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

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

data_MerB3_b
_database_code_depnum_ccdc_archive 'CCDC 1921787'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_MerB3_b             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.01 Report
RESPONSE: The alert was mainly due to there is residual q peak that not assigned to any element. Thus,such residual density is likely not from unaccounted atom types.
;
_vrf_PLAT341_MerB3_b             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01537 Ang.
RESPONSE: the phenyl ring slightly disordered
;
_vrf_PLAT927_MerB3_b             
;
PROBLEM: Reported and Calculated  wR2 Differ by .........     0.0096 Check
RESPONSE: This might be poor refining model or unaccounted twinning problem of molecule
;
# Added during the CSD deposition process: Sunday 09 June 2019 08:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H14 N2 S Se'
_chemical_formula_sum            'C11 H13 N2 S Se'
_chemical_formula_weight         284.25

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   7.3132(5)
_cell_length_b                   15.4060(10)
_cell_length_c                   10.7773(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1214.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2607
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.71

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    3.234
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6790
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         25.674
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2289
_reflns_number_gt                1903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.992

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+0.5455P] 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 739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.406(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2289
_refine_ls_number_parameters     138
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Se1 Se 0.27045(15) 0.46152(6) 0.39437(16) 0.0742(5) Uani 1 1 d . . . . .
S1 S 0.3744(4) 0.71622(18) 0.8612(3) 0.0684(7) Uani 1 1 d . . . . .
H1 H 0.2788 0.7794 0.8562 0.103 Uiso 1 1 calc R U . . .
N2 N 0.3021(10) 0.6399(5) 0.4575(7) 0.0463(16) Uani 1 1 d . . . . .
N1 N 0.2281(11) 0.6224(6) 0.2641(8) 0.0543(19) Uani 1 1 d . . . . .
C8 C 0.2816(10) 0.7224(5) 0.4065(10) 0.0441(18) Uani 1 1 d . . . . .
C7 C 0.3018(13) 0.8039(6) 0.4581(10) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.3354 0.8117 0.5405 0.068 Uiso 1 1 calc R U . . .
C10 C 0.1929(13) 0.6283(7) 0.6738(10) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.1292 0.6827 0.6601 0.066 Uiso 1 1 calc R U . . .
H10B H 0.1087 0.5815 0.6546 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2344(11) 0.7123(6) 0.2835(9) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.3539(13) 0.6232(6) 0.5862(8) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.4453 0.6653 0.6114 0.061 Uiso 1 1 calc R U . . .
H9B H 0.4085 0.5660 0.5920 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2660(10) 0.5795(6) 0.3693(9) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.2465(12) 0.6222(7) 0.8087(10) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.3200 0.5705 0.8211 0.063 Uiso 1 1 calc R U . . .
H11B H 0.1369 0.6164 0.8588 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2689(13) 0.8733(6) 0.3792(16) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.2793 0.9292 0.4109 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2007(16) 0.7801(7) 0.2074(10) 0.063(3) Uani 1 1 d D . . . .
H4 H 0.1650 0.7721 0.1254 0.076 Uiso 1 1 calc R U . . .
C1 C 0.186(2) 0.5831(8) 0.1443(11) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.2924 0.5858 0.0919 0.110 Uiso 1 1 calc R U . . .
H1B H 0.0875 0.6140 0.1058 0.110 Uiso 1 1 calc R U . . .
H1C H 0.1517 0.5235 0.1562 0.110 Uiso 1 1 calc R U . . .
C5 C 0.2223(15) 0.8635(8) 0.2583(13) 0.074(3) Uani 1 1 d D . . . .
H5 H 0.2045 0.9123 0.2088 0.088 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
Se1 C2 1.837(10) . ?
S1 C11 1.814(11) . ?
S1 H1 1.2000 . ?
N2 C2 1.356(12) . ?
N2 C8 1.393(11) . ?
N2 C9 1.461(12) . ?
N1 C2 1.341(14) . ?
N1 C3 1.402(13) . ?
N1 C1 1.459(14) . ?
C8 C3 1.379(16) . ?
C8 C7 1.381(12) . ?
C7 C6 1.387(17) . ?
C7 H7 0.9300 . ?
C10 C11 1.509(16) . ?
C10 C9 1.511(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 C4 1.351(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 C5 1.36(2) . ?
C6 H6 0.9300 . ?
C4 C5 1.406(15) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5 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
C11 S1 H1 109.5 . . ?
C2 N2 C8 109.2(8) . . ?
C2 N2 C9 126.6(8) . . ?
C8 N2 C9 124.2(8) . . ?
C2 N1 C3 110.7(8) . . ?
C2 N1 C1 125.9(9) . . ?
C3 N1 C1 123.3(9) . . ?
C3 C8 C7 121.1(9) . . ?
C3 C8 N2 107.6(7) . . ?
C7 C8 N2 131.3(10) . . ?
C8 C7 C6 115.8(10) . . ?
C8 C7 H7 122.1 . . ?
C6 C7 H7 122.1 . . ?
C11 C10 C9 113.3(8) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C4 C3 C8 122.8(9) . . ?
C4 C3 N1 131.9(10) . . ?
C8 C3 N1 105.3(8) . . ?
N2 C9 C10 112.4(8) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C2 N2 107.1(8) . . ?
N1 C2 Se1 128.0(7) . . ?
N2 C2 Se1 124.9(7) . . ?
C10 C11 S1 112.7(8) . . ?
C10 C11 H11A 109.1 . . ?
S1 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C5 C6 C7 123.2(10) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C3 C4 C5 116.7(10) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_MerB2_b
_database_code_depnum_ccdc_archive 'CCDC 1921788'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT111_MerB2_b             
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit
RESPONSE: This alert apparent due to extra symmetry detected during the checkCIF may arise because the selection of the larger unit  cell is based on the weaker set of reflections.   
;
_vrf_PLAT112_MerB2_b             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         c        100 %Fit
RESPONSE: The apparent  extra symmetry detected during the checkCIF may arise because the selection of the larger unit  cell is based on the weaker set of reflections.   
;
_vrf_PLAT113_MerB2_b             
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check
RESPONSE: The apparent  extra symmetry detected during the checkCIF may arise because the selection of the larger unit  cell is based on the weaker set of reflections.   
;
# Added during the CSD deposition process: Sunday 09 June 2019 08:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H16 N2 S Se'
_chemical_formula_sum            'C13 H16 N2 S Se'
_chemical_formula_weight         311.30

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   19.541(5)
_cell_length_b                   7.5110(18)
_cell_length_c                   20.264(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.102(7)
_cell_angle_gamma                90
_cell_volume                     2735.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2968
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.79

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.871
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   SADABS?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12857
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.679
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5184
_reflns_number_gt                3259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+0.7950P] 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 1127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5184
_refine_ls_number_parameters     303
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.075
_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
Se1 Se 0.60693(12) 0.21691(17) 0.37590(12) 0.0544(6) Uani 1 1 d . . . . .
Se2 Se 0.39321(15) 0.78528(18) 0.12526(14) 0.0643(8) Uani 1 1 d . . . . .
S2 S 0.6557(4) 0.4835(11) 0.0548(4) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.6842 0.3428 0.0534 0.108 Uiso 1 1 calc R U . . .
S1 S 0.3440(3) 0.5312(9) 0.4446(3) 0.0575(16) Uani 1 1 d . . . . .
H1 H 0.3707 0.6579 0.4818 0.086 Uiso 1 1 calc R U . . .
C20 C 0.2479(11) 0.501(3) 0.0692(11) 0.054(6) Uani 1 1 d . . . . .
H19A H 0.2239 0.4262 0.0275 0.064 Uiso 1 1 calc R U . . .
H19B H 0.2467 0.6223 0.0521 0.064 Uiso 1 1 calc R U . . .
N2 N 0.6775(8) 0.562(2) 0.3945(9) 0.046(4) Uani 1 1 d . . . . .
N3 N 0.4421(10) 0.426(3) 0.1474(9) 0.054(5) Uani 1 1 d . . . . .
C17 C 0.3890(11) 0.532(4) 0.1283(10) 0.049(5) Uani 1 1 d . . . . .
N1 N 0.5578(8) 0.581(2) 0.3499(8) 0.035(4) Uani 1 1 d . . . . .
C8 C 0.7994(11) 0.504(3) 0.3891(10) 0.042(5) Uani 1 1 d . . . . .
N4 N 0.3232(9) 0.448(2) 0.1027(8) 0.043(4) Uani 1 1 d . . . . .
C6 C 0.6563(12) 0.730(4) 0.3866(12) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.6895 0.8249 0.4019 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1092(12) 0.488(4) 0.1881(14) 0.075(8) Uani 1 1 d . . . . .
H23 H 0.0793 0.4756 0.2140 0.090 Uiso 1 1 calc R U . . .
C2 C 0.4574(9) 0.536(4) 0.3938(9) 0.049(6) Uani 1 1 d . . . . .
H2A H 0.4755 0.6478 0.4185 0.059 Uiso 1 1 calc R U . . .
H2B H 0.4807 0.4399 0.4270 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8740(12) 0.529(3) 0.4218(12) 0.054(6) Uani 1 1 d . . . . .
H13 H 0.8953 0.5366 0.4716 0.065 Uiso 1 1 calc R U . . .
C1 C 0.3744(10) 0.526(3) 0.3707(12) 0.052(6) Uani 1 1 d . . . . .
H1A H 0.3566 0.4171 0.3437 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3519 0.6251 0.3388 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7687(11) 0.496(4) 0.3150(13) 0.071(8) Uani 1 1 d . . . . .
H9 H 0.7182 0.4730 0.2906 0.085 Uiso 1 1 calc R U . . .
C16 C 0.5193(10) 0.453(3) 0.1709(10) 0.042(4) Uani 1 1 d . . . . .
H16A H 0.5455 0.3581 0.2032 0.051 Uiso 1 1 calc R U . . .
H16B H 0.5327 0.5648 0.1971 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2014(11) 0.495(3) 0.1149(12) 0.050(6) Uani 1 1 d . . . . .
C15 C 0.5432(11) 0.459(3) 0.1069(11) 0.051(6) Uani 1 1 d . . . . .
H15A H 0.5283 0.3480 0.0805 0.061 Uiso 1 1 calc R U . . .
H15B H 0.5166 0.5545 0.0751 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8157(12) 0.523(4) 0.2757(12) 0.082(9) Uani 1 1 d . . . . .
H10 H 0.7943 0.5320 0.2259 0.099 Uiso 1 1 calc R U . . .
C14 C 0.6249(11) 0.485(3) 0.1272(12) 0.053(6) Uani 1 1 d . . . . .
H14A H 0.6513 0.3919 0.1608 0.063 Uiso 1 1 calc R U . . .
H14B H 0.6391 0.5977 0.1522 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0788(12) 0.476(4) 0.1155(14) 0.073(8) Uani 1 1 d . . . . .
H22 H 0.0274 0.4684 0.0916 0.087 Uiso 1 1 calc R U . . .
C3 C 0.4781(10) 0.523(4) 0.3301(10) 0.052(6) Uani 1 1 d . . . . .
H3A H 0.4452 0.5973 0.2917 0.062 Uiso 1 1 calc R U . . .
H3B H 0.4722 0.4007 0.3131 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9201(10) 0.545(3) 0.3848(13) 0.057(6) Uani 1 1 d . . . . .
H12 H 0.9711 0.5605 0.4092 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5831(11) 0.751(3) 0.3547(10) 0.051(5) Uani 1 1 d . . . . .
H5 H 0.5560 0.8560 0.3395 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1233(11) 0.476(3) 0.0764(13) 0.062(7) Uani 1 1 d . . . . .
H21 H 0.1028 0.4633 0.0268 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4053(8) 0.237(3) 0.1316(8) 0.037(4) Uani 1 1 d D . . . .
H18 H 0.4291 0.1288 0.1332 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6159(10) 0.457(3) 0.3757(9) 0.031(4) Uani 1 1 d . . . . .
C22 C 0.2292(12) 0.515(4) 0.1862(11) 0.073(8) Uani 1 1 d . . . . .
H25 H 0.2802 0.5278 0.2117 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8880(12) 0.536(3) 0.3092(10) 0.053(5) Uani 1 1 d . . . . .
H11 H 0.9180 0.5394 0.2832 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7523(9) 0.481(3) 0.4308(9) 0.044(5) Uani 1 1 d . . . . .
H7A H 0.7770 0.5360 0.4776 0.052 Uiso 1 1 calc R U . . .
H7B H 0.7467 0.3555 0.4381 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1808(13) 0.518(4) 0.2221(12) 0.073(7) Uani 1 1 d . . . . .
H24 H 0.1999 0.5404 0.2711 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3370(11) 0.262(4) 0.1162(12) 0.059(2) Uani 1 1 d D . . . .
H19 H 0.3022 0.1750 0.1140 0.070 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
Se1 C4 1.81(2) . ?
Se2 C17 1.91(3) . ?
S2 C14 1.79(2) . ?
S2 H2 1.2000 . ?
S1 C1 1.82(2) . ?
S1 H1 1.2000 . ?
C20 N4 1.42(2) . ?
C20 C21 1.53(3) . ?
C20 H19A 0.9700 . ?
C20 H19B 0.9700 . ?
N2 C6 1.32(3) . ?
N2 C4 1.36(2) . ?
N2 C7 1.48(2) . ?
N3 C17 1.24(3) . ?
N3 C16 1.41(2) . ?
N3 C18 1.57(3) . ?
C17 N4 1.34(3) . ?
N1 C5 1.36(3) . ?
N1 C4 1.40(2) . ?
N1 C3 1.51(2) . ?
C8 C13 1.36(3) . ?
C8 C9 1.38(3) . ?
C8 C7 1.48(2) . ?
N4 C19 1.43(3) . ?
C6 C5 1.33(3) . ?
C6 H6 0.9300 . ?
C24 C23 1.31(3) . ?
C24 C25 1.36(3) . ?
C24 H23 0.9300 . ?
C2 C3 1.50(3) . ?
C2 C1 1.50(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C12 1.38(3) . ?
C13 H13 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C9 C10 1.45(3) . ?
C9 H9 0.9300 . ?
C16 C15 1.54(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 C22 1.34(3) . ?
C21 C26 1.42(3) . ?
C15 C14 1.50(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C11 1.31(3) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C25 C26 1.39(3) . ?
C25 H22 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 C11 1.41(3) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C26 H21 0.9300 . ?
C18 C19 1.259(19) . ?
C18 H18 0.9300 . ?
C22 C23 1.40(3) . ?
C22 H25 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C23 H24 0.9300 . ?
C19 H19 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
C14 S2 H2 109.5 . . ?
C1 S1 H1 109.5 . . ?
N4 C20 C21 117.1(16) . . ?
N4 C20 H19A 108.0 . . ?
C21 C20 H19A 108.0 . . ?
N4 C20 H19B 108.0 . . ?
C21 C20 H19B 108.0 . . ?
H19A C20 H19B 107.3 . . ?
C6 N2 C4 108.7(17) . . ?
C6 N2 C7 130.8(19) . . ?
C4 N2 C7 119.4(17) . . ?
C17 N3 C16 132(2) . . ?
C17 N3 C18 104.8(16) . . ?
C16 N3 C18 123.0(18) . . ?
N3 C17 N4 112(2) . . ?
N3 C17 Se2 127.3(18) . . ?
N4 C17 Se2 120.3(17) . . ?
C5 N1 C4 112.3(15) . . ?
C5 N1 C3 126.7(18) . . ?
C4 N1 C3 120.4(17) . . ?
C13 C8 C9 117(2) . . ?
C13 C8 C7 121.7(18) . . ?
C9 C8 C7 120.9(18) . . ?
C17 N4 C20 135(2) . . ?
C17 N4 C19 107.8(19) . . ?
C20 N4 C19 116.7(19) . . ?
N2 C6 C5 114(2) . . ?
N2 C6 H6 123.2 . . ?
C5 C6 H6 123.2 . . ?
C23 C24 C25 120(2) . . ?
C23 C24 H23 119.9 . . ?
C25 C24 H23 119.9 . . ?
C3 C2 C1 110.5(15) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C8 C13 C12 123(2) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C2 C1 S1 113.8(15) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C8 C9 C10 119.6(19) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N3 C16 C15 111.0(16) . . ?
N3 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C21 C26 120(2) . . ?
C22 C21 C20 124.2(19) . . ?
C26 C21 C20 115.8(19) . . ?
C14 C15 C16 114.5(17) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C15 C14 S2 116.0(15) . . ?
C15 C14 H14A 108.3 . . ?
S2 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
S2 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C24 C25 C26 121(2) . . ?
C24 C25 H22 119.5 . . ?
C26 C25 H22 119.5 . . ?
C2 C3 N1 110.4(15) . . ?
C2 C3 H3A 109.6 . . ?
N1 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
N1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C13 C12 C11 118.5(18) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C6 C5 N1 102(2) . . ?
C6 C5 H5 128.9 . . ?
N1 C5 H5 128.9 . . ?
C25 C26 C21 118(2) . . ?
C25 C26 H21 121.1 . . ?
C21 C26 H21 121.1 . . ?
C19 C18 N3 105.9(19) . . ?
C19 C18 H18 127.0 . . ?
N3 C18 H18 127.0 . . ?
N2 C4 N1 102.5(15) . . ?
N2 C4 Se1 130.7(14) . . ?
N1 C4 Se1 126.7(14) . . ?
C21 C22 C23 119(2) . . ?
C21 C22 H25 120.3 . . ?
C23 C22 H25 120.3 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C8 C7 N2 112.5(15) . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H24 119.2 . . ?
C22 C23 H24 119.2 . . ?
C18 C19 N4 107(2) . . ?
C18 C19 H19 126.5 . . ?
N4 C19 H19 126.5 . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_ImSePrS2
_database_code_depnum_ccdc_archive 'CCDC 1921791'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C14 H24 N4 O2 S2 Se2'
_chemical_formula_sum            'C14 H24 N4 O2 S2 Se2'
_chemical_formula_weight         502.41
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           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                   34.650(4)
_cell_length_b                   4.9196(5)
_cell_length_c                   12.0074(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2046.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2890
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      24.49

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    3.831
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14197
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_full        25.021
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1804
_reflns_number_gt                1316
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+10.3667P] 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         1804
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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
Se1 Se 0.36121(2) 1.00075(16) 0.72646(6) 0.0451(3) Uani 1 1 d . . . . .
S1 S 0.47067(6) 0.8323(4) 0.75829(15) 0.0479(5) Uani 1 1 d . . . . .
N2 N 0.38478(15) 0.7420(12) 0.5224(4) 0.0371(13) Uani 1 1 d . . . . .
N1 N 0.32845(15) 0.6140(12) 0.5745(5) 0.0405(14) Uani 1 1 d . . . . .
C2 C 0.35808(18) 0.7760(14) 0.6023(5) 0.0350(15) Uani 1 1 d . . . . .
C5 C 0.4224(2) 0.8795(16) 0.5164(6) 0.0422(17) Uani 1 1 d . . . . .
H5A H 0.4231 1.0254 0.5707 0.051 Uiso 1 1 calc R U . . .
H5B H 0.4256 0.9589 0.4430 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3722(2) 0.5550(14) 0.4456(6) 0.0442(18) Uani 1 1 d . . . . .
H4 H 0.3853 0.4966 0.3825 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3370(2) 0.4727(17) 0.4796(6) 0.0505(19) Uani 1 1 d . . . . .
H3 H 0.3214 0.3438 0.4450 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4559(2) 0.5776(14) 0.6582(7) 0.0482(19) Uani 1 1 d . . . . .
H7A H 0.4735 0.4243 0.6626 0.058 Uiso 1 1 calc R U . . .
H7B H 0.4303 0.5130 0.6777 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4553(2) 0.6830(16) 0.5389(6) 0.0481(19) Uani 1 1 d . . . . .
H6A H 0.4796 0.7735 0.5233 0.058 Uiso 1 1 calc R U . . .
H6B H 0.4531 0.5299 0.4884 0.058 Uiso 1 1 calc R U . . .
C1 C 0.2931(2) 0.5782(19) 0.6379(7) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.2989 0.4886 0.7070 0.094 Uiso 1 1 calc R U . . .
H1B H 0.2753 0.4697 0.5958 0.094 Uiso 1 1 calc R U . . .
H1C H 0.2818 0.7526 0.6529 0.094 Uiso 1 1 calc R U . . .
O1 O 0.26978(18) 0.9758(14) 0.3718(6) 0.0658(17) Uani 1 1 d . . . . .
H22 H 0.287(2) 0.983(18) 0.332(7) 0.05(3) 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
Se1 C2 1.860(7) . ?
S1 C7 1.810(8) . ?
S1 S1 2.042(4) 3_656 ?
N2 C2 1.343(8) . ?
N2 C4 1.374(8) . ?
N2 C5 1.470(9) . ?
N1 C2 1.342(8) . ?
N1 C3 1.367(9) . ?
N1 C1 1.452(9) . ?
C5 C6 1.518(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.348(11) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C7 C6 1.524(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 H22 0.75(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 S1 102.5(3) . 3_656 ?
C2 N2 C4 110.1(6) . . ?
C2 N2 C5 126.0(6) . . ?
C4 N2 C5 123.9(6) . . ?
C2 N1 C3 110.1(6) . . ?
C2 N1 C1 125.9(6) . . ?
C3 N1 C1 123.9(7) . . ?
N1 C2 N2 106.0(6) . . ?
N1 C2 Se1 126.7(5) . . ?
N2 C2 Se1 127.3(5) . . ?
N2 C5 C6 111.3(6) . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C3 C4 N2 106.6(6) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
C4 C3 N1 107.2(6) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C6 C7 S1 113.1(5) . . ?
C6 C7 H7A 109.0 . . ?
S1 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C5 C6 C7 113.3(6) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_mo_RK_7_277B_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1921793'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_mo_RK_7_277B_0m_b   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: This alerts might be poor refining model or unaccounted twinning problem of molecule
;
# Added during the CSD deposition process: Sunday 09 June 2019 08:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Hg N8 O8 Se4, O, 2(H2 O)'
_chemical_formula_sum            'C32 H50 Hg N8 O11 Se4'
_chemical_formula_weight         1239.23

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   23.3194(7)
_cell_length_b                   14.8183(3)
_cell_length_c                   16.3857(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.8280(10)
_cell_angle_gamma                90
_cell_volume                     4348.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.39

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    6.950
_shelx_estimated_absorpt_T_min   0.169
_shelx_estimated_absorpt_T_max   0.352
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27813
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8067
_reflns_number_gt                7541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.961

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+9.3515P] 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_abs_structure_details 
;
 Flack x determined using 3393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.275(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8067
_refine_ls_number_parameters     515
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Hg1 Hg 0.51133(2) 0.14366(2) 0.43891(2) 0.03989(9) Uani 1 1 d . . . . .
Se1 Se 0.48334(5) 0.08499(6) 0.26205(7) 0.0445(2) Uani 1 1 d . . . . .
Se2 Se 0.38795(6) 0.23378(8) 0.36449(7) 0.0484(3) Uani 1 1 d . . . . .
Se3 Se 0.52707(5) 0.02644(7) 0.57367(8) 0.0542(3) Uani 1 1 d . . . . .
Se4 Se 0.63868(6) 0.22976(9) 0.53274(8) 0.0523(3) Uani 1 1 d . . . . .
N3 N 0.3132(5) 0.1707(5) 0.1519(7) 0.0428(18) Uani 1 1 d . . . . .
N5 N 0.3913(5) 0.0704(5) 0.5358(7) 0.050(2) Uani 1 1 d . . . . .
N8 N 0.6638(5) 0.2922(6) 0.7197(7) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.6209(4) 0.1224(5) 0.3034(6) 0.0423(18) Uani 1 1 d . . . . .
C2 C 0.5837(5) 0.0714(6) 0.3226(7) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.3638(5) 0.3002(5) 0.1793(6) 0.0424(19) Uani 1 1 d . . . . .
C14 C 0.4841(6) 0.3785(6) 0.2691(8) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.4821 0.3741 0.2082 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5081 0.3245 0.3117 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4258(5) 0.0213(6) 0.5080(7) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.4174(6) 0.4277(7) 0.5631(8) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.3003(6) 0.1952(8) 0.0617(8) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.2736 0.1621 -0.0011 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6732(5) 0.2270(7) 0.6712(8) 0.042(2) Uani 1 1 d . . . . .
O8 O 0.3676(4) 0.4838(4) 0.5054(6) 0.0559(16) Uani 1 1 d . . . . .
C10 C 0.3533(5) 0.2355(6) 0.2250(7) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.3883(5) -0.3713(4) 0.4591(6) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.3879 -0.4252 0.4699 0.101 Uiso 1 1 calc R U . . .
N6 N 0.3721(5) -0.0306(5) 0.4267(6) 0.0486(19) Uani 1 1 d . . . . .
C9 C 0.2877(7) 0.0851(7) 0.1652(10) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.3177 0.0364 0.1722 0.096 Uiso 1 1 calc R U . . .
H9B H 0.2364 0.0749 0.1042 0.096 Uiso 1 1 calc R U . . .
H9C H 0.2924 0.0883 0.2278 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3323(6) 0.2744(7) 0.0784(8) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.3332 0.3065 0.0305 0.064 Uiso 1 1 calc R U . . .
N1 N 0.6309(4) 0.0081(5) 0.3926(6) 0.0459(19) Uani 1 1 d . . . . .
C31 C 0.4909(5) 0.4400(6) 0.5829(8) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.4798 0.4481 0.5153 0.059 Uiso 1 1 calc R U . . .
H31B H 0.5158 0.4941 0.6248 0.059 Uiso 1 1 calc R U . . .
O7 O 0.4136(5) 0.3639(5) 0.6072(7) 0.075(2) Uani 1 1 d . . . . .
C25 C 0.7378(7) 0.0805(8) 0.7251(11) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.7702 0.0473 0.7904 0.104 Uiso 1 1 calc R U . . .
H25B H 0.7642 0.0957 0.7002 0.104 Uiso 1 1 calc R U . . .
H25C H 0.6951 0.0441 0.6729 0.104 Uiso 1 1 calc R U . . .
O4 O 0.6522(5) 0.5257(7) 0.4369(8) 0.089(3) Uani 1 1 d . . . . .
H33A H 0.6343 0.5489 0.4616 0.134 Uiso 1 1 calc R U . . .
O6 O 0.3639(6) -0.4233(6) 0.3161(8) 0.094(2) Uani 1 1 d . . . . .
O3 O 0.6276(6) 0.4133(7) 0.3357(8) 0.094(2) Uani 1 1 d . . . . .
C29 C 0.6187(6) 0.3737(7) 0.6710(10) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.6128 0.3888 0.6083 0.067 Uiso 1 1 calc R U . . .
H29B H 0.6441 0.4236 0.7206 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4063(6) 0.3840(7) 0.2313(9) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.4085 0.3965 0.2914 0.059 Uiso 1 1 calc R U . . .
H13B H 0.3803 0.4337 0.1816 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6925(5) 0.0916(7) 0.3615(8) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.7296 0.1152 0.3619 0.065 Uiso 1 1 calc R U . . .
O1 O 0.5980(5) 0.3840(8) 0.0030(7) 0.104(2) Uani 1 1 d . . . . .
C17 C 0.4279(8) 0.1407(7) 0.6188(10) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.4798 0.1443 0.6517 0.101 Uiso 1 1 calc R U . . .
H17B H 0.4233 0.1257 0.6714 0.101 Uiso 1 1 calc R U . . .
H17C H 0.4044 0.1978 0.5873 0.101 Uiso 1 1 calc R U . . .
C16 C 0.6085(6) 0.4643(7) 0.3712(8) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.3794(6) -0.1929(6) 0.4079(8) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.4196 -0.2000 0.4837 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3325 -0.1990 0.3943 0.061 Uiso 1 1 calc R U . . .
N7 N 0.7134(5) 0.1621(5) 0.7432(7) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.3183(7) 0.0471(7) 0.4736(10) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.2832 0.0707 0.4776 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3056(6) -0.0161(7) 0.4051(9) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.2604 -0.0446 0.3531 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3765(6) -0.3611(6) 0.3728(8) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.7029(5) 0.3715(8) 0.1644(8) 0.104(2) Uani 1 1 d . . . . .
C6 C 0.6352(6) 0.2362(7) 0.2057(9) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.6462 0.1878 0.1777 0.073 Uiso 1 1 calc R U . . .
H6B H 0.6820 0.2594 0.2695 0.073 Uiso 1 1 calc R U . . .
C1 C 0.6151(7) -0.0647(7) 0.4352(10) 0.074(3) Uani 1 1 d . . . . .
H1A H 0.5865 -0.1106 0.3821 0.111 Uiso 1 1 calc R U . . .
H1B H 0.5872 -0.0416 0.4552 0.111 Uiso 1 1 calc R U . . .
H1C H 0.6612 -0.0900 0.4964 0.111 Uiso 1 1 calc R U . . .
C3 C 0.6989(6) 0.0206(7) 0.4180(9) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.7417 -0.0137 0.4656 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7298(6) 0.1860(8) 0.8368(8) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.7578 0.1524 0.8993 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5300(5) 0.4603(7) 0.3346(8) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.5335 0.4621 0.3969 0.061 Uiso 1 1 calc R U . . .
H15B H 0.5033 0.5140 0.2931 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5426(6) 0.3604(7) 0.6401(10) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.5194 0.3076 0.5947 0.066 Uiso 1 1 calc R U . . .
H30B H 0.5491 0.3485 0.7038 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6983(6) 0.2659(8) 0.8225(8) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.6994 0.2978 0.8724 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5929(6) 0.3110(8) 0.1237(10) 0.071(3) Uani 1 1 d . . . . .
H7A H 0.5480 0.2853 0.0591 0.085 Uiso 1 1 calc R U . . .
H7B H 0.5773 0.3550 0.1499 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5883(6) 0.2011(7) 0.2315(9) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.5809 0.2491 0.2642 0.075 Uiso 1 1 calc R U . . .
H5B H 0.5397 0.1844 0.1659 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3837(7) -0.1000(6) 0.3745(8) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.4323 -0.0916 0.3936 0.068 Uiso 1 1 calc R U . . .
H21B H 0.3460 -0.0941 0.2980 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3849(7) -0.2660(6) 0.3497(9) 0.067(3) Uani 1 1 d . . . . .
H23A H 0.4330 -0.2609 0.3668 0.080 Uiso 1 1 calc R U . . .
H23B H 0.3468 -0.2553 0.2740 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6349(6) 0.3595(7) 0.0959(9) 0.061(3) Uani 1 1 d . . . . .
O12 O 0.2661(7) 0.1859(9) 0.5693(10) 0.119(4) Uani 1 1 d . . . . .
O9 O 0.5199(9) 0.2685(8) 0.8230(11) 0.153(5) Uani 1 1 d . . . . .
O14 O 0.7978(5) 0.8738(7) 0.6081(8) 0.081(3) Uani 1 1 d . . . . .
H35 H 0.842(8) 0.873(7) 0.615(10) 0.08(4) Uiso 1 1 d . . . . .
H34 H 0.829(10) 0.880(12) 0.673(14) 0.13(7) Uiso 1 1 d . . . . .
H41 H 0.266(7) 0.258(10) 0.573(10) 0.09(4) Uiso 1 1 d . . . . .
H40 H 0.231(10) 0.170(12) 0.585(14) 0.15(7) 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
Hg1 Se4 2.6385(11) . ?
Hg1 Se3 2.6438(9) . ?
Hg1 Se2 2.6560(10) . ?
Hg1 Se1 2.6753(9) . ?
Se1 C2 1.878(9) . ?
Se2 C10 1.874(9) . ?
Se3 C18 1.866(10) . ?
Se4 C26 1.860(10) . ?
N3 C10 1.341(12) . ?
N3 C11 1.357(13) . ?
N3 C9 1.474(13) . ?
N5 C19 1.355(14) . ?
N5 C18 1.362(12) . ?
N5 C17 1.475(13) . ?
N8 C26 1.354(13) . ?
N8 C28 1.379(13) . ?
N8 C29 1.458(13) . ?
N2 C2 1.332(12) . ?
N2 C4 1.365(12) . ?
N2 C5 1.476(12) . ?
C2 N1 1.337(11) . ?
N4 C10 1.333(12) . ?
N4 C12 1.364(12) . ?
N4 C13 1.472(13) . ?
C14 C13 1.498(14) . ?
C14 C15 1.514(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 N6 1.341(12) . ?
C32 O7 1.226(12) . ?
C32 O8 1.235(12) . ?
C32 C31 1.538(14) . ?
C11 C12 1.322(15) . ?
C11 H11 0.9300 . ?
C26 N7 1.334(12) . ?
O5 C24 1.264(12) . ?
O5 H5 0.8200 . ?
N6 C20 1.368(13) . ?
N6 C21 1.470(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
N1 C3 1.371(13) . ?
N1 C1 1.455(13) . ?
C31 C30 1.509(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C25 N7 1.445(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O4 C16 1.273(12) . ?
O4 H33A 0.8200 . ?
O6 C24 1.205(12) . ?
O3 C16 1.198(13) . ?
C29 C30 1.515(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 C3 1.345(15) . ?
C4 H4 0.9300 . ?
O1 C8 1.229(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 C15 1.521(14) . ?
C22 C23 1.502(13) . ?
C22 C21 1.508(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N7 C27 1.370(13) . ?
C19 C20 1.341(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C24 C23 1.504(13) . ?
O2 C8 1.236(14) . ?
C6 C5 1.496(14) . ?
C6 C7 1.519(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C27 C28 1.331(16) . ?
C27 H27 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28 H28 0.9300 . ?
C7 C8 1.501(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O12 H41 1.07(14) . ?
O12 H40 1.03(18) . ?
O14 H35 0.97(14) . ?
O14 H34 0.82(18) . ?

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
Se4 Hg1 Se3 109.19(3) . . ?
Se4 Hg1 Se2 120.56(3) . . ?
Se3 Hg1 Se2 104.12(3) . . ?
Se4 Hg1 Se1 101.02(3) . . ?
Se3 Hg1 Se1 119.88(4) . . ?
Se2 Hg1 Se1 103.00(3) . . ?
C2 Se1 Hg1 96.1(2) . . ?
C10 Se2 Hg1 93.5(3) . . ?
C18 Se3 Hg1 95.6(3) . . ?
C26 Se4 Hg1 98.4(3) . . ?
C10 N3 C11 108.8(8) . . ?
C10 N3 C9 127.0(9) . . ?
C11 N3 C9 124.2(9) . . ?
C19 N5 C18 109.9(9) . . ?
C19 N5 C17 125.4(10) . . ?
C18 N5 C17 124.7(10) . . ?
C26 N8 C28 109.1(9) . . ?
C26 N8 C29 126.9(9) . . ?
C28 N8 C29 123.7(10) . . ?
C2 N2 C4 109.7(9) . . ?
C2 N2 C5 123.8(8) . . ?
C4 N2 C5 126.6(9) . . ?
N2 C2 N1 107.3(8) . . ?
N2 C2 Se1 126.5(7) . . ?
N1 C2 Se1 126.2(7) . . ?
C10 N4 C12 109.2(9) . . ?
C10 N4 C13 125.3(8) . . ?
C12 N4 C13 125.4(9) . . ?
C13 C14 C15 111.6(8) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N6 C18 N5 105.2(9) . . ?
N6 C18 Se3 129.0(7) . . ?
N5 C18 Se3 125.9(7) . . ?
O7 C32 O8 125.7(10) . . ?
O7 C32 C31 117.2(9) . . ?
O8 C32 C31 117.1(9) . . ?
C12 C11 N3 108.1(9) . . ?
C12 C11 H11 126.0 . . ?
N3 C11 H11 126.0 . . ?
N7 C26 N8 106.4(9) . . ?
N7 C26 Se4 127.1(8) . . ?
N8 C26 Se4 126.4(7) . . ?
N4 C10 N3 106.7(8) . . ?
N4 C10 Se2 127.2(7) . . ?
N3 C10 Se2 126.1(7) . . ?
C24 O5 H5 109.5 . . ?
C18 N6 C20 110.5(9) . . ?
C18 N6 C21 125.1(9) . . ?
C20 N6 C21 124.1(9) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 N4 107.2(9) . . ?
C11 C12 H12 126.4 . . ?
N4 C12 H12 126.4 . . ?
C2 N1 C3 108.8(8) . . ?
C2 N1 C1 127.6(9) . . ?
C3 N1 C1 123.6(9) . . ?
C30 C31 C32 112.3(8) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 O4 H33A 109.5 . . ?
N8 C29 C30 110.7(9) . . ?
N8 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N4 C13 C14 112.4(8) . . ?
N4 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C3 C4 N2 106.8(9) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C16 O4 121.1(11) . . ?
O3 C16 C15 120.8(10) . . ?
O4 C16 C15 118.1(9) . . ?
C23 C22 C21 112.0(8) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C26 N7 C27 109.7(9) . . ?
C26 N7 C25 124.7(10) . . ?
C27 N7 C25 125.6(10) . . ?
C20 C19 N5 107.7(10) . . ?
C20 C19 H19 126.1 . . ?
N5 C19 H19 126.1 . . ?
C19 C20 N6 106.7(10) . . ?
C19 C20 H20 126.7 . . ?
N6 C20 H20 126.7 . . ?
O6 C24 O5 122.9(9) . . ?
O6 C24 C23 121.9(10) . . ?
O5 C24 C23 115.1(8) . . ?
C5 C6 C7 109.0(9) . . ?
C5 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 N1 107.4(9) . . ?
C4 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C28 C27 N7 107.8(9) . . ?
C28 C27 H27 126.1 . . ?
N7 C27 H27 126.1 . . ?
C14 C15 C16 115.9(8) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C31 C30 C29 113.9(8) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C27 C28 N8 106.9(10) . . ?
C27 C28 H28 126.5 . . ?
N8 C28 H28 126.5 . . ?
C8 C7 C6 115.9(9) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N2 C5 C6 113.8(8) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N6 C21 C22 110.4(8) . . ?
N6 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N6 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C23 C24 115.9(8) . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
O1 C8 O2 123.7(11) . . ?
O1 C8 C7 116.2(10) . . ?
O2 C8 C7 120.1(10) . . ?
H41 O12 H40 101(10) . . ?
H35 O14 H34 82(10) . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_BzL0SeHgI_a
_database_code_depnum_ccdc_archive 'CCDC 1921790'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_BzL0SeHgI_a         
;
PROBLEM: Hirshfeld Test Diff (M-X)  Hg1      --Se1      .       53.0 s.u.
RESPONSE: Manual inspection of the thermal ellipsoids does not indicate any problem. The alert might be caused by the  low esd of the heavy atom position.
;
# Added during the CSD deposition process: Sunday 09 June 2019 08:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H13 Hg I N2 Se'
_chemical_formula_sum            'C10 H13 Hg I N2 Se'
_chemical_formula_weight         567.67

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.4028(3)
_cell_length_b                   18.7925(6)
_cell_length_c                   8.9951(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.0920(10)
_cell_angle_gamma                90
_cell_volume                     1377.67(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8852
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.36

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    16.028
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.397
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18642
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_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             2814
_reflns_number_gt                2501
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+8.5283P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00191(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2814
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Hg1 Hg 0.48208(4) 0.28787(2) 0.75651(3) 0.05534(13) Uani 1 1 d . . . . .
I1 I 0.57853(6) 0.41020(2) 0.89721(5) 0.04896(14) Uani 1 1 d . . . . .
Se1 Se 0.73969(9) 0.27490(3) 0.56647(7) 0.04461(17) Uani 1 1 d . . . . .
N2 N 0.7352(6) 0.4250(3) 0.5071(5) 0.0357(11) Uani 1 1 d . . . . .
N1 N 0.9199(6) 0.3956(3) 0.7132(5) 0.0379(11) Uani 1 1 d . . . . .
C2 C 0.8014(7) 0.3694(3) 0.5971(6) 0.0353(12) Uani 1 1 d . . . . .
C8 C 0.8134(7) 0.4874(3) 0.5659(7) 0.0349(12) Uani 1 1 d . . . . .
C3 C 0.9294(7) 0.4689(3) 0.6977(7) 0.0381(13) Uani 1 1 d . . . . .
C9 C 0.3108(8) 0.2135(4) 0.6478(9) 0.0549(18) Uani 1 1 d . . . . .
H9A H 0.2840 0.1824 0.7228 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3556 0.1861 0.5776 0.082 Uiso 1 1 calc R U . . .
H9C H 0.2134 0.2375 0.5926 0.082 Uiso 1 1 calc R U . . .
C00A C 0.6034(8) 0.4201(4) 0.3684(8) 0.0525(17) Uani 1 1 d . . . . .
H00A H 0.6364 0.3893 0.2962 0.079 Uiso 1 1 calc R U . . .
H00B H 0.5799 0.4666 0.3243 0.079 Uiso 1 1 calc R U . . .
H00C H 0.5069 0.4012 0.3932 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7942(9) 0.5569(3) 0.5138(8) 0.0456(15) Uani 1 1 d . . . . .
H7 H 0.7167 0.5692 0.4247 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8964(9) 0.6071(4) 0.6013(9) 0.0540(18) Uani 1 1 d . . . . .
H6 H 0.8882 0.6543 0.5696 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0302(9) 0.5193(4) 0.7860(8) 0.0516(17) Uani 1 1 d . . . . .
H4 H 1.1072 0.5069 0.8753 0.062 Uiso 1 1 calc R U . . .
C1 C 1.0213(9) 0.3538(4) 0.8377(8) 0.0562(18) Uani 1 1 d . . . . .
H1A H 0.9844 0.3053 0.8292 0.084 Uiso 1 1 calc R U . . .
H1B H 1.0124 0.3729 0.9343 0.084 Uiso 1 1 calc R U . . .
H1C H 1.1336 0.3557 0.8315 0.084 Uiso 1 1 calc R U . . .
C5 C 1.0111(9) 0.5887(4) 0.7354(9) 0.0580(19) Uani 1 1 d . . . . .
H5 H 1.0762 0.6240 0.7921 0.070 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
Hg1 C9 2.073(6) . ?
Hg1 I1 2.6541(5) . ?
Hg1 Se1 3.0771(8) . ?
Se1 C2 1.852(6) . ?
N2 C2 1.355(7) . ?
N2 C8 1.384(7) . ?
N2 C00A 1.456(8) . ?
N1 C2 1.349(7) . ?
N1 C3 1.389(8) . ?
N1 C1 1.460(8) . ?
C8 C7 1.383(8) . ?
C8 C3 1.383(8) . ?
C3 C4 1.386(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C00A H00A 0.9600 . ?
C00A H00B 0.9600 . ?
C00A H00C 0.9600 . ?
C7 C6 1.386(10) . ?
C7 H7 0.9300 . ?
C6 C5 1.392(11) . ?
C6 H6 0.9300 . ?
C4 C5 1.377(11) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5 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
C9 Hg1 I1 154.9(2) . . ?
C9 Hg1 Se1 100.7(2) . . ?
I1 Hg1 Se1 99.153(18) . . ?
C2 Se1 Hg1 92.91(18) . . ?
C2 N2 C8 109.7(5) . . ?
C2 N2 C00A 125.4(5) . . ?
C8 N2 C00A 124.9(5) . . ?
C2 N1 C3 109.5(5) . . ?
C2 N1 C1 125.5(5) . . ?
C3 N1 C1 125.0(5) . . ?
N1 C2 N2 107.4(5) . . ?
N1 C2 Se1 126.3(4) . . ?
N2 C2 Se1 126.3(4) . . ?
C7 C8 C3 121.8(6) . . ?
C7 C8 N2 131.6(6) . . ?
C3 C8 N2 106.5(5) . . ?
C8 C3 C4 121.6(6) . . ?
C8 C3 N1 106.8(5) . . ?
C4 C3 N1 131.5(6) . . ?
Hg1 C9 H9A 109.5 . . ?
Hg1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Hg1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C00A H00A 109.5 . . ?
N2 C00A H00B 109.5 . . ?
H00A C00A H00B 109.5 . . ?
N2 C00A H00C 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
C8 C7 C6 116.4(6) . . ?
C8 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
C7 C6 C5 121.7(7) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?

_refine_diff_density_max         2.825
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_mo_L4Se_I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1921789'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Hg I N2 Se'
_chemical_formula_sum            'C6 H11 Hg I N2 Se'
_chemical_formula_weight         517.62

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.9682(5)
_cell_length_b                   10.5369(5)
_cell_length_c                   11.8452(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.293(2)
_cell_angle_gamma                90
_cell_volume                     1119.05(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8544
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      26.38

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    19.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15180
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.418
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2112
_reflns_number_gt                1963
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.7557P] 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         2112
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Hg1 Hg 0.40672(3) 0.36598(2) 0.41127(2) 0.04662(15) Uani 1 1 d . . . . .
I002 I 0.45976(6) 0.62229(4) 0.27451(4) 0.05094(17) Uani 1 1 d . . . . .
Se03 Se 0.64586(8) 0.30183(6) 0.32418(6) 0.0525(2) Uani 1 1 d . . . . .
N2 N 0.7531(6) 0.1044(5) 0.4755(5) 0.0435(12) Uani 1 1 d . . . . .
N1 N 0.5990(6) 0.0321(5) 0.3499(4) 0.0401(11) Uani 1 1 d . . . . .
C007 C 0.2032(9) 0.3882(7) 0.4881(7) 0.0550(17) Uani 1 1 d . . . . .
H00A H 0.1320 0.3302 0.4551 0.082 Uiso 1 1 calc R U . . .
H00B H 0.1686 0.4737 0.4773 0.082 Uiso 1 1 calc R U . . .
H00C H 0.2146 0.3711 0.5674 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8483(9) 0.1892(9) 0.5419(7) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.9239 0.2240 0.4949 0.098 Uiso 1 1 calc R U . . .
H5B H 0.8946 0.1428 0.6030 0.098 Uiso 1 1 calc R U . . .
H5C H 0.7893 0.2569 0.5718 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7405(8) -0.0231(6) 0.4917(6) 0.0516(16) Uani 1 1 d . . . . .
H2 H 0.7893 -0.0707 0.5474 0.062 Uiso 1 1 calc R U . . .
C1 C 0.6456(8) -0.0669(6) 0.4131(5) 0.0451(14) Uani 1 1 d . . . . .
H1 H 0.6165 -0.1510 0.4036 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6655(7) 0.1373(5) 0.3874(5) 0.0378(13) Uani 1 1 d . . . . .
C4 C 0.4922(8) 0.0222(7) 0.2551(6) 0.0571(17) Uani 1 1 d . . . . .
H4A H 0.3955 0.0486 0.2790 0.086 Uiso 1 1 calc R U . . .
H4B H 0.4875 -0.0642 0.2295 0.086 Uiso 1 1 calc R U . . .
H4C H 0.5237 0.0758 0.1945 0.086 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
Hg1 C007 2.071(8) . ?
Hg1 Se03 2.4940(7) . ?
Hg1 I002 3.1905(5) . ?
Se03 C3 1.895(6) . ?
N2 C3 1.338(9) . ?
N2 C2 1.362(9) . ?
N2 C5 1.455(9) . ?
N1 C3 1.330(8) . ?
N1 C1 1.345(8) . ?
N1 C4 1.463(8) . ?
C007 H00A 0.9600 . ?
C007 H00B 0.9600 . ?
C007 H00C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 C1 1.330(10) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
C007 Hg1 Se03 170.7(2) . . ?
C007 Hg1 I002 105.7(2) . . ?
Se03 Hg1 I002 83.104(18) . . ?
C3 Se03 Hg1 99.07(19) . . ?
C3 N2 C2 108.5(6) . . ?
C3 N2 C5 126.1(6) . . ?
C2 N2 C5 125.4(6) . . ?
C3 N1 C1 109.2(5) . . ?
C3 N1 C4 126.6(5) . . ?
C1 N1 C4 124.2(6) . . ?
Hg1 C007 H00A 109.5 . . ?
Hg1 C007 H00B 109.5 . . ?
H00A C007 H00B 109.5 . . ?
Hg1 C007 H00C 109.5 . . ?
H00A C007 H00C 109.5 . . ?
H00B C007 H00C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2 N2 107.3(6) . . ?
C1 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C2 C1 N1 107.9(6) . . ?
C2 C1 H1 126.1 . . ?
N1 C1 H1 126.1 . . ?
N1 C3 N2 107.2(5) . . ?
N1 C3 Se03 126.4(5) . . ?
N2 C3 Se03 126.4(5) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         1.990
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.243



####################################################################### 
# 
# 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_BimMeSePrS2
_database_code_depnum_ccdc_archive 'CCDC 1921792'
loop_
_audit_author_name
_audit_author_address
'Ramesh Karri'
;Shiv nadar university
India
;
_audit_update_record             
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N4 S2 Se2'
_chemical_formula_sum            'C22 H26 N4 S2 Se2'
_chemical_formula_weight         568.51

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'
Hg Hg -2.3894 9.2266 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   10.3331(9)
_cell_length_b                   11.4023(10)
_cell_length_c                   12.0379(9)
_cell_angle_alpha                64.466(3)
_cell_angle_beta                 79.758(3)
_cell_angle_gamma                68.943(3)
_cell_volume                     1193.89(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.75

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28786
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_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             4518
_reflns_number_gt                3619
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.9025P] 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         4518
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Se1 Se 0.28540(4) 0.36530(4) 0.88279(3) 0.06939(14) Uani 1 1 d . . . . .
Se2 Se 1.21312(4) 0.98171(4) 0.62767(4) 0.07215(14) Uani 1 1 d . . . . .
S1 S 0.82949(9) 0.65259(9) 0.68403(8) 0.0599(2) Uani 1 1 d . . . . .
S2 S 0.63793(10) 0.79627(9) 0.66169(9) 0.0622(2) Uani 1 1 d . . . . .
N3 N 0.9975(3) 0.9597(2) 0.8129(2) 0.0482(6) Uani 1 1 d . . . . .
N4 N 1.0330(3) 1.1567(2) 0.7418(2) 0.0468(6) Uani 1 1 d . . . . .
N2 N 0.4885(2) 0.4599(3) 0.7055(2) 0.0461(6) Uani 1 1 d . . . . .
N1 N 0.5015(3) 0.2526(3) 0.7371(2) 0.0527(6) Uani 1 1 d . . . . .
C21 C 0.9262(3) 1.1612(3) 0.8282(2) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.5982(3) 0.4166(3) 0.6321(3) 0.0458(7) Uani 1 1 d . . . . .
C10 C 0.5336(3) 0.5816(3) 0.8128(3) 0.0525(7) Uani 1 1 d . . . . .
H10A H 0.4935 0.5400 0.8934 0.063 Uiso 1 1 calc R U . . .
H10B H 0.6274 0.5217 0.8095 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9029(3) 1.0349(3) 0.8744(3) 0.0447(6) Uani 1 1 d . . . . .
C9 C 0.4493(3) 0.5920(3) 0.7153(3) 0.0504(7) Uani 1 1 d . . . . .
H9A H 0.3513 0.6201 0.7369 0.061 Uiso 1 1 calc R U . . .
H9B H 0.4650 0.6610 0.6363 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6060(3) 0.2853(3) 0.6521(3) 0.0488(7) Uani 1 1 d . . . . .
C14 C 1.0095(4) 0.8198(3) 0.8345(3) 0.0559(8) Uani 1 1 d . . . . .
H14A H 0.9879 0.7712 0.9205 0.067 Uiso 1 1 calc R U . . .
H14B H 1.1044 0.7723 0.8172 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8502(3) 1.2597(3) 0.8726(3) 0.0524(7) Uani 1 1 d . . . . .
H20 H 0.8659 1.3435 0.8433 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0765(3) 1.0345(3) 0.7313(3) 0.0500(7) Uani 1 1 d . . . . .
C17 C 0.8021(3) 1.0045(3) 0.9638(3) 0.0549(8) Uani 1 1 d . . . . .
H17 H 0.7858 0.9209 0.9938 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9131(3) 0.8176(3) 0.7549(3) 0.0532(7) Uani 1 1 d . . . . .
H13A H 0.8193 0.8733 0.7652 0.064 Uiso 1 1 calc R U . . .
H13B H 0.9413 0.8563 0.6690 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6884(3) 0.4809(4) 0.5507(3) 0.0539(8) Uani 1 1 d . . . . .
H7 H 0.6820 0.5697 0.5363 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7056(3) 0.2116(4) 0.5921(3) 0.0587(8) Uani 1 1 d . . . . .
H4 H 0.7106 0.1236 0.6048 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9162(3) 0.6729(3) 0.7898(3) 0.0565(8) Uani 1 1 d . . . . .
H12A H 0.8731 0.6411 0.8710 0.068 Uiso 1 1 calc R U . . .
H12B H 1.0121 0.6148 0.7951 0.068 Uiso 1 1 calc R U . . .
C2 C 0.4303(3) 0.3590(3) 0.7706(3) 0.0495(7) Uani 1 1 d . . . . .
C19 C 0.7498(4) 1.2287(3) 0.9622(3) 0.0618(9) Uani 1 1 d . . . . .
H19 H 0.6963 1.2934 0.9935 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7270(4) 1.1047(4) 1.0063(3) 0.0612(8) Uani 1 1 d . . . . .
H18 H 0.6585 1.0878 1.0670 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5397(3) 0.7181(3) 0.7975(3) 0.0585(8) Uani 1 1 d . . . . .
H11A H 0.5810 0.7055 0.8699 0.070 Uiso 1 1 calc R U . . .
H11B H 0.4458 0.7805 0.7933 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7970(4) 0.2754(4) 0.5124(3) 0.0684(10) Uani 1 1 d . . . . .
H5 H 0.8662 0.2287 0.4715 0.082 Uiso 1 1 calc R U . . .
C6 C 0.7882(4) 0.4073(4) 0.4921(3) 0.0642(9) Uani 1 1 d . . . . .
H6 H 0.8512 0.4470 0.4374 0.077 Uiso 1 1 calc R U . . .
C22 C 1.0893(4) 1.2694(3) 0.6719(3) 0.0620(9) Uani 1 1 d . . . . .
H22A H 1.1315 1.2848 0.7270 0.093 Uiso 1 1 calc R U . . .
H22B H 1.0158 1.3509 0.6298 0.093 Uiso 1 1 calc R U . . .
H22C H 1.1576 1.2465 0.6128 0.093 Uiso 1 1 calc R U . . .
C1 C 0.4752(4) 0.1226(4) 0.7851(4) 0.0744(10) Uani 1 1 d . . . . .
H1A H 0.4027 0.1213 0.8474 0.112 Uiso 1 1 calc R U . . .
H1B H 0.5582 0.0493 0.8203 0.112 Uiso 1 1 calc R U . . .
H1C H 0.4473 0.1110 0.7196 0.112 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
Se1 C2 1.832(3) . ?
Se2 C15 1.822(3) . ?
S1 C12 1.813(3) . ?
S1 S2 2.0380(13) . ?
S2 C11 1.817(4) . ?
N3 C15 1.361(4) . ?
N3 C16 1.387(4) . ?
N3 C14 1.463(4) . ?
N4 C15 1.357(4) . ?
N4 C21 1.378(4) . ?
N4 C22 1.458(4) . ?
N2 C2 1.361(4) . ?
N2 C8 1.388(4) . ?
N2 C9 1.464(4) . ?
N1 C2 1.360(4) . ?
N1 C3 1.385(4) . ?
N1 C1 1.450(4) . ?
C21 C20 1.377(4) . ?
C21 C16 1.398(4) . ?
C8 C7 1.383(4) . ?
C8 C3 1.385(4) . ?
C10 C11 1.509(4) . ?
C10 C9 1.524(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 C17 1.380(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 C4 1.387(4) . ?
C14 C13 1.513(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C20 C19 1.379(5) . ?
C20 H20 0.9300 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C13 C12 1.506(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 C6 1.377(5) . ?
C7 H7 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 C18 1.373(5) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C12 S1 S2 105.57(11) . . ?
C11 S2 S1 103.68(11) . . ?
C15 N3 C16 110.3(2) . . ?
C15 N3 C14 125.6(3) . . ?
C16 N3 C14 124.1(3) . . ?
C15 N4 C21 110.6(2) . . ?
C15 N4 C22 125.5(3) . . ?
C21 N4 C22 123.8(3) . . ?
C2 N2 C8 110.0(2) . . ?
C2 N2 C9 126.1(3) . . ?
C8 N2 C9 123.9(3) . . ?
C2 N1 C3 110.0(3) . . ?
C2 N1 C1 125.4(3) . . ?
C3 N1 C1 124.6(3) . . ?
C20 C21 N4 132.7(3) . . ?
C20 C21 C16 120.7(3) . . ?
N4 C21 C16 106.6(2) . . ?
C7 C8 C3 121.6(3) . . ?
C7 C8 N2 131.8(3) . . ?
C3 C8 N2 106.6(3) . . ?
C11 C10 C9 113.6(3) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C17 C16 N3 132.1(3) . . ?
C17 C16 C21 121.8(3) . . ?
N3 C16 C21 106.1(3) . . ?
N2 C9 C10 110.6(2) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C3 N1 106.8(3) . . ?
C8 C3 C4 121.5(3) . . ?
N1 C3 C4 131.7(3) . . ?
N3 C14 C13 111.9(2) . . ?
N3 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
N4 C15 N3 106.4(3) . . ?
N4 C15 Se2 126.7(2) . . ?
N3 C15 Se2 126.9(2) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 H17 121.8 . . ?
C12 C13 C14 110.4(3) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C13 C12 S1 114.6(2) . . ?
C13 C12 H12A 108.6 . . ?
S1 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
S1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C2 N2 106.6(3) . . ?
N1 C2 Se1 126.9(2) . . ?
N2 C2 Se1 126.4(2) . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C10 C11 S2 114.1(2) . . ?
C10 C11 H11A 108.7 . . ?
S2 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
S2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.053



