# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_detasbcl_new_0m
_database_code_depnum_ccdc_archive 'CCDC 2376166'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, Cl, C4 H16 N3'
_chemical_formula_sum            'C4 H16 Cl6 N3 Sb'
_chemical_formula_weight         440.65
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1100(2)
_cell_length_b                   9.9485(2)
_cell_length_c                   9.9573(3)
_cell_angle_alpha                79.8530(10)
_cell_angle_beta                 67.7580(10)
_cell_angle_gamma                74.0380(10)
_cell_volume                     712.58(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   0.582
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0543 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.8983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11677
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                2782
_reflns_number_total             2909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+0.2175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), C00B(H00I,H00J), C00C(H00K,H00L), C00D(H00M,H00N), C00E(H00O,
 H00P)
2.b Idealised Me refined as rotating group:
 N009(H00C,H00D,H00E), N00A(H00F,H00G,H00H)
;
_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
Sb01 Sb 0.72720(2) 0.75124(2) 0.76339(2) 0.01418(4) Uani 1 1 d . . . . .
Cl02 Cl 1.06915(5) 0.61559(4) 0.79269(4) 0.01906(8) Uani 1 1 d . . . . .
Cl03 Cl 0.85829(5) 0.89198(4) 0.48561(4) 0.01875(8) Uani 1 1 d . . . . .
Cl04 Cl 0.40731(5) 0.85128(4) 0.76035(4) 0.02187(9) Uani 1 1 d . . . . .
Cl05 Cl 0.73659(6) 0.95456(4) 0.85849(4) 0.02207(9) Uani 1 1 d . . . . .
Cl06 Cl 0.58731(5) 0.64882(4) 1.01542(4) 0.01960(8) Uani 1 1 d . . . . .
Cl07 Cl 0.77470(6) 0.46668(4) 0.65077(4) 0.02291(9) Uani 1 1 d . . . . .
N008 N 0.79693(18) 0.68930(14) 0.31617(14) 0.0150(3) Uani 1 1 d . . . . .
H00A H 0.814348 0.737577 0.377407 0.018 Uiso 1 1 calc R U . . .
H00B H 0.877611 0.604438 0.309074 0.018 Uiso 1 1 calc R U . . .
N009 N 0.28085(18) 0.77942(14) 0.48353(15) 0.0195(3) Uani 1 1 d . . . . .
H00C H 0.258456 0.712929 0.444814 0.023 Uiso 1 1 calc R U . . .
H00D H 0.194320 0.860395 0.484535 0.023 Uiso 1 1 calc R U . . .
H00E H 0.277209 0.749100 0.576113 0.023 Uiso 1 1 calc R U . . .
N00A N 1.17163(19) 0.66717(15) 0.05563(15) 0.0205(3) Uani 1 1 d . . . . .
H00F H 1.141032 0.624474 -0.002346 0.025 Uiso 1 1 calc R U . . .
H00G H 1.181204 0.607483 0.134231 0.025 Uiso 1 1 calc R U . . .
H00H H 1.280696 0.690797 0.004498 0.025 Uiso 1 1 calc R U . . .
C00B C 0.6062(2) 0.66665(16) 0.38064(17) 0.0162(3) Uani 1 1 d . . . . .
H00I H 0.587742 0.615892 0.478227 0.019 Uiso 1 1 calc R U . . .
H00J H 0.589201 0.607887 0.318494 0.019 Uiso 1 1 calc R U . . .
C00C C 0.4649(2) 0.80533(17) 0.39379(18) 0.0179(3) Uani 1 1 d . . . . .
H00K H 0.494749 0.871260 0.440117 0.021 Uiso 1 1 calc R U . . .
H00L H 0.465833 0.847783 0.295876 0.021 Uiso 1 1 calc R U . . .
C00D C 0.8374(2) 0.76774(17) 0.16925(17) 0.0183(3) Uani 1 1 d . . . . .
H00M H 0.746725 0.858588 0.176409 0.022 Uiso 1 1 calc R U . . .
H00N H 0.822449 0.713524 0.101904 0.022 Uiso 1 1 calc R U . . .
C00E C 1.0282(2) 0.79548(17) 0.10532(18) 0.0206(3) Uani 1 1 d . . . . .
H00O H 1.034463 0.867172 0.021935 0.025 Uiso 1 1 calc R U . . .
H00P H 1.052312 0.833608 0.179709 0.025 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
Sb01 Cl02 2.8306(4) . ?
Sb01 Cl03 2.8230(4) . ?
Sb01 Cl04 2.5201(4) . ?
Sb01 Cl05 2.4100(4) . ?
Sb01 Cl06 2.4904(4) . ?
N008 H00A 0.9100 . ?
N008 H00B 0.9100 . ?
N008 C00B 1.4981(19) . ?
N008 C00D 1.494(2) . ?
N009 H00C 0.9100 . ?
N009 H00D 0.9100 . ?
N009 H00E 0.9100 . ?
N009 C00C 1.488(2) . ?
N00A H00F 0.9100 . ?
N00A H00G 0.9100 . ?
N00A H00H 0.9100 . ?
N00A C00E 1.482(2) . ?
C00B H00I 0.9900 . ?
C00B H00J 0.9900 . ?
C00B C00C 1.521(2) . ?
C00C H00K 0.9900 . ?
C00C H00L 0.9900 . ?
C00D H00M 0.9900 . ?
C00D H00N 0.9900 . ?
C00D C00E 1.518(2) . ?
C00E H00O 0.9900 . ?
C00E H00P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Sb01 Cl02 98.139(12) . . ?
Cl04 Sb01 Cl02 173.306(12) . . ?
Cl04 Sb01 Cl03 88.203(12) . . ?
Cl05 Sb01 Cl02 88.714(13) . . ?
Cl05 Sb01 Cl03 86.090(13) . . ?
Cl05 Sb01 Cl04 93.878(15) . . ?
Cl05 Sb01 Cl06 90.320(14) . . ?
Cl06 Sb01 Cl02 86.220(13) . . ?
Cl06 Sb01 Cl03 174.276(13) . . ?
Cl06 Sb01 Cl04 87.594(13) . . ?
H00A N008 H00B 107.7 . . ?
C00B N008 H00A 108.9 . . ?
C00B N008 H00B 108.9 . . ?
C00D N008 H00A 108.9 . . ?
C00D N008 H00B 108.9 . . ?
C00D N008 C00B 113.49(12) . . ?
H00C N009 H00D 109.5 . . ?
H00C N009 H00E 109.5 . . ?
H00D N009 H00E 109.5 . . ?
C00C N009 H00C 109.5 . . ?
C00C N009 H00D 109.5 . . ?
C00C N009 H00E 109.5 . . ?
H00F N00A H00G 109.5 . . ?
H00F N00A H00H 109.5 . . ?
H00G N00A H00H 109.5 . . ?
C00E N00A H00F 109.5 . . ?
C00E N00A H00G 109.5 . . ?
C00E N00A H00H 109.5 . . ?
N008 C00B H00I 109.4 . . ?
N008 C00B H00J 109.4 . . ?
N008 C00B C00C 111.24(13) . . ?
H00I C00B H00J 108.0 . . ?
C00C C00B H00I 109.4 . . ?
C00C C00B H00J 109.4 . . ?
N009 C00C C00B 108.99(13) . . ?
N009 C00C H00K 109.9 . . ?
N009 C00C H00L 109.9 . . ?
C00B C00C H00K 109.9 . . ?
C00B C00C H00L 109.9 . . ?
H00K C00C H00L 108.3 . . ?
N008 C00D H00M 108.8 . . ?
N008 C00D H00N 108.8 . . ?
N008 C00D C00E 113.84(13) . . ?
H00M C00D H00N 107.7 . . ?
C00E C00D H00M 108.8 . . ?
C00E C00D H00N 108.8 . . ?
N00A C00E C00D 112.38(13) . . ?
N00A C00E H00O 109.1 . . ?
N00A C00E H00P 109.1 . . ?
C00D C00E H00O 109.1 . . ?
C00D C00E H00P 109.1 . . ?
H00O C00E H00P 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
N008 C00B C00C N009 -169.15(13) . . . . ?
N008 C00D C00E N00A 73.19(18) . . . . ?
C00B N008 C00D C00E 178.04(13) . . . . ?
C00D N008 C00B C00C -58.02(17) . . . . ?

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

data_mo_dabcdsbcl_heated_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2376179'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cl4 Sb0, C4 H14 N2'
_chemical_formula_sum            'C4 H14 Cd Cl4 N2 Sb0'
_chemical_formula_weight         344.37
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3984(5)
_cell_length_b                   7.5570(4)
_cell_length_c                   7.6313(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.104(2)
_cell_angle_gamma                90
_cell_volume                     529.95(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.849
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1469
_reflns_number_total             1619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+0.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2. Shared sites
{Cd01, Sb01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cd01) = Uanis(Sb01)
4. Others
 Fixed Sof: Sb01(0.00015)
5.a Secondary CH2 refined with riding coordinates:
 C005(H00D,H00E), C006(H00F,H00G)
5.b Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd01 Cd 0.500000 0.500000 0.500000 0.01220(8) Uani 1 2 d S . P A 1
Cl02 Cl 0.46476(6) 0.73795(6) 0.23193(7) 0.01565(12) Uani 1 1 d . . . . .
Cl03 Cl 0.23135(6) 0.44761(7) 0.44146(8) 0.01697(12) Uani 1 1 d . . . . .
N004 N 0.2716(2) 0.0314(3) 0.4314(3) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.330437 0.034272 0.350797 0.023 Uiso 1 1 calc R U . . .
H00B H 0.320191 -0.018677 0.535280 0.023 Uiso 1 1 calc R U . . .
H00C H 0.244866 0.143565 0.453549 0.023 Uiso 1 1 calc R U . . .
C005 C 0.0368(2) -0.0870(3) 0.4864(3) 0.0163(4) Uani 1 1 d . . . . .
H00D H 0.092452 -0.128816 0.603849 0.020 Uiso 1 1 calc R U . . .
H00E H -0.039124 -0.176282 0.441224 0.020 Uiso 1 1 calc R U . . .
C006 C 0.1390(2) -0.0754(3) 0.3570(3) 0.0180(4) Uani 1 1 d . . . . .
H00F H 0.168682 -0.196216 0.329662 0.022 Uiso 1 1 calc R U . . .
H00G H 0.086891 -0.021068 0.243577 0.022 Uiso 1 1 calc R U . . .
Sb01 Sb 0.500000 0.500000 0.500000 0.01220(8) Uani 0.0003 2 d S . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Cl02 2.6915(5) 3_666 ?
Cd01 Cl02 2.7221(5) 2_645 ?
Cd01 Cl02 2.6915(5) . ?
Cd01 Cl02 2.7221(5) 4_576 ?
Cd01 Cl03 2.5016(5) 3_666 ?
Cd01 Cl03 2.5016(5) . ?
Cl02 Sb01 2.6915(5) . ?
Cl03 Sb01 2.5016(5) . ?
N004 H00A 0.9100 . ?
N004 H00B 0.9100 . ?
N004 H00C 0.9100 . ?
N004 C006 1.493(3) . ?
C005 C005 1.521(4) 3_556 ?
C005 H00D 0.9900 . ?
C005 H00E 0.9900 . ?
C005 C006 1.517(3) . ?
C006 H00F 0.9900 . ?
C006 H00G 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Cd01 Cl02 180.0 3_666 . ?
Cl02 Cd01 Cl02 90.240(5) . 2_645 ?
Cl02 Cd01 Cl02 89.760(5) 3_666 2_645 ?
Cl02 Cd01 Cl02 90.240(5) 3_666 4_576 ?
Cl02 Cd01 Cl02 180.000(17) 2_645 4_576 ?
Cl02 Cd01 Cl02 89.760(5) . 4_576 ?
Cl03 Cd01 Cl02 90.646(18) . . ?
Cl03 Cd01 Cl02 91.410(17) 3_666 4_576 ?
Cl03 Cd01 Cl02 91.410(18) . 2_645 ?
Cl03 Cd01 Cl02 89.354(18) 3_666 . ?
Cl03 Cd01 Cl02 88.590(17) 3_666 2_645 ?
Cl03 Cd01 Cl02 90.646(18) 3_666 3_666 ?
Cl03 Cd01 Cl02 88.590(18) . 4_576 ?
Cl03 Cd01 Cl02 89.354(18) . 3_666 ?
Cl03 Cd01 Cl03 180.0 3_666 . ?
Cd01 Cl02 Cd01 165.44(2) . 2_655 ?
H00A N004 H00B 109.5 . . ?
H00A N004 H00C 109.5 . . ?
H00B N004 H00C 109.5 . . ?
C006 N004 H00A 109.5 . . ?
C006 N004 H00B 109.5 . . ?
C006 N004 H00C 109.5 . . ?
C005 C005 H00D 108.7 3_556 . ?
C005 C005 H00E 108.7 3_556 . ?
H00D C005 H00E 107.6 . . ?
C006 C005 C005 114.0(2) . 3_556 ?
C006 C005 H00D 108.7 . . ?
C006 C005 H00E 108.7 . . ?
N004 C006 C005 112.06(19) . . ?
N004 C006 H00F 109.2 . . ?
N004 C006 H00G 109.2 . . ?
C005 C006 H00F 109.2 . . ?
C005 C006 H00G 109.2 . . ?
H00F C006 H00G 107.9 . . ?
Cl02 Sb01 Cl02 89.760(5) 3_666 2_645 ?
Cl02 Sb01 Cl02 180.0 3_666 . ?
Cl02 Sb01 Cl02 89.760(5) . 4_576 ?
Cl02 Sb01 Cl02 90.240(5) . 2_645 ?
Cl02 Sb01 Cl02 180.000(17) 2_645 4_576 ?
Cl02 Sb01 Cl02 90.240(5) 3_666 4_576 ?
Cl03 Sb01 Cl02 91.410(18) . 2_645 ?
Cl03 Sb01 Cl02 88.590(18) . 4_576 ?
Cl03 Sb01 Cl02 90.646(18) . . ?
Cl03 Sb01 Cl02 90.646(18) 3_666 3_666 ?
Cl03 Sb01 Cl02 89.354(18) . 3_666 ?
Cl03 Sb01 Cl02 89.354(18) 3_666 . ?
Cl03 Sb01 Cl02 91.410(17) 3_666 4_576 ?
Cl03 Sb01 Cl02 88.590(17) 3_666 2_645 ?
Cl03 Sb01 Cl03 180.0 3_666 . ?

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
C005 C005 C006 N004 68.9(3) 3_556 . . . ?

_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_mo_detacdcl_0ma
_database_code_depnum_ccdc_archive 'CCDC 2376168'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_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         'Cd Cl4, Cl, C4 H16 N3'
_chemical_formula_sum            'C4 H16 Cd Cl5 N3'
_chemical_formula_weight         395.85
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.1977(3)
_cell_length_b                   24.7093(9)
_cell_length_c                   7.2486(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1289.16(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15415
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1303
_reflns_number_total             1338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.137
_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)+(0.0159P)²+0.7327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0369
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2D,H2E)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cd1 Cd 1.000000 0.500000 0.500000 0.01248(7) Uani 1 2 d S . P . .
Cl1 Cl 0.70064(5) 0.48655(2) 0.70110(5) 0.01738(9) Uani 1 1 d . . . . .
Cl2 Cl 1.01202(5) 0.39693(2) 0.45084(6) 0.01802(9) Uani 1 1 d . . . . .
Cl3 Cl 0.43502(7) 0.250000 0.96550(7) 0.01918(11) Uani 1 2 d S T P . .
N1 N 0.5069(2) 0.250000 0.5454(3) 0.0144(4) Uani 1 2 d S T P . .
H1A H 0.632790 0.249999 0.533481 0.017 Uiso 1 2 calc R U P . .
H1B H 0.480468 0.250000 0.668186 0.017 Uiso 1 2 calc R U P . .
N2 N 0.4562(2) 0.40015(5) 0.48288(17) 0.0175(3) Uani 1 1 d . . . . .
H2A H 0.483648 0.401758 0.360443 0.021 Uiso 1 1 calc R U . . .
H2B H 0.511946 0.428230 0.542366 0.021 Uiso 1 1 calc R U . . .
H2C H 0.331002 0.402291 0.498466 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4328(2) 0.30077(5) 0.4628(2) 0.0158(3) Uani 1 1 d . . . . .
H1C H 0.296400 0.302505 0.479004 0.019 Uiso 1 1 calc R U . . .
H1D H 0.460797 0.301877 0.329142 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5249(2) 0.34823(6) 0.5601(2) 0.0172(3) Uani 1 1 d . . . . .
H2D H 0.497119 0.346660 0.693777 0.021 Uiso 1 1 calc R U . . .
H2E H 0.661357 0.345975 0.544393 0.021 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
Cd1 Cl1 2.6226(3) . ?
Cd1 Cl1 2.6249(3) 2_664 ?
Cd1 Cl1 2.6226(3) 5_766 ?
Cd1 Cl1 2.6249(3) 6_657 ?
Cd1 Cl2 2.5732(4) 5_766 ?
Cd1 Cl2 2.5731(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.4888(16) 7_565 ?
N1 C1 1.4889(16) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C2 1.485(2) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.521(2) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.000(15) . 5_766 ?
Cl1 Cd1 Cl1 91.307(5) 5_766 6_657 ?
Cl1 Cd1 Cl1 180.0 2_664 6_657 ?
Cl1 Cd1 Cl1 88.693(5) . 6_657 ?
Cl1 Cd1 Cl1 91.307(5) . 2_664 ?
Cl1 Cd1 Cl1 88.693(5) 5_766 2_664 ?
Cl2 Cd1 Cl1 88.310(12) 5_766 2_664 ?
Cl2 Cd1 Cl1 88.807(11) 5_766 5_766 ?
Cl2 Cd1 Cl1 88.310(12) . 6_657 ?
Cl2 Cd1 Cl1 88.807(11) . . ?
Cl2 Cd1 Cl1 91.690(12) . 2_664 ?
Cl2 Cd1 Cl1 91.194(11) . 5_766 ?
Cl2 Cd1 Cl1 91.193(11) 5_766 . ?
Cl2 Cd1 Cl1 91.690(12) 5_766 6_657 ?
Cl2 Cd1 Cl2 179.999(15) . 5_766 ?
Cd1 Cl1 Cd1 153.475(14) . 2_665 ?
H1A N1 H1B 107.5 . . ?
C1 N1 H1A 108.6 . . ?
C1 N1 H1A 108.6 7_565 . ?
C1 N1 H1B 108.6 . . ?
C1 N1 H1B 108.6 7_565 . ?
C1 N1 C1 114.83(16) 7_565 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N1 C1 H1C 110.1 . . ?
N1 C1 H1D 110.1 . . ?
N1 C1 C2 107.88(12) . . ?
H1C C1 H1D 108.4 . . ?
C2 C1 H1C 110.1 . . ?
C2 C1 H1D 110.1 . . ?
N2 C2 C1 110.26(12) . . ?
N2 C2 H2D 109.6 . . ?
N2 C2 H2E 109.6 . . ?
C1 C2 H2D 109.6 . . ?
C1 C2 H2E 109.6 . . ?
H2D C2 H2E 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 179.92(13) . . . . ?
C1 N1 C1 C2 -178.97(11) 7_565 . . . ?

_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_mo_dabcdsbcl_current_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2376171'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cd1.8 Cl8 Sb0.2, 2(C4 H14 N2), O'
_chemical_formula_sum            'C8 H28 Cd1.80 Cl8 N4 O Sb0.20'
_chemical_formula_weight         706.61
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4098(4)
_cell_length_b                   7.5645(3)
_cell_length_c                   7.6395(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.01
_cell_angle_gamma                90
_cell_volume                     531.89(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      34.151
_cell_measurement_theta_min      3.829
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8532.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         3.486
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                1041
_reflns_number_total             1092
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0079P)²+2.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Shared sites
{Cd1, Sb1}
3. Restrained distances
 N1-H1B
 0.91 with sigma of 0.001
 N1-H1C
 0.91 with sigma of 0.001
 N1-H1A
 0.91 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(Cd1) = Uanis(Sb1)
5. Others
 Fixed Sof: Cd1(0.45) Sb1(0.05) O2(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.5000 0.0000 0.5000 0.01352(13) Uani 0.9 2 d S . P A 1
Cl1 Cl 0.53439(9) 0.23893(12) 0.76645(12) 0.0169(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23219(10) 0.05237(12) 0.44094(14) 0.0201(2) Uani 1 1 d . . . . .
N1 N 0.2696(4) 0.4681(4) 0.4328(5) 0.0201(7) Uani 1 1 d D . . . .
C1 C 0.0368(4) 0.5865(5) 0.4862(6) 0.0214(8) Uani 1 1 d . . . . .
H1D H -0.0388 0.6757 0.4409 0.026 Uiso 1 1 calc R U . . .
H1E H 0.0922 0.6284 0.6035 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1385(4) 0.5746(6) 0.3581(6) 0.0243(9) Uani 1 1 d . . . . .
H2A H 0.0867 0.5204 0.2447 0.029 Uiso 1 1 calc R U . . .
H2B H 0.1686 0.6952 0.3309 0.029 Uiso 1 1 calc R U . . .
Sb1 Sb 0.5000 0.0000 0.5000 0.01352(13) Uani 0.1 2 d S . P A 2
O2 O 0.5000 0.5000 0.5000 0.069(4) Uani 0.5 2 d S . P . .
H1A H 0.322(3) 0.465(8) 0.345(3) 0.052(18) Uiso 1 1 d D . . . .
H1B H 0.314(5) 0.520(5) 0.537(3) 0.026(13) Uiso 1 1 d D . . . .
H1C H 0.253(5) 0.3526(18) 0.456(7) 0.031(14) Uiso 1 1 d 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
Cd1 Cl1 2.6909(9) 3_656 ?
Cd1 Cl1 2.7255(9) 4_565 ?
Cd1 Cl1 2.7255(9) 2_646 ?
Cd1 Cl1 2.6909(9) . ?
Cd1 Cl2 2.4976(9) . ?
Cd1 Cl2 2.4976(9) 3_656 ?
Cl1 Cd1 2.7255(9) 2_656 ?
Cl1 Sb1 2.7255(9) 2_656 ?
N1 C2 1.485(5) . ?
N1 H1A 0.9099(11) . ?
N1 H1B 0.9099(10) . ?
N1 H1C 0.9099(10) . ?
C1 C1 1.515(8) 3_566 ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.507(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.00(3) 3_656 . ?
Cl1 Cd1 Cl1 89.803(6) . 4_565 ?
Cl1 Cd1 Cl1 90.198(6) 3_656 4_565 ?
Cl1 Cd1 Cl1 180.0 2_646 4_565 ?
Cl1 Cd1 Cl1 90.197(6) . 2_646 ?
Cl1 Cd1 Cl1 89.802(6) 3_656 2_646 ?
Cl2 Cd1 Cl1 90.68(3) . 3_656 ?
Cl2 Cd1 Cl1 89.32(3) . . ?
Cl2 Cd1 Cl1 91.12(3) 3_656 2_646 ?
Cl2 Cd1 Cl1 90.68(3) 3_656 . ?
Cl2 Cd1 Cl1 89.32(3) 3_656 3_656 ?
Cl2 Cd1 Cl1 88.88(3) 3_656 4_565 ?
Cl2 Cd1 Cl1 91.12(3) . 4_565 ?
Cl2 Cd1 Cl1 88.88(3) . 2_646 ?
Cl2 Cd1 Cl2 180.0 3_656 . ?
Cd1 Cl1 Cd1 165.91(4) . 2_656 ?
C2 N1 H1A 105(3) . . ?
C2 N1 H1B 107(3) . . ?
C2 N1 H1C 116(3) . . ?
H1A N1 H1B 116(4) . . ?
H1A N1 H1C 105(5) . . ?
H1B N1 H1C 108(4) . . ?
C1 C1 H1D 108.7 3_566 . ?
C1 C1 H1E 108.7 3_566 . ?
H1D C1 H1E 107.6 . . ?
C2 C1 C1 114.2(4) . 3_566 ?
C2 C1 H1D 108.7 . . ?
C2 C1 H1E 108.7 . . ?
N1 C2 C1 111.8(3) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 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
C1 C1 C2 N1 -68.8(6) 3_566 . . . ?

_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_mo_detacdsbcl_full_0ma
_database_code_depnum_ccdc_archive 'CCDC 2376167'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cl4 Sb0, Cl, C4 H16 N3'
_chemical_formula_sum            'C4 H16 Cd Cl5 N3 Sb0'
_chemical_formula_weight         395.85
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.1960(4)
_cell_length_b                   24.6826(14)
_cell_length_c                   7.2487(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1287.49(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.8862.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27418
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1285
_reflns_number_total             1343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0132
_refine_ls_restrained_S_all      1.107
_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)+(0.0216P)²+0.5114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Shared sites
{Cd1, Sb1}
3. Uiso/Uaniso restraints and constraints
Uanis(Cd1) = Uanis(Sb1)
4. Others
 Fixed Sof: Sb1(0.00015)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2D,H2E), C1(H1C,H1D)
5.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cd1 Cd 1.000000 0.500000 0.500000 0.01330(7) Uani 1 2 d S . P A 1
Cl1 Cl 0.70096(4) 0.48647(2) 0.70137(4) 0.01806(9) Uani 1 1 d . . . . .
Cl2 Cl 0.98794(4) 0.60311(2) 0.54924(6) 0.01872(9) Uani 1 1 d . . . . .
Cl3 Cl 0.06511(7) 0.750000 0.46545(7) 0.01990(11) Uani 1 2 d S T P . .
N1 N 0.4930(2) 0.750000 0.4543(3) 0.0152(4) Uani 1 2 d S T P . .
H1A H 0.519522 0.750000 0.331551 0.018 Uiso 1 2 calc R U P . .
H1B H 0.367101 0.750000 0.466267 0.018 Uiso 1 2 calc R U P . .
N2 N 0.5436(2) 0.59976(5) 0.51709(16) 0.0180(3) Uani 1 1 d . . . . .
H2A H 0.489102 0.571638 0.456579 0.022 Uiso 1 1 calc R U . . .
H2B H 0.514816 0.597961 0.639176 0.022 Uiso 1 1 calc R U . . .
H2C H 0.669085 0.597836 0.502892 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5674(2) 0.69926(5) 0.53730(19) 0.0166(3) Uani 1 1 d . . . . .
H2D H 0.539548 0.698211 0.670994 0.020 Uiso 1 1 calc R U . . .
H2E H 0.703886 0.697538 0.520982 0.020 Uiso 1 1 calc R U . . .
C1 C 0.47490(19) 0.65165(6) 0.4399(2) 0.0178(3) Uani 1 1 d . . . . .
H1C H 0.338481 0.653923 0.455765 0.021 Uiso 1 1 calc R U . . .
H1D H 0.502608 0.653204 0.306212 0.021 Uiso 1 1 calc R U . . .
Sb1 Sb 1.000000 0.500000 0.500000 0.01330(7) Uani 0.0003 2 d S . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6216(3) . ?
Cd1 Cl1 2.6246(3) 6_657 ?
Cd1 Cl1 2.6246(3) 2_664 ?
Cd1 Cl1 2.6216(3) 5_766 ?
Cd1 Cl2 2.5713(4) 5_766 ?
Cd1 Cl2 2.5713(4) . ?
Cl1 Sb1 2.6216(3) . ?
Cl2 Sb1 2.5713(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.4890(16) 7_575 ?
N1 C2 1.4890(16) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C1 1.4826(19) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 C1 1.5241(19) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 . 5_766 ?
Cl1 Cd1 Cl1 88.672(5) 5_766 2_664 ?
Cl1 Cd1 Cl1 91.328(5) . 2_664 ?
Cl1 Cd1 Cl1 88.672(5) . 6_657 ?
Cl1 Cd1 Cl1 180.000(15) 2_664 6_657 ?
Cl1 Cd1 Cl1 91.328(5) 5_766 6_657 ?
Cl2 Cd1 Cl1 88.787(11) . 5_766 ?
Cl2 Cd1 Cl1 88.788(11) 5_766 . ?
Cl2 Cd1 Cl1 91.725(11) . 6_657 ?
Cl2 Cd1 Cl1 91.213(11) 5_766 5_766 ?
Cl2 Cd1 Cl1 91.211(11) . . ?
Cl2 Cd1 Cl1 88.275(11) . 2_664 ?
Cl2 Cd1 Cl1 91.724(11) 5_766 2_664 ?
Cl2 Cd1 Cl1 88.275(11) 5_766 6_657 ?
Cl2 Cd1 Cl2 179.999(14) . 5_766 ?
Cd1 Cl1 Cd1 153.540(14) . 2_665 ?
H1A N1 H1B 107.6 . . ?
C2 N1 H1A 108.6 7_575 . ?
C2 N1 H1A 108.6 . . ?
C2 N1 H1B 108.6 7_575 . ?
C2 N1 H1B 108.6 . . ?
C2 N1 C2 114.49(16) 7_575 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
N1 C2 H2D 110.2 . . ?
N1 C2 H2E 110.2 . . ?
N1 C2 C1 107.71(12) . . ?
H2D C2 H2E 108.5 . . ?
C1 C2 H2D 110.2 . . ?
C1 C2 H2E 110.2 . . ?
N2 C1 C2 110.22(12) . . ?
N2 C1 H1C 109.6 . . ?
N2 C1 H1D 109.6 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
Cl1 Sb1 Cl1 180.0 . 5_766 ?
Cl1 Sb1 Cl1 88.672(5) . 6_657 ?
Cl1 Sb1 Cl1 88.672(5) 5_766 2_664 ?
Cl1 Sb1 Cl1 91.328(5) 5_766 6_657 ?
Cl1 Sb1 Cl1 91.328(5) . 2_664 ?
Cl1 Sb1 Cl1 180.000(15) 2_664 6_657 ?
Cl2 Sb1 Cl1 88.788(11) 5_766 . ?
Cl2 Sb1 Cl1 88.275(11) 5_766 6_657 ?
Cl2 Sb1 Cl1 88.275(11) . 2_664 ?
Cl2 Sb1 Cl1 88.787(11) . 5_766 ?
Cl2 Sb1 Cl1 91.211(11) . . ?
Cl2 Sb1 Cl1 91.213(11) 5_766 5_766 ?
Cl2 Sb1 Cl1 91.725(11) . 6_657 ?
Cl2 Sb1 Cl1 91.724(11) 5_766 2_664 ?
Cl2 Sb1 Cl2 179.999(14) . 5_766 ?

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
N1 C2 C1 N2 -179.93(12) . . . . ?
C2 N1 C2 C1 178.91(10) 7_575 . . . ?

_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_mo_pdasbcl_0m
_database_code_depnum_ccdc_archive 'CCDC 2376170'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Cl5 N2 Sb'
_chemical_formula_weight         403.20
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   7.5550(5)
_cell_length_b                   13.3233(10)
_cell_length_c                   13.7812(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1387.18(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.471
_cell_measurement_theta_min      2.956
_shelx_estimated_absorpt_T_max   0.607
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BruKer APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2838
_reflns_number_total             2864
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0096
_refine_ls_R_factor_gt           0.0094
_refine_ls_restrained_S_all      1.116
_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)+(0.0082P)²+0.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0232
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C009(H00G,H00H), C00A(H00I,H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,
 H00P)
1.b Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N008(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb01 Sb 0.48281(2) 0.86744(2) 0.89702(2) 0.01113(4) Uani 1 1 d . . . . .
Cl02 Cl 0.55570(6) 0.73004(3) 0.75922(3) 0.01592(10) Uani 1 1 d . . . . .
Cl03 Cl 0.23525(6) 0.94234(4) 0.80029(4) 0.01879(10) Uani 1 1 d . . . . .
Cl04 Cl 0.76388(7) 0.79195(4) 1.00924(3) 0.01843(10) Uani 1 1 d . . . . .
Cl05 Cl 0.69374(7) 0.98046(4) 0.82252(4) 0.01947(11) Uani 1 1 d . . . . .
Cl06 Cl 0.43229(7) 0.98098(4) 1.04714(4) 0.02164(11) Uani 1 1 d . . . . .
N007 N 0.9874(2) 0.46722(11) 0.39352(12) 0.0181(3) Uani 1 1 d . . . . .
H00A H 1.005728 0.453336 0.329649 0.022 Uiso 1 1 calc R U . . .
H00B H 0.869065 0.470678 0.405367 0.022 Uiso 1 1 calc R U . . .
H00C H 1.036114 0.417849 0.430509 0.022 Uiso 1 1 calc R U . . .
N008 N 0.9714(2) 0.74163(13) 0.80806(11) 0.0180(3) Uani 1 1 d . . . . .
H00D H 0.851582 0.742820 0.801195 0.022 Uiso 1 1 calc R U . . .
H00E H 1.012797 0.805570 0.812857 0.022 Uiso 1 1 calc R U . . .
H00F H 1.000253 0.706904 0.862667 0.022 Uiso 1 1 calc R U . . .
C009 C 1.0000(3) 0.60597(14) 0.51298(13) 0.0153(4) Uani 1 1 d . . . . .
H00G H 1.019473 0.556003 0.565063 0.018 Uiso 1 1 calc R U . . .
H00H H 0.870951 0.617267 0.506852 0.018 Uiso 1 1 calc R U . . .
C00A C 1.0911(3) 0.70436(15) 0.53987(14) 0.0172(4) Uani 1 1 d . . . . .
H00I H 1.079563 0.752037 0.485137 0.021 Uiso 1 1 calc R U . . .
H00J H 1.218833 0.691538 0.550158 0.021 Uiso 1 1 calc R U . . .
C00B C 1.0139(3) 0.75223(14) 0.63120(13) 0.0169(4) Uani 1 1 d . . . . .
H00K H 1.063761 0.820479 0.638925 0.020 Uiso 1 1 calc R U . . .
H00L H 0.884160 0.758860 0.623476 0.020 Uiso 1 1 calc R U . . .
C00C C 1.0525(3) 0.69173(15) 0.72181(13) 0.0159(4) Uani 1 1 d . . . . .
H00M H 1.003661 0.623182 0.714651 0.019 Uiso 1 1 calc R U . . .
H00N H 1.182094 0.686127 0.731078 0.019 Uiso 1 1 calc R U . . .
C00D C 1.0719(3) 0.56579(15) 0.41828(14) 0.0187(4) Uani 1 1 d . . . . .
H00O H 1.048524 0.614706 0.365745 0.022 Uiso 1 1 calc R U . . .
H00P H 1.201677 0.556908 0.423640 0.022 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
Sb01 Cl02 2.6947(5) . ?
Sb01 Cl03 2.5041(5) . ?
Sb01 Cl04 2.8129(5) . ?
Sb01 Cl05 2.4209(5) . ?
Sb01 Cl06 2.5911(5) . ?
N007 H00A 0.9100 . ?
N007 H00B 0.9100 . ?
N007 H00C 0.9100 . ?
N007 C00D 1.500(2) . ?
N008 H00D 0.9100 . ?
N008 H00E 0.9100 . ?
N008 H00F 0.9100 . ?
N008 C00C 1.494(2) . ?
C009 H00G 0.9900 . ?
C009 H00H 0.9900 . ?
C009 C00A 1.526(3) . ?
C009 C00D 1.512(3) . ?
C00A H00I 0.9900 . ?
C00A H00J 0.9900 . ?
C00A C00B 1.527(3) . ?
C00B H00K 0.9900 . ?
C00B H00L 0.9900 . ?
C00B C00C 1.515(3) . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?
C00D H00O 0.9900 . ?
C00D H00P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Sb01 Cl04 89.444(15) . . ?
Cl03 Sb01 Cl02 92.762(16) . . ?
Cl03 Sb01 Cl04 177.409(16) . . ?
Cl03 Sb01 Cl06 94.725(17) . . ?
Cl05 Sb01 Cl02 89.378(17) . . ?
Cl05 Sb01 Cl03 91.033(18) . . ?
Cl05 Sb01 Cl04 87.631(17) . . ?
Cl05 Sb01 Cl06 94.156(18) . . ?
Cl06 Sb01 Cl02 171.657(16) . . ?
Cl06 Sb01 Cl04 83.163(16) . . ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C00D N007 H00A 109.5 . . ?
C00D N007 H00B 109.5 . . ?
C00D N007 H00C 109.5 . . ?
H00D N008 H00E 109.5 . . ?
H00D N008 H00F 109.5 . . ?
H00E N008 H00F 109.5 . . ?
C00C N008 H00D 109.5 . . ?
C00C N008 H00E 109.5 . . ?
C00C N008 H00F 109.5 . . ?
H00G C009 H00H 108.1 . . ?
C00A C009 H00G 109.5 . . ?
C00A C009 H00H 109.5 . . ?
C00D C009 H00G 109.5 . . ?
C00D C009 H00H 109.5 . . ?
C00D C009 C00A 110.57(16) . . ?
C009 C00A H00I 109.0 . . ?
C009 C00A H00J 109.0 . . ?
C009 C00A C00B 112.74(17) . . ?
H00I C00A H00J 107.8 . . ?
C00B C00A H00I 109.0 . . ?
C00B C00A H00J 109.0 . . ?
C00A C00B H00K 109.1 . . ?
C00A C00B H00L 109.1 . . ?
H00K C00B H00L 107.8 . . ?
C00C C00B C00A 112.57(16) . . ?
C00C C00B H00K 109.1 . . ?
C00C C00B H00L 109.1 . . ?
N008 C00C C00B 109.88(15) . . ?
N008 C00C H00M 109.7 . . ?
N008 C00C H00N 109.7 . . ?
C00B C00C H00M 109.7 . . ?
C00B C00C H00N 109.7 . . ?
H00M C00C H00N 108.2 . . ?
N007 C00D C009 110.69(16) . . ?
N007 C00D H00O 109.5 . . ?
N007 C00D H00P 109.5 . . ?
C009 C00D H00O 109.5 . . ?
C009 C00D H00P 109.5 . . ?
H00O C00D H00P 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C009 C00A C00B C00C 68.1(2) . . . . ?
C00A C009 C00D N007 177.92(17) . . . . ?
C00A C00B C00C N008 -179.15(17) . . . . ?
C00D C009 C00A C00B 175.80(17) . . . . ?

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

data_mo_pdacdcl_0ma
_database_code_depnum_ccdc_archive 'CCDC 2376174'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl4, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Cd Cl4 N2'
_chemical_formula_weight         358.40
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.2884(4)
_cell_length_b                   24.0679(13)
_cell_length_c                   7.4490(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1306.68(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.396
_cell_measurement_theta_min      3.386
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17999
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                719
_reflns_number_total             737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         737
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.144
_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)+(0.0427P)²+2.7279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Restrained distances
 Cd1-Cl2 \\sim Cd1-Cl3
 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.05) H1C(0.5) H1B(0.5) H1A(0.5) H3B(0.25) H3A(0.25) H2B(0.5)
 H2A(0.5) H1D(0.5) H1E(0.5) Cl3(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3B,H3A), C2(H2B,H2A), C1(H1D,H1E)
4.b Idealised Me refined as rotating group:
 N1(H1C,H1B,H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.01263(16) Uani 1 4 d DS T P . .
Cl1 Cl 0.500000 0.60532(3) 0.44675(12) 0.0253(2) Uani 1 2 d S T P A .
Cl2 Cl 0.750000 0.511(2) 0.750000 0.05(2) Uani 0.1 2 d DS T P A 1
N1 N 0.500000 0.59455(16) 0.0205(4) 0.0447(13) Uani 1 2 d S T P . .
H1C H 0.383217 0.581314 0.026573 0.067 Uiso 0.5 1 calc R U P . .
H1B H 0.545590 0.598649 0.133437 0.067 Uiso 0.5 1 calc R U P . .
H1A H 0.571194 0.570213 -0.041859 0.067 Uiso 0.5 1 calc R U P . .
C3 C 0.500000 0.750000 -0.0659(8) 0.0456(16) Uani 1 4 d S T P . .
H3B H 0.391377 0.750000 -0.145720 0.055 Uiso 0.5 2 calc R U P . .
H3A H 0.608623 0.750000 -0.145720 0.055 Uiso 0.5 2 calc R U P . .
C2 C 0.500000 0.69742(19) 0.0206(6) 0.070(3) Uani 1 2 d S T P . .
H2B H 0.608678 0.697271 0.100361 0.083 Uiso 0.5 1 calc R U P . .
H2A H 0.391322 0.697271 0.100361 0.083 Uiso 0.5 1 calc R U P . .
C1 C 0.500000 0.64597(16) -0.0666(5) 0.0516(13) Uani 1 2 d S T P . .
H1D H 0.391268 0.645974 -0.146242 0.062 Uiso 0.5 1 calc R U P . .
H1E H 0.608732 0.645974 -0.146242 0.062 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.7783(7) 0.51401(19) 0.7211(6) 0.0155(10) Uani 0.45 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.5657(8) 9_666 ?
Cd1 Cl1 2.5658(8) . ?
Cd1 Cl2 2.618(5) 9_666 ?
Cd1 Cl2 2.618(5) 14_456 ?
Cd1 Cl2 2.618(6) 6_654 ?
Cd1 Cl2 2.618(6) . ?
Cd1 Cl3 2.635(5) 9_666 ?
Cd1 Cl3 2.635(5) 12_655 ?
Cd1 Cl3 2.635(5) . ?
Cd1 Cl3 2.653(5) 15_464 ?
Cd1 Cl3 2.635(5) 4_566 ?
Cd1 Cl3 2.653(5) 7_646 ?
N1 H1C 0.9100 . ?
N1 H1C 0.910(10) 12_655 ?
N1 H1B 0.9100 . ?
N1 H1B 0.91(3) 12_655 ?
N1 H1A 0.9100 . ?
N1 H1A 0.91(4) 12_655 ?
N1 C1 1.397(5) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 C2 1.420(5) . ?
C3 C2 1.420(5) 2_665 ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 C1 1.398(6) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
Cl3 Cl3 0.596(10) 7_646 ?

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
Cl1 Cd1 Cl1 180.0 9_666 . ?
Cl1 Cd1 Cl2 90.7(12) 9_666 6_654 ?
Cl1 Cd1 Cl2 89.3(12) 9_666 . ?
Cl1 Cd1 Cl2 90.7(12) . 14_456 ?
Cl1 Cd1 Cl2 89.3(12) . 9_666 ?
Cl1 Cd1 Cl2 89.3(12) . 6_654 ?
Cl1 Cd1 Cl2 89.3(12) 9_666 14_456 ?
Cl1 Cd1 Cl2 90.7(12) 9_666 9_666 ?
Cl1 Cd1 Cl2 90.7(12) . . ?
Cl1 Cd1 Cl3 88.30(10) 9_666 9_666 ?
Cl1 Cd1 Cl3 90.26(10) 9_666 7_646 ?
Cl1 Cd1 Cl3 88.30(10) . 12_655 ?
Cl1 Cd1 Cl3 89.74(10) 9_666 15_464 ?
Cl1 Cd1 Cl3 88.29(10) . . ?
Cl1 Cd1 Cl3 91.71(10) 9_666 . ?
Cl1 Cd1 Cl3 88.30(10) 9_666 4_566 ?
Cl1 Cd1 Cl3 91.70(10) . 4_566 ?
Cl1 Cd1 Cl3 91.70(10) 9_666 12_655 ?
Cl1 Cd1 Cl3 89.74(10) . 7_646 ?
Cl1 Cd1 Cl3 90.26(10) . 15_464 ?
Cl1 Cd1 Cl3 91.70(10) . 9_666 ?
Cl2 Cd1 Cl2 88.2(2) 9_666 6_654 ?
Cl2 Cd1 Cl2 180.0 14_456 6_654 ?
Cl2 Cd1 Cl2 88.2(2) 14_456 . ?
Cl2 Cd1 Cl2 91.8(2) 6_654 . ?
Cl2 Cd1 Cl2 180.0 9_666 . ?
Cl2 Cd1 Cl2 91.8(2) 9_666 14_456 ?
Cl2 Cd1 Cl3 85.50(19) 9_666 12_655 ?
Cl2 Cd1 Cl3 98.38(16) 6_654 7_646 ?
Cl2 Cd1 Cl3 173.3(3) . 15_464 ?
Cl2 Cd1 Cl3 81.62(16) 14_456 7_646 ?
Cl2 Cd1 Cl3 98.38(16) 14_456 15_464 ?
Cl2 Cd1 Cl3 81.62(16) 6_654 15_464 ?
Cl2 Cd1 Cl3 173.3(3) 9_666 7_646 ?
Cl2 Cd1 Cl3 6.7(4) 14_456 12_655 ?
Cl2 Cd1 Cl3 85.50(19) 14_456 9_666 ?
Cl2 Cd1 Cl3 173.3(4) . 9_666 ?
Cl2 Cd1 Cl3 85.50(19) . 4_566 ?
Cl2 Cd1 Cl3 94.50(19) 9_666 4_566 ?
Cl2 Cd1 Cl3 6.7(3) . 7_646 ?
Cl2 Cd1 Cl3 94.50(19) 6_654 9_666 ?
Cl2 Cd1 Cl3 173.3(4) 6_654 12_655 ?
Cl2 Cd1 Cl3 173.3(4) 14_456 4_566 ?
Cl2 Cd1 Cl3 6.7(4) 9_666 9_666 ?
Cl2 Cd1 Cl3 94.50(19) . 12_655 ?
Cl2 Cd1 Cl3 6.7(4) 6_654 4_566 ?
Cl2 Cd1 Cl3 6.7(3) 9_666 15_464 ?
Cl3 Cd1 Cl3 79.3(2) 4_566 . ?
Cl3 Cd1 Cl3 79.3(2) 9_666 12_655 ?
Cl3 Cd1 Cl3 180.0 9_666 . ?
Cl3 Cd1 Cl3 100.7(2) 12_655 . ?
Cd1 Cl2 Cd1 169(2) . 6_655 ?
H1C N1 H1C 138.6 . 12_655 ?
H1C N1 H1B 109.5 . . ?
H1C N1 H1B 69.5 . 12_655 ?
H1C N1 H1B 109.5 12_655 12_655 ?
H1C N1 H1A 42.8 . 12_655 ?
H1C N1 H1A 109.5 . . ?
H1C N1 H1A 109.5 12_655 12_655 ?
H1B N1 H1C 69.5 . 12_655 ?
H1B N1 H1B 42.8 . 12_655 ?
H1B N1 H1A 138.6 . 12_655 ?
H1B N1 H1A 109.5 . . ?
H1B N1 H1A 109.5 12_655 12_655 ?
H1A N1 H1C 42.8 . 12_655 ?
H1A N1 H1B 138.6 . 12_655 ?
H1A N1 H1A 69.5 . 12_655 ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1C 109.5(2) . 12_655 ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1B 109.5(7) . 12_655 ?
C1 N1 H1A 109.5(9) . 12_655 ?
C1 N1 H1A 109.5 . . ?
H3B C3 H3A 106.2 . . ?
C2 C3 H3B 105.8 . . ?
C2 C3 H3B 105.8 2_665 . ?
C2 C3 H3A 105.8 2_665 . ?
C2 C3 H3A 105.8 . . ?
C2 C3 C2 126.0(5) . 2_665 ?
C3 C2 H2B 106.0 . . ?
C3 C2 H2A 106.0 . . ?
H2B C2 H2A 106.3 . . ?
C1 C2 C3 125.3(4) . . ?
C1 C2 H2B 106.0 . . ?
C1 C2 H2A 106.0 . . ?
N1 C1 C2 124.7(3) . . ?
N1 C1 H1D 106.2 . . ?
N1 C1 H1E 106.2 . . ?
C2 C1 H1D 106.2 . . ?
C2 C1 H1E 106.2 . . ?
H1D C1 H1E 106.4 . . ?
Cd1 Cl3 Cd1 160.4(2) . 6_655 ?
Cl3 Cl3 Cd1 85.3(10) 7_646 . ?

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
C3 C2 C1 N1 180.000(2) . . . . ?
C2 C3 C2 C1 180.000(3) 2_665 . . . ?

_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_mo_pdacdsbcl_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2376169'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cl4 Sb0, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Cd Cl4 N2 Sb0'
_chemical_formula_weight         358.40
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.2902(3)
_cell_length_b                   24.0668(12)
_cell_length_c                   7.4496(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1307.05(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.346
_cell_measurement_theta_min      3.386
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1037 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.7620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15463
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                715
_reflns_number_total             742
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.150
_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     43
_refine_ls_number_reflns         742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+6.0022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Shared sites
{Cd01, Sb01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cd01) = Uanis(Sb01)
4. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5) H00E(0.25) H00D(0.25) H00G(0.5)
 H00F(0.5) H00I(0.5) H00H(0.5) Sb01(0.00003) Cl1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C005(H00E,H00D), C006(H00G,H00F), C007(H00I,H00H)
5.b Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cd01 Cd 0.500000 0.500000 0.000000 0.0130(2) Uani 1 4 d S T P A 1
Cl02 Cl 0.500000 0.60538(5) 0.05311(17) 0.0253(3) Uani 1 2 d S T P . .
N004 N 0.500000 0.5946(2) 0.4803(6) 0.0463(19) Uani 1 2 d S T P . .
H00A H 0.615023 0.579903 0.483332 0.069 Uiso 0.5 1 calc R U P . .
H00B H 0.464047 0.598923 0.364224 0.069 Uiso 0.5 1 calc R U P . .
H00C H 0.420930 0.571255 0.537490 0.069 Uiso 0.5 1 calc R U P . .
C005 C 0.500000 0.750000 0.5644(12) 0.048(3) Uani 1 4 d S T P . .
H00E H 0.608567 0.750000 0.644207 0.057 Uiso 0.5 2 calc R U P . .
H00D H 0.391433 0.750000 0.644206 0.057 Uiso 0.5 2 calc R U P . .
C006 C 0.500000 0.6975(3) 0.4787(9) 0.070(4) Uani 1 2 d S T P . .
H00G H 0.391360 0.697351 0.398983 0.084 Uiso 0.5 1 calc R U P . .
H00F H 0.608640 0.697351 0.398983 0.084 Uiso 0.5 1 calc R U P . .
C007 C 0.500000 0.6460(2) 0.5661(8) 0.054(2) Uani 1 2 d S T P . .
H00I H 0.608678 0.646136 0.645833 0.065 Uiso 0.5 1 calc R U P . .
H00H H 0.391322 0.646136 0.645833 0.065 Uiso 0.5 1 calc R U P . .
Sb01 Sb 0.500000 0.500000 0.000000 0.0130(2) Uani 0.0001 4 d S T P A 2
Cl1 Cl 0.7781(3) 0.48630(6) 0.2217(3) 0.0182(5) Uani 0.5 1 d . . P . .


_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
Cd01 Cl02 2.5669(11) 9_665 ?
Cd01 Cl02 2.5669(11) . ?
Cd01 Cl1 2.650(3) 6_654 ?
Cd01 Cl1 2.650(3) 15_464 ?
Cd01 Cl1 2.636(3) . ?
Cd01 Cl1 2.636(3) 9_665 ?
Cd01 Cl1 2.650(3) 14_455 ?
Cd01 Cl1 2.636(3) 12_655 ?
Cd01 Cl1 2.636(3) 4_565 ?
Cd01 Cl1 2.650(3) 7_645 ?
Cl02 Sb01 2.5669(11) . ?
N004 H00A 0.91(3) 12_655 ?
N004 H00A 0.9100 . ?
N004 H00B 0.91(4) 12_655 ?
N004 H00B 0.9100 . ?
N004 H00C 0.9100 . ?
N004 H00C 0.91(7) 12_655 ?
N004 C007 1.394(8) . ?
C005 H00E 0.9900 . ?
C005 H00D 0.9900 . ?
C005 C006 1.415(7) . ?
C005 C006 1.415(7) 2_665 ?
C006 H00G 0.9900 . ?
C006 H00F 0.9900 . ?
C006 C007 1.400(9) . ?
C007 H00I 0.9900 . ?
C007 H00H 0.9900 . ?
Sb01 Cl1 2.636(3) 9_665 ?
Sb01 Cl1 2.650(3) 7_645 ?
Sb01 Cl1 2.650(3) 6_654 ?
Sb01 Cl1 2.636(3) 12_655 ?
Sb01 Cl1 2.650(3) 14_455 ?
Sb01 Cl1 2.636(3) 4_565 ?
Sb01 Cl1 2.636(3) . ?
Sb01 Cl1 2.650(3) 15_464 ?
Cl1 Cl1 0.588(3) 7_645 ?

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
Cl02 Cd01 Cl02 180.0 9_665 . ?
Cl02 Cd01 Cl1 91.55(4) . . ?
Cl02 Cd01 Cl1 89.86(4) 9_665 14_455 ?
Cl02 Cd01 Cl1 91.55(4) 9_665 9_665 ?
Cl02 Cd01 Cl1 89.86(4) . 15_464 ?
Cl02 Cd01 Cl1 88.45(4) . 9_665 ?
Cl02 Cd01 Cl1 90.14(4) 9_665 6_654 ?
Cl02 Cd01 Cl1 88.45(4) 9_665 12_655 ?
Cl02 Cd01 Cl1 90.14(4) 9_665 15_464 ?
Cl02 Cd01 Cl1 91.55(4) . 12_655 ?
Cl02 Cd01 Cl1 90.14(4) . 7_645 ?
Cl02 Cd01 Cl1 91.55(4) 9_665 4_565 ?
Cl02 Cd01 Cl1 90.14(4) . 14_455 ?
Cl02 Cd01 Cl1 88.45(4) . 4_565 ?
Cl02 Cd01 Cl1 89.86(4) . 6_654 ?
Cl02 Cd01 Cl1 88.45(4) 9_665 . ?
Cl02 Cd01 Cl1 89.86(4) 9_665 7_645 ?
Cl1 Cd01 Cl1 12.77(6) 9_665 15_464 ?
Cl1 Cd01 Cl1 87.922(16) . 14_455 ?
Cl1 Cd01 Cl1 75.23(6) 15_464 6_654 ?
Cl1 Cd01 Cl1 92.079(16) 12_655 15_464 ?
Cl1 Cd01 Cl1 87.921(16) 9_665 6_654 ?
Cl1 Cd01 Cl1 87.921(16) 4_565 15_464 ?
Cl1 Cd01 Cl1 12.77(6) 12_655 14_455 ?
Cl1 Cd01 Cl1 167.23(6) . 15_464 ?
Cl1 Cd01 Cl1 79.43(6) 4_565 . ?
Cl1 Cd01 Cl1 180.00(7) 14_455 6_654 ?
Cl1 Cd01 Cl1 12.77(6) 4_565 6_654 ?
Cl1 Cd01 Cl1 100.56(6) 9_665 4_565 ?
Cl1 Cd01 Cl1 79.44(6) 9_665 12_655 ?
Cl1 Cd01 Cl1 167.23(6) 9_665 7_645 ?
Cl1 Cd01 Cl1 167.23(6) 4_565 14_455 ?
Cl1 Cd01 Cl1 87.921(16) 12_655 7_645 ?
Cl1 Cd01 Cl1 104.77(6) 15_464 14_455 ?
Cl1 Cd01 Cl1 92.079(16) 4_565 7_645 ?
Cl1 Cd01 Cl1 180.00(7) 12_655 4_565 ?
Cl1 Cd01 Cl1 12.77(6) . 7_645 ?
Cl1 Cd01 Cl1 167.23(6) 12_655 6_654 ?
Cl1 Cd01 Cl1 180.00(7) 15_464 7_645 ?
Cl1 Cd01 Cl1 92.078(16) . 6_654 ?
Cl1 Cd01 Cl1 180.0 9_665 . ?
Cl1 Cd01 Cl1 104.77(6) 7_645 6_654 ?
Cl1 Cd01 Cl1 100.57(6) 12_655 . ?
Cl1 Cd01 Cl1 92.079(16) 9_665 14_455 ?
Cl1 Cd01 Cl1 75.23(6) 7_645 14_455 ?
H00A N004 H00A 134.3 . 12_655 ?
H00A N004 H00B 109.5 12_655 12_655 ?
H00A N004 H00B 78.6 . 12_655 ?
H00A N004 H00B 109.5 . . ?
H00A N004 H00C 33.5 . 12_655 ?
H00A N004 H00C 109.5 . . ?
H00A N004 H00C 109.5 12_655 12_655 ?
H00B N004 H00A 78.6 . 12_655 ?
H00B N004 H00B 33.5 . 12_655 ?
H00B N004 H00C 109.5 . . ?
H00B N004 H00C 109.5 12_655 12_655 ?
H00B N004 H00C 134.3 . 12_655 ?
H00C N004 H00A 33.5 . 12_655 ?
H00C N004 H00B 134.3 . 12_655 ?
H00C N004 H00C 78.6 . 12_655 ?
C007 N004 H00A 109.5(6) . 12_655 ?
C007 N004 H00A 109.5 . . ?
C007 N004 H00B 109.5 . . ?
C007 N004 H00B 109.5(10) . 12_655 ?
C007 N004 H00C 109.5 . . ?
C007 N004 H00C 109.5(16) . 12_655 ?
H00E C005 H00D 106.2 . . ?
C006 C005 H00E 105.7 . . ?
C006 C005 H00E 105.7 2_665 . ?
C006 C005 H00D 105.7 2_665 . ?
C006 C005 H00D 105.7 . . ?
C006 C005 C006 126.4(8) . 2_665 ?
C005 C006 H00G 106.0 . . ?
C005 C006 H00F 106.0 . . ?
H00G C006 H00F 106.3 . . ?
C007 C006 C005 125.5(6) . . ?
C007 C006 H00G 106.0 . . ?
C007 C006 H00F 106.0 . . ?
N004 C007 C006 125.0(5) . . ?
N004 C007 H00I 106.1 . . ?
N004 C007 H00H 106.1 . . ?
C006 C007 H00I 106.1 . . ?
C006 C007 H00H 106.1 . . ?
H00I C007 H00H 106.3 . . ?
Cl02 Sb01 Cl02 180.0 9_665 . ?
Cl02 Sb01 Cl1 90.14(4) 9_665 6_654 ?
Cl02 Sb01 Cl1 89.86(4) . 15_464 ?
Cl02 Sb01 Cl1 90.14(4) . 14_455 ?
Cl02 Sb01 Cl1 88.45(4) . 9_665 ?
Cl02 Sb01 Cl1 90.14(4) . 7_645 ?
Cl02 Sb01 Cl1 88.45(4) 9_665 12_655 ?
Cl02 Sb01 Cl1 91.55(4) . . ?
Cl02 Sb01 Cl1 91.55(4) . 12_655 ?
Cl02 Sb01 Cl1 89.86(4) 9_665 7_645 ?
Cl02 Sb01 Cl1 91.55(4) 9_665 4_565 ?
Cl02 Sb01 Cl1 89.86(4) 9_665 14_455 ?
Cl02 Sb01 Cl1 88.45(4) . 4_565 ?
Cl02 Sb01 Cl1 88.45(4) 9_665 . ?
Cl02 Sb01 Cl1 89.86(4) . 6_654 ?
Cl02 Sb01 Cl1 91.55(4) 9_665 9_665 ?
Cl02 Sb01 Cl1 90.14(4) 9_665 15_464 ?
Cl1 Sb01 Cl1 12.77(6) 9_665 15_464 ?
Cl1 Sb01 Cl1 104.77(6) 15_464 14_455 ?
Cl1 Sb01 Cl1 75.23(6) 15_464 6_654 ?
Cl1 Sb01 Cl1 87.921(16) 4_565 15_464 ?
Cl1 Sb01 Cl1 87.921(16) 9_665 6_654 ?
Cl1 Sb01 Cl1 167.23(6) . 15_464 ?
Cl1 Sb01 Cl1 167.23(6) 4_565 14_455 ?
Cl1 Sb01 Cl1 79.44(6) 9_665 12_655 ?
Cl1 Sb01 Cl1 79.43(6) 4_565 . ?
Cl1 Sb01 Cl1 100.56(6) 9_665 4_565 ?
Cl1 Sb01 Cl1 12.77(6) 4_565 6_654 ?
Cl1 Sb01 Cl1 167.23(6) 9_665 7_645 ?
Cl1 Sb01 Cl1 180.00(7) 12_655 4_565 ?
Cl1 Sb01 Cl1 87.921(16) 12_655 7_645 ?
Cl1 Sb01 Cl1 87.922(16) . 14_455 ?
Cl1 Sb01 Cl1 92.079(16) 4_565 7_645 ?
Cl1 Sb01 Cl1 75.23(6) 7_645 14_455 ?
Cl1 Sb01 Cl1 12.77(6) . 7_645 ?
Cl1 Sb01 Cl1 180.00(7) 14_455 6_654 ?
Cl1 Sb01 Cl1 180.00(7) 15_464 7_645 ?
Cl1 Sb01 Cl1 167.23(6) 12_655 6_654 ?
Cl1 Sb01 Cl1 180.0 9_665 . ?
Cl1 Sb01 Cl1 92.078(16) . 6_654 ?
Cl1 Sb01 Cl1 100.57(6) 12_655 . ?
Cl1 Sb01 Cl1 104.77(6) 7_645 6_654 ?
Cl1 Sb01 Cl1 92.079(16) 9_665 14_455 ?
Cl1 Sb01 Cl1 12.77(6) 12_655 14_455 ?
Cl1 Sb01 Cl1 92.079(16) 12_655 15_464 ?
Cd01 Cl1 Cd01 160.76(6) . 6_655 ?
Cl1 Cl1 Cd01 82.3(5) 7_645 6_655 ?
Cl1 Cl1 Cd01 85.0(5) 7_645 . ?
Cl1 Cl1 Sb01 85.0(5) 7_645 . ?

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
C005 C006 C007 N004 180.000(4) . . . . ?
C006 C005 C006 C007 180.000(5) 2_665 . . . ?

_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_mo_dabsbcl_new_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2376172'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Sb, 2(Cl), C4 H14 N2'
_chemical_formula_sum            'C4 H14 Cl5 N2 Sb'
_chemical_formula_weight         389.17
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8536(3)
_cell_length_b                   10.2879(3)
_cell_length_c                   12.9598(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.6150(10)
_cell_angle_gamma                90
_cell_volume                     1258.92(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.399
_cell_measurement_theta_min      2.571
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      100.00
_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       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2457
_reflns_number_total             2586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0123
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+0.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2D,H2E), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Sb1 Sb 0.68653(2) 0.41661(2) 1.06760(2) 0.01164(4) Uani 1 1 d . . . . .
Cl1 Cl 0.54878(4) 0.23706(3) 0.96629(3) 0.01775(8) Uani 1 1 d . . . . .
Cl2 Cl 0.89104(4) 0.35394(4) 1.01694(3) 0.01945(8) Uani 1 1 d . . . . .
Cl3 Cl 0.75793(4) 0.28622(3) 1.22967(3) 0.01990(8) Uani 1 1 d . . . . .
Cl4 Cl 0.60432(4) 0.55105(3) 0.85390(3) 0.01494(7) Uani 1 1 d . . . . .
Cl5 Cl 0.85532(4) 0.62879(3) 1.19381(3) 0.01626(8) Uani 1 1 d . . . . .
N1 N 0.12942(15) 0.45514(15) 0.24133(11) 0.0178(3) Uani 1 1 d . . . . .
H1A H 0.090(2) 0.382(2) 0.2263(16) 0.027 Uiso 1 1 d . U . . .
H1B H 0.183(2) 0.4697(19) 0.1980(16) 0.027 Uiso 1 1 d . U . . .
H1C H 0.067(2) 0.519(2) 0.2297(16) 0.027 Uiso 1 1 d . U . . .
N2 N 0.39758(14) 0.35449(12) 0.69983(10) 0.0161(3) Uani 1 1 d . . . . .
H2A H 0.476582 0.395739 0.740348 0.024 Uiso 1 1 calc R U . . .
H2B H 0.421853 0.275351 0.679207 0.024 Uiso 1 1 calc R U . . .
H2C H 0.335469 0.343855 0.739354 0.024 Uiso 1 1 calc R U . . .
C1 C 0.21819(16) 0.45253(15) 0.35586(12) 0.0152(3) Uani 1 1 d . . . . .
H1D H 0.272982 0.534307 0.373057 0.018 Uiso 1 1 calc R U . . .
H1E H 0.286086 0.379369 0.366751 0.018 Uiso 1 1 calc R U . . .
C2 C 0.12461(17) 0.43692(15) 0.43095(13) 0.0179(3) Uani 1 1 d . . . . .
H2D H 0.096303 0.523928 0.450075 0.021 Uiso 1 1 calc R U . . .
H2E H 0.037479 0.389192 0.392775 0.021 Uiso 1 1 calc R U . . .
C3 C 0.20008(16) 0.36394(15) 0.53363(12) 0.0162(3) Uani 1 1 d . . . . .
H3A H 0.132950 0.350444 0.576736 0.019 Uiso 1 1 calc R U . . .
H3B H 0.228835 0.277297 0.514076 0.019 Uiso 1 1 calc R U . . .
C4 C 0.32993(17) 0.43420(14) 0.60223(12) 0.0156(3) Uani 1 1 d . . . . .
H4A H 0.398098 0.448368 0.560106 0.019 Uiso 1 1 calc R U . . .
H4B H 0.302304 0.520067 0.624218 0.019 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
Sb1 Cl1 2.4412(4) . ?
Sb1 Cl2 2.3800(4) . ?
Sb1 Cl3 2.4210(4) . ?
N1 H1A 0.85(2) . ?
N1 H1B 0.89(2) . ?
N1 H1C 0.89(2) . ?
N1 C1 1.4921(19) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C4 1.4948(19) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.528(2) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 C3 1.524(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sb1 Cl1 91.780(13) . . ?
Cl2 Sb1 Cl3 91.735(14) . . ?
Cl3 Sb1 Cl1 91.504(13) . . ?
H1A N1 H1B 109.0(18) . . ?
H1A N1 H1C 112(2) . . ?
H1B N1 H1C 106.0(18) . . ?
C1 N1 H1A 108.2(14) . . ?
C1 N1 H1B 110.3(13) . . ?
C1 N1 H1C 111.3(13) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 H1E 109.6 . . ?
N1 C1 C2 110.27(12) . . ?
H1D C1 H1E 108.1 . . ?
C2 C1 H1D 109.6 . . ?
C2 C1 H1E 109.6 . . ?
C1 C2 H2D 109.2 . . ?
C1 C2 H2E 109.2 . . ?
H2D C2 H2E 107.9 . . ?
C3 C2 C1 112.04(12) . . ?
C3 C2 H2D 109.2 . . ?
C3 C2 H2E 109.2 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.35(12) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N2 C4 C3 109.38(12) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 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
N1 C1 C2 C3 149.41(13) . . . . ?
C1 C2 C3 C4 62.94(17) . . . . ?
C2 C3 C4 N2 -179.17(12) . . . . ?

_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_mo_DABCdCl_new_0ma
_database_code_depnum_ccdc_archive 'CCDC 2376173'
loop_
_audit_author_name
_audit_author_address
'Deep Kumar Das'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'Cd2 Cl8, 2(C4 H14 N2), O'
_chemical_formula_sum            'C8 H28 Cd2 Cl8 N4 O'
_chemical_formula_weight         704.781
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 0.215599998832
'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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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 0.0030380000826
'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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 -11.5290002823
'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'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.4203(6)
_cell_length_b                   7.5615(4)
_cell_length_c                   7.6317(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.956(2)
_cell_angle_gamma                90
_cell_volume                     531.83(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0
_cell_measurement_reflns_used    9925
_cell_measurement_theta_max      26.382
_cell_measurement_theta_min      2.210
_exptl_absorpt_coefficient_mu    3.010
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1517 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.8193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             343.654
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.9875
_diffrn_reflns_Laue_measured_fraction_max 0.9890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8524
_diffrn_reflns_point_group_measured_fraction_full 0.9875
_diffrn_reflns_point_group_measured_fraction_max 0.9890
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9875
_diffrn_measured_fraction_theta_max 0.9890
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1058
_reflns_number_total             1082
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6914
_refine_diff_density_min         -1.0978
_refine_diff_density_rms         0.2220
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             9.2159
_refine_ls_goodness_of_fit_ref   1.0073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1082
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.0059
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+1.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0882
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N1-H1b
 0.8 with sigma of 0.001
 N1-H1c
 0.8 with sigma of 0.001
 N1-H1a
 0.8 with sigma of 0.001
3. Others
 Fixed Sof: O1(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1d,H1e), C2(H2a,H2b)
;
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
Cd1 Cd 0.5 0.5 0.0 0.01235(18) Uani 1.000000 2 S T P
Cl1 Cl 0.53493(10) 0.26130(10) 0.26695(10) 0.0165(2) Uani 1.000000 1 . . .
Cl2 Cl 0.23230(8) 0.44752(12) -0.05914(11) 0.0188(2) Uani 1.000000 1 . . .
N1 N 0.7315(4) 0.5311(4) 0.5670(5) 0.0193(7) Uani 1.000000 1 D . .
C1 C 0.8606(4) 0.4261(5) 0.6419(5) 0.0225(7) Uani 1.000000 1 . . .
H1d H 0.9118(4) 0.4808(5) 0.7553(5) 0.0270(9) Uiso 1.000000 1 R . .
H1e H 0.8303(4) 0.3056(5) 0.6695(5) 0.0270(9) Uiso 1.000000 1 R . .
C2 C 0.9633(4) 0.4133(4) 0.5138(5) 0.0196(7) Uani 1.000000 1 . . .
H2a H 0.9085(4) 0.3709(4) 0.3964(5) 0.0235(8) Uiso 1.000000 1 R . .
H2b H 1.0389(4) 0.3243(4) 0.5600(5) 0.0235(8) Uiso 1.000000 1 R . .
O1 O 0.5 0.5 0.5 0.056(4) Uani 0.500000 2 S T P
H1a H 0.752(4) 0.630(2) 0.542(5) 0.016(10) Uiso 1.000000 1 D . .
H1b H 0.694(5) 0.485(5) 0.474(3) 0.017(13) Uiso 1.000000 1 D . .
H1c H 0.696(6) 0.541(7) 0.653(5) 0.038(15) Uiso 1.000000 1 D . .


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
Cd1 Cl1 2.6905(7) 3_665 ?
Cd1 Cl1 2.7236(7) 4_565 ?
Cd1 Cl1 2.6905(7) . ?
Cd1 Cl1 2.7236(7) 2_655 ?
Cd1 Cl2 2.4999(8) . ?
Cd1 Cl2 2.4999(8) 3_665 ?
N1 C1 1.466(5) . ?
N1 H1a 0.7999(10) . ?
N1 H1b 0.7999(10) . ?
N1 H1c 0.7999(10) . ?
C1 H1d 0.9900 . ?
C1 H1e 0.9900 . ?
C1 C2 1.514(5) . ?
C2 C2 1.517(7) 3_766 ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 . 3_665 ?
Cl1 Cd1 Cl1 90.261(7) 4_565 3_665 ?
Cl1 Cd1 Cl1 90.261(7) . 2_655 ?
Cl1 Cd1 Cl1 180.0 4_565 2_655 ?
Cl2 Cd1 Cl1 89.47(3) . . ?
Cl2 Cd1 Cl1 88.81(3) 3_665 4_565 ?
Cl2 Cd1 Cl1 90.53(3) . 3_665 ?
Cl2 Cd1 Cl1 91.19(3) . 4_565 ?
Cl2 Cd1 Cl1 88.81(3) . 2_655 ?
Cl2 Cd1 Cl1 89.47(3) 3_665 3_665 ?
Cl2 Cd1 Cl1 90.53(3) 3_665 . ?
Cl2 Cd1 Cl1 91.19(3) 3_665 2_655 ?
Cl2 Cd1 Cl2 180.0 . 3_665 ?
H1a N1 C1 112(3) . . ?
H1b N1 C1 107(4) . . ?
H1b N1 H1a 106(4) . . ?
H1c N1 C1 100(4) . . ?
H1c N1 H1a 105(5) . . ?
H1c N1 H1b 126(6) . . ?
H1d C1 N1 109.2(2) . . ?
H1e C1 N1 109.2(2) . . ?
H1e C1 H1d 107.9 . . ?
C2 C1 N1 111.9(3) . . ?
C2 C1 H1d 109.24(19) . . ?
C2 C1 H1e 109.2(2) . . ?
C2 C2 C1 113.9(4) 3_766 . ?
H2a C2 C1 108.77(19) . . ?
H2b C2 C1 108.77(19) . . ?
H2b C2 H2a 107.7 . . ?

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
N1 C1 C2 C2 68.7(4) . . . 3_766 ?
C1 C2 C2 C1 -180.0(4) . . 3_766 3_766 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N1 H1a 1 0.8000 0.0010 0.0001
N1 H1b 1 0.8000 0.0010 0.0001
N1 H1c 1 0.8000 0.0010 0.0001

