?
C12A H12A 0.9500 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9500 . ?
C10A C9A 1.3900 . ?
C10A H10A 0.9500 . ?
C9A H9A 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
C7 N1 C8 125.6(3) . . ?
C7 N1 H1 117.2 . . ?
C8 N1 H1 117.2 . . ?
C7A N1A C8B 129.5(6) . . ?
C7A N1A C8A 128.4(6) . . ?
C7A N1A H1A 113(2) . . ?
C8B N1A H1A 117(2) . . ?
C8A N1A H1A 119(2) . . ?
O1 C7 N1 123.3(3) . . ?
O1 C7 C6 122.1(3) . . ?
N1 C7 C6 114.6(3) . . ?
C13 C8 C9 120.3(4) . . ?
C13 C8 N1 117.9(3) . . ?
C9 C8 N1 121.7(4) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C1A 122.2(3) . . ?
C2 C1 C1A 118.2(3) . . ?
C6A C1A C2A 120.1(3) . . ?
C6A C1A C1 122.2(3) . . ?
C2A C1A C1 117.2(3) . . ?
O1A C7A N1A 123.7(4) . . ?
O1A C7A C6A 121.3(3) . . ?
N1A C7A C6A 114.9(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C14 119.1(3) . . ?
C1 C2 C14 121.9(3) . . ?
C1A C6A C5A 119.4(3) . . ?
C1A C6A C7A 122.9(3) . . ?
C5A C6A C7A 117.7(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 118.5(3) . . ?
C1 C6 C7 121.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13B C8B C9B 120.0 . . ?
C13B C8B N1A 124.9(8) . . ?
C9B C8B N1A 115.0(9) . . ?
C8B C13B C12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3A C2A C1A 118.7(3) . . ?
C3A C2A C14A 120.6(3) . . ?
C1A C2A C14A 120.7(3) . . ?
C4A C5A C6A 120.4(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C8 C13 C12 120.3(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3A C4A C5A 120.4(3) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C2A C14A H14D 109.5 . . ?
C2A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C2A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A N1A 123.5(9) . . ?
C9A C8A N1A 116.4(9) . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?

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
C8 N1 C7 O1 -5.4(5) . . . . ?
C8 N1 C7 C6 173.4(3) . . . . ?
C7 N1 C8 C13 139.9(3) . . . . ?
C7 N1 C8 C9 -44.4(5) . . . . ?
C6 C1 C1A C6A 103.8(4) . . . . ?
C2 C1 C1A C6A -82.0(4) . . . . ?
C6 C1 C1A C2A -84.3(4) . . . . ?
C2 C1 C1A C2A 89.9(4) . . . . ?
C8B N1A C7A O1A -5.6(9) . . . . ?
C8A N1A C7A O1A -11.7(9) . . . . ?
C8B N1A C7A C6A 177.1(8) . . . . ?
C8A N1A C7A C6A 171.0(7) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C1A C1 C2 C3 -175.4(3) . . . . ?
C6 C1 C2 C14 177.1(3) . . . . ?
C1A C1 C2 C14 2.7(5) . . . . ?
C2A C1A C6A C5A -2.4(5) . . . . ?
C1 C1A C6A C5A 169.3(3) . . . . ?
C2A C1A C6A C7A -179.3(3) . . . . ?
C1 C1A C6A C7A -7.7(5) . . . . ?
O1A C7A C6A C1A 132.7(4) . . . . ?
N1A C7A C6A C1A -49.9(5) . . . . ?
O1A C7A C6A C5A -44.3(5) . . . . ?
N1A C7A C6A C5A 133.0(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C1A C1 C6 C5 175.0(3) . . . . ?
C2 C1 C6 C7 178.4(3) . . . . ?
C1A C1 C6 C7 -7.4(5) . . . . ?
O1 C7 C6 C5 125.7(4) . . . . ?
N1 C7 C6 C5 -53.1(4) . . . . ?
O1 C7 C6 C1 -51.9(5) . . . . ?
N1 C7 C6 C1 129.3(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C14 C2 C3 C4 -177.4(3) . . . . ?
C7A N1A C8B C13B 8.3(13) . . . . ?
C7A N1A C8B C9B -170.3(7) . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
N1A C8B C13B C12B -178.5(12) . . . . ?
C8B C13B C12B C11B 0.0 . . . . ?
C13B C12B C11B C10B 0.0 . . . . ?
C12B C11B C10B C9B 0.0 . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
N1A C8B C9B C10B 178.7(11) . . . . ?
C13 C8 C9 C10 1.9(5) . . . . ?
N1 C8 C9 C10 -173.8(3) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C7 C6 C5 C4 -178.0(3) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C6A C1A C2A C3A 1.5(5) . . . . ?
C1 C1A C2A C3A -170.5(3) . . . . ?
C6A C1A C2A C14A 178.5(3) . . . . ?
C1 C1A C2A C14A 6.5(5) . . . . ?
C1A C6A C5A C4A 1.8(5) . . . . ?
C7A C6A C5A C4A 178.9(3) . . . . ?
C9 C8 C13 C12 -0.8(5) . . . . ?
N1 C8 C13 C12 175.0(3) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C14A C2A C3A C4A -177.1(3) . . . . ?
C2A C3A C4A C5A -0.5(6) . . . . ?
C6A C5A C4A C3A -0.4(5) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C8 C13 C12 C11 -0.6(5) . . . . ?
C7A N1A C8A C13A -9.1(12) . . . . ?
C7A N1A C8A C9A 168.1(6) . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
N1A C8A C13A C12A 177.1(11) . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
N1A C8A C9A C10A -177.3(11) . . . . ?

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
N1 H1 O1A 0.88 1.99 2.855(3) 166.7 6_565 yes
C13B^b H13B^b O1A 0.95 2.31 2.901(15) 120.1 . yes
C13A^a H13A^a O1A 0.95 2.36 2.934(14) 118.5 . yes
N1A H1A O1 0.99(4) 1.84(4) 2.823(4) 173(3) . yes

_refine_diff_density_max         0.202
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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 2157185'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 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         ?
_chemical_formula_sum            'C29 H24 Cl2 N2 O2 Te'
_chemical_formula_weight         631.00

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0873(12)
_cell_length_b                   9.2550(11)
_cell_length_c                   15.856(2)
_cell_angle_alpha                79.731(5)
_cell_angle_beta                 85.169(5)
_cell_angle_gamma                88.589(5)
_cell_volume                     1307.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.42

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33537
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7852
_reflns_number_gt                6453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.0297P] 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         7852
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.65076(2) 0.61785(2) 0.32141(2) 0.02901(6) Uani 1 1 d . . . . .
O1 O 0.8177(3) 0.6582(3) 0.55703(14) 0.0546(6) Uani 1 1 d . . . . .
O2 O 0.7083(3) 0.6880(3) 0.05060(13) 0.0490(6) Uani 1 1 d . . . . .
N1 N 0.7422(3) 0.5529(3) 0.44673(14) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.6200(3) 0.7067(3) 0.18829(14) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.7403(3) 0.8159(3) 0.34033(17) 0.0304(5) Uani 1 1 d . . . . .
C2 C 0.7430(4) 0.9464(3) 0.28151(19) 0.0394(6) Uani 1 1 d . . . . .
H2 H 0.705612 0.951190 0.226895 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8018(4) 1.0701(3) 0.3043(2) 0.0475(8) Uani 1 1 d . . . . .
H3 H 0.805307 1.160396 0.264880 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8553(4) 1.0619(4) 0.3843(2) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.894796 1.146961 0.399510 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8517(4) 0.9314(4) 0.4421(2) 0.0416(7) Uani 1 1 d . . . . .
H5 H 0.888578 0.926977 0.496787 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7944(3) 0.8067(3) 0.42048(18) 0.0325(6) Uani 1 1 d . . . . .
C7 C 0.7872(3) 0.6646(3) 0.48226(17) 0.0345(6) Uani 1 1 d . . . . .
C8 C 0.7209(3) 0.4094(3) 0.49627(17) 0.0319(6) Uani 1 1 d . . . . .
C9 C 0.8206(4) 0.3473(4) 0.55478(19) 0.0420(7) Uani 1 1 d . . . . .
H9 H 0.904951 0.401041 0.562143 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7977(4) 0.2073(4) 0.6025(2) 0.0464(8) Uani 1 1 d . . . . .
H10 H 0.866278 0.167514 0.642755 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6781(4) 0.1249(4) 0.5930(2) 0.0444(7) Uani 1 1 d . . . . .
C12 C 0.5824(4) 0.1844(4) 0.5323(2) 0.0431(7) Uani 1 1 d . . . . .
H12 H 0.501429 0.127939 0.522904 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6020(3) 0.3254(3) 0.48471(19) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.533764 0.364218 0.444104 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6534(5) -0.0262(4) 0.6478(3) 0.0625(10) Uani 1 1 d . . . . .
H14A H 0.744090 -0.085090 0.644610 0.094 Uiso 1 1 calc R U . . .
H14B H 0.573165 -0.074916 0.626586 0.094 Uiso 1 1 calc R U . . .
H14C H 0.626898 -0.015844 0.707698 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8399(3) 0.5360(3) 0.25738(17) 0.0298(5) Uani 1 1 d . . . . .
C16 C 0.9519(3) 0.4533(3) 0.29670(19) 0.0366(6) Uani 1 1 d . . . . .
H16 H 0.948975 0.428151 0.357572 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0687(4) 0.4079(4) 0.2451(2) 0.0454(7) Uani 1 1 d . . . . .
H17 H 1.146446 0.350508 0.271003 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0733(4) 0.4451(4) 0.1569(2) 0.0482(8) Uani 1 1 d . . . . .
H18 H 1.153220 0.411846 0.122507 0.058 Uiso 1 1 calc R U . . .
C19 C 0.9621(4) 0.5307(4) 0.1179(2) 0.0439(7) Uani 1 1 d . . . . .
H19 H 0.966944 0.557993 0.057082 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8436(3) 0.5762(3) 0.16827(17) 0.0324(6) Uani 1 1 d . . . . .
C21 C 0.7176(3) 0.6647(3) 0.12857(17) 0.0326(6) Uani 1 1 d . . . . .
C22 C 0.4845(3) 0.7812(3) 0.16609(17) 0.0324(6) Uani 1 1 d . . . . .
C23 C 0.4857(4) 0.9192(3) 0.11568(19) 0.0401(7) Uani 1 1 d . . . . .
H23 H 0.577007 0.964012 0.093066 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3533(4) 0.9929(4) 0.0979(2) 0.0467(7) Uani 1 1 d . . . . .
H24 H 0.355286 1.087597 0.062886 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2189(4) 0.9304(4) 0.1305(2) 0.0453(7) Uani 1 1 d . . . . .
C26 C 0.2195(4) 0.7920(4) 0.1801(2) 0.0467(7) Uani 1 1 d . . . . .
H26 H 0.128120 0.747263 0.202682 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3504(3) 0.7163(4) 0.1980(2) 0.0412(7) Uani 1 1 d . . . . .
H27 H 0.348154 0.620628 0.231799 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0763(5) 1.0132(6) 0.1114(3) 0.0764(13) Uani 1 1 d . . . . .
H28A H 0.042647 1.061985 0.159720 0.115 Uiso 1 1 calc R U . . .
H28B H 0.000854 0.944182 0.103231 0.115 Uiso 1 1 calc R U . . .
H28C H 0.092951 1.086877 0.059053 0.115 Uiso 1 1 calc R U . . .
Cl Cl 0.5047(12) 0.3554(10) 0.1400(8) 0.0992(17) Uani 0.465(12) 1 d . . P A 2
Cl1 Cl 0.5124(10) 0.3173(9) 0.1717(7) 0.0992(17) Uani 0.535(12) 1 d . . P A 1
Cl2S Cl 0.76717(16) 0.23190(15) 0.06413(9) 0.0861(4) Uani 1 1 d . . . . .
C1S C 0.6169(7) 0.3319(6) 0.0526(3) 0.0939(19) Uani 1 1 d . . . . .
H1SC H 0.556774 0.288906 0.014271 0.113 Uiso 0.465(12) 1 calc R U P A 2
H1SD H 0.646861 0.430656 0.021721 0.113 Uiso 0.465(12) 1 calc R U P A 2
H1SA H 0.553376 0.294243 0.013814 0.113 Uiso 0.535(12) 1 calc R U P A 1
H1SB H 0.641794 0.435218 0.028144 0.113 Uiso 0.535(12) 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 C1 2.103(3) . ?
Te1 C15 2.115(3) . ?
Te1 N2 2.163(2) . ?
Te1 N1 2.197(2) . ?
O1 C7 1.231(3) . ?
O2 C21 1.226(3) . ?
N1 C7 1.349(4) . ?
N1 C8 1.426(4) . ?
N2 C21 1.345(4) . ?
N2 C22 1.435(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.385(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.493(4) . ?
C8 C13 1.390(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.390(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.384(5) . ?
C11 C14 1.520(5) . ?
C12 C13 1.393(4) . ?
C15 C16 1.381(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.377(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.388(4) . ?
C20 C21 1.506(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.387(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.384(5) . ?
C25 C26 1.379(5) . ?
C25 C28 1.514(5) . ?
C26 C27 1.390(4) . ?
Cl C1S 1.693(15) . ?
Cl1 C1S 2.024(13) . ?
Cl2S C1S 1.635(6) . ?

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 C15 98.14(10) . . ?
C1 Te1 N2 91.86(10) . . ?
C15 Te1 N2 78.22(9) . . ?
C1 Te1 N1 77.87(10) . . ?
C15 Te1 N1 91.45(9) . . ?
N2 Te1 N1 164.36(9) . . ?
C7 N1 C8 121.3(2) . . ?
C7 N1 Te1 115.31(18) . . ?
C8 N1 Te1 121.60(18) . . ?
C21 N2 C22 121.9(2) . . ?
C21 N2 Te1 117.05(17) . . ?
C22 N2 Te1 119.75(17) . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 Te1 125.1(2) . . ?
C6 C1 Te1 113.3(2) . . ?
C1 C2 C3 118.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 121.2(3) . . ?
C1 C6 C7 119.8(3) . . ?
O1 C7 N1 126.7(3) . . ?
O1 C7 C6 120.8(3) . . ?
N1 C7 C6 112.5(2) . . ?
C13 C8 C9 118.1(3) . . ?
C13 C8 N1 120.4(2) . . ?
C9 C8 N1 121.4(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 121.7(3) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C14 120.6(3) . . ?
C12 C11 C14 121.7(3) . . ?
C11 C12 C13 121.5(3) . . ?
C8 C13 C12 120.4(3) . . ?
C16 C15 C20 121.6(3) . . ?
C16 C15 Te1 125.6(2) . . ?
C20 C15 Te1 112.80(19) . . ?
C15 C16 C17 118.4(3) . . ?
C18 C17 C16 120.8(3) . . ?
C17 C18 C19 120.5(3) . . ?
C18 C19 C20 119.6(3) . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C21 121.4(3) . . ?
C15 C20 C21 119.5(2) . . ?
O2 C21 N2 126.5(3) . . ?
O2 C21 C20 121.5(3) . . ?
N2 C21 C20 112.0(2) . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 N2 120.8(3) . . ?
C27 C22 N2 119.8(3) . . ?
C22 C23 C24 120.1(3) . . ?
C25 C24 C23 121.1(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C28 121.6(4) . . ?
C24 C25 C28 120.3(4) . . ?
C25 C26 C27 121.6(3) . . ?
C22 C27 C26 119.7(3) . . ?
Cl2S C1S Cl 120.1(4) . . ?
Cl2S C1S Cl1 106.2(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 0.0(5) . . . . ?
Te1 C1 C2 C3 177.9(2) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
Te1 C1 C6 C5 -177.8(2) . . . . ?
C2 C1 C6 C7 179.1(3) . . . . ?
Te1 C1 C6 C7 1.0(3) . . . . ?
C8 N1 C7 O1 1.7(5) . . . . ?
Te1 N1 C7 O1 166.5(3) . . . . ?
C8 N1 C7 C6 -176.8(2) . . . . ?
Te1 N1 C7 C6 -12.0(3) . . . . ?
C5 C6 C7 O1 7.7(4) . . . . ?
C1 C6 C7 O1 -171.1(3) . . . . ?
C5 C6 C7 N1 -173.7(3) . . . . ?
C1 C6 C7 N1 7.5(4) . . . . ?
C7 N1 C8 C13 140.2(3) . . . . ?
Te1 N1 C8 C13 -23.7(3) . . . . ?
C7 N1 C8 C9 -42.3(4) . . . . ?
Te1 N1 C8 C9 153.8(2) . . . . ?
C13 C8 C9 C10 -2.5(5) . . . . ?
N1 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C9 C10 C11 C14 -178.2(3) . . . . ?
C10 C11 C12 C13 -2.6(5) . . . . ?
C14 C11 C12 C13 177.3(3) . . . . ?
C9 C8 C13 C12 1.6(4) . . . . ?
N1 C8 C13 C12 179.1(3) . . . . ?
C11 C12 C13 C8 1.0(5) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
Te1 C15 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
Te1 C15 C20 C19 179.7(2) . . . . ?
C16 C15 C20 C21 179.2(3) . . . . ?
Te1 C15 C20 C21 -1.8(3) . . . . ?
C22 N2 C21 O2 3.1(5) . . . . ?
Te1 N2 C21 O2 170.3(3) . . . . ?
C22 N2 C21 C20 -174.5(2) . . . . ?
Te1 N2 C21 C20 -7.3(3) . . . . ?
C19 C20 C21 O2 6.9(4) . . . . ?
C15 C20 C21 O2 -171.6(3) . . . . ?
C19 C20 C21 N2 -175.4(3) . . . . ?
C15 C20 C21 N2 6.1(4) . . . . ?
C21 N2 C22 C23 -64.6(4) . . . . ?
Te1 N2 C22 C23 128.5(2) . . . . ?
C21 N2 C22 C27 117.6(3) . . . . ?
Te1 N2 C22 C27 -49.3(3) . . . . ?
C27 C22 C23 C24 0.7(5) . . . . ?
N2 C22 C23 C24 -177.1(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C23 C24 C25 C28 179.2(4) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C28 C25 C26 C27 -179.7(4) . . . . ?
C23 C22 C27 C26 -1.2(5) . . . . ?
N2 C22 C27 C26 176.6(3) . . . . ?
C25 C26 C27 C22 0.7(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
C1S H1SB^a O2 0.99 2.52 3.413(5) 149.3 . yes

_refine_diff_density_max         0.859
_refine_diff_density_min         -1.089
_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 2157184'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar and Monojit Batabyal'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-05-23 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         ?
_chemical_formula_sum            'C14 H9 Cl2 N O Te0.50'
_chemical_formula_weight         341.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.5391(13)
_cell_length_b                   14.2888(13)
_cell_length_c                   12.0108(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2495.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40257
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.392
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3648
_reflns_number_gt                3026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+3.0637P] 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         3648
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.500000 0.53105(2) 0.250000 0.01898(7) Uani 1 2 d S T P . .
Cl1 Cl 0.03843(5) 0.36578(7) 0.39520(7) 0.0511(2) Uani 1 1 d . . . . .
O1 O 0.41007(12) 0.60110(14) 0.57489(14) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.40289(13) 0.55406(15) 0.38974(15) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.57432(16) 0.62455(16) 0.35115(19) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.65834(16) 0.66496(18) 0.3247(2) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.685709 0.655092 0.253862 0.030 Uiso 1 1 calc R U . . .
C3 C 0.70151(17) 0.72027(18) 0.4044(2) 0.0276(5) Uani 1 1 d . . . . .
H3 H 0.758777 0.748999 0.387609 0.033 Uiso 1 1 calc R U . . .
C4 C 0.66182(18) 0.73394(18) 0.5083(2) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.692338 0.771385 0.562227 0.035 Uiso 1 1 calc R U . . .
C5 C 0.57793(17) 0.69322(17) 0.5337(2) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.550819 0.702611 0.604802 0.031 Uiso 1 1 calc R U . . .
C6 C 0.53371(16) 0.63849(16) 0.45433(19) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.44222(16) 0.59649(16) 0.47966(18) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.31532(15) 0.51099(17) 0.39365(19) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.25222(18) 0.52636(18) 0.4795(2) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.267671 0.567199 0.538996 0.034 Uiso 1 1 calc R U . . .
C10 C 0.16750(19) 0.4826(2) 0.4783(2) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.125265 0.493175 0.537318 0.040 Uiso 1 1 calc R U . . .
C11 C 0.14387(18) 0.4237(2) 0.3923(2) 0.0310(5) Uani 1 1 d . . . . .
C12 C 0.20326(18) 0.40968(19) 0.3049(2) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.185932 0.370791 0.244249 0.037 Uiso 1 1 calc R U . . .
C13 C 0.28882(17) 0.45283(19) 0.3059(2) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.330105 0.442584 0.245862 0.033 Uiso 1 1 calc R U . . .
Cl1S Cl 0.09710(6) 0.65213(8) 0.22332(8) 0.0544(2) Uani 1 1 d . . . . .
C1S C 0.0083(5) 0.5959(6) 0.2947(6) 0.106(2) Uani 1 1 d . . . . .
H1S H 0.016822 0.537808 0.340000 0.127 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 2.104(2) 3_655 ?
Te1 C1 2.104(2) . ?
Te1 N1 2.2178(18) 3_655 ?
Te1 N1 2.2178(18) . ?
Cl1 C11 1.743(3) . ?
O1 C7 1.237(3) . ?
N1 C7 1.364(3) . ?
N1 C8 1.415(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.388(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.491(3) . ?
C8 C13 1.396(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
Cl1S C1S 1.744(7) 3 ?
Cl1S C1S 1.745(7) . ?
C1S C1S 1.100(13) 3 ?
C1S H1S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C1 101.18(13) 3_655 . ?
C1 Te1 N1 78.22(8) 3_655 3_655 ?
C1 Te1 N1 90.91(8) . 3_655 ?
C1 Te1 N1 90.91(8) 3_655 . ?
C1 Te1 N1 78.22(8) . . ?
N1 Te1 N1 162.95(11) 3_655 . ?
C7 N1 C8 122.97(19) . . ?
C7 N1 Te1 113.47(14) . . ?
C8 N1 Te1 122.24(15) . . ?
C6 C1 C2 121.3(2) . . ?
C6 C1 Te1 112.85(17) . . ?
C2 C1 Te1 125.73(17) . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C7 120.3(2) . . ?
C5 C6 C7 119.9(2) . . ?
O1 C7 N1 126.7(2) . . ?
O1 C7 C6 120.3(2) . . ?
N1 C7 C6 113.04(18) . . ?
C13 C8 C9 118.0(2) . . ?
C13 C8 N1 118.8(2) . . ?
C9 C8 N1 123.2(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 Cl1 119.9(2) . . ?
C10 C11 Cl1 119.7(2) . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C1S Cl1S C1S 36.8(4) 3 . ?
C1S C1S Cl1S 71.7(6) 3 3 ?
C1S C1S Cl1S 71.6(6) 3 . ?
Cl1S C1S Cl1S 112.1(4) 3 . ?
C1S C1S H1S 123.9 3 . ?
Cl1S C1S H1S 123.9 3 . ?
Cl1S C1S H1S 123.9 . . ?

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(4) . . . . ?
Te1 C1 C2 C3 -175.49(18) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
Te1 C1 C6 C5 175.44(18) . . . . ?
C2 C1 C6 C7 178.3(2) . . . . ?
Te1 C1 C6 C7 -5.7(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -178.3(2) . . . . ?
C8 N1 C7 O1 2.3(4) . . . . ?
Te1 N1 C7 O1 -164.8(2) . . . . ?
C8 N1 C7 C6 -178.8(2) . . . . ?
Te1 N1 C7 C6 14.1(2) . . . . ?
C1 C6 C7 O1 172.9(2) . . . . ?
C5 C6 C7 O1 -8.2(4) . . . . ?
C1 C6 C7 N1 -6.1(3) . . . . ?
C5 C6 C7 N1 172.8(2) . . . . ?
C7 N1 C8 C13 -166.7(2) . . . . ?
Te1 N1 C8 C13 -0.7(3) . . . . ?
C7 N1 C8 C9 15.7(4) . . . . ?
Te1 N1 C8 C9 -178.34(18) . . . . ?
C13 C8 C9 C10 2.0(4) . . . . ?
N1 C8 C9 C10 179.7(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C9 C10 C11 Cl1 177.6(2) . . . . ?
C10 C11 C12 C13 2.3(4) . . . . ?
Cl1 C11 C12 C13 -177.0(2) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C9 C8 C13 C12 -1.5(4) . . . . ?
N1 C8 C13 C12 -179.2(2) . . . . ?
C1S Cl1S C1S Cl1S -60.4(5) 3 . . 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
C9 H9 O1 0.95 2.17 2.779(3) 120.8 . yes
C13 H13 O1 0.95 2.44 3.377(3) 168.4 7_565 yes
C1S H1S Cl1 1.00 2.57 3.530(8) 162.0 . yes

_refine_diff_density_max         1.822
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.115



