# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_xy_2_14_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2210400'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Southeast University
China
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pb, C3 H7 N2 S'
_chemical_formula_sum            'C3 H7 I3 N2 Pb S'
_chemical_formula_weight         691.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.0602(7)
_cell_length_b                   8.3101(3)
_cell_length_c                   19.5118(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2441.94(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      31.0530
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.524
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13545
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.716
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -11.00   0.50    0.64    --   -5.49  97.00 -56.00   50
  2  ω     13.00  68.00   0.50    0.64    --    4.71  38.00 -90.00  110
  3  ω     40.00  79.00   0.50    0.64    --    4.71  26.00 152.00   78
  4  ω    -15.00  37.00   0.50    0.64    --    4.71 -99.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2336
_reflns_number_total             3156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.247
_refine_diff_density_min         -3.619
_refine_diff_density_rms         0.532
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N1-C1
 1.375 with sigma of 0.02
3. Restrained planarity
 N2, C1, S1, N1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
5.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.24858(3) 0.44319(5) 0.35011(2) 0.0360(2) Uani 1 1 d . . . . .
I1 I 0.18215(6) 0.19868(8) 0.23642(4) 0.0408(2) Uani 1 1 d . . . . .
I2 I 0.41422(5) 0.20471(8) 0.37233(5) 0.0426(2) Uani 1 1 d . . . . .
I3 I 0.16455(6) 0.19840(8) 0.46132(4) 0.0478(3) Uani 1 1 d . . . . .
S1 S 0.4493(3) 0.3120(4) 0.17720(19) 0.0591(10) Uani 1 1 d . . . . .
N2 N 0.3836(10) 0.1804(14) 0.0714(7) 0.065(4) Uani 1 1 d . . . . .
H2 H 0.360581 0.171323 0.031245 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4471(10) 0.0955(16) 0.1771(6) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.507110 0.053422 0.179623 0.067 Uiso 1 1 calc R U . . .
H3B H 0.414132 0.056395 0.216413 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4021(8) 0.3187(13) 0.0984(7) 0.050(3) Uani 1 1 d D . . . .
N1 N 0.3881(11) 0.4590(15) 0.0672(8) 0.090(5) Uani 1 1 d D U . . .
H1A H 0.365521 0.461068 0.026777 0.108 Uiso 1 1 calc R U . . .
H1B H 0.401707 0.547432 0.087564 0.108 Uiso 1 1 calc R U . . .
C2 C 0.4043(13) 0.0424(19) 0.1134(8) 0.076(5) Uani 1 1 d . . . . .
H2A H 0.443694 -0.029324 0.088648 0.091 Uiso 1 1 calc R U . . .
H2B H 0.350255 -0.015930 0.124047 0.091 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
Pb1 I1 3.1702(8) . ?
Pb1 I1 3.2429(8) 8_665 ?
Pb1 I2 3.3049(8) 8_665 ?
Pb1 I2 3.2154(8) . ?
Pb1 I3 3.2323(8) . ?
Pb1 I3 3.3042(8) 8_665 ?
S1 C3 1.799(14) . ?
S1 C1 1.694(14) . ?
N2 H2 0.8600 . ?
N2 C1 1.295(16) . ?
N2 C2 1.44(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.468(19) . ?
C1 N1 1.331(13) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
I1 Pb1 I1 92.44(3) . 8_665 ?
I1 Pb1 I2 84.14(2) 8_665 8_665 ?
I1 Pb1 I2 86.80(2) . . ?
I1 Pb1 I2 106.21(2) . 8_665 ?
I1 Pb1 I3 86.72(2) . . ?
I1 Pb1 I3 174.77(3) . 8_665 ?
I1 Pb1 I3 84.35(2) 8_665 8_665 ?
I2 Pb1 I1 104.25(2) . 8_665 ?
I2 Pb1 I2 164.41(4) . 8_665 ?
I2 Pb1 I3 89.99(2) . 8_665 ?
I2 Pb1 I3 79.94(2) . . ?
I3 Pb1 I1 175.68(3) . 8_665 ?
I3 Pb1 I2 92.03(2) . 8_665 ?
I3 Pb1 I2 77.61(2) 8_665 8_665 ?
I3 Pb1 I3 96.78(3) . 8_665 ?
Pb1 I1 Pb1 80.762(19) . 8_655 ?
Pb1 I2 Pb1 79.167(18) . 8_655 ?
Pb1 I3 Pb1 78.937(19) . 8_655 ?
C1 S1 C3 91.4(5) . . ?
C1 N2 H2 122.3 . . ?
C1 N2 C2 115.3(12) . . ?
C2 N2 H2 122.3 . . ?
S1 C3 H3A 110.1 . . ?
S1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 S1 108.0(10) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
N2 C1 S1 115.5(9) . . ?
N2 C1 N1 123.8(14) . . ?
N1 C1 S1 120.7(11) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
N2 C2 C3 109.7(12) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C2 N2 3.3(19) . . . . ?
C3 S1 C1 N2 0.7(11) . . . . ?
C3 S1 C1 N1 -177.7(12) . . . . ?
C1 S1 C3 C2 -2.3(13) . . . . ?
C1 N2 C2 C3 -3(2) . . . . ?
C2 N2 C1 S1 1.3(18) . . . . ?
C2 N2 C1 N1 179.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_xy_2_14_416k_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2210402'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Southeast University
China
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H14 I6 N4 Pb2 S2'
_chemical_formula_sum            'C6 H14 I6 N4 Pb2 S2'
_chemical_formula_weight         1382.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.9920(14)
_cell_length_b                   17.951(4)
_cell_length_c                   8.1262(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1311.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    812
_cell_measurement_temperature    416.15
_cell_measurement_theta_max      30.0870
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.035
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.474
_diffrn_reflns_theta_max         23.474
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      416.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                374
_reflns_number_total             567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         567
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0872
_refine_ls_restrained_S_all      1.595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 S1-C1
 1.55 with sigma of 0.01
 N1-C1
 1.3 with sigma of 0.01
 S1-C3 = C3-C2 = C2-N2 = N2-C1 = C1-S1
 1.39 with sigma of 0.01
 S1-C3 = S1-C1
 1.58 with sigma of 0.001
 S1-S1_$1
 2.5 with sigma of 0.02
 N1-S1
 2.55 with sigma of 0.02
 S1-C2 \\sim C3-N2 \\sim C2-C1 \\sim N2-S1 \\sim C1-C3
 with sigma of 0.02
3. Restrained planarity
 C1, S1, C3, N2, N1, C2
 with sigma of 0.001
 S1, C3, C2, N2, C1
 with sigma of 0.1
 S1, C1, C3, C2, N2, N1
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N2, S1, C1, C3, N1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: S1(0.25) N2(0.25) H2(0.25) C1(0.25) N1(0.25) H1A(0.25) H1B(0.25)
 C3(0.25) H3A(0.25) H3B(0.25) C2(0.25) H2A(0.25) H2B(0.25)
 Fixed U11: C1(0.68776) N1(0.68935)
 Fixed U12: C1(0.00001) N1(-0.00005)
 Fixed U13: C1(-0.00001) N1(0.00005)
 Fixed U22: C1(0.68749) N1(0.6872)
 Fixed U23: C1(-0.00003) N1(0.00015)
 Fixed U33: C1(0.68752) N1(0.68877)
 Fixed X: S1(0.49632)
 Fixed Y: S1(0.304509)
 Fixed Z: S1(0.09656)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
7.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.000000 0.500000 0.500000 0.1379(13) Uani 1 4 d S T P A 2
I1 I 0.7591(3) 0.57318(19) 0.250000 0.1767(17) Uani 1 2 d S T P A 2
I2 I 1.000000 0.3619(2) 0.250000 0.185(2) Uani 1 4 d S T P A 2
S1 S 0.496320 0.304509 0.096560 0.43(4) Uani 0.25 1 d DS U P B -1
N2 N 0.4998(7) 0.365(6) 0.360(7) 0.687(4) Uani 0.25 1 d D U P B -1
H2 H 0.500833 0.372919 0.464353 0.824 Uiso 0.25 1 calc R U P B -1
C1 C 0.4977(4) 0.294(4) 0.2893(12) 0.688 Uani 0.25 1 d D TU P B -1
N1 N 0.4971(7) 0.230(6) 0.364(9) 0.688 Uani 0.25 1 d D TU P B -1
H1A H 0.497927 0.228275 0.469652 0.826 Uiso 0.25 1 calc R U P B -1
H1B H 0.495763 0.189537 0.307567 0.826 Uiso 0.25 1 calc R U P B -1
C3 C 0.4980(5) 0.3921(4) 0.081(10) 0.687(7) Uani 0.25 1 d D U P B -1
H3A H 0.585344 0.408225 0.020588 0.824 Uiso 0.25 1 calc R U P B -1
H3B H 0.410272 0.409122 0.022404 0.824 Uiso 0.25 1 calc R U P B -1
C2 C 0.4999(8) 0.421(3) 0.240(13) 0.687(6) Uani 0.25 1 d D U P B -1
H2A H 0.413447 0.452921 0.255232 0.824 Uiso 0.25 1 calc R U P B -1
H2B H 0.587903 0.452028 0.253422 0.824 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I1 3.247(2) . y
Pb1 I1 3.247(2) 11_755 y
Pb1 I1 3.247(2) 9_766 y
Pb1 I1 3.247(2) 3_566 y
Pb1 I2 3.205(3) 9_766 y
Pb1 I2 3.205(3) . y
S1 C1 1.5777(11) . ?
S1 C3 1.5780(11) . ?
N2 H2 0.8600 . ?
N2 C1 1.394(10) . ?
N2 C2 1.410(10) . ?
C1 N1 1.298(10) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.394(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
I2 Pb1 I1 85.20(7) . . y
I2 Pb1 I1 94.80(7) 9_766 . y
I2 Pb1 I2 180.0 9_766 . y
C1 S1 C3 101.5(6) . . ?
C1 N2 H2 124.1 . . ?
C1 N2 C2 111.7(8) . . ?
C2 N2 H2 124.1 . . ?
N2 C1 S1 107.5(7) . . ?
N1 C1 S1 125(2) . . ?
N1 C1 N2 128(2) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
S1 C3 H3A 110.2 . . ?
S1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 S1 107.5(7) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C3 C2 N2 111.8(8) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C2 N2 0.00(3) . . . . ?
C1 S1 C3 C2 0.000(17) . . . . ?
C1 N2 C2 C3 0.00(3) . . . . ?
C3 S1 C1 N2 0.000(13) . . . . ?
C3 S1 C1 N1 180.00(2) . . . . ?
C2 N2 C1 S1 0.00(3) . . . . ?
C2 N2 C1 N1 180.00(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-14-377k-split
_database_code_depnum_ccdc_archive 'CCDC 2210401'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Southeast University
China
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.06 svn.rdd5efbe3 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'I3 Pb, 0.5(C6 H14 N4 S2)'
_chemical_formula_sum            'C3 H7 I3 N2 Pb S'
_chemical_formula_weight         691.099
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pb -3.20855 10.15389 31.06170 13.06370 18.44200 5.96960 0.69020 2.35760 8.61800
47.25790 13.41180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P m c n'
_space_group_name_Hall           '-P 2ac 2n (y,z,x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,y,z
7 x,-y-1/2,z-1/2
8 x-1/2,y-1/2,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   8.7522(15)
_cell_length_b                   17.620(2)
_cell_length_c                   8.2301(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1269.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    377(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    20.709
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1169.805
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21198
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        24.9888
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      377.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                786
_reflns_number_total             1193
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.7798
_refine_diff_density_min         -2.4596
_refine_diff_density_rms         0.3488
_refine_ls_d_res_high            0.8412
_refine_ls_d_res_low             7.8385
_refine_ls_extinction_coef       0.0026
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.0010
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+1.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1844
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained planarity
 S1, C1, N2, N1
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.06 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 S1, C1, N2, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H3a(0.5) H3b(0.5) H2a(0.5) H2b(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
6.c X=CH2 refined with riding coordinates:
 N1(H1a,H1b)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb1 Pb -0.25 0.74915(4) 0.95172(8) 0.0728(5) Uani 1.000000 2 S T P
I1 I -0.01030(16) 0.82936(8) 0.70418(12) 0.0913(6) Uani 1.000000 1 . . .
I2 I -0.25 0.60980(9) 0.70521(16) 0.1010(8) Uani 1.000000 2 S T P
S1 S 0.25 0.6505(6) 0.8110(9) 0.153(5) Uani 1.000000 2 S TU P
C3 C 0.25 0.6475(16) 0.599(3) 0.109(9) Uani 1.000000 2 S T P
H3a H 0.16004881392348694 0.6729(16) 0.557(3) 0.131(11) Uiso 0.500000 1 R . .
H3b H 0.33995118607651315 0.6729(16) 0.557(3) 0.131(11) Uiso 0.500000 1 R . .
N2 N 0.25 0.5161(16) 0.671(3) 0.143(13) Uani 1.000000 2 S TU P
H2 H 0.25 0.4677(16) 0.658(3) 0.172(15) Uiso 1.000000 2 RS T P
C2 C 0.25 0.5683(19) 0.552(4) 0.145(14) Uani 1.000000 2 S T P
H2a H 0.1607796512042958 0.5595(19) 0.484(4) 0.174(16) Uiso 0.500000 1 R . .
H2b H 0.3392203487957042 0.5595(19) 0.484(4) 0.174(16) Uiso 0.500000 1 R . .
C1 C 0.25 0.554(2) 0.818(3) 0.136(14) Uani 1.000000 2 S TU P
N1 N 0.25 0.5250(16) 0.961(3) 0.203(16) Uani 1.000000 2 S TU P
H1a H 0.25 0.5542(16) 1.045(3) 0.243(19) Uiso 1.000000 2 RS T P
H1b H 0.25 0.4766(16) 0.973(3) 0.243(19) Uiso 1.000000 2 RS T P


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
Pb1 I1 3.2479(13) 6 y
Pb1 I1 3.2606(13) 4_465 y
Pb1 I1 3.2479(13) . y
Pb1 I1 3.2606(13) 7_576 y
Pb1 I2 3.1851(16) . y
Pb1 I2 3.2449(16) 4_465 y
S1 C3 1.74(3) . ?
S1 C1 1.70(4) . ?
C3 H3a 0.9700 . ?
C3 H3a 0.9700 6_655 ?
C3 H3b 0.9700 . ?
C3 H3b 0.9700 6_655 ?
C3 C2 1.45(4) . ?
N2 H2 0.8600 . ?
N2 C2 1.35(4) . ?
N2 C1 1.38(4) . ?
C2 H2a 0.9700 . ?
C2 H2a 0.9700 6_655 ?
C2 H2b 0.9700 . ?
C2 H2b 0.9700 6_655 ?
C1 N1 1.28(4) . ?
N1 H1a 0.8600 . ?
N1 H1b 0.8600 . ?

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
I1 Pb1 I1 80.47(5) . 6 y
I1 Pb1 I1 179.14(3) 7_576 6 y
I1 Pb1 I1 179.14(3) . 4_465 y
I1 Pb1 I1 80.09(5) 7_576 4_465 y
I2 Pb1 I1 94.01(3) 4_465 6 y
I2 Pb1 I1 94.52(3) . 4_465 y
I2 Pb1 I1 94.52(3) . 7_576 y
I2 Pb1 I1 85.14(3) 4_465 4_465 y
I2 Pb1 I1 94.01(3) 4_465 . y
I2 Pb1 I1 86.32(3) . 6 y
I2 Pb1 I1 85.14(3) 4_465 7_576 y
I2 Pb1 I1 86.32(3) . . y
C1 S1 C3 90.3(13) . . ?
H3a C3 S1 110.2(5) 6_655 . ?
H3a C3 S1 110.2(5) . . ?
H3a C3 H3a 108.5 . 6_655 ?
H3b C3 S1 110.2(5) 6_655 . ?
H3b C3 S1 110.2(5) . . ?
H3b C3 H3a 0.0 6_655 . ?
H3b C3 H3a 0.0 . 6_655 ?
H3b C3 H3a 108.5 6_655 6_655 ?
H3b C3 H3a 108.50889898(3) . . ?
H3b C3 H3b 108.5 6_655 . ?
C2 C3 S1 107(2) . . ?
C2 C3 H3a 110.2(9) . 6_655 ?
C2 C3 H3a 110.2(9) . . ?
C2 C3 H3b 110.2(9) . . ?
C2 C3 H3b 110.2(9) . 6_655 ?
C2 N2 H2 125.9(18) . . ?
C1 N2 H2 125.9(19) . . ?
C1 N2 C2 108(3) . . ?
N2 C2 C3 117(3) . . ?
H2a C2 C3 108.0(10) 6_655 . ?
H2a C2 C3 108.0(10) . . ?
H2a C2 N2 108.0(10) 6_655 . ?
H2a C2 N2 108.0(10) . . ?
H2a C2 H2a 107.2(6) 6_655 . ?
H2b C2 C3 108.0(10) . . ?
H2b C2 C3 108.0(10) 6_655 . ?
H2b C2 N2 108.0(10) 6_655 . ?
H2b C2 N2 108.0(10) . . ?
H2b C2 H2a 107.2 . . ?
H2b C2 H2a 0.0 . 6_655 ?
H2b C2 H2a 0.0 6_655 . ?
H2b C2 H2a 107.2 6_655 6_655 ?
H2b C2 H2b 107.2 6_655 . ?
N2 C1 S1 117(2) . . ?
N1 C1 S1 115(2) . . ?
N1 C1 N2 128(3) . . ?
H1a N1 C1 120.0 . . ?
H1b N1 C1 120.0 . . ?
H1b N1 H1a 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C2 N2 -0.0 . . . . ?
S1 C1 N2 C2 -0.0 . . . . ?
C3 C2 N2 C1 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C1 N1 N2 S1 1 1 1 1 0.0000 0.0010 -0.0000

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S1 N2 0.001000 0.001130 0.002583 0.001145
S1 C1 0.001000 -0.000006 0.000168 0.000424
S1 N1 0.001000 -0.000702 0.001440 -0.001646
N2 C1 0.001000 -0.000143 0.000163 -0.000158
N2 N1 0.001000 0.000275 -0.000275 -0.002277
C1 N1 0.001000 0.000097 -0.000105 -0.000076

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N1 0.0600

