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

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

data_Cs2NaMoCl6
_database_code_depnum_ccdc_archive 'CCDC 2234517'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl12 Cs4 Mo2 Na2'
_chemical_formula_weight         1194.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

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

_cell_length_a                   10.41290(10)
_cell_length_b                   10.41290(10)
_cell_length_c                   10.41290(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1129.05(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3692
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.515
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   0.6628
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.908
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            210
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_av_R_equivalents  0.0057
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.389
_diffrn_reflns_theta_max         33.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             143
_reflns_number_gt                134
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+1.5604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00090(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         143
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0382
_refine_ls_wR_factor_gt          0.0371
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs01 Cs 0.750000 0.750000 0.750000 0.02761(17) Uani 1 24 d S T P . .
Mo1 Mo 0.500000 0.500000 0.500000 0.01412(18) Uani 1 48 d S T P . .
Cl1 Cl 0.73504(8) 0.500000 0.500000 0.0274(2) Uani 1 8 d S T P . .
Na1 Na 1.000000 0.500000 0.500000 0.0234(7) Uani 1 48 d S T 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
Cs01 Cl1 3.68481(5) 9 ?
Cs01 Cl1 3.68481(5) 5 ?
Cs01 Cl1 3.68481(5) . ?
Cs01 Cl1 3.68481(6) 81 ?
Cs01 Cl1 3.68481(6) 53 ?
Cs01 Cl1 3.68481(6) 25 ?
Cs01 Cl1 3.68481(5) 153_666 ?
Cs01 Cl1 3.68481(5) 129_666 ?
Cs01 Cl1 3.68481(5) 173_666 ?
Cs01 Cl1 3.68481(5) 125_666 ?
Cs01 Cl1 3.68481(5) 169_666 ?
Cs01 Cl1 3.68481(5) 145_666 ?
Mo1 Cl1 2.4474(8) 105_666 ?
Mo1 Cl1 2.4474(8) 9 ?
Mo1 Cl1 2.4474(8) . ?
Mo1 Cl1 2.4474(8) 101_666 ?
Mo1 Cl1 2.4474(8) 5 ?
Mo1 Cl1 2.4474(8) 97_666 ?
Cl1 Na1 2.7590(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cs01 Cl1 56.02(2) 9 5 ?
Cl1 Cs01 Cl1 56.02(2) 9 . ?
Cl1 Cs01 Cl1 56.02(2) 5 . ?
Cl1 Cs01 Cl1 175.15(3) 9 81 ?
Cl1 Cs01 Cl1 119.941(1) 5 81 ?
Cl1 Cs01 Cl1 119.941(1) . 81 ?
Cl1 Cs01 Cl1 119.941(1) 9 53 ?
Cl1 Cs01 Cl1 175.15(3) 5 53 ?
Cl1 Cs01 Cl1 119.941(1) . 53 ?
Cl1 Cs01 Cl1 63.94(2) 81 53 ?
Cl1 Cs01 Cl1 119.941(1) 9 25 ?
Cl1 Cs01 Cl1 119.941(1) 5 25 ?
Cl1 Cs01 Cl1 175.15(3) . 25 ?
Cl1 Cs01 Cl1 63.94(2) 81 25 ?
Cl1 Cs01 Cl1 63.94(2) 53 25 ?
Cl1 Cs01 Cl1 90.102(1) 9 153_666 ?
Cl1 Cs01 Cl1 119.941(1) 5 153_666 ?
Cl1 Cs01 Cl1 63.94(2) . 153_666 ?
Cl1 Cs01 Cl1 90.102(1) 81 153_666 ?
Cl1 Cs01 Cl1 56.02(2) 53 153_666 ?
Cl1 Cs01 Cl1 119.941(1) 25 153_666 ?
Cl1 Cs01 Cl1 90.102(1) 9 129_666 ?
Cl1 Cs01 Cl1 63.94(2) 5 129_666 ?
Cl1 Cs01 Cl1 119.941(1) . 129_666 ?
Cl1 Cs01 Cl1 90.102(1) 81 129_666 ?
Cl1 Cs01 Cl1 119.941(1) 53 129_666 ?
Cl1 Cs01 Cl1 56.02(2) 25 129_666 ?
Cl1 Cs01 Cl1 175.15(3) 153_666 129_666 ?
Cl1 Cs01 Cl1 119.941(1) 9 173_666 ?
Cl1 Cs01 Cl1 90.102(1) 5 173_666 ?
Cl1 Cs01 Cl1 63.94(2) . 173_666 ?
Cl1 Cs01 Cl1 56.02(2) 81 173_666 ?
Cl1 Cs01 Cl1 90.102(1) 53 173_666 ?
Cl1 Cs01 Cl1 119.941(1) 25 173_666 ?
Cl1 Cs01 Cl1 63.94(2) 153_666 173_666 ?
Cl1 Cs01 Cl1 119.941(1) 129_666 173_666 ?
Cl1 Cs01 Cl1 63.94(2) 9 125_666 ?
Cl1 Cs01 Cl1 90.102(1) 5 125_666 ?
Cl1 Cs01 Cl1 119.941(1) . 125_666 ?
Cl1 Cs01 Cl1 119.941(1) 81 125_666 ?
Cl1 Cs01 Cl1 90.102(1) 53 125_666 ?
Cl1 Cs01 Cl1 56.02(2) 25 125_666 ?
Cl1 Cs01 Cl1 119.941(1) 153_666 125_666 ?
Cl1 Cs01 Cl1 56.02(2) 129_666 125_666 ?
Cl1 Cs01 Cl1 175.15(3) 173_666 125_666 ?
Cl1 Cs01 Cl1 119.941(1) 9 169_666 ?
Cl1 Cs01 Cl1 63.94(2) 5 169_666 ?
Cl1 Cs01 Cl1 90.102(1) . 169_666 ?
Cl1 Cs01 Cl1 56.02(2) 81 169_666 ?
Cl1 Cs01 Cl1 119.941(1) 53 169_666 ?
Cl1 Cs01 Cl1 90.102(1) 25 169_666 ?
Cl1 Cs01 Cl1 119.941(1) 153_666 169_666 ?
Cl1 Cs01 Cl1 63.94(2) 129_666 169_666 ?
Cl1 Cs01 Cl1 56.02(2) 173_666 169_666 ?
Cl1 Cs01 Cl1 119.941(1) 125_666 169_666 ?
Cl1 Cs01 Cl1 63.94(2) 9 145_666 ?
Cl1 Cs01 Cl1 119.941(1) 5 145_666 ?
Cl1 Cs01 Cl1 90.102(1) . 145_666 ?
Cl1 Cs01 Cl1 119.941(1) 81 145_666 ?
Cl1 Cs01 Cl1 56.02(2) 53 145_666 ?
Cl1 Cs01 Cl1 90.102(1) 25 145_666 ?
Cl1 Cs01 Cl1 56.02(2) 153_666 145_666 ?
Cl1 Cs01 Cl1 119.941(1) 129_666 145_666 ?
Cl1 Cs01 Cl1 119.941(1) 173_666 145_666 ?
Cl1 Cs01 Cl1 63.94(2) 125_666 145_666 ?
Cl1 Cs01 Cl1 175.15(3) 169_666 145_666 ?
Cl1 Mo1 Cl1 180.0 105_666 9 ?
Cl1 Mo1 Cl1 90.0 105_666 . ?
Cl1 Mo1 Cl1 90.0 9 . ?
Cl1 Mo1 Cl1 90.0 105_666 101_666 ?
Cl1 Mo1 Cl1 90.0 9 101_666 ?
Cl1 Mo1 Cl1 90.0 . 101_666 ?
Cl1 Mo1 Cl1 90.0 105_666 5 ?
Cl1 Mo1 Cl1 90.0 9 5 ?
Cl1 Mo1 Cl1 90.0 . 5 ?
Cl1 Mo1 Cl1 180.0 101_666 5 ?
Cl1 Mo1 Cl1 90.0 105_666 97_666 ?
Cl1 Mo1 Cl1 90.0 9 97_666 ?
Cl1 Mo1 Cl1 180.0 . 97_666 ?
Cl1 Mo1 Cl1 90.0 101_666 97_666 ?
Cl1 Mo1 Cl1 90.0 5 97_666 ?
Cl1 Mo1 Cs01 125.3 105_666 . ?
Cl1 Mo1 Cs01 54.7 9 . ?
Cl1 Mo1 Cs01 54.7 . . ?
Cl1 Mo1 Cs01 125.3 101_666 . ?
Cl1 Mo1 Cs01 54.7 5 . ?
Cl1 Mo1 Cs01 125.3 97_666 . ?
Cl1 Mo1 Cs01 54.7 105_666 97_666 ?
Cl1 Mo1 Cs01 125.3 9 97_666 ?
Cl1 Mo1 Cs01 125.3 . 97_666 ?
Cl1 Mo1 Cs01 54.7 101_666 97_666 ?
Cl1 Mo1 Cs01 125.3 5 97_666 ?
Cl1 Mo1 Cs01 54.7 97_666 97_666 ?
Cs01 Mo1 Cs01 180.0 . 97_666 ?
Cl1 Mo1 Cs01 125.3 105_666 121_666 ?
Cl1 Mo1 Cs01 54.7 9 121_666 ?
Cl1 Mo1 Cs01 125.3 . 121_666 ?
Cl1 Mo1 Cs01 125.3 101_666 121_666 ?
Cl1 Mo1 Cs01 54.7 5 121_666 ?
Cl1 Mo1 Cs01 54.7 97_666 121_666 ?
Cs01 Mo1 Cs01 70.5 . 121_666 ?
Cs01 Mo1 Cs01 109.5 97_666 121_666 ?
Cl1 Mo1 Cs01 54.7 105_666 169_666 ?
Cl1 Mo1 Cs01 125.3 9 169_666 ?
Cl1 Mo1 Cs01 54.7 . 169_666 ?
Cl1 Mo1 Cs01 125.3 101_666 169_666 ?
Cl1 Mo1 Cs01 54.7 5 169_666 ?
Cl1 Mo1 Cs01 125.3 97_666 169_666 ?
Cs01 Mo1 Cs01 70.5 . 169_666 ?
Cs01 Mo1 Cs01 109.5 97_666 169_666 ?
Cs01 Mo1 Cs01 109.5 121_666 169_666 ?
Cl1 Mo1 Cs01 125.3 105_666 145_666 ?
Cl1 Mo1 Cs01 54.7 9 145_666 ?
Cl1 Mo1 Cs01 54.7 . 145_666 ?
Cl1 Mo1 Cs01 54.7 101_666 145_666 ?
Cl1 Mo1 Cs01 125.3 5 145_666 ?
Cl1 Mo1 Cs01 125.3 97_666 145_666 ?
Cs01 Mo1 Cs01 70.5 . 145_666 ?
Cs01 Mo1 Cs01 109.5 97_666 145_666 ?
Cs01 Mo1 Cs01 109.5 121_666 145_666 ?
Cs01 Mo1 Cs01 109.5 169_666 145_666 ?
Cl1 Mo1 Cs01 125.3 105_666 73_445 ?
Cl1 Mo1 Cs01 54.7 9 73_445 ?
Cl1 Mo1 Cs01 125.3 . 73_445 ?
Cl1 Mo1 Cs01 54.7 101_666 73_445 ?
Cl1 Mo1 Cs01 125.3 5 73_445 ?
Cl1 Mo1 Cs01 54.7 97_666 73_445 ?
Cs01 Mo1 Cs01 109.5 . 73_445 ?
Cs01 Mo1 Cs01 70.529(1) 97_666 73_445 ?
Cs01 Mo1 Cs01 70.5 121_666 73_445 ?
Cs01 Mo1 Cs01 180.0 169_666 73_445 ?
Cs01 Mo1 Cs01 70.5 145_666 73_445 ?
Mo1 Cl1 Na1 180.0 . . ?
Mo1 Cl1 Cs01 92.423(13) . . ?
Na1 Cl1 Cs01 87.577(13) . . ?
Mo1 Cl1 Cs01 92.423(13) . 25_544 ?
Na1 Cl1 Cs01 87.577(13) . 25_544 ?
Cs01 Cl1 Cs01 175.15(3) . 25_544 ?
Mo1 Cl1 Cs01 92.423(13) . 169_666 ?
Na1 Cl1 Cs01 87.577(13) . 169_666 ?
Cs01 Cl1 Cs01 89.898(1) . 169_666 ?
Cs01 Cl1 Cs01 89.898(1) 25_544 169_666 ?
Mo1 Cl1 Cs01 92.423(13) . 145_666 ?
Na1 Cl1 Cs01 87.577(13) . 145_666 ?
Cs01 Cl1 Cs01 89.898(1) . 145_666 ?
Cs01 Cl1 Cs01 89.898(1) 25_544 145_666 ?
Cs01 Cl1 Cs01 175.15(3) 169_666 145_666 ?
Cl1 Na1 Cl1 180.0 153_666 57_554 ?
Cl1 Na1 Cl1 90.0 153_666 . ?
Cl1 Na1 Cl1 90.0 57_554 . ?
Cl1 Na1 Cl1 90.0 153_666 173_666 ?
Cl1 Na1 Cl1 90.0 57_554 173_666 ?
Cl1 Na1 Cl1 90.0 . 173_666 ?
Cl1 Na1 Cl1 90.0 153_666 77_545 ?
Cl1 Na1 Cl1 90.0 57_554 77_545 ?
Cl1 Na1 Cl1 90.0 . 77_545 ?
Cl1 Na1 Cl1 180.0 173_666 77_545 ?
Cl1 Na1 Cl1 90.0 153_666 97_766 ?
Cl1 Na1 Cl1 90.0 57_554 97_766 ?
Cl1 Na1 Cl1 180.0 . 97_766 ?
Cl1 Na1 Cl1 90.0 173_666 97_766 ?
Cl1 Na1 Cl1 90.0 77_545 97_766 ?
Cl1 Na1 Cs01 125.3 153_666 25_544 ?
Cl1 Na1 Cs01 54.7 57_554 25_544 ?
Cl1 Na1 Cs01 54.7 . 25_544 ?
Cl1 Na1 Cs01 125.3 173_666 25_544 ?
Cl1 Na1 Cs01 54.7 77_545 25_544 ?
Cl1 Na1 Cs01 125.3 97_766 25_544 ?
Cl1 Na1 Cs01 54.7 153_666 121_766 ?
Cl1 Na1 Cs01 125.3 57_554 121_766 ?
Cl1 Na1 Cs01 125.3 . 121_766 ?
Cl1 Na1 Cs01 54.7 173_666 121_766 ?
Cl1 Na1 Cs01 125.3 77_545 121_766 ?
Cl1 Na1 Cs01 54.7 97_766 121_766 ?
Cs01 Na1 Cs01 180.0 25_544 121_766 ?
Cl1 Na1 Cs01 54.7 153_666 . ?
Cl1 Na1 Cs01 125.3 57_554 . ?
Cl1 Na1 Cs01 54.7 . . ?
Cl1 Na1 Cs01 54.7 173_666 . ?
Cl1 Na1 Cs01 125.3 77_545 . ?
Cl1 Na1 Cs01 125.3 97_766 . ?
Cs01 Na1 Cs01 109.5 25_544 . ?
Cs01 Na1 Cs01 70.5 121_766 . ?
Cl1 Na1 Cs01 125.3 153_666 169_666 ?
Cl1 Na1 Cs01 54.7 57_554 169_666 ?
Cl1 Na1 Cs01 54.7 . 169_666 ?
Cl1 Na1 Cs01 54.736(1) 173_666 169_666 ?
Cl1 Na1 Cs01 125.3 77_545 169_666 ?
Cl1 Na1 Cs01 125.3 97_766 169_666 ?
Cs01 Na1 Cs01 70.529(1) 25_544 169_666 ?
Cs01 Na1 Cs01 109.471(1) 121_766 169_666 ?
Cs01 Na1 Cs01 70.5 . 169_666 ?
Cl1 Na1 Cs01 125.3 153_666 97_766 ?
Cl1 Na1 Cs01 54.7 57_554 97_766 ?
Cl1 Na1 Cs01 125.3 . 97_766 ?
Cl1 Na1 Cs01 125.3 173_666 97_766 ?
Cl1 Na1 Cs01 54.7 77_545 97_766 ?
Cl1 Na1 Cs01 54.7 97_766 97_766 ?
Cs01 Na1 Cs01 70.5 25_544 97_766 ?
Cs01 Na1 Cs01 109.5 121_766 97_766 ?
Cs01 Na1 Cs01 180.0 . 97_766 ?
Cs01 Na1 Cs01 109.5 169_666 97_766 ?
Cl1 Na1 Cs01 54.7 153_666 73_545 ?
Cl1 Na1 Cs01 125.3 57_554 73_545 ?
Cl1 Na1 Cs01 125.3 . 73_545 ?
Cl1 Na1 Cs01 125.3 173_666 73_545 ?
Cl1 Na1 Cs01 54.7 77_545 73_545 ?
Cl1 Na1 Cs01 54.7 97_766 73_545 ?
Cs01 Na1 Cs01 109.5 25_544 73_545 ?
Cs01 Na1 Cs01 70.529(1) 121_766 73_545 ?
Cs01 Na1 Cs01 109.5 . 73_545 ?
Cs01 Na1 Cs01 180.0 169_666 73_545 ?
Cs01 Na1 Cs01 70.5 97_766 73_545 ?


_refine_diff_density_max         0.442
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_(MA)2AgMoCl6
_database_code_depnum_ccdc_archive 'CCDC 2234518'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
India
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H12 Ag Cl6 Mo N2'
_chemical_formula_weight         480.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'

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

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

_cell_length_a                   7.3359(2)
_cell_length_b                   7.3359(2)
_cell_length_c                   6.8017(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     317.00(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5011
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.02

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_F_000             229
_exptl_transmission_factor_min   0.5624
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.753
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6077
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             287
_reflns_number_gt                285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.7546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         287
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.666667 0.333333 0.130(2) 0.052(5) Uani 1 6 d S T P . .
H1 H 0.649270 0.447091 0.083199 0.078 Uiso 0.1667 1 calc R U P . .
H2 H 0.552909 0.202179 0.083198 0.078 Uiso 0.1667 1 calc R U P . .
H3 H 0.797821 0.350731 0.083199 0.078 Uiso 0.1667 1 calc R U P . .
N1 N 0.666667 0.333333 0.3415(19) 0.054(4) Uani 1 6 d S T P . .
H6 H 0.781239 0.333714 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
H4 H 0.552475 0.218761 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
H5 H 0.666286 0.447525 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
Cl1 Cl 0.3125(3) 0.15624(17) 0.7104(3) 0.0404(6) Uani 1 2 d S T P . .
Mo1 Mo 0.000000 0.000000 0.500000 0.0190(4) Uani 1 12 d S T P . .
Ag1 Ag 0.000000 0.000000 1.000000 0.0544(7) Uani 1 12 d S T 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
C1 N1 1.44(2) . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C1 H1 0.96(13) 10_655 ?
C1 H1 0.96(3) 11 ?
C1 H1 0.96(10) 12_665 ?
N1 H6 0.8900 . ?
N1 H4 0.8900 . ?
N1 H5 0.8900 . ?
N1 H6 0.8900 10_655 ?
N1 H6 0.89(12) 11 ?
N1 H6 0.89(12) 12_665 ?
Cl1 Mo1 2.447(2) . ?
Cl1 Ag1 2.796(2) . ?

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
N1 C1 H1 109.5 . . ?
N1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
N1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N1 C1 H1 109(3) . 10_655 ?
H1 C1 H1 69.2 . 10_655 ?
H2 C1 H1 138.7 . 10_655 ?
H3 C1 H1 43.2 . 10_655 ?
N1 C1 H1 109.5(7) . 11 ?
H1 C1 H1 138.7 . 11 ?
H2 C1 H1 43.2 . 11 ?
H3 C1 H1 69.2 . 11 ?
H1 C1 H1 109.5 10_655 11 ?
N1 C1 H1 109(2) . 12_665 ?
H1 C1 H1 43.2 . 12_665 ?
H2 C1 H1 69.2 . 12_665 ?
H3 C1 H1 138.7 . 12_665 ?
H1 C1 H1 109.5 10_655 12_665 ?
H1 C1 H1 109.5 11 12_665 ?
C1 N1 H6 109.5 . . ?
C1 N1 H4 109.5 . . ?
H6 N1 H4 109.5 . . ?
C1 N1 H5 109.5 . . ?
H6 N1 H5 109.5 . . ?
H4 N1 H5 109.5 . . ?
C1 N1 H6 109.47(3) . 10_655 ?
H6 N1 H6 141.1 . 10_655 ?
H4 N1 H6 56.6 . 10_655 ?
H5 N1 H6 55.9 . 10_655 ?
C1 N1 H6 109(3) . 11 ?
H6 N1 H6 55.9 . 11 ?
H4 N1 H6 141.1 . 11 ?
H5 N1 H6 56.6 . 11 ?
H6 N1 H6 109.5 10_655 11 ?
C1 N1 H6 109(3) . 12_665 ?
H6 N1 H6 56.6 . 12_665 ?
H4 N1 H6 55.9 . 12_665 ?
H5 N1 H6 141.1 . 12_665 ?
H6 N1 H6 109.5 10_655 12_665 ?
H6 N1 H6 109.5 11 12_665 ?
Mo1 Cl1 Ag1 80.56(6) . . ?
Cl1 Mo1 Cl1 180.0 7_556 . ?
Cl1 Mo1 Cl1 89.25(7) 7_556 8_556 ?
Cl1 Mo1 Cl1 90.75(7) . 8_556 ?
Cl1 Mo1 Cl1 90.75(7) 7_556 2 ?
Cl1 Mo1 Cl1 89.25(7) . 2 ?
Cl1 Mo1 Cl1 180.00(7) 8_556 2 ?
Cl1 Mo1 Cl1 89.25(7) 7_556 9_556 ?
Cl1 Mo1 Cl1 90.75(7) . 9_556 ?
Cl1 Mo1 Cl1 89.25(7) 8_556 9_556 ?
Cl1 Mo1 Cl1 90.75(7) 2 9_556 ?
Cl1 Mo1 Cl1 90.75(7) 7_556 3 ?
Cl1 Mo1 Cl1 89.25(7) . 3 ?
Cl1 Mo1 Cl1 90.75(7) 8_556 3 ?
Cl1 Mo1 Cl1 89.25(7) 2 3 ?
Cl1 Mo1 Cl1 180.00(8) 9_556 3 ?
Cl1 Ag1 Cl1 180.0 9_557 3 ?
Cl1 Ag1 Cl1 75.88(6) 9_557 8_557 ?
Cl1 Ag1 Cl1 104.12(6) 3 8_557 ?
Cl1 Ag1 Cl1 104.12(6) 9_557 2 ?
Cl1 Ag1 Cl1 75.88(6) 3 2 ?
Cl1 Ag1 Cl1 180.0 8_557 2 ?
Cl1 Ag1 Cl1 75.88(6) 9_557 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 3 7_557 ?
Cl1 Ag1 Cl1 75.88(6) 8_557 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 2 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 9_557 . ?
Cl1 Ag1 Cl1 75.88(6) 3 . ?
Cl1 Ag1 Cl1 104.12(6) 8_557 . ?
Cl1 Ag1 Cl1 75.88(6) 2 . ?
Cl1 Ag1 Cl1 180.0 7_557 . ?


_refine_diff_density_max         0.883
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.151

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2234520'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Ag Cl8 Mo N4'
_chemical_formula_weight         667.75

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'
Ag Ag -0.8971 1.1015 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.636(2)
_cell_length_b                   7.671(2)
_cell_length_c                   9.789(3)
_cell_angle_alpha                80.191(12)
_cell_angle_beta                 88.082(12)
_cell_angle_gamma                89.402(12)
_cell_volume                     564.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    460(2)
_cell_measurement_reflns_used    4844
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      23.73

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             329
_exptl_transmission_factor_min   0.6144
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      460(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26795
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2584
_reflns_number_gt                1885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.1611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2584
_refine_ls_number_parameters     103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.4164(7) 0.4853(9) 0.9667(6) 0.0727(14) Uani 1 1 d . . . . .
H3B H 0.368729 0.599183 0.925619 0.087 Uiso 1 1 calc R U . . .
H3A H 0.333073 0.431022 1.037927 0.087 Uiso 1 1 calc R U . . .
C1 C 0.4342(8) 0.3688(8) 0.8547(6) 0.0798(16) Uani 1 1 d . . . . .
H2A H 0.495540 0.260665 0.892077 0.096 Uiso 1 1 calc R U . . .
H2B H 0.318152 0.336568 0.830477 0.096 Uiso 1 1 calc R U . . .
C3 C 0.9515(12) 1.0849(18) 0.1530(10) 0.185(6) Uani 1 1 d D . . . .
H2E H 0.842087 1.020437 0.169178 0.222 Uiso 1 1 calc R U . . .
H2D H 0.923480 1.205453 0.111136 0.222 Uiso 1 1 calc R U . . .
C4 C 1.0556(14) 1.009(2) 0.0566(11) 0.195(5) Uani 1 1 d D . . . .
H3D H 1.098931 0.893473 0.099294 0.234 Uiso 1 1 calc R U . . .
H3E H 1.154938 1.083597 0.023600 0.234 Uiso 1 1 calc R U . . .
Ag1 Ag 1.000000 0.500000 0.500000 0.0681(2) Uani 1 2 d S . P . .
Cl4 Cl 0.71558(17) 1.23637(16) 0.48425(16) 0.0773(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45887(18) 1.0728(2) 0.24981(14) 0.0768(4) Uani 1 1 d . . . . .
Cl3 Cl 0.73098(15) 0.78971(16) 0.45858(15) 0.0686(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9496(2) 0.4759(2) 0.75405(15) 0.0836(4) Uani 1 1 d . . . . .
Mo1 Mo 0.500000 1.000000 0.500000 0.04492(18) Uani 1 2 d S . P . .
N1 N 0.5280(6) 0.4549(7) 0.7295(4) 0.0766(13) Uani 1 1 d . . . . .
H1B H 0.534666 0.381767 0.668024 0.115 Uiso 1 1 calc R U . . .
H1C H 0.471053 0.552925 0.693512 0.115 Uiso 1 1 calc R U . . .
H1A H 0.635565 0.482531 0.750641 0.115 Uiso 1 1 calc R U . . .
N2 N 1.0263(6) 1.0886(8) 0.2835(5) 0.0892(15) Uani 1 1 d . . . . .
H1F H 0.951163 1.138965 0.336572 0.134 Uiso 1 1 calc R U . . .
H1E H 1.049419 0.978643 0.324742 0.134 Uiso 1 1 calc R U . . .
H1D H 1.125095 1.150664 0.270777 0.134 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
C2 C2 1.489(11) 2_667 ?
C2 C1 1.530(7) . ?
C1 N1 1.458(7) . ?
C3 C4 1.412(8) . ?
C3 N2 1.421(9) . ?
C4 C4 1.442(19) 2_775 ?
Ag1 Cl2 2.4796(16) 2_766 ?
Ag1 Cl2 2.4796(16) . ?
Cl4 Mo1 2.4436(13) . ?
Cl1 Mo1 2.4476(15) . ?
Cl3 Mo1 2.4481(12) . ?

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
C2 C2 C1 114.3(6) 2_667 . ?
N1 C1 C2 113.1(5) . . ?
C4 C3 N2 116.2(8) . . ?
C3 C4 C4 106.6(11) . 2_775 ?
Cl2 Ag1 Cl2 180.0 2_766 . ?
Cl4 Mo1 Cl4 180.0 . 2_676 ?
Cl4 Mo1 Cl1 90.26(5) . . ?
Cl4 Mo1 Cl1 89.74(5) 2_676 . ?
Cl4 Mo1 Cl1 89.74(5) . 2_676 ?
Cl4 Mo1 Cl1 90.26(5) 2_676 2_676 ?
Cl1 Mo1 Cl1 180.0 . 2_676 ?
Cl4 Mo1 Cl3 89.35(5) . 2_676 ?
Cl4 Mo1 Cl3 90.65(5) 2_676 2_676 ?
Cl1 Mo1 Cl3 90.46(5) . 2_676 ?
Cl1 Mo1 Cl3 89.54(5) 2_676 2_676 ?
Cl4 Mo1 Cl3 90.65(5) . . ?
Cl4 Mo1 Cl3 89.35(5) 2_676 . ?
Cl1 Mo1 Cl3 89.54(5) . . ?
Cl1 Mo1 Cl3 90.46(5) 2_676 . ?
Cl3 Mo1 Cl3 180.0 2_676 . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_(BDA)2AgMoCl8
_database_code_depnum_ccdc_archive 'CCDC 2234519'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
India
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Ag Cl8 Mo N4'
_chemical_formula_weight         667.75

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'
Ag Ag -0.8971 1.1015 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6668(15)
_cell_length_b                   7.7072(14)
_cell_length_c                   9.4490(14)
_cell_angle_alpha                102.229(8)
_cell_angle_beta                 91.183(6)
_cell_angle_gamma                90.127(6)
_cell_volume                     545.54(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      34.19

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_F_000             329
_exptl_transmission_factor_min   0.5567
_exptl_transmission_factor_max   0.7470
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.451
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28316
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3316
_reflns_number_gt                3160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.1391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3316
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0708(6) -0.6403(6) -0.3611(5) 0.0443(9) Uani 1 1 d . . . . .
H1A H -0.187055 -0.665439 -0.331795 0.053 Uiso 1 1 calc R U . . .
H1B H -0.021069 -0.751254 -0.411697 0.053 Uiso 1 1 calc R U . . .
C2 C -0.0839(5) -0.5122(6) -0.4646(4) 0.0400(8) Uani 1 1 d . . . . .
H2A H -0.171494 -0.556633 -0.539109 0.048 Uiso 1 1 calc R U . . .
H2B H -0.122587 -0.397690 -0.411186 0.048 Uiso 1 1 calc R U . . .
C3 C -0.4319(9) -0.1430(9) -0.3674(6) 0.0662(14) Uani 1 1 d . . . . .
H3A H -0.488556 -0.247879 -0.425087 0.079 Uiso 1 1 calc R U . . .
H3B H -0.314309 -0.177260 -0.345799 0.079 Uiso 1 1 calc R U . . .
C4 C -0.4169(7) -0.0125(9) -0.4612(7) 0.0647(14) Uani 1 1 d . . . . .
H4A H -0.327535 -0.051679 -0.531909 0.078 Uiso 1 1 calc R U . . .
H4B H -0.379696 0.100835 -0.402217 0.078 Uiso 1 1 calc R U . . .
Ag1 Ag -0.500000 0.500000 0.000000 0.04426(14) Uani 1 2 d S . P . .
Cl1 Cl 0.05812(13) -0.05959(15) -0.25949(10) 0.0421(2) Uani 1 1 d . . . . .
Cl2 Cl -0.44869(15) 0.54289(17) 0.26137(11) 0.0483(2) Uani 1 1 d . . . . .
Cl3 Cl -0.23526(12) 0.20014(13) -0.04049(12) 0.0406(2) Uani 1 1 d . . . . .
Cl4 Cl 0.20614(13) 0.24910(12) 0.03755(12) 0.0416(2) Uani 1 1 d . . . . .
Mo1 Mo 0.000000 0.000000 0.000000 0.02320(11) Uani 1 2 d S . P . .
N1 N 0.0382(5) -0.5675(5) -0.2300(4) 0.0431(8) Uani 1 1 d . . . . .
H1C H 0.042321 -0.645777 -0.172989 0.065 Uiso 1 1 calc R U . . .
H1D H 0.145635 -0.546337 -0.256253 0.065 Uiso 1 1 calc R U . . .
H1E H -0.008211 -0.466799 -0.182195 0.065 Uiso 1 1 calc R U . . .
N2 N -0.5231(5) -0.0987(7) -0.2292(5) 0.0573(11) Uani 1 1 d . . . . .
H2C H -0.520165 -0.191300 -0.186776 0.086 Uiso 1 1 calc R U . . .
H2D H -0.470929 -0.005951 -0.171586 0.086 Uiso 1 1 calc R U . . .
H2E H -0.633556 -0.071861 -0.245586 0.086 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.486(5) . ?
C1 C2 1.532(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.492(8) 2_544 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.470(7) . ?
C3 C4 1.480(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C4 1.491(11) 2_454 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Ag1 Cl2 2.4447(11) . ?
Ag1 Cl2 2.4448(11) 2_465 ?
Cl1 Mo1 2.4476(10) . ?
Cl3 Mo1 2.4521(9) . ?
Cl4 Mo1 2.4462(9) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?

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
N1 C1 C2 112.4(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C2 C2 C1 113.5(4) 2_544 . ?
C2 C2 H2A 108.9 2_544 . ?
C1 C2 H2A 108.9 . . ?
C2 C2 H2B 108.9 2_544 . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 121.1(6) . . ?
N2 C3 H3A 107.1 . . ?
C4 C3 H3A 107.1 . . ?
N2 C3 H3B 107.1 . . ?
C4 C3 H3B 107.1 . . ?
H3A C3 H3B 106.8 . . ?
C3 C4 C4 113.2(6) . 2_454 ?
C3 C4 H4A 108.9 . . ?
C4 C4 H4A 108.9 2_454 . ?
C3 C4 H4B 108.9 . . ?
C4 C4 H4B 108.9 2_454 . ?
H4A C4 H4B 107.7 . . ?
Cl2 Ag1 Cl2 180.0 . 2_465 ?
Cl4 Mo1 Cl4 180.0 2 . ?
Cl4 Mo1 Cl1 89.42(4) 2 2 ?
Cl4 Mo1 Cl1 90.58(4) . 2 ?
Cl4 Mo1 Cl1 90.58(4) 2 . ?
Cl4 Mo1 Cl1 89.42(4) . . ?
Cl1 Mo1 Cl1 180.0 2 . ?
Cl4 Mo1 Cl3 90.41(4) 2 . ?
Cl4 Mo1 Cl3 89.59(4) . . ?
Cl1 Mo1 Cl3 90.94(4) 2 . ?
Cl1 Mo1 Cl3 89.06(4) . . ?
Cl4 Mo1 Cl3 89.59(4) 2 2 ?
Cl4 Mo1 Cl3 90.41(4) . 2 ?
Cl1 Mo1 Cl3 89.06(4) 2 2 ?
Cl1 Mo1 Cl3 90.94(4) . 2 ?
Cl3 Mo1 Cl3 180.0 . 2 ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C3 N2 H2C 109.5 . . ?
C3 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C3 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C2 68.3(6) . . . 2_544 ?
N2 C3 C4 C4 -74.2(9) . . . 2_454 ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_(MA)4MoCl7
_database_code_depnum_ccdc_archive 'CCDC 2234521'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H24 Cl7 Mo N4'
_chemical_formula_weight         472.36

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   16.0647(9)
_cell_length_b                   7.3477(4)
_cell_length_c                   16.1264(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.599(2)
_cell_angle_gamma                90
_cell_volume                     1850.17(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.09

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   0.7035
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83107
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         27.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4099
_reflns_number_gt                3084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+1.4313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4099
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.500000 1.000000 0.500000 0.02341(7) Uani 1 2 d S . P . .
Mo2 Mo 0.000000 0.000000 0.500000 0.02343(7) Uani 1 2 d S . P . .
Cl1 Cl -0.02732(4) 0.21855(9) 0.60537(4) 0.03932(16) Uani 1 1 d . . . . .
Cl2 Cl -0.01308(4) -0.25107(9) 0.59571(4) 0.03827(15) Uani 1 1 d . . . . .
Cl3 Cl 0.15439(4) 0.01517(10) 0.56307(4) 0.03906(15) Uani 1 1 d . . . . .
Cl4 Cl 0.56475(4) 0.98764(10) 0.65338(4) 0.04019(16) Uani 1 1 d . . . . .
Cl5 Cl 0.60227(4) 0.77347(10) 0.47339(4) 0.04146(17) Uani 1 1 d . . . . .
Cl6 Cl 0.40122(4) 0.75550(9) 0.51560(4) 0.04063(16) Uani 1 1 d . . . . .
Cl7 Cl 0.250000 0.62081(18) 0.250000 0.0630(3) Uani 1 2 d S T P . .
Cl8 Cl 0.250000 0.38043(18) 0.750000 0.0657(3) Uani 1 2 d S T P . .
N1 N 0.13894(14) 0.4799(3) 0.56544(15) 0.0458(6) Uani 1 1 d . . . . .
H1A H 0.160297 0.453764 0.620205 0.069 Uiso 1 1 calc R U . . .
H1B H 0.108721 0.385554 0.539841 0.069 Uiso 1 1 calc R U . . .
H1C H 0.105136 0.577049 0.561303 0.069 Uiso 1 1 calc R U . . .
N2 N 0.43242(16) 0.4970(3) 0.36017(14) 0.0510(6) Uani 1 1 d . . . . .
H2A H 0.452715 0.583625 0.398146 0.076 Uiso 1 1 calc R U . . .
H2B H 0.439947 0.388818 0.385616 0.076 Uiso 1 1 calc R U . . .
H2C H 0.376816 0.515566 0.338417 0.076 Uiso 1 1 calc R U . . .
N4 N 0.11440(19) 1.0716(5) 0.77655(17) 0.0710(9) Uani 1 1 d . . . . .
H4A H 0.094493 1.099257 0.822044 0.107 Uiso 1 1 calc R U . . .
H4B H 0.072255 1.080512 0.729740 0.107 Uiso 1 1 calc R U . . .
H4C H 0.156258 1.148333 0.772905 0.107 Uiso 1 1 calc R U . . .
N3 N 0.22753(18) -0.0635(4) 0.38795(18) 0.0658(8) Uani 1 1 d . . . . .
H3A H 0.275562 -0.065510 0.428906 0.099 Uiso 1 1 calc R U . . .
H3B H 0.232344 -0.139979 0.346535 0.099 Uiso 1 1 calc R U . . .
H3C H 0.183708 -0.097175 0.409468 0.099 Uiso 1 1 calc R U . . .
C3 C 0.2129(2) 0.1190(5) 0.35370(19) 0.0577(9) Uani 1 1 d . . . . .
H3D H 0.205970 0.200834 0.397994 0.087 Uiso 1 1 calc R U . . .
H3E H 0.161976 0.120337 0.308377 0.087 Uiso 1 1 calc R U . . .
H3F H 0.260909 0.156649 0.332026 0.087 Uiso 1 1 calc R U . . .
C4 C 0.1474(2) 0.8865(5) 0.78465(19) 0.0614(9) Uani 1 1 d . . . . .
H4D H 0.198356 0.881283 0.829781 0.092 Uiso 1 1 calc R U . . .
H4E H 0.160527 0.849977 0.732010 0.092 Uiso 1 1 calc R U . . .
H4F H 0.105018 0.806079 0.797503 0.092 Uiso 1 1 calc R U . . .
C1 C 0.2087(2) 0.5179(5) 0.5245(2) 0.0613(9) Uani 1 1 d . . . . .
H1D H 0.241276 0.619812 0.552005 0.092 Uiso 1 1 calc R U . . .
H1E H 0.185710 0.545885 0.465364 0.092 Uiso 1 1 calc R U . . .
H1F H 0.245263 0.413194 0.529012 0.092 Uiso 1 1 calc R U . . .
C2 C 0.4775(2) 0.5021(5) 0.29256(19) 0.0627(9) Uani 1 1 d . . . . .
H2D H 0.464768 0.614115 0.261488 0.094 Uiso 1 1 calc R U . . .
H2E H 0.459657 0.401396 0.254648 0.094 Uiso 1 1 calc R U . . .
H2F H 0.538009 0.494320 0.316615 0.094 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
Mo1 Cl5 2.4466(6) 3_676 ?
Mo1 Cl5 2.4466(6) . ?
Mo1 Cl6 2.4488(6) . ?
Mo1 Cl6 2.4489(6) 3_676 ?
Mo1 Cl4 2.4490(6) 3_676 ?
Mo1 Cl4 2.4491(6) . ?
Mo2 Cl2 2.4459(6) . ?
Mo2 Cl2 2.4459(6) 3_556 ?
Mo2 Cl1 2.4514(6) 3_556 ?
Mo2 Cl1 2.4515(6) . ?
Mo2 Cl3 2.4519(6) 3_556 ?
Mo2 Cl3 2.4520(6) . ?
N1 C1 1.456(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C2 1.444(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N4 C4 1.454(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N3 C3 1.448(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C3 H3F 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C4 H4F 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl5 Mo1 Cl5 180.0 3_676 . ?
Cl5 Mo1 Cl6 90.17(2) 3_676 . ?
Cl5 Mo1 Cl6 89.83(2) . . ?
Cl5 Mo1 Cl6 89.83(2) 3_676 3_676 ?
Cl5 Mo1 Cl6 90.17(2) . 3_676 ?
Cl6 Mo1 Cl6 180.0 . 3_676 ?
Cl5 Mo1 Cl4 90.50(2) 3_676 3_676 ?
Cl5 Mo1 Cl4 89.50(2) . 3_676 ?
Cl6 Mo1 Cl4 89.96(2) . 3_676 ?
Cl6 Mo1 Cl4 90.04(2) 3_676 3_676 ?
Cl5 Mo1 Cl4 89.50(2) 3_676 . ?
Cl5 Mo1 Cl4 90.50(2) . . ?
Cl6 Mo1 Cl4 90.04(2) . . ?
Cl6 Mo1 Cl4 89.96(2) 3_676 . ?
Cl4 Mo1 Cl4 180.00(3) 3_676 . ?
Cl2 Mo2 Cl2 180.0 . 3_556 ?
Cl2 Mo2 Cl1 89.96(2) . 3_556 ?
Cl2 Mo2 Cl1 90.04(2) 3_556 3_556 ?
Cl2 Mo2 Cl1 90.04(2) . . ?
Cl2 Mo2 Cl1 89.96(2) 3_556 . ?
Cl1 Mo2 Cl1 180.00(3) 3_556 . ?
Cl2 Mo2 Cl3 89.93(2) . 3_556 ?
Cl2 Mo2 Cl3 90.07(2) 3_556 3_556 ?
Cl1 Mo2 Cl3 90.64(2) 3_556 3_556 ?
Cl1 Mo2 Cl3 89.36(2) . 3_556 ?
Cl2 Mo2 Cl3 90.07(2) . . ?
Cl2 Mo2 Cl3 89.93(2) 3_556 . ?
Cl1 Mo2 Cl3 89.36(2) 3_556 . ?
Cl1 Mo2 Cl3 90.64(2) . . ?
Cl3 Mo2 Cl3 180.000(12) 3_556 . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
N3 C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N3 C3 H3F 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N4 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N2 C2 H2D 109.5 . . ?
N2 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N2 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.060

