# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Et2NH2
_database_code_depnum_ccdc_archive 'CCDC 1035816'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_chemical_name_mineral           
;
Et2NH2
;
#Copy this section from PLATON
#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo2 S4, 0.32(C4 H12 N1)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     '(C4 H12 NH2)0.32 Mo2 S4'
_chemical_formula_sum            'C1.28	H3.84 Mo2 N0.32 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         343.89
_chemical_compound_source        'see text'

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'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 ' 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'

# 6. CRYSTAL DATA (replace F000 and xyz with PLATON data, fill exp. details)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

_cell_length_a                   5.7097(13)
_cell_length_b                   3.2187(8)
_cell_length_c                   10.017(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     184.09(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298

_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             162
_exptl_absorpt_coefficient_mu    37.619

_diffrn_radiation_wavelength     1.540596

_pd_spec_mounting                
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission # options are reflection
# or transmission

_pd_spec_shape                   flat_sheet # options are cylinder
# flat_sheet OR irregular

_pd_char_particle_morphology     round
_pd_char_colour                  black # use ICDD colour descriptions

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  1.9(3)
 t =  1.0(8)
;
#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_number_of_points        10833
_pd_meas_2theta_range_min        6.498468
_pd_meas_2theta_range_max        120.004830
_pd_meas_2theta_range_inc        0.010479
#===============================================================================

# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     pseudo-Voigt
#EDIT!
_pd_proc_ls_background_function  
;
17 th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;

00l lines were scaled by scale factor:

The coefficients used were:

sc00l  6.38706`_0.07259	

;

_pd_proc_ls_prof_R_factor        0.03551
_pd_proc_ls_prof_wR_factor       0.04543
_pd_proc_ls_prof_wR_expected     0.01162
_refine_ls_goodness_of_fit_all   3.909
_refine_ls_R_I_factor            0.0194

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     58
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        6.498468
_pd_proc_2theta_range_max        120.004830
_pd_proc_2theta_range_inc        0.010479
_pd_proc_wavelength              1.540596

_pd_block_diffractogram_id       Et2NH2d


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uiso 0.00000 0.00000 -0.0099(4) 1.000 0.013(2) . . . .
Mo2 Mo Uiso 0.4131(4) 0.506(3) 0.00099(4) 1.000 0.013(2) . . . .
S1 S Uiso 0.7863(8) 0.519(5) 0.1136(4) 1.000 0.037(2) . . . .
S2 S Uiso 0.2796(9) 0.004(12) 0.1682(3) 1.000 0.037(2) . . . .
S3 S Uiso 0.6256(8) -0.014(5) -0.1136(4) 1.000 0.037(2) . . . .
S4 S Uiso 0.1336(8) 0.503(12) -0.1682(3) 1.000 0.037(2) . . . .
N1 N Uiso 0.693(11) 0.55(9) 0.508(7) 0.320 0.013(18) . . . .
C1 C Uiso 0.793(11) 0.95(9) 0.560(7) 0.320 0.013(18) . . . .
C2 C Uiso 0.670(11) 1.33(9) 0.497(7) 0.320 0.013(18) . . . .
C3 C Uiso 0.802(11) 0.17(9) 0.564(7) 0.320 0.013(18) . . . .
C4 C Uiso 0.687(11) -0.22(9) 0.504(7) 0.320 0.013(18) . . . .
H1 H Uiso 0.709 0.55 0.424 0.320 0.02 . . . .
H2 H Uiso 0.548 0.55 0.526 0.320 0.02 . . . .
H3 H Uiso 0.773 0.96 0.656 0.320 0.02 . . . .
H4 H Uiso 0.959 0.96 0.539 0.320 0.02 . . . .
H5 H Uiso 0.738 1.58 0.532 0.320 0.02 . . . .
H6 H Uiso 0.690 1.32 0.402 0.320 0.02 . . . .
H7 H Uiso 0.506 1.32 0.519 0.320 0.02 . . . .
H8 H Uiso 0.967 0.17 0.542 0.320 0.02 . . . .
H9 H Uiso 0.782 0.17 0.660 0.320 0.02 . . . .
H10 H Uiso 0.567 -0.14 0.442 0.320 0.02 . . . .
H11 H Uiso 0.804 -0.38 0.459 0.320 0.02 . . . .
H12 H Uiso 0.620 -0.38 0.575 0.320 0.02 . . . .

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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.868(6) . . yes
Mo1 S2 2.394(5) . . yes
Mo1 S4 2.39(3) . . yes
Mo1 S1 2.328(11) . 1_445 yes
Mo1 S1 2.411(12) . 1_455 yes
Mo1 S3 2.377(5) . 1_455 yes
Mo1 Mo2 2.847(6) . 1_545 yes
Mo1 S4 2.38(3) . 1_545 yes
Mo2 S1 2.411(5) . . yes
Mo2 S2 2.45(3) . . yes
Mo2 S3 2.365(14) . . yes
Mo2 S4 2.328(4) . . yes
Mo2 S2 2.44(3) . 1_565 yes
Mo2 S3 2.277(13) . 1_565 yes
N1 C1 1.5(4) . . yes
N1 C3 1.5(3) . . yes
N1 H2 0.85 . . no
N1 H1 0.85 . . no
C1 C2 1.6(3) . . no
C3 C4 1.5(3) . . no
C1 H3 0.97 . . no
C1 H4 0.97 . . no
C2 H5 0.96 . . no
C2 H6 0.96 . . no
C2 H7 0.96 . . no
C3 H8 0.97 . . no
C3 H9 0.97 . . no
C4 H10 0.96 . . no
C4 H11 0.96 . . no
C4 H12 0.96 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 S2 54.6(6) . . . yes
Mo2 Mo1 S4 51.6(2) . . . yes
Mo2 Mo1 S1 142.1(2) . . 1_445 yes
Mo2 Mo1 S1 90.2(3) . . 1_455 yes
Mo2 Mo1 S3 140.1(4) . . 1_455 yes
Mo2 Mo1 Mo2 68.6(2) . . 1_545 yes
Mo2 Mo1 S4 98.3(5) . . 1_545 yes
S2 Mo1 S4 106.1(7) . . . yes
S1 Mo1 S2 87.6(6) 1_445 . . yes
S1 Mo1 S2 87.2(7) 1_455 . . yes
S2 Mo1 S3 157.7(2) . . 1_455 yes
Mo2 Mo1 S2 54.7(6) 1_545 . . yes
S2 Mo1 S4 106.7(7) . . 1_545 yes
S1 Mo1 S4 165.97(19) 1_445 . . yes
S1 Mo1 S4 91.9(7) 1_455 . . yes
S3 Mo1 S4 90.6(3) 1_455 . . yes
Mo2 Mo1 S4 98.0(5) 1_545 . . yes
S4 Mo1 S4 84.9(10) . . 1_545 yes
S1 Mo1 S1 85.6(4) 1_445 . 1_455 yes
S1 Mo1 S3 75.4(3) 1_445 . 1_455 yes
Mo2 Mo1 S1 92.5(3) 1_545 . 1_445 yes
S1 Mo1 S4 94.3(7) 1_445 . 1_545 yes
S1 Mo1 S3 77.4(3) 1_455 . 1_455 yes
Mo2 Mo1 S1 141.91(19) 1_545 . 1_455 yes
S1 Mo1 S4 166.1(3) 1_455 . 1_545 yes
Mo2 Mo1 S3 138.7(4) 1_545 . 1_455 yes
S3 Mo1 S4 89.1(3) 1_455 . 1_545 yes
Mo2 Mo1 S4 52.0(2) 1_545 . 1_545 yes
Mo1 Mo2 S1 139.0(5) . . . yes
Mo1 Mo2 S2 52.8(3) . . . yes
Mo1 Mo2 S3 90.1(4) . . . yes
Mo1 Mo2 S4 53.6(7) . . . yes
Mo1 Mo2 Mo1 68.55(5) . . 1_565 yes
Mo1 Mo2 S2 98.2(5) . . 1_565 yes
Mo1 Mo2 S3 143.60(15) . . 1_565 yes
S1 Mo2 S2 88.1(3) . . . yes
S1 Mo2 S3 77.6(3) . . . yes
S1 Mo2 S4 161.16(17) . . . yes
Mo1 Mo2 S1 137.8(5) 1_565 . . yes
S1 Mo2 S2 86.8(3) . . 1_565 yes
S1 Mo2 S3 75.7(3) . . 1_565 yes
S2 Mo2 S3 91.4(8) . . . yes
S2 Mo2 S4 106.4(7) . . . yes
Mo1 Mo2 S2 97.9(5) 1_565 . . yes
S2 Mo2 S2 82.3(10) . . 1_565 yes
S2 Mo2 S3 163.6(2) . . 1_565 yes
S3 Mo2 S4 89.7(7) . . . yes
Mo1 Mo2 S3 143.32(16) 1_565 . . yes
S2 Mo2 S3 163.4(3) 1_565 . . yes
S3 Mo2 S3 87.9(4) . . 1_565 yes
Mo1 Mo2 S4 53.6(7) 1_565 . . yes
S2 Mo2 S4 106.8(7) 1_565 . . yes
S3 Mo2 S4 90.1(7) 1_565 . . yes
Mo1 Mo2 S2 53.2(3) 1_565 . 1_565 yes
Mo1 Mo2 S3 92.4(4) 1_565 . 1_565 yes
S2 Mo2 S3 93.8(8) 1_565 . 1_565 yes
Mo1 S1 Mo2 101.3(4) 1_655 . . yes
Mo1 S1 Mo2 103.1(4) 1_665 . . yes
Mo1 S1 Mo1 85.57(16) 1_655 . 1_665 yes
Mo1 S2 Mo2 72.6(5) . . . yes
Mo1 S2 Mo2 72.1(5) . . 1_545 yes
Mo2 S2 Mo2 82.3(3) . . 1_545 yes
Mo2 S3 Mo2 87.8(3) . . 1_545 yes
Mo1 S3 Mo2 103.6(4) 1_655 . . yes
Mo1 S3 Mo2 105.8(4) 1_655 . 1_545 yes
Mo1 S4 Mo2 74.9(5) . . . yes
Mo1 S4 Mo1 84.89(14) . . 1_565 yes
Mo1 S4 Mo2 74.4(5) 1_565 . . yes
C1 N1 C3 115(10) . . . yes
C1 N1 H1 108.00 . . . no
C1 N1 H2 107.00 . . . no
C3 N1 H1 109.00 . . . no
C3 N1 H2 109.00 . . . no
H1 N1 H2 109 . . . no
N1 C1 C2 111(11) . . . yes
N1 C3 C4 110(11) . . . yes
N1 C1 H3 109.00 . . . no
N1 C1 H4 109.00 . . . no
C2 C1 H3 109.00 . . . no
C2 C1 H4 109.00 . . . no
H3 C1 H4 109 . . . no
C1 C2 H5 109(14) . . . no
C1 C2 H6 109.00 . . . no
C1 C2 H7 109.00 . . . no
H5 C2 H6 110.00 . . . no
H5 C2 H7 110.00 . . . no
H6 C2 H7 110 . . . no
N1 C3 H8 109.00 . . . no
N1 C3 H9 109.00 . . . no
C4 C3 H8 109.00 . . . no
C4 C3 H9 110.00 . . . no
H8 C3 H9 110 . . . no
C3 C4 H10 110.00 . . . no
C3 C4 H11 109(16) . . . no
C3 C4 H12 109(16) . . . no
H10 C4 H11 110 . . . no
H10 C4 H12 110 . . . no
H11 C4 H12 110.00 . . . no

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
S2 Mo1 Mo2 S1 20.6(9) . . . . no
S2 Mo1 Mo2 S3 91.7(9) . . . . no
S2 Mo1 Mo2 S4 -178.7(12) . . . . no
S2 Mo1 Mo2 Mo1 -118.9(8) . . . 1_565 no
S2 Mo1 Mo2 S2 -73.9(10) . . . 1_565 no
S2 Mo1 Mo2 S3 178.3(11) . . . 1_565 no
S4 Mo1 Mo2 S1 -160.7(10) . . . . no
S4 Mo1 Mo2 S2 178.7(12) . . . . no
S4 Mo1 Mo2 S3 -89.6(9) . . . . no
S4 Mo1 Mo2 Mo1 59.8(8) . . . 1_565 no
S4 Mo1 Mo2 S2 104.8(10) . . . 1_565 no
S4 Mo1 Mo2 S3 -3.1(11) . . . 1_565 no
S1 Mo1 Mo2 S1 24.1(8) 1_445 . . . no
S1 Mo1 Mo2 S2 3.4(10) 1_445 . . . no
S1 Mo1 Mo2 S3 95.1(5) 1_445 . . . no
S1 Mo1 Mo2 S4 -175.3(10) 1_445 . . . no
S1 Mo1 Mo2 Mo1 -115.4(6) 1_445 . . 1_565 no
S1 Mo1 Mo2 S2 -70.4(8) 1_445 . . 1_565 no
S1 Mo1 Mo2 S3 -178.3(8) 1_445 . . 1_565 no
S1 Mo1 Mo2 S1 107.1(5) 1_455 . . . no
S1 Mo1 Mo2 S2 86.5(9) 1_455 . . . no
S1 Mo1 Mo2 S3 178.2(3) 1_455 . . . no
S1 Mo1 Mo2 S4 -92.2(9) 1_455 . . . no
S1 Mo1 Mo2 Mo1 -32.4(2) 1_455 . . 1_565 no
S1 Mo1 Mo2 S2 12.6(6) 1_455 . . 1_565 no
S1 Mo1 Mo2 S3 -95.3(8) 1_455 . . 1_565 no
S3 Mo1 Mo2 S1 177.5(5) 1_455 . . . no
S3 Mo1 Mo2 S2 156.8(9) 1_455 . . . no
S3 Mo1 Mo2 S3 -111.5(5) 1_455 . . . no
S3 Mo1 Mo2 S4 -21.8(9) 1_455 . . . no
S3 Mo1 Mo2 Mo1 38.0(4) 1_455 . . 1_565 no
S3 Mo1 Mo2 S2 83.0(7) 1_455 . . 1_565 no
S3 Mo1 Mo2 S3 -24.9(9) 1_455 . . 1_565 no
Mo2 Mo1 Mo2 S1 -40.5(5) 1_545 . . . no
Mo2 Mo1 Mo2 S2 -61.1(8) 1_545 . . . no
Mo2 Mo1 Mo2 S3 30.6(2) 1_545 . . . no
Mo2 Mo1 Mo2 S4 120.2(8) 1_545 . . . no
Mo2 Mo1 Mo2 Mo1 180.00(13) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S2 -135.0(6) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S3 117.1(7) 1_545 . . 1_565 no
S4 Mo1 Mo2 S1 -84.0(7) 1_545 . . . no
S4 Mo1 Mo2 S2 -104.6(10) 1_545 . . . no
S4 Mo1 Mo2 S3 -12.9(6) 1_545 . . . no
S4 Mo1 Mo2 S4 76.7(10) 1_545 . . . no
S4 Mo1 Mo2 Mo1 136.5(6) 1_545 . . 1_565 no
S4 Mo1 Mo2 S2 -178.5(8) 1_545 . . 1_565 no
S4 Mo1 Mo2 S3 73.7(9) 1_545 . . 1_565 no
Mo2 Mo1 S2 Mo2 -87.4(3) . . . 1_545 no
S4 Mo1 S2 Mo2 -1.1(10) . . . . no
S4 Mo1 S2 Mo2 -88.4(10) . . . 1_545 no
S1 Mo1 S2 Mo2 -177.9(6) 1_445 . . . no
S1 Mo1 S2 Mo2 94.7(6) 1_445 . . 1_545 no
S1 Mo1 S2 Mo2 -92.2(6) 1_455 . . . no
S1 Mo1 S2 Mo2 -179.6(6) 1_455 . . 1_545 no
S3 Mo1 S2 Mo2 -138(2) 1_455 . . . no
S3 Mo1 S2 Mo2 134(2) 1_455 . . 1_545 no
Mo2 Mo1 S2 Mo2 87.4(3) 1_545 . . . no
S4 Mo1 S2 Mo2 88.3(10) 1_545 . . . no
S4 Mo1 S2 Mo2 1.0(10) 1_545 . . 1_545 no
Mo2 Mo1 S4 Mo1 -75.2(6) . . . 1_565 no
S2 Mo1 S4 Mo2 1.1(10) . . . . no
S2 Mo1 S4 Mo1 -74.1(7) . . . 1_565 no
S1 Mo1 S4 Mo2 88.8(6) 1_455 . . . no
S1 Mo1 S4 Mo1 13.53(17) 1_455 . . 1_565 no
S3 Mo1 S4 Mo2 166.2(6) 1_455 . . . no
S3 Mo1 S4 Mo1 91.0(3) 1_455 . . 1_565 no
Mo2 Mo1 S4 Mo2 -54.3(6) 1_545 . . . no
Mo2 Mo1 S4 Mo1 -129.58(18) 1_545 . . 1_565 no
S4 Mo1 S4 Mo2 -104.8(6) 1_545 . . . no
S4 Mo1 S4 Mo1 -180.00(16) 1_545 . . 1_565 no
Mo2 Mo1 S1 Mo2 164.1(3) . . 1_445 1_445 no
Mo2 Mo1 S1 Mo1 -95.4(5) . . 1_445 1_545 no
S2 Mo1 S1 Mo2 166.9(8) . . 1_445 1_445 no
S2 Mo1 S1 Mo1 -92.6(7) . . 1_445 1_545 no
Mo2 Mo1 S1 Mo2 140.2(4) . . 1_455 1_455 no
Mo2 Mo1 S1 Mo1 37.74(16) . . 1_455 1_565 no
S2 Mo1 S1 Mo2 -165.3(8) . . 1_455 1_455 no
S2 Mo1 S1 Mo1 92.3(7) . . 1_455 1_565 no
S4 Mo1 S1 Mo2 88.7(4) . . 1_455 1_455 no
S4 Mo1 S1 Mo1 -13.8(2) . . 1_455 1_565 no
Mo2 Mo1 S3 Mo2 -164.9(3) . . 1_455 1_445 no
Mo2 Mo1 S3 Mo2 -73.3(4) . . 1_455 1_455 no
S2 Mo1 S3 Mo2 -43(3) . . 1_455 1_445 no
S2 Mo1 S3 Mo2 49(3) . . 1_455 1_455 no
S4 Mo1 S3 Mo2 178.2(8) . . 1_455 1_445 no
S4 Mo1 S3 Mo2 -90.2(8) . . 1_455 1_455 no
Mo2 Mo1 Mo2 S2 61.0(8) . . 1_545 . no
Mo2 Mo1 Mo2 S3 -31.9(2) . . 1_545 . no
Mo2 Mo1 Mo2 Mo1 180.00(12) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S1 39.4(5) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S2 135.2(6) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S3 -121.6(7) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S4 -120.2(9) . . 1_545 1_545 no
S2 Mo1 Mo2 S3 -92.9(9) . . 1_545 . no
S2 Mo1 Mo2 Mo1 119.0(8) . . 1_545 1_545 no
S2 Mo1 Mo2 S1 -21.6(9) . . 1_545 1_545 no
S2 Mo1 Mo2 S2 74.3(10) . . 1_545 1_545 no
S2 Mo1 Mo2 S3 177.4(11) . . 1_545 1_545 no
S2 Mo1 Mo2 S4 178.8(12) . . 1_545 1_545 no
S4 Mo1 Mo2 S2 104.1(10) . . 1_545 . no
S4 Mo1 Mo2 S3 11.2(6) . . 1_545 . no
S4 Mo1 Mo2 Mo1 -136.9(5) . . 1_545 1_545 no
S4 Mo1 Mo2 S1 82.5(7) . . 1_545 1_545 no
S4 Mo1 Mo2 S2 178.4(8) . . 1_545 1_545 no
S4 Mo1 Mo2 S3 -78.5(9) . . 1_545 1_545 no
S4 Mo1 Mo2 S4 -77.1(10) . . 1_545 1_545 no
S1 Mo1 Mo2 S2 -85.3(9) 1_445 . 1_545 . no
S1 Mo1 Mo2 S3 -178.2(3) 1_445 . 1_545 . no
S1 Mo1 Mo2 S2 0.7(10) 1_455 . 1_545 . no
S1 Mo1 Mo2 S3 -92.3(5) 1_455 . 1_545 . no
S3 Mo1 Mo2 S2 -155.8(9) 1_455 . 1_545 . no
S3 Mo1 Mo2 S3 111.3(5) 1_455 . 1_545 . no
S4 Mo1 Mo2 S2 -178.8(12) 1_545 . 1_545 . no
S4 Mo1 Mo2 S3 88.3(9) 1_545 . 1_545 . no
Mo2 Mo1 S4 Mo1 130.06(18) . . 1_545 1_545 no
Mo2 Mo1 S4 Mo2 54.4(6) . . 1_545 1_545 no
S2 Mo1 S4 Mo1 74.7(7) . . 1_545 1_545 no
S2 Mo1 S4 Mo2 -1.0(10) . . 1_545 1_545 no
S4 Mo1 S4 Mo1 -179.98(17) . . 1_545 1_545 no
S4 Mo1 S4 Mo2 104.3(6) . . 1_545 1_545 no
Mo1 Mo2 S1 Mo1 77.1(4) . . . 1_655 no
Mo1 Mo2 S1 Mo1 165.1(3) . . . 1_665 no
S2 Mo2 S1 Mo1 93.4(8) . . . 1_655 no
S2 Mo2 S1 Mo1 -178.6(8) . . . 1_665 no
S3 Mo2 S1 Mo1 1.5(4) . . . 1_655 no
S3 Mo2 S1 Mo1 89.5(5) . . . 1_665 no
Mo1 Mo2 S1 Mo1 -167.0(3) 1_565 . . 1_655 no
Mo1 Mo2 S1 Mo1 -79.0(4) 1_565 . . 1_665 no
S2 Mo2 S1 Mo1 175.8(8) 1_565 . . 1_655 no
S2 Mo2 S1 Mo1 -96.2(8) 1_565 . . 1_665 no
S3 Mo2 S1 Mo1 -89.5(5) 1_565 . . 1_655 no
S3 Mo2 S1 Mo1 -1.4(5) 1_565 . . 1_665 no
Mo1 Mo2 S2 Mo2 73.6(5) . . . 1_545 no
S1 Mo2 S2 Mo1 -166.6(6) . . . . no
S1 Mo2 S2 Mo2 -93.0(4) . . . 1_545 no
S3 Mo2 S2 Mo1 -89.0(5) . . . . no
S3 Mo2 S2 Mo2 -15.43(18) . . . 1_545 no
S4 Mo2 S2 Mo1 1.1(10) . . . . no
S4 Mo2 S2 Mo2 74.7(8) . . . 1_545 no
Mo1 Mo2 S2 Mo1 55.4(6) 1_565 . . . no
Mo1 Mo2 S2 Mo2 128.98(19) 1_565 . . 1_545 no
S2 Mo2 S2 Mo1 106.4(5) 1_565 . . . no
S2 Mo2 S2 Mo2 180.00(18) 1_565 . . 1_545 no
Mo1 Mo2 S3 Mo2 -36.35(15) . . . 1_545 no
Mo1 Mo2 S3 Mo1 -142.1(4) . . . 1_655 no
S1 Mo2 S3 Mo2 104.2(3) . . . 1_545 no
S1 Mo2 S3 Mo1 -1.6(4) . . . 1_655 no
S2 Mo2 S3 Mo2 16.4(2) . . . 1_545 no
S2 Mo2 S3 Mo1 -89.3(4) . . . 1_655 no
S4 Mo2 S3 Mo2 -89.9(7) . . . 1_545 no
S4 Mo2 S3 Mo1 164.4(8) . . . 1_655 no
Mo1 Mo2 S3 Mo2 -88.8(6) 1_565 . . 1_545 no
Mo1 Mo2 S3 Mo1 165.5(4) 1_565 . . 1_655 no
S3 Mo2 S3 Mo2 179.98(17) 1_565 . . 1_545 no
S3 Mo2 S3 Mo1 74.3(4) 1_565 . . 1_655 no
Mo1 Mo2 S4 Mo1 88.83(12) . . . 1_565 no
S2 Mo2 S4 Mo1 -1.1(10) . . . . no
S2 Mo2 S4 Mo1 87.7(10) . . . 1_565 no
S3 Mo2 S4 Mo1 90.3(6) . . . . no
S3 Mo2 S4 Mo1 179.1(6) . . . 1_565 no
Mo1 Mo2 S4 Mo1 -88.83(12) 1_565 . . . no
S2 Mo2 S4 Mo1 -87.9(10) 1_565 . . . no
S2 Mo2 S4 Mo1 1.0(10) 1_565 . . 1_565 no
S3 Mo2 S4 Mo1 178.2(6) 1_565 . . . no
S3 Mo2 S4 Mo1 -93.0(6) 1_565 . . 1_565 no
Mo1 Mo2 S2 Mo1 -55.3(6) . . 1_565 1_565 no
Mo1 Mo2 S2 Mo2 -129.5(2) . . 1_565 1_565 no
S1 Mo2 S2 Mo1 165.7(6) . . 1_565 1_565 no
S1 Mo2 S2 Mo2 91.5(4) . . 1_565 1_565 no
S2 Mo2 S2 Mo1 -105.9(5) . . 1_565 1_565 no
S2 Mo2 S2 Mo2 -180.00(18) . . 1_565 1_565 no
S4 Mo2 S2 Mo1 -1.0(10) . . 1_565 1_565 no
S4 Mo2 S2 Mo2 -75.1(8) . . 1_565 1_565 no
Mo1 Mo2 S3 Mo2 92.7(6) . . 1_565 1_565 no
Mo1 Mo2 S3 Mo1 -163.6(5) . . 1_565 1_665 no
S1 Mo2 S3 Mo2 -102.2(3) . . 1_565 1_565 no
S1 Mo2 S3 Mo1 1.4(5) . . 1_565 1_665 no
S3 Mo2 S3 Mo2 179.98(18) . . 1_565 1_565 no
S3 Mo2 S3 Mo1 -76.4(4) . . 1_565 1_665 no
S4 Mo2 S3 Mo2 90.3(7) . . 1_565 1_565 no
S4 Mo2 S3 Mo1 -166.1(8) . . 1_565 1_665 no



# start Validation Reply Form
_vrf_SYMMS02_Et2NH2              
;
PROBLEM: No unit-cell angle should be equal to 90 for a triclinic
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
_vrf_PLAT110_Et2NH2              
;
PROBLEM: ADDSYM Detects Potential Lattice Centering .....          ? Check
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
_vrf_PLAT111_Et2NH2              
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .....        100 %Fit  
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
####################################################################### 
# 
# 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_NEt4
_database_code_depnum_ccdc_archive 'CCDC 1035817'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;

;
_chemical_formula_iupac          ?
_chemical_formula_moiety         '0.32(C8 H20 N), Mo2 S4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C2.56 H6.40 Mo2 N0.32 S4 '
_chemical_formula_weight         361.84
_chemical_compound_source        'see text'
_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'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 ' 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'


loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_cell_length_a                   5.6924(5)
_cell_length_b                   3.2077(3)
_cell_length_c                   11.084(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     202.39(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_special_details            
;

;
_exptl_absorpt_coefficient_mu    34.275
_exptl_absorpt_correction_s      1.17
_exptl_absorpt_correction_t      0.50
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ' International Tables Vol C Tables 2.3.1.20'
_exptl_crystal_density_diffrn    2.969
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             172
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;

;
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D linear'
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type  'Bruker D8 Advance Vario'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         ?
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_computing_cell_refinement       'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_data_collection       'Bruker XRD Commander 2.6 (Bruker, 2007)'
_computing_data_reduction        'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 1.2 (Dolomanov et al., 2009, 2)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     58
_refine_ls_number_restraints     12
_refine_ls_R_I_factor            0.01029
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Yi
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N Uiso 0.723(8) 0.74(2) 0.522(6) 0.320 0.067(18) . . . -1
C1 C Uiso 0.885(8) 0.78(2) 0.631(6) 0.320 0.067(18) . . . -1
C2 C Uiso 1.155(8) 0.80(2) 0.612(6) 0.320 0.067(18) . . . -1
C3 C Uiso 0.779(8) 0.34(2) 0.451(6) 0.320 0.067(18) . . . -1
C4 C Uiso 0.761(8) -0.09(2) 0.515(6) 0.320 0.067(18) . . . -1
C5 C Uiso 0.471(8) 0.73(2) 0.570(6) 0.320 0.067(18) . . . -1
C6 C Uiso 0.264(8) 0.69(2) 0.479(6) 0.320 0.067(18) . . . -1
C7 C Uiso 0.757(8) 1.11(2) 0.435(6) 0.320 0.067(18) . . . -1
C8 C Uiso 0.713(8) 1.56(2) 0.481(6) 0.320 0.067(18) . . . -1
Mo1 Mo Uiso 0.00000 0.00000 -0.0078(4) 1.000 0.0193(18) . . . .
Mo2 Mo Uiso 0.4088(4) 0.491(3) 0.0078(4) 1.000 0.0193(18) . . . .
S1 S Uiso 0.7787(10) 0.508(8) 0.1183(3) 1.000 0.0255(16) . . . .
S2 S Uiso 0.2793(11) 0.011(7) 0.1548(2) 1.000 0.0255(16) . . . .
S3 S Uiso 0.6291(11) -0.017(8) -0.1183(3) 1.000 0.0255(16) . . . .
S4 S Uiso 0.1293(12) 0.481(7) -0.1549(2) 1.000 0.0255(16) . . . .
H1 H Uiso 0.840 1.04 0.673 0.320 0.10 . . . -1
H2 H Uiso 0.855 0.54 0.683 0.320 0.10 . . . -1
H3 H Uiso 1.188 0.93 0.535 0.320 0.10 . . . -1
H4 H Uiso 1.225 0.96 0.675 0.320 0.10 . . . -1
H5 H Uiso 1.219 0.52 0.613 0.320 0.10 . . . -1
H6 H Uiso 0.673 0.34 0.382 0.320 0.10 . . . -1
H7 H Uiso 0.940 0.37 0.422 0.320 0.10 . . . -1
H8 H Uiso 0.673 -0.28 0.465 0.320 0.10 . . . -1
H9 H Uiso 0.915 -0.20 0.528 0.320 0.10 . . . -1
H10 H Uiso 0.683 -0.05 0.591 0.320 0.10 . . . -1
H11 H Uiso 0.461 0.49 0.624 0.320 0.10 . . . -1
H12 H Uiso 0.446 0.99 0.614 0.320 0.10 . . . -1
H13 H Uiso 0.284 0.89 0.415 0.320 0.10 . . . -1
H14 H Uiso 0.261 0.41 0.447 0.320 0.10 . . . -1
H15 H Uiso 0.118 0.74 0.520 0.320 0.10 . . . -1
H16 H Uiso 0.919 1.10 0.407 0.320 0.10 . . . -1
H17 H Uiso 0.652 1.06 0.367 0.320 0.10 . . . -1
H18 H Uiso 0.659 1.73 0.415 0.320 0.10 . . . -1
H19 H Uiso 0.596 1.55 0.543 0.320 0.10 . . . -1
H20 H Uiso 0.856 1.67 0.512 0.320 0.10 . . . -1

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the

rounded fractional coordinates. All su's are estimated

from the variances of the (full) variance-covariance matrix.

The cell esds are taken into account in the estimation of

distances, angles and torsion angles 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.53(8) . . yes
N1 C3 1.54(9) . . yes
N1 C5 1.53(7) . . yes
N1 C7 1.54(9) . . yes
C1 C2 1.55(7) . . no
C1 H1 0.99(9) . . no
C1 H2 0.98(9) . . no
C2 H3 0.97(9) . . no
C2 H4 0.95(9) . . no
C2 H5 0.97(9) . . no
C3 C4 1.55(9) . . no
C3 H6 0.97(8) . . no
C3 H7 0.98(7) . . no
C4 H8 0.96(9) . . no
C4 H9 0.96(7) . . no
C4 H10 0.96(9) . . no
C5 C6 1.56(8) . . no
C5 H11 0.98(9) . . no
C5 H12 0.98(9) . . no
C6 H13 0.96(9) . . no
C6 H14 0.97(9) . . no
C6 H15 0.96(7) . . no
C7 C8 1.55(9) . . no
C7 H16 0.97(7) . . no
C7 H17 0.98(8) . . no
C8 H18 0.96(9) . . no
C8 H19 0.96(8) . . no
C8 H20 0.95(7) . . no
Mo1 Mo2 2.848(6) . 1_545 yes
Mo1 Mo2 2.815(6) . . yes
Mo1 S1 2.456(17) . 1_445 yes
Mo1 S1 2.489(17) . 1_455 yes
Mo1 S2 2.404(6) . . yes
Mo1 S3 2.442(6) . 1_455 yes
Mo1 S4 2.444(16) . 1_545 yes
Mo1 S4 2.362(15) . . yes
Mo2 S1 2.437(6) . . yes
Mo2 S2 2.360(16) . . yes
Mo2 S2 2.446(17) . 1_565 yes
Mo2 S3 2.486(18) . . yes
Mo2 S3 2.453(18) . 1_565 yes
Mo2 S4 2.405(6) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 111(5) . . . yes
C1 N1 C5 107(5) . . . yes
C1 N1 C7 111(5) . . . yes
C3 N1 C5 111(5) . . . yes
C3 N1 C7 107(5) . . . yes
C5 N1 C7 111(5) . . . yes
N1 C1 C2 120(5) . . . yes
N1 C1 H1 107(6) . . . no
N1 C1 H2 107(6) . . . no
C2 C1 H1 107(6) . . . no
C2 C1 H2 107(5) . . . no
H1 C1 H2 110 . . . no
C1 C2 H3 109(6) . . . no
C1 C2 H4 110(6) . . . no
C1 C2 H5 109(6) . . . no
H3 C2 H4 109 . . . no
H3 C2 H5 110 . . . no
H4 C2 H5 110 . . . no
N1 C3 C4 120(5) . . . yes
N1 C3 H6 106(6) . . . no
N1 C3 H7 106(6) . . . no
C4 C3 H6 109(6) . . . no
C4 C3 H7 107(6) . . . no
H6 C3 H7 109 . . . no
C3 C4 H8 109(7) . . . no
C3 C4 H9 110(6) . . . no
C3 C4 H10 108(7) . . . no
H8 C4 H9 109 . . . no
H8 C4 H10 110 . . . no
N1 C5 C6 119(5) . . . yes
N1 C5 H11 107(5) . . . no
N1 C5 H12 107(6) . . . no
C6 C5 H11 107(6) . . . no
C6 C5 H12 107(6) . . . no
H11 C5 H12 111 . . . no
C5 C6 H13 109(6) . . . no
C5 C6 H14 109(6) . . . no
C5 C6 H15 110(7) . . . no
H13 C6 H14 111 . . . no
H13 C6 H15 110 . . . no
H14 C6 H15 108 . . . no
N1 C7 C8 119(5) . . . yes
N1 C7 H16 107(6) . . . no
N1 C7 H17 106(6) . . . no
C8 C7 H16 107(6) . . . no
C8 C7 H17 108(6) . . . no
H16 C7 H17 109 . . . no
C7 C8 H18 109(7) . . . no
C7 C8 H19 109(7) . . . no
C7 C8 H20 109(6) . . . no
H18 C8 H19 110 . . . no
H18 C8 H20 110 . . . no
H19 C8 H20 110 . . . no
Mo2 Mo1 Mo2 69.0(2) . . 1_545 yes
Mo2 Mo1 S1 138.5(2) . . 1_445 yes
Mo2 Mo1 S1 90.9(4) 1_545 . 1_445 yes
Mo2 Mo1 S1 139.0(2) 1_545 . 1_455 yes
Mo2 Mo1 S1 91.0(4) . . 1_455 yes
Mo2 Mo1 S2 54.7(4) 1_545 . . yes
Mo2 Mo1 S2 53.1(4) . . . yes
Mo2 Mo1 S3 139.3(5) . . 1_455 yes
Mo2 Mo1 S3 136.4(5) 1_545 . 1_455 yes
Mo2 Mo1 S4 99.3(3) 1_545 . . yes
Mo2 Mo1 S4 100.0(3) . . 1_545 yes
Mo2 Mo1 S4 53.4(2) 1_545 . 1_545 yes
Mo2 Mo1 S4 54.5(2) . . . yes
S1 Mo1 S1 80.9(7) 1_445 . 1_455 yes
S1 Mo1 S2 84.5(4) 1_455 . . yes
S1 Mo1 S2 85.5(4) 1_445 . . yes
S1 Mo1 S3 81.9(4) 1_455 . 1_455 yes
S1 Mo1 S3 80.1(4) 1_445 . 1_455 yes
S1 Mo1 S4 95.5(6) 1_445 . 1_545 yes
S1 Mo1 S4 166.5(2) 1_445 . . yes
S1 Mo1 S4 166.7(2) 1_455 . 1_545 yes
S1 Mo1 S4 96.8(6) 1_455 . . yes
S2 Mo1 S3 161.5(2) . . 1_455 yes
S2 Mo1 S4 107.6(4) . . . yes
S2 Mo1 S4 108.1(4) . . 1_545 yes
S3 Mo1 S4 84.9(5) 1_455 . 1_545 yes
S3 Mo1 S4 86.4(4) 1_455 . . yes
S4 Mo1 S4 83.7(6) . . 1_545 yes
Mo1 Mo2 Mo1 69.00(5) . . 1_565 yes
Mo1 Mo2 S1 139.3(6) . . . yes
Mo1 Mo2 S1 136.4(6) 1_565 . . yes
Mo1 Mo2 S2 99.3(3) 1_565 . . yes
Mo1 Mo2 S2 54.5(2) . . . yes
Mo1 Mo2 S2 53.4(2) 1_565 . 1_565 yes
Mo1 Mo2 S2 100.0(3) . . 1_565 yes
Mo1 Mo2 S3 90.8(5) 1_565 . 1_565 yes
Mo1 Mo2 S3 138.9(2) 1_565 . . yes
Mo1 Mo2 S3 138.4(2) . . 1_565 yes
Mo1 Mo2 S3 90.9(4) . . . yes
Mo1 Mo2 S4 53.1(4) . . . yes
Mo1 Mo2 S4 54.7(4) 1_565 . . yes
S1 Mo2 S2 84.9(5) . . 1_565 yes
S1 Mo2 S2 86.4(5) . . . yes
S1 Mo2 S3 80.2(4) . . 1_565 yes
S1 Mo2 S3 82.0(5) . . . yes
S1 Mo2 S4 161.6(2) . . . yes
S2 Mo2 S2 83.7(6) . . 1_565 yes
S2 Mo2 S3 166.8(3) 1_565 . . yes
S2 Mo2 S3 95.5(7) 1_565 . 1_565 yes
S2 Mo2 S3 96.8(7) . . . yes
S2 Mo2 S3 166.6(2) . . 1_565 yes
S2 Mo2 S4 107.6(5) . . . yes
S2 Mo2 S4 108.0(5) 1_565 . . yes
S3 Mo2 S3 81.0(7) . . 1_565 yes
S3 Mo2 S4 85.4(4) 1_565 . . yes
S3 Mo2 S4 84.5(4) . . . yes
Mo1 S1 Mo1 80.88(15) 1_655 . 1_665 yes
Mo1 S1 Mo2 98.1(5) 1_655 . . yes
Mo1 S1 Mo2 99.9(5) 1_665 . . yes
Mo1 S2 Mo2 72.5(3) . . . yes
Mo1 S2 Mo2 71.9(3) . . 1_545 yes
Mo2 S2 Mo2 83.7(3) . . 1_545 yes
Mo1 S3 Mo2 98.0(5) 1_655 . . yes
Mo1 S3 Mo2 99.8(5) 1_655 . 1_545 yes
Mo2 S3 Mo2 81.0(3) . . 1_545 yes
Mo1 S4 Mo1 83.72(14) . . 1_565 yes
Mo1 S4 Mo2 72.4(3) . . . yes
Mo1 S4 Mo2 71.9(3) 1_565 . . yes

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
Mo1 Mo2 S1 Mo1 82.1(4) . . . 1_655 no
Mo1 Mo2 S1 Mo1 164.2(4) . . . 1_665 no
Mo1 Mo2 S1 Mo1 -80.9(4) 1_565 . . 1_665 no
Mo1 Mo2 S1 Mo1 -162.9(4) 1_565 . . 1_655 no
Mo1 Mo2 S2 Mo1 -54.2(4) . . 1_565 1_565 no
Mo1 Mo2 S2 Mo1 55.8(4) 1_565 . . . no
Mo1 Mo2 S2 Mo2 73.0(3) . . . 1_545 no
Mo1 Mo2 S2 Mo2 -127.8(2) . . 1_565 1_565 no
Mo1 Mo2 S2 Mo2 128.8(2) 1_565 . . 1_545 no
Mo1 Mo2 S3 Mo1 -139.8(5) . . . 1_655 no
Mo1 Mo2 S3 Mo1 -164.5(4) . . 1_565 1_665 no
Mo1 Mo2 S3 Mo1 162.1(4) 1_565 . . 1_655 no
Mo1 Mo2 S3 Mo2 -99.2(7) 1_565 . . 1_545 no
Mo1 Mo2 S3 Mo2 98.9(7) . . 1_565 1_565 no
Mo1 Mo2 S3 Mo2 -41.02(19) . . . 1_545 no
Mo1 Mo2 S4 Mo1 -89.02(15) 1_565 . . . no
Mo1 Mo2 S4 Mo1 89.02(15) . . . 1_565 no
Mo2 Mo1 Mo2 Mo1 180.00(19) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 Mo1 180.00(19) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S1 -42.1(7) 1_545 . . . no
Mo2 Mo1 Mo2 S1 39.3(6) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S2 -61.0(5) 1_545 . . . no
Mo2 Mo1 Mo2 S2 58.9(5) . . 1_545 . no
Mo2 Mo1 Mo2 S2 133.9(4) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S2 -135.8(4) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S3 36.7(3) 1_545 . . . no
Mo2 Mo1 Mo2 S3 -37.3(3) . . 1_545 . no
Mo2 Mo1 Mo2 S3 114.1(8) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S3 -114.5(8) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S4 119.1(5) 1_545 . . . no
Mo2 Mo1 Mo2 S4 -121.1(5) . . 1_545 1_545 no
Mo2 Mo1 S1 Mo1 40.94(18) . . 1_455 1_565 no
Mo2 Mo1 S1 Mo1 -98.9(6) . . 1_445 1_545 no
Mo2 Mo1 S1 Mo2 164.4(3) . . 1_445 1_445 no
Mo2 Mo1 S1 Mo2 139.7(6) . . 1_455 1_455 no
Mo2 Mo1 S2 Mo2 -89.0(3) . . . 1_545 no
Mo2 Mo1 S2 Mo2 89.0(3) 1_545 . . . no
Mo2 Mo1 S3 Mo2 -164.2(4) . . 1_455 1_445 no
Mo2 Mo1 S3 Mo2 -82.0(4) . . 1_455 1_455 no
Mo2 Mo1 S4 Mo1 -128.7(2) 1_545 . . 1_565 no
Mo2 Mo1 S4 Mo1 127.8(2) . . 1_545 1_545 no
Mo2 Mo1 S4 Mo1 -73.0(3) . . . 1_565 no
Mo2 Mo1 S4 Mo2 -55.7(4) 1_545 . . . no
Mo2 Mo1 S4 Mo2 54.3(4) . . 1_545 1_545 no
S1 Mo1 Mo2 Mo1 -114.0(7) 1_445 . . 1_565 no
S1 Mo1 Mo2 Mo1 -36.7(3) 1_455 . . 1_565 no
S1 Mo1 Mo2 S1 101.2(7) 1_455 . . . no
S1 Mo1 Mo2 S1 23.9(10) 1_445 . . . no
S1 Mo1 Mo2 S2 -83.9(6) 1_445 . 1_545 . no
S1 Mo1 Mo2 S2 -6.7(9) 1_455 . 1_545 . no
S1 Mo1 Mo2 S2 7.5(5) 1_455 . . 1_565 no
S1 Mo1 Mo2 S2 -69.8(8) 1_445 . . 1_565 no
S1 Mo1 Mo2 S2 5.0(9) 1_445 . . . no
S1 Mo1 Mo2 S2 82.3(6) 1_455 . . . no
S1 Mo1 Mo2 S3 102.7(8) 1_445 . . . no
S1 Mo1 Mo2 S3 -102.6(9) 1_455 . . 1_565 no
S1 Mo1 Mo2 S3 -102.9(8) 1_455 . 1_545 . no
S1 Mo1 Mo2 S3 -180.0(5) 1_455 . . . no
S1 Mo1 Mo2 S3 180.0(5) 1_445 . 1_545 . no
S1 Mo1 Mo2 S3 -179.9(10) 1_445 . . 1_565 no
S1 Mo1 Mo2 S4 -97.6(6) 1_455 . . . no
S1 Mo1 Mo2 S4 -174.9(9) 1_445 . . . no
S1 Mo1 S2 Mo2 175.6(6) 1_455 . . 1_545 no
S1 Mo1 S2 Mo2 -176.7(6) 1_445 . . . no
S1 Mo1 S2 Mo2 -95.4(6) 1_455 . . . no
S1 Mo1 S2 Mo2 94.3(6) 1_445 . . 1_545 no
S1 Mo1 S4 Mo1 13.4(2) 1_455 . . 1_565 no
S1 Mo1 S4 Mo2 86.4(4) 1_455 . . . no
S1 Mo2 S2 Mo1 -167.8(6) . . . . no
S1 Mo2 S2 Mo1 166.6(6) . . 1_565 1_565 no
S1 Mo2 S2 Mo2 93.1(5) . . 1_565 1_565 no
S1 Mo2 S2 Mo2 -94.8(5) . . . 1_545 no
S1 Mo2 S3 Mo1 0.1(7) . . 1_565 1_665 no
S1 Mo2 S3 Mo1 0.0(7) . . . 1_655 no
S1 Mo2 S3 Mo2 98.7(5) . . . 1_545 no
S1 Mo2 S3 Mo2 -96.6(5) . . 1_565 1_565 no
S2 Mo1 Mo2 Mo1 -119.0(5) . . . 1_565 no
S2 Mo1 Mo2 Mo1 121.1(5) . . 1_545 1_545 no
S2 Mo1 Mo2 S1 18.9(8) . . . . no
S2 Mo1 Mo2 S1 -19.5(7) . . 1_545 1_545 no
S2 Mo1 Mo2 S2 -74.8(6) . . . 1_565 no
S2 Mo1 Mo2 S2 75.0(6) . . 1_545 1_545 no
S2 Mo1 Mo2 S3 -173.4(10) . . 1_545 1_545 no
S2 Mo1 Mo2 S3 97.7(6) . . . . no
S2 Mo1 Mo2 S3 -96.2(6) . . 1_545 . no
S2 Mo1 Mo2 S3 175.1(10) . . . 1_565 no
S2 Mo1 Mo2 S4 -179.9(7) . . . . no
S2 Mo1 Mo2 S4 -179.9(7) . . 1_545 1_545 no
S2 Mo1 S1 Mo1 -94.9(4) . . 1_445 1_545 no
S2 Mo1 S1 Mo1 93.7(4) . . 1_455 1_565 no
S2 Mo1 S1 Mo2 168.5(7) . . 1_445 1_445 no
S2 Mo1 S1 Mo2 -167.6(7) . . 1_455 1_455 no
S2 Mo1 S4 Mo1 73.5(5) . . 1_545 1_545 no
S2 Mo1 S4 Mo1 -72.9(5) . . . 1_565 no
S2 Mo1 S4 Mo2 0.1(6) . . 1_545 1_545 no
S2 Mo1 S4 Mo2 0.1(6) . . . . no
S2 Mo2 S1 Mo1 179.5(7) . . . 1_665 no
S2 Mo2 S1 Mo1 -96.5(7) 1_565 . . 1_665 no
S2 Mo2 S1 Mo1 97.4(7) . . . 1_655 no
S2 Mo2 S1 Mo1 -178.6(7) 1_565 . . 1_655 no
S2 Mo2 S2 Mo1 107.0(3) 1_565 . . . no
S2 Mo2 S2 Mo1 -106.5(3) . . 1_565 1_565 no
S2 Mo2 S2 Mo2 180.0(2) 1_565 . . 1_545 no
S2 Mo2 S2 Mo2 180.0(2) . . 1_565 1_565 no
S2 Mo2 S3 Mo1 -85.4(6) . . . 1_655 no
S2 Mo2 S3 Mo2 13.3(2) . . . 1_545 no
S2 Mo2 S4 Mo1 -0.1(6) . . . . no
S2 Mo2 S4 Mo1 89.0(6) . . . 1_565 no
S2 Mo2 S4 Mo1 -89.1(6) 1_565 . . . no
S2 Mo2 S4 Mo1 -0.1(6) 1_565 . . 1_565 no
S3 Mo1 Mo2 Mo1 42.0(6) 1_455 . . 1_565 no
S3 Mo1 Mo2 S1 179.9(8) 1_455 . . . no
S3 Mo1 Mo2 S2 -160.4(7) 1_455 . 1_545 . no
S3 Mo1 Mo2 S2 86.2(7) 1_455 . . 1_565 no
S3 Mo1 Mo2 S2 161.0(8) 1_455 . . . no
S3 Mo1 Mo2 S3 -101.3(7) 1_455 . . . no
S3 Mo1 Mo2 S3 -23.9(11) 1_455 . . 1_565 no
S3 Mo1 Mo2 S3 103.4(6) 1_455 . 1_545 . no
S3 Mo1 Mo2 S4 -18.9(8) 1_455 . . . no
S3 Mo1 S4 Mo1 94.8(5) 1_455 . . 1_565 no
S3 Mo1 S4 Mo2 167.8(6) 1_455 . . . no
S3 Mo2 S1 Mo1 0.0(7) 1_565 . . 1_665 no
S3 Mo2 S1 Mo1 -82.1(7) 1_565 . . 1_655 no
S3 Mo2 S1 Mo1 0.0(7) . . . 1_655 no
S3 Mo2 S1 Mo1 82.1(7) . . . 1_665 no
S3 Mo2 S2 Mo1 -86.3(4) . . . . no
S3 Mo2 S2 Mo2 -13.3(2) . . . 1_545 no
S3 Mo2 S3 Mo1 -83.3(6) . . 1_565 1_665 no
S3 Mo2 S3 Mo1 81.3(6) 1_565 . . 1_655 no
S3 Mo2 S3 Mo2 -180.0(2) . . 1_565 1_565 no
S3 Mo2 S3 Mo2 180.0(2) 1_565 . . 1_545 no
S3 Mo2 S4 Mo1 -94.3(6) 1_565 . . 1_565 no
S3 Mo2 S4 Mo1 -175.7(6) . . . 1_565 no
S3 Mo2 S4 Mo1 95.3(6) . . . . no
S3 Mo2 S4 Mo1 176.7(6) 1_565 . . . no
S4 Mo1 Mo2 Mo1 -133.9(4) . . 1_545 1_545 no
S4 Mo1 Mo2 Mo1 60.9(5) . . . 1_565 no
S4 Mo1 Mo2 Mo1 135.7(4) 1_545 . . 1_565 no
S4 Mo1 Mo2 S1 -86.4(7) 1_545 . . . no
S4 Mo1 Mo2 S1 85.5(7) . . 1_545 1_545 no
S4 Mo1 Mo2 S1 -161.2(9) . . . . no
S4 Mo1 Mo2 S2 179.9(7) . . . . no
S4 Mo1 Mo2 S2 105.0(6) . . 1_545 . no
S4 Mo1 Mo2 S2 179.9(5) 1_545 . . 1_565 no
S4 Mo1 Mo2 S2 179.9(7) 1_545 . 1_545 . no
S4 Mo1 Mo2 S2 105.1(6) . . . 1_565 no
S4 Mo1 Mo2 S2 180.0(5) . . 1_545 1_545 no
S4 Mo1 Mo2 S2 -105.3(6) 1_545 . . . no
S4 Mo1 Mo2 S3 -5.0(9) . . . 1_565 no
S4 Mo1 Mo2 S3 69.9(9) 1_545 . . 1_565 no
S4 Mo1 Mo2 S3 83.8(6) 1_545 . 1_545 . no
S4 Mo1 Mo2 S3 8.8(5) . . 1_545 . no
S4 Mo1 Mo2 S3 -82.4(6) . . . . no
S4 Mo1 Mo2 S3 -68.4(9) . . 1_545 1_545 no
S4 Mo1 Mo2 S3 -7.6(5) 1_545 . . . no
S4 Mo1 Mo2 S4 -74.9(6) . . 1_545 1_545 no
S4 Mo1 Mo2 S4 74.8(6) 1_545 . . . no
S4 Mo1 S1 Mo1 -13.4(2) . . 1_455 1_565 no
S4 Mo1 S1 Mo2 85.4(6) . . 1_455 1_455 no
S4 Mo1 S2 Mo2 -0.1(6) 1_545 . . 1_545 no
S4 Mo1 S2 Mo2 89.0(6) 1_545 . . . no
S4 Mo1 S2 Mo2 -89.1(6) . . . 1_545 no
S4 Mo1 S2 Mo2 -0.1(6) . . . . no
S4 Mo1 S3 Mo2 -97.3(7) . . 1_455 1_455 no
S4 Mo1 S3 Mo2 -179.5(7) . . 1_455 1_445 no
S4 Mo1 S4 Mo1 -180.0(2) . . 1_545 1_545 no
S4 Mo1 S4 Mo1 -180.0(2) 1_545 . . 1_565 no
S4 Mo1 S4 Mo2 106.5(4) . . 1_545 1_545 no
S4 Mo1 S4 Mo2 -107.0(4) 1_545 . . . no
S4 Mo2 S2 Mo1 0.1(6) . . 1_565 1_565 no
S4 Mo2 S2 Mo1 0.1(6) . . . . no
S4 Mo2 S2 Mo2 -73.5(5) . . 1_565 1_565 no
S4 Mo2 S2 Mo2 73.1(5) . . . 1_545 no
S4 Mo2 S3 Mo1 -168.5(7) . . 1_565 1_665 no
S4 Mo2 S3 Mo1 167.4(7) . . . 1_655 no
S4 Mo2 S3 Mo2 94.9(5) . . 1_565 1_565 no
S4 Mo2 S3 Mo2 -93.8(5) . . . 1_545 no

_pd_block_diffractogram_id       NEt4_data
_pd_char_colour                  black # use ICDD colour descriptions
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.009168
_pd_meas_2theta_range_max        120.00483
_pd_meas_2theta_range_min        6.49847
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_number_of_points        10833
_pd_meas_scan_method             cont # options are 'step', 'cont',
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?
_pd_proc_2theta_range_inc        0.009168
_pd_proc_2theta_range_max        120.00483
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.
_pd_proc_2theta_range_min        6.49847
# The next three items are given as text
_pd_proc_ls_background_function  
;
13th order Chebyshev polynomial 
;
_pd_proc_ls_prof_R_factor        0.03367
_pd_proc_ls_prof_wR_expected     0.01982
_pd_proc_ls_prof_wR_factor       0.04468
#===============================================================================
# 8. REFINEMENT DATA
_pd_proc_ls_special_details      ?
_pd_proc_wavelength              1.54056
_pd_spec_mount_mode              transmission # options are 'reflection'
_pd_spec_mounting                
;
deposited between two capton films 
;
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder',

# start Validation Reply Form
_vrf_SYMMS02_NEt4                
;
PROBLEM: No unit-cell angle should be equal to 90 for a triclinic
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
####################################################################### 
# 
# 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_NMe4
_database_code_depnum_ccdc_archive 'CCDC 1035818'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
    c
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         ' Mo2 S4, 0.5(C4 H12 N1) '
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C2 H6 Mo2 N0.50 S4 '
_chemical_formula_weight         357.23
_chemical_compound_source        'see text'
_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'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 ' 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'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_cell_length_a                   5.6922(5)
_cell_length_b                   3.2125(3)
_cell_length_c                   11.046(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     201.99(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_special_details            
;

;
_exptl_absorpt_coefficient_mu    34.315
_exptl_absorpt_correction_s      0.63
_exptl_absorpt_correction_t      0.58
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ' International Tables Vol C Tables 2.3.1.20'
_exptl_crystal_density_diffrn    2.935
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             170
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;

;
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D linear'
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type  'Bruker D8 Advance Vario'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         ?
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_computing_cell_refinement       'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_data_collection       'Bruker XRD Commander 2.6 (Bruker, 2007)'
_computing_data_reduction        'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 1.2 (Dolomanov et al., 2009, 2)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.530
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     55
_refine_ls_number_restraints     12
_refine_ls_R_I_factor            0.01733
_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Yi
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uiso 0.00000 0.00000 -0.0006(3) 1.000 0.0142(14) . . . .
Mo2 Mo Uiso 0.4042(2) 0.5090(18) 0.00006(3) 1.000 0.0142(14) . . . .
S1 S Uiso 0.7715(4) 0.498(6) 0.10633(12) 1.000 0.0294(12) . . . .
S2 S Uiso 0.2923(5) -0.006(4) 0.15332(15) 1.000 0.0294(12) . . . .
S3 S Uiso 0.6322(4) 0.014(5) -0.10633(12) 1.000 0.0294(12) . . . .
S4 S Uiso 0.1100(5) 0.512(5) -0.15322(15) 1.000 0.0294(12) . . . .
N1 N Uiso 0.717(5) -0.313(8) 0.525(2) 0.500 0.017(8) . . . -1
C1 C Uiso 0.700(5) 0.143(8) 0.493(2) 0.500 0.017(8) . . . -1
C2 C Uiso 0.480(5) -0.466(8) 0.567(2) 0.500 0.017(8) . . . -1
C3 C Uiso 0.896(5) -0.371(8) 0.623(2) 0.500 0.017(8) . . . -1
C4 C Uiso 0.791(5) -0.558(8) 0.414(2) 0.500 0.017(8) . . . -1
H11 H Uiso 0.586 0.179 0.428 0.500 0.025 . . . -1
H12 H Uiso 0.653 0.298 0.562 0.500 0.025 . . . -1
H13 H Uiso 0.850 0.240 0.464 0.500 0.025 . . . -1
H21 H Uiso 0.433 -0.310 0.637 0.500 0.025 . . . -1
H22 H Uiso 0.366 -0.429 0.504 0.500 0.025 . . . -1
H23 H Uiso 0.491 -0.756 0.587 0.500 0.025 . . . -1
H31 H Uiso 1.046 -0.273 0.596 0.500 0.025 . . . -1
H32 H Uiso 0.849 -0.215 0.693 0.500 0.025 . . . -1
H33 H Uiso 0.906 -0.661 0.644 0.500 0.025 . . . -1
H41 H Uiso 0.677 -0.521 0.350 0.500 0.025 . . . -1
H42 H Uiso 0.941 -0.460 0.386 0.500 0.025 . . . -1
H43 H Uiso 0.802 -0.848 0.434 0.500 0.025 . . . -1

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.823(13) . . yes
Mo1 Mo2 2.790(13) . 1_545 yes
Mo1 S1 2.385(17) . 1_445 yes
Mo1 S1 2.376(17) . 1_455 yes
Mo1 S2 2.379(11) . . yes
Mo1 S3 2.398(11) . 1_455 yes
Mo1 S4 2.438(16) . . yes
Mo1 S4 2.386(15) . 1_545 yes
Mo2 S1 2.398(11) . . yes
Mo2 S2 2.388(14) . 1_565 yes
Mo2 S2 2.452(15) . . yes
Mo2 S3 2.387(16) . 1_565 yes
Mo2 S3 2.365(16) . . yes
Mo2 S4 2.382(11) . . yes
N1 C1 1.51(4) . . yes
N1 C2 1.51(4) . . yes
N1 C3 1.50(4) . . yes
N1 C4 1.52(3) . . yes
C1 H11 0.98(4) . . no
C1 H12 0.95(3) . . no
C1 H13 0.96(4) . . no
C2 H21 0.96(3) . . no
C2 H22 0.96(4) . . no
C2 H23 0.96(4) . . no
C3 H31 0.96(4) . . no
C3 H32 0.96(3) . . no
C3 H33 0.96(4) . . no
C4 H41 0.97(4) . . no
C4 H42 0.96(4) . . no
C4 H43 0.96(4) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 Mo2 69.83(14) . . 1_545 yes
Mo2 Mo1 S1 146.61(14) . . 1_445 yes
Mo2 Mo1 S1 93.8(3) 1_545 . 1_445 yes
Mo2 Mo1 S1 146.18(14) 1_545 . 1_455 yes
Mo2 Mo1 S1 93.1(3) . . 1_455 yes
Mo2 Mo1 S2 55.5(2) . . . yes
Mo2 Mo1 S2 54.3(2) 1_545 . . yes
Mo2 Mo1 S3 137.1(3) 1_545 . 1_455 yes
Mo2 Mo1 S3 134.6(3) . . 1_455 yes
Mo2 Mo1 S4 99.7(2) . . 1_545 yes
Mo2 Mo1 S4 54.12(12) 1_545 . 1_545 yes
Mo2 Mo1 S4 53.24(11) . . . yes
Mo2 Mo1 S4 99.9(2) 1_545 . . yes
S1 Mo1 S1 84.9(5) 1_445 . 1_455 yes
S1 Mo1 S2 91.9(2) 1_455 . . yes
S1 Mo1 S2 91.3(2) 1_445 . . yes
S1 Mo1 S3 77.2(3) 1_445 . 1_455 yes
S1 Mo1 S3 75.6(3) 1_455 . 1_455 yes
S1 Mo1 S4 91.7(4) 1_455 . . yes
S1 Mo1 S4 92.8(4) 1_445 . 1_545 yes
S1 Mo1 S4 159.90(14) 1_445 . . yes
S1 Mo1 S4 159.61(14) 1_455 . 1_545 yes
S2 Mo1 S3 163.52(14) . . 1_455 yes
S2 Mo1 S4 108.4(2) . . 1_545 yes
S2 Mo1 S4 108.7(2) . . . yes
S3 Mo1 S4 84.1(3) 1_455 . 1_545 yes
S3 Mo1 S4 82.8(3) 1_455 . . yes
S4 Mo1 S4 83.5(4) . . 1_545 yes
Mo1 Mo2 Mo1 69.83(3) . . 1_565 yes
Mo1 Mo2 S1 134.7(4) . . . yes
Mo1 Mo2 S1 136.8(4) 1_565 . . yes
Mo1 Mo2 S2 99.35(17) . . 1_565 yes
Mo1 Mo2 S2 99.74(16) 1_565 . . yes
Mo1 Mo2 S2 54.05(14) 1_565 . 1_565 yes
Mo1 Mo2 S2 53.07(13) . . . yes
Mo1 Mo2 S3 93.6(3) 1_565 . 1_565 yes
Mo1 Mo2 S3 146.24(9) 1_565 . . yes
Mo1 Mo2 S3 93.2(3) . . . yes
Mo1 Mo2 S3 146.68(9) . . 1_565 yes
Mo1 Mo2 S4 54.3(3) 1_565 . . yes
Mo1 Mo2 S4 55.1(3) . . . yes
S1 Mo2 S2 84.0(3) . . 1_565 yes
S1 Mo2 S2 83.0(3) . . . yes
S1 Mo2 S3 77.1(3) . . 1_565 yes
S1 Mo2 S3 75.8(3) . . . yes
S1 Mo2 S4 163.99(8) . . . yes
S2 Mo2 S2 83.2(3) . . 1_565 yes
S2 Mo2 S3 160.06(10) . . 1_565 yes
S2 Mo2 S3 92.9(4) 1_565 . 1_565 yes
S2 Mo2 S3 91.9(4) . . . yes
S2 Mo2 S3 159.64(11) 1_565 . . yes
S2 Mo2 S4 108.3(3) 1_565 . . yes
S2 Mo2 S4 108.1(3) . . . yes
S3 Mo2 S3 85.1(4) . . 1_565 yes
S3 Mo2 S4 92.0(3) . . . yes
S3 Mo2 S4 91.7(3) 1_565 . . yes
Mo1 S1 Mo1 84.86(8) 1_655 . 1_665 yes
Mo1 S1 Mo2 104.1(4) 1_655 . . yes
Mo1 S1 Mo2 102.9(4) 1_665 . . yes
Mo1 S2 Mo2 71.63(16) . . 1_545 yes
Mo1 S2 Mo2 71.49(17) . . . yes
Mo2 S2 Mo2 83.17(16) . . 1_545 yes
Mo1 S3 Mo2 102.8(3) 1_655 . 1_545 yes
Mo1 S3 Mo2 104.5(3) 1_655 . . yes
Mo2 S3 Mo2 85.06(16) . . 1_545 yes
Mo1 S4 Mo1 83.51(9) . . 1_565 yes
Mo1 S4 Mo2 71.7(2) . . . yes
Mo1 S4 Mo2 71.6(2) 1_565 . . yes
C1 N1 C2 109(2) . . . yes
C1 N1 C3 110(2) . . . yes
C1 N1 C4 109.4(19) . . . yes
C2 N1 C3 110(2) . . . yes
C2 N1 C4 109(2) . . . yes
C3 N1 C4 109(2) . . . yes
N1 C1 H11 109(3) . . . no
N1 C1 H12 110(3) . . . no
N1 C1 H13 110(3) . . . no
H11 C1 H12 110 . . . no
H11 C1 H13 108 . . . no
H12 C1 H13 110 . . . no
N1 C2 H21 109(3) . . . no
N1 C2 H22 110(3) . . . no
N1 C2 H23 109(3) . . . no
H21 C2 H22 109 . . . no
H21 C2 H23 110 . . . no
H22 C2 H23 109 . . . no
N1 C3 H31 110(3) . . . no
N1 C3 H32 109(3) . . . no
N1 C3 H33 110(3) . . . no
H31 C3 H32 109 . . . no
H31 C3 H33 110 . . . no
H32 C3 H33 109 . . . no
N1 C4 H41 110(3) . . . no
N1 C4 H42 110(3) . . . no
N1 C4 H43 110(2) . . . no
H41 C4 H42 109 . . . no
H41 C4 H43 109 . . . no
H42 C4 H43 110 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H23 N1 0.96(4) 2.31(4) 3.07(4) 136(3) 1_545 yes
C3 H32 S3 0.96(3) 2.64(3) 3.57(3) 162(3) 1_556 yes
C3 H32 S4 0.96(3) 2.42(3) 2.78(3) 102(2) 1_646 yes
C4 H41 S1 0.97(4) 2.75(3) 3.41(3) 126(3) 1_545 yes
C4 H43 N1 0.96(4) 1.87(4) 2.75(4) 152(3) 1_545 yes

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
Mo1 Mo2 S1 Mo1 80.3(2) . . . 1_655 no
Mo1 Mo2 S1 Mo1 -169.6(2) 1_565 . . 1_655 no
Mo1 Mo2 S1 Mo1 168.1(2) . . . 1_665 no
Mo1 Mo2 S1 Mo1 -81.7(2) 1_565 . . 1_665 no
Mo1 Mo2 S2 Mo1 -56.6(2) . . 1_565 1_565 no
Mo1 Mo2 S2 Mo1 55.5(2) 1_565 . . . no
Mo1 Mo2 S2 Mo2 72.86(18) . . . 1_545 no
Mo1 Mo2 S2 Mo2 -129.28(12) . . 1_565 1_565 no
Mo1 Mo2 S2 Mo2 128.35(12) 1_565 . . 1_545 no
Mo1 Mo2 S3 Mo1 167.1(3) 1_565 . . 1_655 no
Mo1 Mo2 S3 Mo1 -164.7(3) . . 1_565 1_665 no
Mo1 Mo2 S3 Mo1 -135.4(4) . . . 1_655 no
Mo1 Mo2 S3 Mo2 -33.37(9) . . . 1_545 no
Mo1 Mo2 S3 Mo2 91.6(5) . . 1_565 1_565 no
Mo1 Mo2 S3 Mo2 -90.9(5) 1_565 . . 1_545 no
Mo1 Mo2 S4 Mo1 -89.11(8) 1_565 . . . no
Mo1 Mo2 S4 Mo1 89.11(8) . . . 1_565 no
Mo2 Mo1 Mo2 Mo1 180.00(10) . . 1_545 1_545 no
Mo2 Mo1 Mo2 Mo1 180.00(10) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S1 -43.2(4) 1_545 . . . no
Mo2 Mo1 Mo2 S1 45.3(5) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S2 61.3(3) . . 1_545 . no
Mo2 Mo1 Mo2 S2 -59.9(3) 1_545 . . . no
Mo2 Mo1 Mo2 S2 -134.0(2) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S2 135.4(2) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S3 29.97(18) 1_545 . . . no
Mo2 Mo1 Mo2 S3 -116.2(6) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S3 -29.68(18) . . 1_545 . no
Mo2 Mo1 Mo2 S3 115.9(6) 1_545 . . 1_565 no
Mo2 Mo1 Mo2 S4 -119.2(4) . . 1_545 1_545 no
Mo2 Mo1 Mo2 S4 120.2(3) 1_545 . . . no
Mo2 Mo1 S1 Mo1 -92.1(6) . . 1_445 1_545 no
Mo2 Mo1 S1 Mo1 33.42(10) . . 1_455 1_565 no
Mo2 Mo1 S1 Mo2 164.6(2) . . 1_445 1_445 no
Mo2 Mo1 S1 Mo2 135.4(4) . . 1_455 1_455 no
Mo2 Mo1 S2 Mo2 88.80(16) 1_545 . . . no
Mo2 Mo1 S2 Mo2 -88.80(16) . . . 1_545 no
Mo2 Mo1 S3 Mo2 -80.1(3) . . 1_455 1_455 no
Mo2 Mo1 S3 Mo2 -168.2(2) . . 1_455 1_445 no
Mo2 Mo1 S4 Mo1 -72.7(2) . . . 1_565 no
Mo2 Mo1 S4 Mo1 -128.21(12) 1_545 . . 1_565 no
Mo2 Mo1 S4 Mo1 129.09(12) . . 1_545 1_545 no
Mo2 Mo1 S4 Mo2 56.3(3) . . 1_545 1_545 no
Mo2 Mo1 S4 Mo2 -55.5(3) 1_545 . . . no
S1 Mo1 Mo2 Mo1 -115.4(7) 1_445 . . 1_565 no
S1 Mo1 Mo2 Mo1 -30.0(2) 1_455 . . 1_565 no
S1 Mo1 Mo2 S1 21.4(8) 1_445 . . . no
S1 Mo1 Mo2 S1 106.8(5) 1_455 . . . no
S1 Mo1 Mo2 S2 4.7(7) 1_445 . . . no
S1 Mo1 Mo2 S2 16.1(3) 1_455 . . 1_565 no
S1 Mo1 Mo2 S2 90.1(4) 1_455 . . . no
S1 Mo1 Mo2 S2 -69.4(7) 1_445 . . 1_565 no
S1 Mo1 Mo2 S2 -88.8(4) 1_445 . 1_545 . no
S1 Mo1 Mo2 S2 -2.4(7) 1_455 . 1_545 . no
S1 Mo1 Mo2 S3 -94.1(6) 1_455 . . 1_565 no
S1 Mo1 Mo2 S3 -93.4(7) 1_455 . 1_545 . no
S1 Mo1 Mo2 S3 180.0(3) 1_455 . . . no
S1 Mo1 Mo2 S3 -179.8(3) 1_445 . 1_545 . no
S1 Mo1 Mo2 S3 -179.5(8) 1_445 . . 1_565 no
S1 Mo1 Mo2 S3 94.6(7) 1_445 . . . no
S1 Mo1 Mo2 S4 -89.8(4) 1_455 . . . no
S1 Mo1 Mo2 S4 -175.3(7) 1_445 . . . no
S1 Mo1 S2 Mo2 178.7(4) 1_455 . . 1_545 no
S1 Mo1 S2 Mo2 93.8(4) 1_445 . . 1_545 no
S1 Mo1 S2 Mo2 -177.4(4) 1_445 . . . no
S1 Mo1 S2 Mo2 -92.5(4) 1_455 . . . no
S1 Mo1 S4 Mo1 19.89(15) 1_455 . . 1_565 no
S1 Mo1 S4 Mo1 99.6(13) 1_445 . . 1_565 no
S1 Mo1 S4 Mo2 172.4(12) 1_445 . . . no
S1 Mo1 S4 Mo2 92.6(3) 1_455 . . . no
S1 Mo2 S2 Mo1 -168.1(4) . . . . no
S1 Mo2 S2 Mo1 169.1(4) . . 1_565 1_565 no
S1 Mo2 S2 Mo2 -95.3(4) . . . 1_545 no
S1 Mo2 S2 Mo2 96.4(4) . . 1_565 1_565 no
S1 Mo2 S3 Mo1 0.3(5) . . 1_565 1_665 no
S1 Mo2 S3 Mo1 0.1(5) . . . 1_655 no
S1 Mo2 S3 Mo2 -103.4(4) . . 1_565 1_565 no
S1 Mo2 S3 Mo2 102.1(4) . . . 1_545 no
S2 Mo1 Mo2 Mo1 118.7(3) . . 1_545 1_545 no
S2 Mo1 Mo2 Mo1 -120.1(3) . . . 1_565 no
S2 Mo1 Mo2 S1 -16.0(5) . . 1_545 1_545 no
S2 Mo1 Mo2 S1 16.7(5) . . . . no
S2 Mo1 Mo2 S2 74.1(3) . . 1_545 1_545 no
S2 Mo1 Mo2 S2 -74.1(3) . . . 1_565 no
S2 Mo1 Mo2 S3 -177.5(7) . . 1_545 1_545 no
S2 Mo1 Mo2 S3 89.9(3) . . . . no
S2 Mo1 Mo2 S3 175.8(7) . . . 1_565 no
S2 Mo1 Mo2 S3 -91.0(3) . . 1_545 . no
S2 Mo1 Mo2 S4 -179.9(4) . . . . no
S2 Mo1 Mo2 S4 179.5(5) . . 1_545 1_545 no
S2 Mo1 S1 Mo1 -88.2(2) . . 1_445 1_545 no
S2 Mo1 S1 Mo1 88.9(2) . . 1_455 1_565 no
S2 Mo1 S1 Mo2 168.5(5) . . 1_445 1_445 no
S2 Mo1 S1 Mo2 -169.1(5) . . 1_455 1_455 no
S2 Mo1 S4 Mo1 72.4(3) . . 1_545 1_545 no
S2 Mo1 S4 Mo1 -72.7(3) . . . 1_565 no
S2 Mo1 S4 Mo2 -0.4(4) . . 1_545 1_545 no
S2 Mo1 S4 Mo2 0.1(4) . . . . no
S2 Mo2 S1 Mo1 93.6(5) . . . 1_655 no
S2 Mo2 S1 Mo1 -94.7(5) 1_565 . . 1_665 no
S2 Mo2 S1 Mo1 -178.5(5) . . . 1_665 no
S2 Mo2 S1 Mo1 177.5(5) 1_565 . . 1_655 no
S2 Mo2 S2 Mo1 -107.29(19) . . 1_565 1_565 no
S2 Mo2 S2 Mo1 107.14(19) 1_565 . . . no
S2 Mo2 S2 Mo2 180.00(11) . . 1_565 1_565 no
S2 Mo2 S2 Mo2 179.98(13) 1_565 . . 1_545 no
S2 Mo2 S3 Mo1 -7.0(15) 1_565 . . 1_655 no
S2 Mo2 S3 Mo1 -82.3(4) . . . 1_655 no
S2 Mo2 S3 Mo2 95.0(12) 1_565 . . 1_545 no
S2 Mo2 S3 Mo2 19.74(11) . . . 1_545 no
S2 Mo2 S4 Mo1 0.4(4) 1_565 . . 1_565 no
S2 Mo2 S4 Mo1 -0.1(4) . . . . no
S2 Mo2 S4 Mo1 89.1(4) . . . 1_565 no
S2 Mo2 S4 Mo1 -88.7(4) 1_565 . . . no
S3 Mo1 Mo2 Mo1 42.9(3) 1_455 . . 1_565 no
S3 Mo1 Mo2 S1 179.6(5) 1_455 . . . no
S3 Mo1 Mo2 S2 88.9(4) 1_455 . . 1_565 no
S3 Mo1 Mo2 S2 -164.0(5) 1_455 . 1_545 . no
S3 Mo1 Mo2 S2 163.0(4) 1_455 . . . no
S3 Mo1 Mo2 S3 105.0(4) 1_455 . 1_545 . no
S3 Mo1 Mo2 S3 -107.2(4) 1_455 . . . no
S3 Mo1 Mo2 S3 -21.2(7) 1_455 . . 1_565 no
S3 Mo1 Mo2 S4 -17.0(5) 1_455 . . . no
S3 Mo1 S4 Mo1 95.2(3) 1_455 . . 1_565 no
S3 Mo1 S4 Mo2 167.9(4) 1_455 . . . no
S3 Mo2 S1 Mo1 -0.1(5) . . . 1_655 no
S3 Mo2 S1 Mo1 -88.1(5) 1_565 . . 1_655 no
S3 Mo2 S1 Mo1 -0.3(5) 1_565 . . 1_665 no
S3 Mo2 S1 Mo1 87.8(5) . . . 1_665 no
S3 Mo2 S2 Mo1 -92.7(2) . . . . no
S3 Mo2 S2 Mo1 176.0(11) . . 1_565 1_565 no
S3 Mo2 S2 Mo2 -19.80(13) . . . 1_545 no
S3 Mo2 S2 Mo2 103.3(12) . . 1_565 1_565 no
S3 Mo2 S3 Mo1 78.0(4) 1_565 . . 1_655 no
S3 Mo2 S3 Mo1 -76.3(4) . . 1_565 1_665 no
S3 Mo2 S3 Mo2 179.98(9) 1_565 . . 1_545 no
S3 Mo2 S3 Mo2 180.00(7) . . 1_565 1_565 no
S3 Mo2 S4 Mo1 177.7(4) 1_565 . . . no
S3 Mo2 S4 Mo1 -178.3(4) . . . 1_565 no
S3 Mo2 S4 Mo1 -93.2(4) 1_565 . . 1_565 no
S3 Mo2 S4 Mo1 92.6(4) . . . . no
S4 Mo1 Mo2 Mo1 59.8(3) . . . 1_565 no
S4 Mo1 Mo2 Mo1 134.1(3) 1_545 . . 1_565 no
S4 Mo1 Mo2 Mo1 -135.3(3) . . 1_545 1_545 no
S4 Mo1 Mo2 S1 90.0(5) . . 1_545 1_545 no
S4 Mo1 Mo2 S1 -89.1(5) 1_545 . . . no
S4 Mo1 Mo2 S1 -163.4(6) . . . . no
S4 Mo1 Mo2 S2 179.9(5) . . . . no
S4 Mo1 Mo2 S2 -105.8(4) 1_545 . . . no
S4 Mo1 Mo2 S2 -179.9(3) . . 1_545 1_545 no
S4 Mo1 Mo2 S2 106.0(4) . . 1_545 . no
S4 Mo1 Mo2 S2 105.9(4) . . . 1_565 no
S4 Mo1 Mo2 S2 -179.5(5) 1_545 . 1_545 . no
S4 Mo1 Mo2 S2 -179.9(3) 1_545 . . 1_565 no
S4 Mo1 Mo2 S3 -90.2(4) . . . . no
S4 Mo1 Mo2 S3 -71.5(7) . . 1_545 1_545 no
S4 Mo1 Mo2 S3 89.5(4) 1_545 . 1_545 . no
S4 Mo1 Mo2 S3 -4.3(7) . . . 1_565 no
S4 Mo1 Mo2 S3 15.0(3) . . 1_545 . no
S4 Mo1 Mo2 S3 70.0(7) 1_545 . . 1_565 no
S4 Mo1 Mo2 S3 -15.9(3) 1_545 . . . no
S4 Mo1 Mo2 S4 -74.5(4) . . 1_545 1_545 no
S4 Mo1 Mo2 S4 74.3(4) 1_545 . . . no
S4 Mo1 S1 Mo1 99.1(13) . . 1_445 1_545 no
S4 Mo1 S1 Mo1 -19.85(14) . . 1_455 1_565 no
S4 Mo1 S1 Mo2 -4.3(16) . . 1_445 1_445 no
S4 Mo1 S1 Mo2 82.2(5) . . 1_455 1_455 no
S4 Mo1 S2 Mo2 -88.9(4) . . . 1_545 no
S4 Mo1 S2 Mo2 -0.1(4) . . . . no
S4 Mo1 S2 Mo2 89.2(4) 1_545 . . . no
S4 Mo1 S2 Mo2 0.4(4) 1_545 . . 1_545 no
S4 Mo1 S3 Mo2 -93.7(5) . . 1_455 1_455 no
S4 Mo1 S3 Mo2 178.1(5) . . 1_455 1_445 no
S4 Mo1 S4 Mo1 180.00(11) 1_545 . . 1_565 no
S4 Mo1 S4 Mo1 -180.00(10) . . 1_545 1_545 no
S4 Mo1 S4 Mo2 -107.3(2) 1_545 . . . no
S4 Mo1 S4 Mo2 107.2(2) . . 1_545 1_545 no
S4 Mo2 S2 Mo1 0.1(4) . . . . no
S4 Mo2 S2 Mo1 -0.4(4) . . 1_565 1_565 no
S4 Mo2 S2 Mo2 -73.1(3) . . 1_565 1_565 no
S4 Mo2 S2 Mo2 72.9(3) . . . 1_545 no
S4 Mo2 S3 Mo1 -168.2(5) . . 1_565 1_665 no
S4 Mo2 S3 Mo1 169.5(5) . . . 1_655 no
S4 Mo2 S3 Mo2 88.1(3) . . 1_565 1_565 no
S4 Mo2 S3 Mo2 -88.5(3) . . . 1_545 no

_pd_block_diffractogram_id       NMe4_data
_pd_char_colour                  black # use ICDD colour descriptions
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.009168
_pd_meas_2theta_range_max        119.99672
_pd_meas_2theta_range_min        5.99941
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_number_of_points        12434
_pd_meas_scan_method             cont # options are 'step', 'cont',
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?
_pd_proc_2theta_range_inc        0.009168
_pd_proc_2theta_range_max        119.99672
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.
_pd_proc_2theta_range_min        5.99941
# The next three items are given as text
_pd_proc_ls_background_function  
;
13th order Chebyshev polynomial 
;
_pd_proc_ls_prof_R_factor        0.02673
_pd_proc_ls_prof_wR_expected     0.01390
_pd_proc_ls_prof_wR_factor       0.03515
#===============================================================================
# 8. REFINEMENT DATA
_pd_proc_ls_special_details      ?
_pd_proc_wavelength              1.54056
_pd_spec_mount_mode              transmission # options are 'reflection'
_pd_spec_mounting                
;
deposited between two capton films 
;
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder',


# start Validation Reply Form
_vrf_SYMMS02_NMe4                
;
PROBLEM: No unit-cell angle should be equal to 90 for a triclinic
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
_vrf_PLAT113_NMe4                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group. C2/m Check
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
_vrf_PLAT110_NMe4                
;
PROBLEM: ADDSYM Detects Potential Lattice Centering ..... ? Check
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
_vrf_PLAT111_NMe4                
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 %Fit
RESPONSE: The atom positions represent an ordered, idealized approximation 
of a turbostratically disordered structure. The original structure consists 
of randomly rotating layers stacked in the c direction, lacking 3D
 periodicity. The P1 space group reflects the absence of symmetry elements
 in the turbostratically disordered system. 
;
