# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2224014'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;University of Nottingham
France
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      53.47 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL), the maximum 2th angle is limited.
;
# Added during the CSD deposition process: Friday 02 December 2022 02:52 PM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.7468(3)
_cell_length_b                   13.2446(3)
_cell_length_c                   5.65410(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.8390(16)
_cell_angle_gamma                90
_cell_volume                     949.61(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    558
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      62.025
_cell_measurement_temperature    2
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.5326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             232.996

_exptl_absorpt_coefficient_mu    0.017
_exptl_crystal_description       prism
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      2
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.4551
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            5326
_diffrn_reflns_theta_min         4.56
_diffrn_reflns_theta_max         61.03
_diffrn_reflns_theta_full        53.47
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1659
_reflns_number_gt                1616
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0796
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_ref         0.0805
_refine_ls_goodness_of_fit_ref   2.49
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1659
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0009F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0068
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Cs 5.420 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
C 6.646 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.41929(6) 0.44297(5) 0.28334(13) Uani 0.0094(3) 4 1 d . . .
N3 N 0.16791(6) 0.50630(6) -0.04789(15) Uani 0.0111(3) 4 1 d . . .
N1 N -0.03059(6) 0.59194(5) -0.31690(14) Uani 0.0099(3) 4 1 d . . .
C2 C 0.41766(8) 0.40541(8) 0.47028(19) Uani 0.0085(4) 4 1 d . . .
C1 C -0.00984(8) 0.62520(8) -0.49746(19) Uani 0.0085(4) 4 1 d . . .
C3 C 0.24132(8) 0.55255(8) -0.09164(19) Uani 0.0086(4) 4 1 d . . .
Cs1 Cs 0.21669(9) 0.27520(9) 0.1495(2) Uani 0.0068(4) 4 1 d . . .
S3 S 0.34307(18) 0.62124(18) -0.1500(5) Uani 0.0081(7) 4 1 d . . .
S1 S 0.02003(18) 0.67287(18) -0.7499(4) Uani 0.0081(7) 4 1 d . . .
S2 S 0.41667(18) 0.34810(18) 0.7259(4) Uani 0.0081(7) 4 1 d . . .
Mn1 Mn 0 0.5 0 Uani 0.0060(7) 2 1 d . . .
Mn2 Mn 0.5 0.5 0 Uani 0.0055(7) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C2 . . 1.1703(13) ?
N2 Cs1 . . 3.4325(14) ?
N2 Mn2 . . 2.1286(8) ?
N3 C3 . . 1.1659(13) ?
N3 Cs1 . . 3.2955(14) ?
N3 Mn1 . . 2.1861(8) ?
N1 C1 . . 1.1668(13) ?
N1 Cs1 . 3_565 3.1742(14) ?
N1 Mn1 . . 2.1687(7) ?
C2 Cs1 . . 3.4468(15) ?
C2 S2 . . 1.634(3) ?
C1 S1 . . 1.641(3) ?
C3 S3 . . 1.645(3) ?
Cs1 Cs1 . 1_554 5.6541(18) ?
Cs1 Cs1 . 1_556 5.6541(18) ?
Cs1 S3 . 2_544 3.504(3) ?
Cs1 S3 . 2_545 3.631(3) ?
Cs1 S1 . 2_544 3.610(3) ?
Cs1 S1 . 3_564 3.646(2) ?
Cs1 Mn1 . . 4.0907(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    Hygroscopic,Deliquescent
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mnmjcd
_database_code_depnum_ccdc_archive 'CCDC 2224063'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mnmjcd              
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Cs1             4.76 eA-3
RESPONSE: Due to the presence of a heavy metal atom (Cs).
;
# Added during the CSD deposition process: Tuesday 07 February 2023 01:57 PM
# end Validation Reply Form

_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.18
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8159(3)
_cell_length_b                   13.3648(3)
_cell_length_c                   5.6774(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.999(2)
_cell_angle_gamma                90
_cell_volume                     967.11(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.5580
_cell_measurement_theta_min      6.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    45.620
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 0 0.1789
0 5 -7 0.0741
-2 3 -5 0.1110
1 -5 6 0.0515
0 -8 -3 0.0541
-3 -2 -3 0.1504
-3 5 0 0.1462
1 7 4 0.1157
3 3 4 0.1417
3 -5 0 0.1460
1 -2 7 0.0684
-2 -2 7 0.0987
-4 0 2 0.1600
0 2 -8 0.0938
0 6 -6 0.0823
0 8 -3 0.0930
1 -4 7 0.0364

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8091
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         4.794
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  32.00   1.00    1.00    --  -41.93  38.00-180.00   82
  2  ω   -130.00  46.00   1.00    1.00    --  -41.93   0.00 150.00  176
  3  ω     23.00  98.00   1.00    1.00    --   41.93-125.00  60.00   75
  4  ω     23.00  98.00   1.00    1.00    --   41.93-125.00-120.00   75
  5  ω     33.00  98.00   1.00    4.00    --  105.94 -45.00 -30.00   65
  6  ω     53.00 178.00   1.00    4.00    --  105.94  15.00 -30.00  125
  7  ω     33.00 118.00   1.00    4.00    --  105.94-125.00   0.00   85
  8  ω     78.00 178.00   1.00    4.00    --  105.94  30.00  30.00  100
  9  ω     33.00  98.00   1.00    4.00    --  105.94 -45.00 150.00   65
 10  ω     30.00 139.00   1.00    4.00    --  105.94 -77.00 150.00  109
 11  ω     30.00  91.00   1.00    4.00    --  105.94 -30.00   0.00   61
 12  ω     24.00 110.00   1.00    4.00    --  105.94 -95.00   0.00   86
 13  ω     33.00 118.00   1.00    4.00    --  105.94-125.00-180.00   85
 14  ω     24.00 110.00   1.00    4.00    --  105.94 -95.00  90.00   86
 15  ω     33.00  98.00   1.00    4.00    --  105.94 -45.00  60.00   65
 16  ω     33.00  98.00   1.00    4.00    --  105.94 -45.00-150.00   65
 17  ω   -118.00-103.00   1.00    1.00    --  -41.93 -77.00   0.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1875
_reflns_number_total             1924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.755
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.052
_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)+(0.1365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Cs1 Cs 0.78320(2) 0.72565(2) 0.34929(5) 0.0243(3) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 0.500000 0.0179(3) Uani 1 2 d S . P . .
Mn2 Mn 0.500000 0.500000 0.500000 0.0183(3) Uani 1 2 d S . P . .
S2 S 0.08291(10) 0.84860(9) 0.2746(2) 0.0241(3) Uani 1 1 d . . . . .
S1 S 0.51937(9) 0.82829(8) 0.2514(2) 0.0204(3) Uani 1 1 d . . . . .
S3 S 0.34212(10) 0.62024(9) 0.3499(2) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.9696(4) 0.5919(3) 0.1853(8) 0.0238(9) Uani 1 1 d . . . . .
C1 C 0.9898(4) 0.6243(4) 0.0029(10) 0.0214(10) Uani 1 1 d . . . . .
C3 C 0.2405(4) 0.5521(4) 0.4076(9) 0.0216(10) Uani 1 1 d . . . . .
N2 N 0.5806(4) 0.5578(3) 0.2161(8) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.5820(4) 0.5945(4) 0.0320(10) 0.0207(10) Uani 1 1 d . . . . .
N3 N 0.1668(4) 0.5065(3) 0.4510(9) 0.0257(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 S2 3.8341(14) 4_676 ?
Cs1 S2 4.0582(13) 4_675 ?
Cs1 S1 3.6374(12) . ?
Cs1 S1 3.6671(12) 4_676 ?
Cs1 S3 3.5272(13) 4_676 ?
Cs1 S3 3.6467(14) 4_675 ?
Cs1 N1 3.198(5) . ?
Cs1 C1 3.715(5) . ?
Cs1 C3 3.888(5) 4_675 ?
Cs1 N2 3.455(5) . ?
Cs1 C2 3.464(5) . ?
Cs1 N3 3.342(5) 3_666 ?
Mn1 S1 2.7002(11) 4_576 ?
Mn1 S1 2.7002(11) 2_545 ?
Mn1 N1 2.170(5) 1_455 ?
Mn1 N1 2.170(5) 3_666 ?
Mn1 N3 2.186(5) . ?
Mn1 N3 2.186(5) 3_566 ?
Mn2 S2 2.7032(12) 2_545 ?
Mn2 S2 2.7032(12) 4_676 ?
Mn2 S3 2.6537(12) . ?
Mn2 S3 2.6537(12) 3_666 ?
Mn2 N2 2.147(4) . ?
Mn2 N2 2.147(4) 3_666 ?
S2 C2 1.649(5) 4_576 ?
S1 C1 1.642(5) 4_576 ?
S3 C3 1.649(5) . ?
N1 C1 1.176(8) . ?
C3 N3 1.172(8) . ?
N2 C2 1.156(7) . ?

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
S2 Cs1 S2 91.96(3) 4_676 4_675 ?
S2 Cs1 C3 123.06(9) 4_676 4_675 ?
S1 Cs1 S2 61.38(3) . 4_676 ?
S1 Cs1 S2 57.97(3) . 4_675 ?
S1 Cs1 S2 149.77(3) 4_676 4_675 ?
S1 Cs1 S2 96.92(3) 4_676 4_676 ?
S1 Cs1 S1 149.64(4) . 4_676 ?
S1 Cs1 S3 86.15(3) . 4_675 ?
S1 Cs1 C1 139.39(8) . . ?
S1 Cs1 C1 70.76(8) 4_676 . ?
S1 Cs1 C3 63.10(9) . 4_675 ?
S1 Cs1 C3 127.08(8) 4_676 4_675 ?
S3 Cs1 S2 71.22(3) 4_675 4_675 ?
S3 Cs1 S2 148.73(3) 4_676 4_675 ?
S3 Cs1 S2 75.21(3) 4_676 4_676 ?
S3 Cs1 S2 147.40(3) 4_675 4_676 ?
S3 Cs1 S1 61.31(3) 4_676 4_676 ?
S3 Cs1 S1 91.16(3) 4_676 . ?
S3 Cs1 S1 111.75(3) 4_675 4_676 ?
S3 Cs1 S3 104.62(3) 4_676 4_675 ?
S3 Cs1 C1 65.00(8) 4_675 . ?
S3 Cs1 C1 122.35(8) 4_676 . ?
S3 Cs1 C3 25.03(8) 4_675 4_675 ?
S3 Cs1 C3 94.44(8) 4_676 4_675 ?
N1 Cs1 S2 93.33(9) . 4_675 ?
N1 Cs1 S2 127.45(8) . 4_676 ?
N1 Cs1 S1 58.57(9) . 4_676 ?
N1 Cs1 S1 151.25(9) . . ?
N1 Cs1 S3 82.40(8) . 4_675 ?
N1 Cs1 S3 117.22(9) . 4_676 ?
N1 Cs1 C1 17.63(12) . . ?
N1 Cs1 C3 107.34(12) . 4_675 ?
N1 Cs1 N2 98.07(11) . . ?
N1 Cs1 C2 95.96(12) . . ?
N1 Cs1 N3 57.14(12) . 3_666 ?
C1 Cs1 S2 143.14(8) . 4_676 ?
C1 Cs1 S2 84.90(9) . 4_675 ?
C1 Cs1 C3 89.84(11) . 4_675 ?
C3 Cs1 S2 68.52(8) 4_675 4_675 ?
N2 Cs1 S2 55.42(8) . 4_676 ?
N2 Cs1 S2 42.90(7) . 4_675 ?
N2 Cs1 S1 124.13(7) . 4_676 ?
N2 Cs1 S1 63.00(8) . . ?
N2 Cs1 S3 130.41(8) . 4_676 ?
N2 Cs1 S3 114.11(7) . 4_675 ?
N2 Cs1 C1 102.02(11) . . ?
N2 Cs1 C3 107.63(11) . 4_675 ?
N2 Cs1 C2 19.24(12) . . ?
C2 Cs1 S2 23.67(9) . 4_675 ?
C2 Cs1 S2 71.67(9) . 4_676 ?
C2 Cs1 S1 138.20(9) . 4_676 ?
C2 Cs1 S1 58.78(8) . . ?
C2 Cs1 S3 143.10(9) . 4_676 ?
C2 Cs1 S3 94.87(9) . 4_675 ?
C2 Cs1 C1 94.19(12) . . ?
C2 Cs1 C3 90.24(12) . 4_675 ?
N3 Cs1 S2 70.33(9) 3_666 4_676 ?
N3 Cs1 S2 97.38(9) 3_666 4_675 ?
N3 Cs1 S1 59.33(9) 3_666 4_676 ?
N3 Cs1 S1 122.96(9) 3_666 . ?
N3 Cs1 S3 137.74(9) 3_666 4_675 ?
N3 Cs1 S3 104.57(9) 3_666 4_676 ?
N3 Cs1 C1 73.68(12) 3_666 . ?
N3 Cs1 C3 159.52(11) 3_666 4_675 ?
N3 Cs1 N2 65.45(11) 3_666 . ?
N3 Cs1 C2 79.19(12) 3_666 . ?
Cs1 Mn1 Cs1 180.0 3_666 1_455 ?
S1 Mn1 Cs1 119.24(3) 2_545 1_455 ?
S1 Mn1 Cs1 60.76(3) 2_545 3_666 ?
S1 Mn1 Cs1 60.76(3) 4_576 1_455 ?
S1 Mn1 Cs1 119.24(3) 4_576 3_666 ?
S1 Mn1 S1 180.00(4) 2_545 4_576 ?
N1 Mn1 Cs1 130.04(13) 3_666 1_455 ?
N1 Mn1 Cs1 49.96(13) 1_455 1_455 ?
N1 Mn1 Cs1 130.04(13) 1_455 3_666 ?
N1 Mn1 Cs1 49.96(13) 3_666 3_666 ?
N1 Mn1 S1 92.71(12) 3_666 4_576 ?
N1 Mn1 S1 92.71(12) 1_455 2_545 ?
N1 Mn1 S1 87.29(12) 1_455 4_576 ?
N1 Mn1 S1 87.29(12) 3_666 2_545 ?
N1 Mn1 N1 180.0 3_666 1_455 ?
N1 Mn1 N3 91.90(19) 3_666 . ?
N1 Mn1 N3 91.90(19) 1_455 3_566 ?
N1 Mn1 N3 88.10(19) 1_455 . ?
N1 Mn1 N3 88.10(19) 3_666 3_566 ?
N3 Mn1 Cs1 126.18(12) . 1_455 ?
N3 Mn1 Cs1 126.18(12) 3_566 3_666 ?
N3 Mn1 Cs1 53.82(12) . 3_666 ?
N3 Mn1 Cs1 53.82(12) 3_566 1_455 ?
N3 Mn1 S1 89.79(13) . 4_576 ?
N3 Mn1 S1 90.21(13) . 2_545 ?
N3 Mn1 S1 89.79(13) 3_566 2_545 ?
N3 Mn1 S1 90.21(13) 3_566 4_576 ?
N3 Mn1 N3 180.0 3_566 . ?
S2 Mn2 S2 180.00(3) 2_545 4_676 ?
S3 Mn2 S2 91.57(4) 3_666 4_676 ?
S3 Mn2 S2 88.43(4) . 4_676 ?
S3 Mn2 S2 88.43(4) 3_666 2_545 ?
S3 Mn2 S2 91.57(4) . 2_545 ?
S3 Mn2 S3 180.0 . 3_666 ?
N2 Mn2 S2 88.43(12) . 4_676 ?
N2 Mn2 S2 91.57(12) . 2_545 ?
N2 Mn2 S2 88.43(12) 3_666 2_545 ?
N2 Mn2 S2 91.57(12) 3_666 4_676 ?
N2 Mn2 S3 87.22(12) 3_666 3_666 ?
N2 Mn2 S3 92.78(12) 3_666 . ?
N2 Mn2 S3 87.22(12) . . ?
N2 Mn2 S3 92.78(12) . 3_666 ?
N2 Mn2 N2 180.0 . 3_666 ?
Cs1 S2 Cs1 91.96(3) 4_575 4_576 ?
Mn2 S2 Cs1 94.54(4) 2 4_575 ?
Mn2 S2 Cs1 145.51(4) 2 4_576 ?
C2 S2 Cs1 138.15(18) 4_576 4_575 ?
C2 S2 Cs1 57.49(16) 4_576 4_576 ?
C2 S2 Mn2 97.30(17) 4_576 2 ?
Cs1 S1 Cs1 135.61(3) . 4_575 ?
Mn1 S1 Cs1 115.71(4) 2 . ?
Mn1 S1 Cs1 79.27(3) 2 4_575 ?
C1 S1 Cs1 107.95(19) 4_576 . ?
C1 S1 Cs1 111.50(19) 4_576 4_575 ?
C1 S1 Mn1 96.58(19) 4_576 2 ?
Cs1 S3 Cs1 104.62(3) 4_575 4_576 ?
Mn2 S3 Cs1 134.76(5) . 4_575 ?
Mn2 S3 Cs1 107.77(4) . 4_576 ?
C3 S3 Cs1 85.71(19) . 4_576 ?
C3 S3 Cs1 112.05(19) . 4_575 ?
C3 S3 Mn2 101.15(19) . . ?
Mn1 N1 Cs1 98.75(17) 1_655 . ?
C1 N1 Cs1 106.9(4) . . ?
C1 N1 Mn1 153.7(4) . 1_655 ?
S1 C1 Cs1 124.2(2) 4_675 . ?
N1 C1 Cs1 55.5(3) . . ?
N1 C1 S1 178.7(5) . 4_675 ?
S3 C3 Cs1 69.26(17) . 4_576 ?
N3 C3 Cs1 108.9(4) . 4_576 ?
N3 C3 S3 177.8(5) . . ?
Mn2 N2 Cs1 118.62(16) . . ?
C2 N2 Cs1 80.8(3) . . ?
C2 N2 Mn2 152.3(4) . . ?
S2 C2 Cs1 98.84(19) 4_675 . ?
N2 C2 Cs1 79.9(3) . . ?
N2 C2 S2 177.6(5) . 4_675 ?
Mn1 N3 Cs1 94.32(15) . 3_666 ?
C3 N3 Cs1 115.1(4) . 3_666 ?
C3 N3 Mn1 150.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S3 C3 Cs1 -104.05(9) 4_575 . . 4_576 ?
Cs1 C3 N3 Cs1 -113.7(2) 4_576 . . 3_666 ?
Cs1 C3 N3 Mn1 56.5(9) 4_576 . . . ?
Mn1 N1 C1 Cs1 -166.6(10) 1_655 . . . ?
Mn2 S3 C3 Cs1 107.29(6) . . . 4_576 ?
Mn2 N2 C2 Cs1 137.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2224061'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      35.22 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL), the maximum 2th angle is limited.
;
# Added during the CSD deposition process: Tuesday 07 February 2023 01:27 PM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium nickel trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 N6 Ni2 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 N6 Ni2 S6'
_chemical_formula_weight         731.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.5261(5)
_cell_length_b                   13.0853(10)
_cell_length_c                   5.5409(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.560(6)
_cell_angle_gamma                90
_cell_volume                     902.3(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    126
_cell_measurement_theta_min      4.3
_cell_measurement_theta_max      60.9
_cell_measurement_temperature    15
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.6931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             289.116

_exptl_absorpt_coefficient_mu    0.015
_exptl_crystal_description       prism
_exptl_crystal_size_max          1.8
_exptl_crystal_size_mid          0.9
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          1
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      15
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.45678
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            3115
_diffrn_reflns_theta_min         4.63
_diffrn_reflns_theta_max         60.54
_diffrn_reflns_theta_full        35.22
_diffrn_measured_fraction_theta_max 0.81
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1304
_reflns_number_gt                876
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_gt          0.1172
_refine_ls_R_factor_all          0.1483
_refine_ls_wR_factor_ref         0.1193
_refine_ls_goodness_of_fit_ref   3.72
_refine_ls_goodness_of_fit_gt    4.55
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1304
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0330
_refine_ls_shift/su_mean         0.0059
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       -458
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
Cs 5.420 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
Ni 10.300 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5 0.5 0 Uani 0.0192(17) 2 1 d . . .
Ni2 Ni 0 0.5 0 Uani 0.0202(17) 2 1 d . . .
N1 N 0.5280(3) 0.5869(4) 0.3054(6) Uani 0.0239(15) 4 1 d . . .
N2 N 0.0736(3) 0.4414(4) -0.2734(6) Uani 0.0237(14) 4 1 d . . .
N3 N 0.3388(3) 0.5095(4) 0.0370(6) Uani 0.0229(14) 4 1 d . . .
C1 C 0.0766(4) 0.4070(5) -0.4684(8) Uani 0.022(2) 4 1 d . . .
C2 C 0.5092(4) 0.6192(5) 0.4938(9) Uani 0.0194(19) 4 1 d . . .
C3 C 0.2605(4) 0.5505(5) 0.0826(9) Uani 0.0210(19) 4 1 d . . .
Cs1 Cs 0.7174(5) 0.7279(7) 0.1538(11) Uani 0.026(3) 4 1 d . . .
S1 S 0.1531(9) 0.6166(12) 0.142(2) Uiso 0.021(3) 4 1 d . . .
S2 S 0.4807(10) 0.6644(13) 0.754(2) Uani 0.025(5) 4 1 d . . .
S3 S 0.0791(9) 0.3556(12) -0.732(2) Uani 0.023(5) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 . . 2.035(4) ?
Ni1 N1 . 3_665 2.035(4) ?
Ni1 N3 . . 2.056(3) ?
Ni1 N3 . 3_665 2.056(3) ?
Ni1 Cs1 . . 4.063(8) ?
Ni1 Cs1 . 3_665 4.063(8) ?
Ni2 N2 . . 2.013(4) ?
Ni2 N2 . 3_565 2.013(4) ?
N1 C2 . . 1.175(7) ?
N1 Cs1 . . 3.193(8) ?
N2 C1 . . 1.175(6) ?
N2 Cs1 . 3_665 3.436(8) ?
N3 C3 . . 1.171(6) ?
N3 Cs1 . 3_665 3.332(10) ?
C1 Cs1 . 3_665 3.433(9) ?
C1 S3 . . 1.613(13) ?
C2 S2 . . 1.637(14) ?
C3 S1 . . 1.664(14) ?
Cs1 Cs1 . 1_554 5.541(10) ?
Cs1 Cs1 . 1_556 5.541(10) ?
Cs1 S1 . 4_564 3.508(15) ?
Cs1 S1 . 4_565 3.549(15) ?
Cs1 S2 . 1_554 3.589(13) ?
Cs1 S2 . 4_564 3.571(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2224044'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      28.43 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL), the maximum 2th angle is limited.
;
# Added during the CSD deposition process: Tuesday 07 February 2023 01:52 PM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.7661(3)
_cell_length_b                   13.2731(4)
_cell_length_c                   5.6588(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9037(17)
_cell_angle_gamma                90
_cell_volume                     953.77(5)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    766
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      62.19
_cell_measurement_temperature    50
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.5215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             232.996

_exptl_absorpt_coefficient_mu    0.017
_exptl_crystal_description       prism
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      50
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.4551
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            3875
_diffrn_reflns_theta_min         4.55
_diffrn_reflns_theta_max         60.74
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_max 0.83
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1432
_reflns_number_gt                1401
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_gt          0.0838
_refine_ls_R_factor_all          0.0355
_refine_ls_wR_factor_ref         0.0848
_refine_ls_goodness_of_fit_ref   1.96
_refine_ls_goodness_of_fit_gt    1.96
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1432
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0016F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
Cs 5.420 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.41936(7) 0.44297(6) 0.28326(14) Uani 0.0111(3) 4 1 d . . .
N3 N 0.16785(7) 0.50635(6) -0.04820(15) Uani 0.0133(3) 4 1 d . . .
N1 N -0.03046(7) 0.59177(6) -0.31663(15) Uani 0.0124(3) 4 1 d . . .
C2 C 0.41797(10) 0.40555(8) 0.4703(2) Uani 0.0100(4) 4 1 d . . .
C1 C -0.00998(9) 0.62493(8) -0.49736(19) Uani 0.0095(4) 4 1 d . . .
C3 C 0.24120(9) 0.55242(8) -0.0915(2) Uani 0.0104(4) 4 1 d . . .
Cs1 Cs 0.21675(11) 0.27508(9) 0.1497(2) Uani 0.0099(5) 4 1 d . . .
S3 S 0.3433(2) 0.62129(19) -0.1514(5) Uani 0.0113(8) 4 1 d . . .
S1 S 0.0204(2) 0.67307(18) -0.7508(4) Uani 0.0088(8) 4 1 d . . .
S2 S 0.4167(2) 0.34834(17) 0.7254(4) Uani 0.0106(8) 4 1 d . . .
Mn1 Mn 0 0.5 0 Uani 0.0091(8) 2 1 d . . .
Mn2 Mn 0.5 0.5 0 Uani 0.0070(8) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C2 . . 1.1710(14) ?
N2 Cs1 . . 3.4387(15) ?
N2 Mn2 . . 2.1311(8) ?
N3 C3 . . 1.1653(14) ?
N3 Cs1 . . 3.3051(15) ?
N3 Mn1 . . 2.1893(9) ?
N1 C1 . . 1.1675(14) ?
N1 Cs1 . 3_565 3.1832(17) ?
N1 Mn1 . . 2.1684(8) ?
C2 Cs1 . . 3.4540(17) ?
C2 S2 . . 1.633(3) ?
C1 S1 . . 1.652(3) ?
C3 S3 . . 1.656(3) ?
Cs1 Cs1 . 1_554 5.659(2) ?
Cs1 Cs1 . 1_556 5.659(2) ?
Cs1 S3 . 2_544 3.502(3) ?
Cs1 S3 . 2_545 3.641(3) ?
Cs1 S1 . 2_544 3.609(3) ?
Cs1 S1 . 3_564 3.651(3) ?
Cs1 Mn1 . . 4.0994(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N2 Cs1 . . . 80.96(7) ?
C2 N2 Mn2 . . . 152.12(8) ?
Cs1 N2 Mn2 . . . 118.40(4) ?
C3 N3 Cs1 . . . 115.52(8) ?
C3 N3 Mn1 . . . 149.81(8) ?
Cs1 N3 Mn1 . . . 94.31(4) ?
C1 N1 Cs1 . . 3_565 106.99(8) ?
C1 N1 Mn1 . . . 153.93(9) ?
Cs1 N1 Mn1 3_565 . . 98.20(4) ?
N2 C2 Cs1 . . . 79.48(7) ?
N2 C2 S2 . . . 177.36(13) ?
Cs1 C2 S2 . . . 99.01(10) ?
N1 C1 S1 . . . 179.09(13) ?
N3 C3 S3 . . . 178.14(13) ?
N2 Cs1 N3 . . . 65.43(3) ?
N2 Cs1 N1 . . 3_565 98.22(4) ?
N2 Cs1 C2 . . . 19.56(2) ?
N2 Cs1 Cs1 . . 1_554 98.18(4) ?
N2 Cs1 Cs1 . . 1_556 81.82(3) ?
N2 Cs1 S3 . . 2_544 130.71(7) ?
N2 Cs1 S3 . . 2_545 113.95(6) ?
N2 Cs1 S1 . . 2_544 62.75(5) ?
N2 Cs1 S1 . . 3_564 124.81(5) ?
N2 Cs1 Mn1 . . . 92.86(3) ?
N3 Cs1 N1 . . 3_565 57.59(3) ?
N3 Cs1 C2 . . . 79.44(4) ?
N3 Cs1 Cs1 . . 1_554 71.37(3) ?
N3 Cs1 Cs1 . . 1_556 108.63(4) ?
N3 Cs1 S3 . . 2_544 104.50(6) ?
N3 Cs1 S3 . . 2_545 137.49(6) ?
N3 Cs1 S1 . . 2_544 122.84(6) ?
N3 Cs1 S1 . . 3_564 59.98(5) ?
N3 Cs1 Mn1 . . . 32.18(2) ?
N1 Cs1 C2 3_565 . . 95.96(4) ?
N1 Cs1 Cs1 3_565 . 1_554 111.93(4) ?
N1 Cs1 Cs1 3_565 . 1_556 68.07(3) ?
N1 Cs1 S3 3_565 . 2_544 117.01(6) ?
N1 Cs1 S3 3_565 . 2_545 81.73(6) ?
N1 Cs1 S1 3_565 . 2_544 150.70(6) ?
N1 Cs1 S1 3_565 . 3_564 58.77(5) ?
N1 Cs1 Mn1 3_565 . . 31.570(19) ?
C2 Cs1 Cs1 . . 1_554 116.66(4) ?
C2 Cs1 Cs1 . . 1_556 63.34(3) ?
C2 Cs1 S3 . . 2_544 143.58(7) ?
C2 Cs1 S3 . . 2_545 94.39(5) ?
C2 Cs1 S1 . . 2_544 58.38(5) ?
C2 Cs1 S1 . . 3_564 139.01(6) ?
C2 Cs1 Mn1 . . . 101.14(3) ?
Cs1 Cs1 Cs1 1_554 . 1_556 180 ?
Cs1 Cs1 S3 1_554 . 2_544 38.48(5) ?
Cs1 Cs1 S3 1_554 . 2_545 143.24(5) ?
Cs1 Cs1 S1 1_554 . 2_544 93.60(5) ?
Cs1 Cs1 S1 1_554 . 3_564 57.79(5) ?
Cs1 Cs1 Mn1 1_554 . . 82.11(3) ?
Cs1 Cs1 S3 1_556 . 2_544 141.52(6) ?
Cs1 Cs1 S3 1_556 . 2_545 36.76(4) ?
Cs1 Cs1 S1 1_556 . 2_544 86.40(5) ?
Cs1 Cs1 S1 1_556 . 3_564 122.21(6) ?
Cs1 Cs1 Mn1 1_556 . . 97.89(3) ?
S3 Cs1 S3 2_544 . 2_545 104.76(7) ?
S3 Cs1 S1 2_544 . 2_544 91.84(7) ?
S3 Cs1 S1 2_544 . 3_564 60.85(6) ?
S3 Cs1 Mn1 2_544 . . 99.83(5) ?
S3 Cs1 S1 2_545 . 2_544 86.17(7) ?
S3 Cs1 S1 2_545 . 3_564 111.10(7) ?
S3 Cs1 Mn1 2_545 . . 112.18(6) ?
S1 Cs1 S1 2_544 . 3_564 150.12(7) ?
S1 Cs1 Mn1 2_544 . . 154.52(5) ?
S1 Cs1 Mn1 3_564 . . 40.16(4) ?
C3 S3 Cs1 . . 2_554 112.00(12) ?
C3 S3 Cs1 . . 2_555 85.21(11) ?
Cs1 S3 Cs1 2_554 . 2_555 104.76(7) ?
C1 S1 Cs1 . . 2_554 107.74(11) ?
C1 S1 Cs1 . . 3_564 110.86(12) ?
Cs1 S1 Cs1 2_554 . 3_564 136.52(8) ?
N3 Mn1 N3 . . 3_565 180 ?
N3 Mn1 N1 . . . 88.29(3) ?
N3 Mn1 N1 . . 3_565 91.71(3) ?
N3 Mn1 Cs1 . . . 53.51(3) ?
N3 Mn1 Cs1 . . 3_565 126.49(3) ?
N3 Mn1 N1 3_565 . . 91.71(3) ?
N3 Mn1 N1 3_565 . 3_565 88.29(3) ?
N3 Mn1 Cs1 3_565 . . 126.49(3) ?
N3 Mn1 Cs1 3_565 . 3_565 53.51(3) ?
N1 Mn1 N1 . . 3_565 180 ?
N1 Mn1 Cs1 . . . 129.77(3) ?
N1 Mn1 Cs1 . . 3_565 50.23(3) ?
N1 Mn1 Cs1 3_565 . . 50.23(3) ?
N1 Mn1 Cs1 3_565 . 3_565 129.77(3) ?
Cs1 Mn1 Cs1 . . 3_565 180 ?
N2 Mn2 N2 . . 3_665 180 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2224344'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      24.27 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL), the maximum 2th angle is limited.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.790 Why?
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL), the maximum 2th angle is limited.
;
# Added during the CSD deposition process: Tuesday 07 February 2023 08:46 AM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.8136(5)
_cell_length_b                   13.4916(7)
_cell_length_c                   5.6692(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.346(2)
_cell_angle_gamma                90
_cell_volume                     974.06(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    126
_cell_measurement_theta_min      4.3
_cell_measurement_theta_max      60.9
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             232.996

_exptl_absorpt_coefficient_mu    0.016
_exptl_crystal_description       prism
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      300
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.4551
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            2318
_diffrn_reflns_theta_min         4.51
_diffrn_reflns_theta_max         60.64
_diffrn_reflns_theta_full        24.27
_diffrn_measured_fraction_theta_max 0.66
_diffrn_measured_fraction_theta_full 0.79
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1158
_reflns_number_gt                1046
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0726
_refine_ls_R_factor_all          0.0427
_refine_ls_wR_factor_ref         0.0761
_refine_ls_goodness_of_fit_ref   1.70
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1158
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0016F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0048
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
Cs 5.420 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.42275(8) 0.44064(10) 0.28062(15) Uani 0.0364(5) 4 1 d . . .
N3 N 0.16681(9) 0.50759(11) -0.0445(2) Uani 0.0509(6) 4 1 d . . .
N1 N -0.03062(9) 0.59148(10) -0.31449(16) Uani 0.0420(5) 4 1 d . . .
C2 C 0.42063(10) 0.40457(13) 0.46674(19) Uani 0.0306(6) 4 1 d . . .
C1 C -0.01056(11) 0.62368(13) -0.49270(20) Uani 0.0319(6) 4 1 d . . .
C3 C 0.23974(10) 0.55217(13) -0.0891(2) Uani 0.0368(6) 4 1 d . . .
Cs1 Cs 0.21707(15) 0.27334(20) 0.1494(3) Uani 0.0492(8) 4 1 d . . .
S3 S 0.3406(3) 0.6178(4) -0.1501(6) Uani 0.0460(14) 4 1 d . . .
S1 S 0.0185(3) 0.6698(3) -0.7458(5) Uani 0.0367(12) 4 1 d . . .
S2 S 0.4175(3) 0.3492(3) 0.7203(5) Uani 0.0463(14) 4 1 d . . .
Mn1 Mn 0 0.5 0 Uani 0.0315(13) 2 1 d . . .
Mn2 Mn 0.5 0.5 0 Uani 0.0303(12) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C2 . . 1.1650(16) ?
N2 Cs1 . . 3.487(2) ?
N2 Mn2 . . 2.1213(10) ?
N3 C3 . . 1.1624(19) ?
N3 Cs1 . . 3.384(3) ?
N3 Mn1 . . 2.1821(11) ?
N1 C1 . . 1.1546(16) ?
N1 Cs1 . 3_565 3.226(3) ?
N1 Mn1 . . 2.1682(11) ?
C2 Cs1 . . 3.484(2) ?
C2 S2 . . 1.624(3) ?
C1 S1 . . 1.644(3) ?
C3 S3 . . 1.636(4) ?
Cs1 Cs1 . 1_554 5.669(3) ?
Cs1 Cs1 . 1_556 5.669(3) ?
Cs1 S3 . 2_544 3.535(5) ?
Cs1 S3 . 2_545 3.670(5) ?
Cs1 S1 . 2_544 3.650(4) ?
Cs1 S1 . 3_564 3.661(3) ?
Cs1 Mn1 . . 4.158(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N2 Cs1 . . . 80.22(9) ?
C2 N2 Mn2 . . . 153.70(9) ?
Cs1 N2 Mn2 . . . 119.25(5) ?
C3 N3 Cs1 . . . 115.16(11) ?
C3 N3 Mn1 . . . 150.53(13) ?
Cs1 N3 Mn1 . . . 94.15(6) ?
C1 N1 Cs1 . . 3_565 106.55(11) ?
C1 N1 Mn1 . . . 153.66(12) ?
Cs1 N1 Mn1 3_565 . . 98.96(5) ?
N2 C2 Cs1 . . . 80.54(9) ?
N2 C2 S2 . . . 177.3(2) ?
Cs1 C2 S2 . . . 97.65(15) ?
N1 C1 S1 . . . 179.73(17) ?
N3 C3 S3 . . . 178.4(2) ?
N2 Cs1 N3 . . . 64.98(5) ?
N2 Cs1 N1 . . 3_565 97.97(7) ?
N2 Cs1 C2 . . . 19.24(3) ?
N2 Cs1 Cs1 . . 1_554 97.46(5) ?
N2 Cs1 Cs1 . . 1_556 82.54(4) ?
N2 Cs1 S3 . . 2_544 129.88(9) ?
N2 Cs1 S3 . . 2_545 114.66(8) ?
N2 Cs1 S1 . . 2_544 63.16(7) ?
N2 Cs1 S1 . . 3_564 123.31(10) ?
N2 Cs1 Mn1 . . . 92.30(6) ?
N3 Cs1 N1 . . 3_565 56.34(5) ?
N3 Cs1 C2 . . . 78.34(6) ?
N3 Cs1 Cs1 . . 1_554 72.32(5) ?
N3 Cs1 Cs1 . . 1_556 107.68(6) ?
N3 Cs1 S3 . . 2_544 106.18(9) ?
N3 Cs1 S3 . . 2_545 137.52(10) ?
N3 Cs1 S1 . . 2_544 123.10(9) ?
N3 Cs1 S1 . . 3_564 59.16(7) ?
N3 Cs1 Mn1 . . . 31.57(3) ?
N1 Cs1 C2 3_565 . . 95.68(7) ?
N1 Cs1 Cs1 3_565 . 1_554 111.84(5) ?
N1 Cs1 Cs1 3_565 . 1_556 68.16(4) ?
N1 Cs1 S3 3_565 . 2_544 118.15(8) ?
N1 Cs1 S3 3_565 . 2_545 83.09(8) ?
N1 Cs1 S1 3_565 . 2_544 151.40(8) ?
N1 Cs1 S1 3_565 . 3_564 58.47(6) ?
N1 Cs1 Mn1 3_565 . . 31.01(3) ?
C2 Cs1 Cs1 . . 1_554 115.70(6) ?
C2 Cs1 Cs1 . . 1_556 64.30(4) ?
C2 Cs1 S3 . . 2_544 142.51(9) ?
C2 Cs1 S3 . . 2_545 95.42(7) ?
C2 Cs1 S1 . . 2_544 59.17(7) ?
C2 Cs1 S1 . . 3_564 137.28(10) ?
C2 Cs1 Mn1 . . . 100.21(7) ?
Cs1 Cs1 Cs1 1_554 . 1_556 180 ?
Cs1 Cs1 S3 1_554 . 2_544 38.96(8) ?
Cs1 Cs1 S3 1_554 . 2_545 142.72(9) ?
Cs1 Cs1 S1 1_554 . 2_544 92.70(6) ?
Cs1 Cs1 S1 1_554 . 3_564 57.74(6) ?
Cs1 Cs1 Mn1 1_554 . . 82.54(4) ?
Cs1 Cs1 S3 1_556 . 2_544 141.04(10) ?
Cs1 Cs1 S3 1_556 . 2_545 37.28(7) ?
Cs1 Cs1 S1 1_556 . 2_544 87.30(6) ?
Cs1 Cs1 S1 1_556 . 3_564 122.26(7) ?
Cs1 Cs1 Mn1 1_556 . . 97.46(5) ?
S3 Cs1 S3 2_544 . 2_545 103.76(12) ?
S3 Cs1 S1 2_544 . 2_544 90.08(9) ?
S3 Cs1 S1 2_544 . 3_564 62.54(9) ?
S3 Cs1 Mn1 2_544 . . 101.38(8) ?
S3 Cs1 S1 2_545 . 2_544 85.90(9) ?
S3 Cs1 S1 2_545 . 3_564 112.35(9) ?
S3 Cs1 Mn1 2_545 . . 112.99(8) ?
S1 Cs1 S1 2_544 . 3_564 149.46(9) ?
S1 Cs1 Mn1 2_544 . . 154.30(9) ?
S1 Cs1 Mn1 3_564 . . 39.82(6) ?
C3 S3 Cs1 . . 2_554 112.97(16) ?
C3 S3 Cs1 . . 2_555 85.10(15) ?
Cs1 S3 Cs1 2_554 . 2_555 103.76(13) ?
C1 S1 Cs1 . . 2_554 108.06(13) ?
C1 S1 Cs1 . . 3_564 111.98(15) ?
Cs1 S1 Cs1 2_554 . 3_564 134.51(12) ?
N3 Mn1 N3 . . 3_565 180 ?
N3 Mn1 N1 . . . 88.21(5) ?
N3 Mn1 N1 . . 3_565 91.79(5) ?
N3 Mn1 Cs1 . . . 54.28(5) ?
N3 Mn1 Cs1 . . 3_565 125.72(5) ?
N3 Mn1 N1 3_565 . . 91.79(5) ?
N3 Mn1 N1 3_565 . 3_565 88.21(5) ?
N3 Mn1 Cs1 3_565 . . 125.72(5) ?
N3 Mn1 Cs1 3_565 . 3_565 54.28(5) ?
N1 Mn1 N1 . . 3_565 180 ?
N1 Mn1 Cs1 . . . 129.97(4) ?
N1 Mn1 Cs1 . . 3_565 50.03(4) ?
N1 Mn1 Cs1 3_565 . . 50.03(4) ?
N1 Mn1 Cs1 3_565 . 3_565 129.97(4) ?
Cs1 Mn1 Cs1 . . 3_565 180 ?
N2 Mn2 N2 . . 3_665 180 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_comjce6
_database_code_depnum_ccdc_archive 'CCDC 2224065'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;University of Nottingham
France
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Caesium cobalt trithiocyanate'
_chemical_formula_moiety         'C6 Co2 N6 S6, 2(Cs)'
_chemical_formula_sum            'C6 Co2 Cs2 N6 S6'
_chemical_formula_weight         732.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.61030(10)
_cell_length_b                   13.2395(2)
_cell_length_c                   5.57860(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.4450(10)
_cell_angle_gamma                90
_cell_volume                     925.48(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    119.99(19)
_cell_measurement_theta_max      72.7520
_cell_measurement_theta_min      6.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    50.611
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    .
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.881
_diffrn_reflns_theta_min         4.859
_diffrn_ambient_temperature      119.99(19)
_diffrn_detector_area_resol_mean 5.2349
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'GV1000, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1809
_reflns_number_total             1847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.043
_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)+(0.0303P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Cs1 Cs 0.71662(2) 0.27268(2) 0.15199(3) 0.01521(8) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.000000 0.00892(13) Uani 1 2 d S . P . .
Co1 Co 0.000000 0.500000 0.000000 0.00886(13) Uani 1 2 d S . P . .
S2 S 0.48220(4) 0.33431(4) 0.75362(11) 0.01191(13) Uani 1 1 d . . . . .
S1 S -0.08125(5) 0.35327(4) 0.73267(12) 0.01416(13) Uani 1 1 d . . . . .
S3 S 0.15389(4) 0.38585(4) 0.14569(12) 0.01458(14) Uani 1 1 d . . . . .
N1 N -0.07444(16) 0.44077(15) 0.2760(4) 0.0122(4) Uani 1 1 d . . . . .
N2 N 0.52836(17) 0.41161(15) 0.3082(4) 0.0132(4) Uani 1 1 d . . . . .
N3 N 0.33741(17) 0.49041(16) 0.0409(4) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.50996(18) 0.37963(16) 0.4919(5) 0.0106(5) Uani 1 1 d . . . . .
C3 C 0.26071(19) 0.44943(17) 0.0857(5) 0.0121(5) Uani 1 1 d . . . . .
C1 C -0.07782(17) 0.40634(17) 0.4662(5) 0.0100(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 S2 3.6218(6) 4_665 ?
Cs1 S2 3.5873(6) 1_554 ?
Cs1 S1 3.8007(6) 1_654 ?
Cs1 S1 4.0342(7) 1_655 ?
Cs1 S3 3.5365(6) 4_665 ?
Cs1 S3 3.6202(7) 4_666 ?
Cs1 N1 3.459(2) 1_655 ?
Cs1 N2 3.200(2) . ?
Cs1 N3 3.361(2) 3_665 ?
Cs1 C2 3.675(2) . ?
Cs1 C3 3.809(2) 4_666 ?
Cs1 C1 3.450(2) 1_655 ?
Co2 S2 2.5851(6) 3_666 ?
Co2 S2 2.5851(6) 1_554 ?
Co2 N2 2.077(2) . ?
Co2 N2 2.077(2) 3_665 ?
Co2 N3 2.092(2) 3_665 ?
Co2 N3 2.092(2) . ?
Co1 S1 2.5894(6) 3_566 ?
Co1 S1 2.5894(6) 1_554 ?
Co1 S3 2.5212(6) 3_565 ?
Co1 S3 2.5212(6) . ?
Co1 N1 2.047(2) . ?
Co1 N1 2.047(2) 3_565 ?
S2 C2 1.652(3) . ?
S1 C1 1.649(3) . ?
S3 C3 1.654(2) . ?
N1 C1 1.160(3) . ?
N2 C2 1.156(3) . ?
N3 C3 1.160(3) . ?

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
S2 Cs1 S2 150.359(18) 1_554 4_665 ?
S2 Cs1 S1 147.113(13) 1_554 1_655 ?
S2 Cs1 S1 59.201(13) 4_665 1_655 ?
S2 Cs1 S1 62.220(13) 4_665 1_654 ?
S2 Cs1 S1 96.765(14) 1_554 1_654 ?
S2 Cs1 S3 111.587(13) 1_554 4_666 ?
S2 Cs1 C2 69.47(4) 1_554 . ?
S2 Cs1 C2 140.07(4) 4_665 . ?
S2 Cs1 C3 62.11(4) 4_665 4_666 ?
S2 Cs1 C3 128.35(4) 1_554 4_666 ?
S1 Cs1 S1 90.748(13) 1_654 1_655 ?
S1 Cs1 C3 123.20(4) 1_654 4_666 ?
S3 Cs1 S2 86.065(13) 4_666 4_665 ?
S3 Cs1 S2 62.953(13) 4_665 1_554 ?
S3 Cs1 S2 90.742(14) 4_665 4_665 ?
S3 Cs1 S1 148.203(14) 4_666 1_654 ?
S3 Cs1 S1 149.632(13) 4_665 1_655 ?
S3 Cs1 S1 73.428(13) 4_666 1_655 ?
S3 Cs1 S1 77.315(14) 4_665 1_654 ?
S3 Cs1 S3 102.423(15) 4_665 4_666 ?
S3 Cs1 C2 66.58(4) 4_666 . ?
S3 Cs1 C2 122.20(4) 4_665 . ?
S3 Cs1 C3 93.02(4) 4_665 4_666 ?
S3 Cs1 C3 25.57(4) 4_666 4_666 ?
N1 Cs1 S2 63.26(4) 1_655 4_665 ?
N1 Cs1 S2 122.26(4) 1_655 1_554 ?
N1 Cs1 S1 43.18(4) 1_655 1_655 ?
N1 Cs1 S1 52.71(4) 1_655 1_654 ?
N1 Cs1 S3 116.58(4) 1_655 4_666 ?
N1 Cs1 S3 129.70(4) 1_655 4_665 ?
N1 Cs1 C2 102.55(5) 1_655 . ?
N1 Cs1 C3 108.43(5) 1_655 4_666 ?
N2 Cs1 S2 152.04(4) . 4_665 ?
N2 Cs1 S2 56.84(4) . 1_554 ?
N2 Cs1 S1 125.13(4) . 1_654 ?
N2 Cs1 S1 92.89(4) . 1_655 ?
N2 Cs1 S3 116.89(4) . 4_665 ?
N2 Cs1 S3 83.91(4) . 4_666 ?
N2 Cs1 N1 98.48(5) . 1_655 ?
N2 Cs1 N3 54.61(5) . 3_665 ?
N2 Cs1 C2 17.69(6) . . ?
N2 Cs1 C3 109.31(5) . 4_666 ?
N2 Cs1 C1 96.02(5) . 1_655 ?
N3 Cs1 S2 57.72(4) 3_665 1_554 ?
N3 Cs1 S2 124.46(4) 3_665 4_665 ?
N3 Cs1 S1 70.54(4) 3_665 1_654 ?
N3 Cs1 S1 95.59(4) 3_665 1_655 ?
N3 Cs1 S3 136.96(4) 3_665 4_666 ?
N3 Cs1 S3 106.20(4) 3_665 4_665 ?
N3 Cs1 N1 65.55(5) 3_665 1_655 ?
N3 Cs1 C2 71.07(5) 3_665 . ?
N3 Cs1 C3 159.03(6) 3_665 4_666 ?
N3 Cs1 C1 78.33(6) 3_665 1_655 ?
C2 Cs1 S1 84.52(4) . 1_655 ?
C2 Cs1 S1 140.62(4) . 1_654 ?
C2 Cs1 C3 91.78(5) . 4_666 ?
C3 Cs1 S1 70.13(4) 4_666 1_655 ?
C1 Cs1 S2 59.49(4) 1_655 4_665 ?
C1 Cs1 S2 135.89(4) 1_655 1_554 ?
C1 Cs1 S1 69.59(4) 1_655 1_654 ?
C1 Cs1 S1 23.86(4) 1_655 1_655 ?
C1 Cs1 S3 97.28(4) 1_655 4_666 ?
C1 Cs1 S3 142.95(4) 1_655 4_665 ?
C1 Cs1 N1 19.33(6) 1_655 1_655 ?
C1 Cs1 C2 94.36(5) 1_655 . ?
C1 Cs1 C3 91.46(6) 1_655 4_666 ?
Cs1 Co2 Cs1 180.0 3_665 . ?
S2 Co2 Cs1 60.118(13) 3_666 3_665 ?
S2 Co2 Cs1 119.883(13) 3_666 . ?
S2 Co2 Cs1 60.117(13) 1_554 . ?
S2 Co2 Cs1 119.882(13) 1_554 3_665 ?
S2 Co2 S2 180.00(3) 3_666 1_554 ?
N2 Co2 Cs1 50.56(6) 3_665 3_665 ?
N2 Co2 Cs1 50.56(6) . . ?
N2 Co2 Cs1 129.44(6) 3_665 . ?
N2 Co2 Cs1 129.44(6) . 3_665 ?
N2 Co2 S2 92.37(6) . 3_666 ?
N2 Co2 S2 92.37(6) 3_665 1_554 ?
N2 Co2 S2 87.63(6) . 1_554 ?
N2 Co2 S2 87.63(6) 3_665 3_666 ?
N2 Co2 N2 180.0 3_665 . ?
N2 Co2 N3 87.44(9) 3_665 3_665 ?
N2 Co2 N3 87.44(9) . . ?
N2 Co2 N3 92.56(9) . 3_665 ?
N2 Co2 N3 92.56(9) 3_665 . ?
N3 Co2 Cs1 55.05(6) 3_665 . ?
N3 Co2 Cs1 124.95(6) 3_665 3_665 ?
N3 Co2 Cs1 55.05(6) . 3_665 ?
N3 Co2 Cs1 124.95(6) . . ?
N3 Co2 S2 91.21(6) 3_665 1_554 ?
N3 Co2 S2 88.79(6) 3_665 3_666 ?
N3 Co2 S2 91.21(6) . 3_666 ?
N3 Co2 S2 88.79(6) . 1_554 ?
N3 Co2 N3 180.00(11) . 3_665 ?
S1 Co1 S1 180.0 3_566 1_554 ?
S3 Co1 S1 88.65(2) . 1_554 ?
S3 Co1 S1 91.35(2) 3_565 1_554 ?
S3 Co1 S1 91.35(2) . 3_566 ?
S3 Co1 S1 88.65(2) 3_565 3_566 ?
S3 Co1 S3 180.0 3_565 . ?
N1 Co1 S1 92.25(6) . 3_566 ?
N1 Co1 S1 92.25(6) 3_565 1_554 ?
N1 Co1 S1 87.75(6) . 1_554 ?
N1 Co1 S1 87.75(6) 3_565 3_566 ?
N1 Co1 S3 85.94(6) . . ?
N1 Co1 S3 85.94(6) 3_565 3_565 ?
N1 Co1 S3 94.06(6) . 3_565 ?
N1 Co1 S3 94.06(6) 3_565 . ?
N1 Co1 N1 180.0 3_565 . ?
Cs1 S2 Cs1 133.728(17) 1_556 4_566 ?
Co2 S2 Cs1 116.022(18) 1_556 4_566 ?
Co2 S2 Cs1 81.214(16) 1_556 1_556 ?
C2 S2 Cs1 112.86(8) . 1_556 ?
C2 S2 Cs1 106.72(9) . 4_566 ?
C2 S2 Co2 98.47(8) . 1_556 ?
Cs1 S1 Cs1 90.748(13) 1_456 1_455 ?
Co1 S1 Cs1 96.053(18) 1_556 1_456 ?
Co1 S1 Cs1 146.55(2) 1_556 1_455 ?
C1 S1 Cs1 139.61(8) . 1_456 ?
C1 S1 Cs1 57.79(8) . 1_455 ?
C1 S1 Co1 98.67(8) . 1_556 ?
Cs1 S3 Cs1 102.422(15) 4_566 4_565 ?
Co1 S3 Cs1 135.10(2) . 4_566 ?
Co1 S3 Cs1 109.17(2) . 4_565 ?
C3 S3 Cs1 83.60(9) . 4_565 ?
C3 S3 Cs1 110.45(9) . 4_566 ?
C3 S3 Co1 104.15(9) . . ?
Co1 N1 Cs1 119.95(9) . 1_455 ?
C1 N1 Cs1 79.91(15) . 1_455 ?
C1 N1 Co1 154.89(19) . . ?
Co2 N2 Cs1 99.35(8) . . ?
C2 N2 Cs1 105.05(16) . . ?
C2 N2 Co2 155.08(19) . . ?
Co2 N3 Cs1 94.26(7) . 3_665 ?
C3 N3 Cs1 111.18(17) . 3_665 ?
C3 N3 Co2 154.51(19) . . ?
S2 C2 Cs1 123.30(10) . . ?
N2 C2 Cs1 57.26(14) . . ?
N2 C2 S2 179.3(2) . . ?
S3 C3 Cs1 70.83(8) . 4_565 ?
N3 C3 Cs1 106.87(18) . 4_565 ?
N3 C3 S3 177.3(2) . . ?
S1 C1 Cs1 98.35(9) . 1_455 ?
N1 C1 Cs1 80.77(15) . 1_455 ?
N1 C1 S1 177.9(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
Cs1 S2 C2 Cs1 42.91(13) 1_556 . . . ?
Cs1 S2 C2 Cs1 -112.58(9) 4_566 . . . ?
Cs1 S1 C1 Cs1 -44.23(14) 1_456 . . 1_455 ?
Cs1 S3 C3 Cs1 100.91(4) 4_566 . . 4_565 ?
Cs1 N3 C3 Cs1 116.81(10) 3_665 . . 4_565 ?
Co2 S2 C2 Cs1 126.89(9) 1_556 . . . ?
Co2 N2 C2 Cs1 167.9(5) . . . . ?
Co2 N3 C3 Cs1 -59.4(6) . . . 4_565 ?
Co1 S1 C1 Cs1 -154.35(4) 1_556 . . 1_455 ?
Co1 S3 C3 Cs1 -108.21(3) . . . 4_565 ?
Co1 N1 C1 Cs1 -144.6(4) . . . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_I_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2224087'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      55.15 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL ), the maximum 2th angle is limited.
;
# Added during the CSD deposition process: Tuesday 07 February 2023 01:33 PM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.7463(3)
_cell_length_b                   13.2447(3)
_cell_length_c                   5.65400(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.8382(16)
_cell_angle_gamma                90
_cell_volume                     949.56(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    558
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      62.025
_cell_measurement_temperature    13
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.5327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             232.996

_exptl_absorpt_coefficient_mu    0.017
_exptl_crystal_description       prism
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      13
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.4551
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            5513
_diffrn_reflns_theta_min         4.56
_diffrn_reflns_theta_max         60.65
_diffrn_reflns_theta_full        55.15
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0062
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1656
_reflns_number_gt                1649
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0967
_refine_ls_R_factor_all          0.0351
_refine_ls_wR_factor_ref         0.0968
_refine_ls_goodness_of_fit_ref   3.60
_refine_ls_goodness_of_fit_gt    3.61
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1656
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.000625F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0082
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
Cs 5.420 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.41929(6) 0.44300(6) 0.28345(15) Uani 0.0096(3) 4 1 d . . .
N3 N 0.16790(6) 0.50635(6) -0.04808(16) Uani 0.0109(3) 4 1 d . . .
N1 N -0.03042(6) 0.59179(6) -0.31685(15) Uani 0.0096(3) 4 1 d . . .
C2 C 0.41770(9) 0.40547(8) 0.4704(2) Uani 0.0085(4) 4 1 d . . .
C1 C -0.00996(9) 0.62502(9) -0.4972(2) Uani 0.0085(4) 4 1 d . . .
C3 C 0.24132(9) 0.55240(8) -0.0915(2) Uani 0.0083(4) 4 1 d . . .
Cs1 Cs 0.21686(10) 0.27527(10) 0.1496(2) Uani 0.0066(4) 4 1 d . . .
S3 S 0.3430(2) 0.6213(2) -0.1508(5) Uani 0.0086(8) 4 1 d . . .
S1 S 0.02043(19) 0.67321(19) -0.7499(5) Uani 0.0080(7) 4 1 d . . .
S2 S 0.41694(20) 0.34813(18) 0.7260(5) Uani 0.0075(8) 4 1 d . . .
Mn1 Mn 0 0.5 0 Uani 0.0057(8) 2 1 d . . .
Mn2 Mn 0.5 0.5 0 Uani 0.0047(8) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C2 . . 1.1702(14) ?
N2 Cs1 . . 3.4306(15) ?
N2 Mn2 . . 2.1288(9) ?
N3 C3 . . 1.1639(14) ?
N3 Cs1 . . 3.2960(15) ?
N3 Mn1 . . 2.1862(8) ?
N1 C1 . . 1.1645(14) ?
N1 Cs1 . 3_565 3.1778(16) ?
N1 Mn1 . . 2.1671(8) ?
C2 Cs1 . . 3.4457(17) ?
C2 S2 . . 1.633(3) ?
C1 S1 . . 1.646(3) ?
C3 S3 . . 1.647(3) ?
Cs1 Cs1 . 1_554 5.654(2) ?
Cs1 Cs1 . 1_556 5.654(2) ?
Cs1 S3 . 2_544 3.501(3) ?
Cs1 S3 . 2_545 3.635(3) ?
Cs1 S1 . 2_544 3.602(3) ?
Cs1 S1 . 3_564 3.651(3) ?
Cs1 Mn1 . . 4.0914(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N2 Cs1 . . . 80.93(7) ?
C2 N2 Mn2 . . . 152.23(8) ?
Cs1 N2 Mn2 . . . 118.28(4) ?
C3 N3 Cs1 . . . 115.44(7) ?
C3 N3 Mn1 . . . 149.84(8) ?
Cs1 N3 Mn1 . . . 94.36(4) ?
C1 N1 Cs1 . . 3_565 106.98(8) ?
C1 N1 Mn1 . . . 154.01(8) ?
Cs1 N1 Mn1 3_565 . . 98.12(4) ?
N2 C2 Cs1 . . . 79.47(7) ?
N2 C2 S2 . . . 177.36(13) ?
Cs1 C2 S2 . . . 99.33(10) ?
N1 C1 S1 . . . 179.07(13) ?
N3 C3 S3 . . . 177.96(14) ?
N2 Cs1 N3 . . . 65.52(3) ?
N2 Cs1 N1 . . 3_565 98.28(4) ?
N2 Cs1 C2 . . . 19.59(2) ?
N2 Cs1 Cs1 . . 1_554 98.28(3) ?
N2 Cs1 Cs1 . . 1_556 81.72(3) ?
N2 Cs1 S3 . . 2_544 130.72(6) ?
N2 Cs1 S3 . . 2_545 113.84(6) ?
N2 Cs1 S1 . . 2_544 62.74(5) ?
N2 Cs1 S1 . . 3_564 124.93(6) ?
N2 Cs1 Mn1 . . . 92.96(3) ?
N3 Cs1 N1 . . 3_565 57.65(3) ?
N3 Cs1 C2 . . . 79.55(4) ?
N3 Cs1 Cs1 . . 1_554 71.35(3) ?
N3 Cs1 Cs1 . . 1_556 108.65(4) ?
N3 Cs1 S3 . . 2_544 104.45(6) ?
N3 Cs1 S3 . . 2_545 137.55(6) ?
N3 Cs1 S1 . . 2_544 122.87(6) ?
N3 Cs1 S1 . . 3_564 60.01(5) ?
N3 Cs1 Mn1 . . . 32.194(19) ?
N1 Cs1 C2 3_565 . . 95.97(4) ?
N1 Cs1 Cs1 3_565 . 1_554 111.94(4) ?
N1 Cs1 Cs1 3_565 . 1_556 68.06(3) ?
N1 Cs1 S3 3_565 . 2_544 117.01(6) ?
N1 Cs1 S3 3_565 . 2_545 81.74(5) ?
N1 Cs1 S1 3_565 . 2_544 150.74(6) ?
N1 Cs1 S1 3_565 . 3_564 58.88(5) ?
N1 Cs1 Mn1 3_565 . . 31.626(19) ?
C2 Cs1 Cs1 . . 1_554 116.80(4) ?
C2 Cs1 Cs1 . . 1_556 63.20(3) ?
C2 Cs1 S3 . . 2_544 143.61(6) ?
C2 Cs1 S3 . . 2_545 94.25(5) ?
C2 Cs1 S1 . . 2_544 58.40(5) ?
C2 Cs1 S1 . . 3_564 139.17(6) ?
C2 Cs1 Mn1 . . . 101.24(4) ?
Cs1 Cs1 Cs1 1_554 . 1_556 180 ?
Cs1 Cs1 S3 1_554 . 2_544 38.43(5) ?
Cs1 Cs1 S3 1_554 . 2_545 143.22(5) ?
Cs1 Cs1 S1 1_554 . 2_544 93.60(5) ?
Cs1 Cs1 S1 1_554 . 3_564 57.67(5) ?
Cs1 Cs1 Mn1 1_554 . . 82.07(3) ?
Cs1 Cs1 S3 1_556 . 2_544 141.57(6) ?
Cs1 Cs1 S3 1_556 . 2_545 36.78(5) ?
Cs1 Cs1 S1 1_556 . 2_544 86.40(5) ?
Cs1 Cs1 S1 1_556 . 3_564 122.33(6) ?
Cs1 Cs1 Mn1 1_556 . . 97.93(3) ?
S3 Cs1 S3 2_544 . 2_545 104.79(7) ?
S3 Cs1 S1 2_544 . 2_544 91.78(7) ?
S3 Cs1 S1 2_544 . 3_564 60.74(6) ?
S3 Cs1 Mn1 2_544 . . 99.78(5) ?
S3 Cs1 S1 2_545 . 2_544 86.12(7) ?
S3 Cs1 S1 2_545 . 3_564 111.17(7) ?
S3 Cs1 Mn1 2_545 . . 112.23(5) ?
S1 Cs1 S1 2_544 . 3_564 149.98(7) ?
S1 Cs1 Mn1 2_544 . . 154.58(6) ?
S1 Cs1 Mn1 3_564 . . 40.22(4) ?
C3 S3 Cs1 . . 2_554 112.02(12) ?
C3 S3 Cs1 . . 2_555 85.42(11) ?
Cs1 S3 Cs1 2_554 . 2_555 104.79(7) ?
C1 S1 Cs1 . . 2_554 107.81(11) ?
C1 S1 Cs1 . . 3_564 110.88(11) ?
Cs1 S1 Cs1 2_554 . 3_564 136.51(8) ?
N3 Mn1 N3 . . 3_565 180 ?
N3 Mn1 N1 . . . 88.32(3) ?
N3 Mn1 N1 . . 3_565 91.68(3) ?
N3 Mn1 Cs1 . . . 53.44(3) ?
N3 Mn1 Cs1 . . 3_565 126.56(3) ?
N3 Mn1 N1 3_565 . . 91.68(3) ?
N3 Mn1 N1 3_565 . 3_565 88.32(3) ?
N3 Mn1 Cs1 3_565 . . 126.56(3) ?
N3 Mn1 Cs1 3_565 . 3_565 53.44(3) ?
N1 Mn1 N1 . . 3_565 180 ?
N1 Mn1 Cs1 . . . 129.74(3) ?
N1 Mn1 Cs1 . . 3_565 50.26(3) ?
N1 Mn1 Cs1 3_565 . . 50.26(3) ?
N1 Mn1 Cs1 3_565 . 3_565 129.74(3) ?
Cs1 Mn1 Cs1 . . 3_565 180 ?
N2 Mn2 N2 . . 3_665 180 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2224089'
loop_
_audit_author_name
_audit_author_address
'Madeleine Geers'
;University of Nottingham
France
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      55.15 Degree
RESPONSE: Due to the instrumental configuration of the D19 Diffractometer (ILL ), the maximum 2th angle is limited.
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom Mn2             has ADP max/min Ratio .....        3.8 oblate
RESPONSE: Due to manganese having a negative coherent cross-section for neutrons.
;
# Added during the CSD deposition process: Friday 02 December 2022 04:09 PM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Caesium manganese trithiocyanate'
_chemical_name_common            ?
_chemical_formula_moiety         'C6 Mn2 N6 S6, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 Cs2 Mn2 N6 S6'
_chemical_formula_weight         724.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.7469(3)
_cell_length_b                   13.2457(3)
_cell_length_c                   5.65420(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.8446(16)
_cell_angle_gamma                90
_cell_volume                     949.70(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    126
_cell_measurement_theta_min      4.3
_cell_measurement_theta_max      60.9
_cell_measurement_temperature    20
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.5323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             232.996

_exptl_absorpt_coefficient_mu    0.017
_exptl_crystal_description       prism
_exptl_crystal_size_max          6.3
_exptl_crystal_size_mid          2.6
_exptl_crystal_size_min          1.1
_exptl_crystal_size_rad          3
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      20
_diffrn_source_power             55MW
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_radiation_wavelength     1.4551
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            5516
_diffrn_reflns_theta_min         4.56
_diffrn_reflns_theta_max         60.65
_diffrn_reflns_theta_full        55.15
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0062
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1656
_reflns_number_gt                1649
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_gt          0.1081
_refine_ls_R_factor_all          0.0367
_refine_ls_wR_factor_ref         0.1084
_refine_ls_goodness_of_fit_ref   2.97
_refine_ls_goodness_of_fit_gt    2.97
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1656
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.001225F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
Cs 5.420 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
S 2.847 International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.41937(6) 0.44305(6) 0.28355(15) Uani 0.0099(4) 4 1 d . . .
N3 N 0.16794(7) 0.50632(6) -0.04794(16) Uani 0.0114(4) 4 1 d . . .
N1 N -0.03048(7) 0.59175(6) -0.31685(16) Uani 0.0101(4) 4 1 d . . .
C2 C 0.41766(9) 0.40551(8) 0.4705(2) Uani 0.0089(4) 4 1 d . . .
C1 C -0.01003(9) 0.62498(9) -0.4975(2) Uani 0.0089(5) 4 1 d . . .
C3 C 0.24138(9) 0.55253(9) -0.0915(2) Uani 0.0087(4) 4 1 d . . .
Cs1 Cs 0.21672(11) 0.27535(10) 0.1494(3) Uani 0.0072(5) 4 1 d . . .
S3 S 0.3433(2) 0.6215(2) -0.1505(5) Uani 0.0090(8) 4 1 d . . .
S1 S 0.02030(19) 0.6733(2) -0.7500(5) Uani 0.0083(8) 4 1 d . . .
S2 S 0.4171(2) 0.34818(19) 0.7255(5) Uani 0.0077(8) 4 1 d . . .
Mn1 Mn 0 0.5 0 Uani 0.0060(8) 2 1 d . . .
Mn2 Mn 0.5 0.5 0 Uani 0.0050(8) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C2 . . 1.1700(15) ?
N2 Cs1 . . 3.4326(16) ?
N2 Mn2 . . 2.1287(9) ?
N3 C3 . . 1.1656(15) ?
N3 Cs1 . . 3.2936(16) ?
N3 Mn1 . . 2.1868(9) ?
N1 C1 . . 1.1661(15) ?
N1 Cs1 . 3_565 3.1762(16) ?
N1 Mn1 . . 2.1668(9) ?
C2 Cs1 . . 3.4469(17) ?
C2 S2 . . 1.630(3) ?
C1 S1 . . 1.646(3) ?
C3 S3 . . 1.649(3) ?
Cs1 Cs1 . 1_554 5.654(2) ?
Cs1 Cs1 . 1_556 5.654(2) ?
Cs1 S3 . 2_544 3.501(3) ?
Cs1 S3 . 2_545 3.635(3) ?
Cs1 S1 . 2_544 3.605(3) ?
Cs1 S1 . 3_564 3.647(3) ?
Cs1 Mn1 . . 4.0893(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N2 Cs1 . . . 80.90(7) ?
C2 N2 Mn2 . . . 152.34(8) ?
Cs1 N2 Mn2 . . . 118.23(4) ?
C3 N3 Cs1 . . . 115.56(8) ?
C3 N3 Mn1 . . . 149.73(8) ?
Cs1 N3 Mn1 . . . 94.35(4) ?
C1 N1 Cs1 . . 3_565 107.01(8) ?
C1 N1 Mn1 . . . 154.00(8) ?
Cs1 N1 Mn1 3_565 . . 98.10(4) ?
N2 C2 Cs1 . . . 79.52(7) ?
N2 C2 S2 . . . 177.24(14) ?
Cs1 C2 S2 . . . 99.37(10) ?
N1 C1 S1 . . . 178.96(14) ?
N3 C3 S3 . . . 178.04(14) ?
N2 Cs1 N3 . . . 65.53(3) ?
N2 Cs1 N1 . . 3_565 98.28(4) ?
N2 Cs1 C2 . . . 19.58(3) ?
N2 Cs1 Cs1 . . 1_554 98.30(4) ?
N2 Cs1 Cs1 . . 1_556 81.70(3) ?
N2 Cs1 S3 . . 2_544 130.73(7) ?
N2 Cs1 S3 . . 2_545 113.82(6) ?
N2 Cs1 S1 . . 2_544 62.68(5) ?
N2 Cs1 S1 . . 3_564 125.01(6) ?
N2 Cs1 Mn1 . . . 92.99(3) ?
N3 Cs1 N1 . . 3_565 57.67(3) ?
N3 Cs1 C2 . . . 79.53(4) ?
N3 Cs1 Cs1 . . 1_554 71.37(3) ?
N3 Cs1 Cs1 . . 1_556 108.63(4) ?
N3 Cs1 S3 . . 2_544 104.46(6) ?
N3 Cs1 S3 . . 2_545 137.52(6) ?
N3 Cs1 S1 . . 2_544 122.82(6) ?
N3 Cs1 S1 . . 3_564 60.09(5) ?
N3 Cs1 Mn1 . . . 32.223(19) ?
N1 Cs1 C2 3_565 . . 95.95(4) ?
N1 Cs1 Cs1 3_565 . 1_554 111.97(4) ?
N1 Cs1 Cs1 3_565 . 1_556 68.03(3) ?
N1 Cs1 S3 3_565 . 2_544 117.02(6) ?
N1 Cs1 S3 3_565 . 2_545 81.69(6) ?
N1 Cs1 S1 3_565 . 2_544 150.68(6) ?
N1 Cs1 S1 3_565 . 3_564 58.94(5) ?
N1 Cs1 Mn1 3_565 . . 31.64(2) ?
C2 Cs1 Cs1 . . 1_554 116.81(4) ?
C2 Cs1 Cs1 . . 1_556 63.19(3) ?
C2 Cs1 S3 . . 2_544 143.63(7) ?
C2 Cs1 S3 . . 2_545 94.24(6) ?
C2 Cs1 S1 . . 2_544 58.35(5) ?
C2 Cs1 S1 . . 3_564 139.22(6) ?
C2 Cs1 Mn1 . . . 101.24(4) ?
Cs1 Cs1 Cs1 1_554 . 1_556 180 ?
Cs1 Cs1 S3 1_554 . 2_544 38.42(5) ?
Cs1 Cs1 S3 1_554 . 2_545 143.23(6) ?
Cs1 Cs1 S1 1_554 . 2_544 93.62(6) ?
Cs1 Cs1 S1 1_554 . 3_564 57.67(5) ?
Cs1 Cs1 Mn1 1_554 . . 82.08(3) ?
Cs1 Cs1 S3 1_556 . 2_544 141.58(6) ?
Cs1 Cs1 S3 1_556 . 2_545 36.77(5) ?
Cs1 Cs1 S1 1_556 . 2_544 86.38(5) ?
Cs1 Cs1 S1 1_556 . 3_564 122.33(6) ?
Cs1 Cs1 Mn1 1_556 . . 97.92(3) ?
S3 Cs1 S3 2_544 . 2_545 104.81(7) ?
S3 Cs1 S1 2_544 . 2_544 91.84(7) ?
S3 Cs1 S1 2_544 . 3_564 60.69(6) ?
S3 Cs1 Mn1 2_544 . . 99.77(5) ?
S3 Cs1 S1 2_545 . 2_544 86.15(7) ?
S3 Cs1 S1 2_545 . 3_564 111.12(7) ?
S3 Cs1 Mn1 2_545 . . 112.19(6) ?
S1 Cs1 S1 2_544 . 3_564 149.99(8) ?
S1 Cs1 Mn1 2_544 . . 154.56(6) ?
S1 Cs1 Mn1 3_564 . . 40.26(4) ?
C3 S3 Cs1 . . 2_554 111.93(12) ?
C3 S3 Cs1 . . 2_555 85.43(12) ?
Cs1 S3 Cs1 2_554 . 2_555 104.81(8) ?
C1 S1 Cs1 . . 2_554 107.81(12) ?
C1 S1 Cs1 . . 3_564 110.88(12) ?
Cs1 S1 Cs1 2_554 . 3_564 136.57(9) ?
N3 Mn1 N3 . . 3_565 180 ?
N3 Mn1 N1 . . . 88.36(3) ?
N3 Mn1 N1 . . 3_565 91.64(3) ?
N3 Mn1 Cs1 . . . 53.43(3) ?
N3 Mn1 Cs1 . . 3_565 126.57(3) ?
N3 Mn1 N1 3_565 . . 91.64(3) ?
N3 Mn1 N1 3_565 . 3_565 88.36(3) ?
N3 Mn1 Cs1 3_565 . . 126.57(3) ?
N3 Mn1 Cs1 3_565 . 3_565 53.43(3) ?
N1 Mn1 N1 . . 3_565 180 ?
N1 Mn1 Cs1 . . . 129.74(3) ?
N1 Mn1 Cs1 . . 3_565 50.26(3) ?
N1 Mn1 Cs1 3_565 . . 50.26(3) ?
N1 Mn1 Cs1 3_565 . 3_565 129.74(3) ?
Cs1 Mn1 Cs1 . . 3_565 180 ?
N2 Mn2 N2 . . 3_665 180 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    Hygroscopic,Deliquescent
_exptl_crystal_preparation       'Magnetic properties'
