# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_PLM35
_database_code_depnum_ccdc_archive 'CCDC 1901701'
loop_
_audit_author_name
_audit_author_address
'Pierric Lemoine'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT413_PLM35               
;
PROBLEM: Short Inter XH3 .. XHn     H9B      ..H9B      .       1.84 Ang
RESPONSE: H9B proton from methyl group of acetone molecule was included
in the structural model considering its calculated position.
However, acetone molecule is isolated in the structure, and consequently,
presents structural disordering. This should explains this alert
on short H ..H contact.
;
_vrf_PLAT971_PLM35               
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From Mo1             3.95 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Br4             3.77 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.93A   From Mo1             3.71 eA-3
RESPONSE: The non-ideal quality of the crystal resulted in some
chemically meaningless residual density peaks in proximity of heavy
atoms. These peaks are, however, small in comparison with corresponding
heavy atoms.
;
_vrf_PLAT972_PLM35               
;
PROBLEM: Check Calcd Resid. Dens.  1.21A   From Mo2            -5.34 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.19A   From Br3            -4.55 eA-3
RESPONSE: The non-ideal quality of the crystal resulted in some
chemically meaningless residual density peaks in proximity of heavy
atoms. These peaks are, however, small in comparison with corresponding
heavy atoms.
;
_vrf_PLAT342_PLM35               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0775 Ang
RESPONSE: We have no chemical explanation for this alert on the bond
precision on C-C bonds.
;
_vrf_PLAT362_PLM35               
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C7       - C9       .       1.29 Ang
RESPONSE: C7 and C9 atoms are from acetone solvent molecule, for which
structural disorder is observed. It explains the short C(sp3)-C(sp2)
bond encountered between these C atoms.
;
_vrf_PLAT430_PLM35               
;
PROBLEM: Short Inter D...A Contact  O1       ..N4       .       2.82 Ang
PROBLEM: Short Inter D...A Contact  O2       ..N5       .       2.81 Ang
RESPONSE: N4 and N5 atoms come from (NH4)+ cations, for which hydrogen atoms
were not localized explaining the short non-bonding interatomic
O1 ..N4 and O2 ..N5 contacts.
;

#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        (NH4)2[Mo6Br8(NCS)6].4(C3H6O)
_chemical_formula_moiety         'C18 H32 Br8 Mo6 N8 O4 S6'
_chemical_formula_sum            'C18 H32 Br8 Mo6 N8 O4 S6'
_chemical_formula_weight         1831.79
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_IT_number           56
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.7258(20)
_cell_length_b                   13.1123(11)
_cell_length_c                   17.0196(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4848.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7569
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_T_max  0.715

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1138
_diffrn_reflns_av_uneti/neti     0.0921
_diffrn_reflns_number            26105
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5580
_reflns_number_gt                3052
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+732.6268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5580
_refine_ls_number_parameters     228
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.1073
_refine_ls_wR_factor_ref         0.2757
_refine_ls_wR_factor_gt          0.2389
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.686
_refine_diff_density_min         -4.074
_refine_diff_density_rms         0.393

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.22334(10) 0.65982(14) 0.15417(10) 0.0163(4) Uani 1 1 d . . . . .
Mo2 Mo 0.22329(10) 0.65965(14) 0.30894(10) 0.0183(4) Uani 1 1 d . . . . .
Mo3 Mo 0.32666(9) 0.68793(13) 0.23122(11) 0.0174(4) Uani 1 1 d . . . . .
Br1 Br 0.12123(11) 0.63404(17) 0.23126(15) 0.0274(5) Uani 1 1 d . . . . .
Br2 Br 0.27360(12) 0.50984(15) 0.23148(14) 0.0257(5) Uani 1 1 d . . . . .
Br3 Br 0.32622(13) 0.68892(19) 0.38376(13) 0.0272(6) Uani 1 1 d . . . . .
Br4 Br 0.32577(12) 0.68860(17) 0.07830(12) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.1912(12) 0.5563(16) 0.0670(12) 0.036(6) Uani 1 1 d . . . . .
C1 C 0.1746(13) 0.4976(19) 0.0200(15) 0.032(6) Uani 1 1 d . . . . .
S1 S 0.1513(5) 0.4191(7) -0.0461(5) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.1929(11) 0.5566(15) 0.3954(12) 0.031(5) Uani 1 1 d . . . . .
C2 C 0.1741(14) 0.4997(19) 0.4410(15) 0.034(6) Uani 1 1 d . U . . .
S2 S 0.1494(4) 0.4199(7) 0.5090(5) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.4636(16) 0.592(2) 0.2125(15) 0.043(7) Uani 1 1 d . . . . .
N3 N 0.4151(10) 0.6201(16) 0.2263(14) 0.033(5) Uani 1 1 d . . . . .
S3 S 0.5336(5) 0.5562(9) 0.1884(7) 0.080(3) Uani 1 1 d . . . . .
N4 N 0.000000 0.000000 0.000000 0.058(11) Uani 1 2 d S . P . .
N5 N 0.250000 0.250000 0.059(3) 0.073(13) Uani 1 2 d S T P . .
C4 C 0.512(2) 0.285(4) 0.526(3) 0.089(16) Uani 1 1 d . . . . .
C5 C 0.514(2) 0.309(4) 0.440(3) 0.104(18) Uani 1 1 d . . . . .
H5A H 0.502524 0.379273 0.431794 0.156 Uiso 1 1 calc R U . . .
H5B H 0.555001 0.298622 0.420129 0.156 Uiso 1 1 calc R U . . .
H5C H 0.485902 0.265711 0.412318 0.156 Uiso 1 1 calc R U . . .
C6 C 0.506(3) 0.376(5) 0.579(4) 0.13(2) Uani 1 1 d . U . . .
H6A H 0.495334 0.435001 0.548990 0.197 Uiso 1 1 calc R U . . .
H6B H 0.474546 0.362754 0.617414 0.197 Uiso 1 1 calc R U . . .
H6C H 0.544519 0.387649 0.605659 0.197 Uiso 1 1 calc R U . . .
O1 O 0.525(2) 0.202(3) 0.547(3) 0.127(14) Uani 1 1 d . . . . .
C7 C 0.132(3) 0.234(3) 0.231(3) 0.077(13) Uani 1 1 d . . . . .
C8 C 0.077(2) 0.161(4) 0.235(3) 0.11(2) Uani 1 1 d . . . . .
H8A H 0.059884 0.152818 0.183637 0.171 Uiso 1 1 calc R U . . .
H8B H 0.090688 0.096432 0.254707 0.171 Uiso 1 1 calc R U . . .
H8C H 0.046719 0.189194 0.269755 0.171 Uiso 1 1 calc R U . . .
C9 C 0.166(3) 0.262(5) 0.289(4) 0.16(3) Uani 1 1 d . . . . .
H9A H 0.151207 0.231708 0.336864 0.236 Uiso 1 1 calc R U . . .
H9B H 0.207970 0.241064 0.280456 0.236 Uiso 1 1 calc R U . . .
H9C H 0.164874 0.335265 0.294266 0.236 Uiso 1 1 calc R U . . .
O2 O 0.154(3) 0.277(7) 0.168(4) 0.26(4) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.13(2) . ?
Mo1 Br4 2.599(3) 2_565 ?
Mo1 Br1 2.599(3) . ?
Mo1 Br4 2.600(3) . ?
Mo1 Br2 2.606(3) . ?
Mo1 Mo3 2.624(3) 2_565 ?
Mo1 Mo3 2.626(3) . ?
Mo1 Mo1 2.633(4) 2_565 ?
Mo1 Mo2 2.634(2) . ?
Mo2 N2 2.10(2) . ?
Mo2 Br3 2.592(3) 2_565 ?
Mo2 Br3 2.602(3) . ?
Mo2 Br1 2.603(3) . ?
Mo2 Br2 2.606(3) . ?
Mo2 Mo3 2.631(3) 2_565 ?
Mo2 Mo3 2.633(3) . ?
Mo2 Mo2 2.638(4) 2_565 ?
Mo3 N3 2.12(2) . ?
Mo3 Br1 2.594(3) 2_565 ?
Mo3 Br3 2.596(3) . ?
Mo3 Br4 2.603(3) . ?
Mo3 Br2 2.604(3) . ?
N1 C1 1.17(3) . ?
C1 S1 1.61(3) . ?
N2 C2 1.15(3) . ?
C2 S2 1.65(3) . ?
C3 N3 1.14(4) . ?
C3 S3 1.64(4) . ?
C4 O1 1.19(5) . ?
C4 C5 1.49(7) . ?
C4 C6 1.50(7) . ?
C7 C9 1.30(7) . ?
C7 O2 1.30(7) . ?
C7 C8 1.53(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
N1 Mo1 Br4 90.4(6) . 2_565 ?
N1 Mo1 Br1 89.4(7) . . ?
Br4 Mo1 Br1 90.00(10) 2_565 . ?
N1 Mo1 Br4 91.5(7) . . ?
Br4 Mo1 Br4 89.63(11) 2_565 . ?
Br1 Mo1 Br4 179.01(11) . . ?
N1 Mo1 Br2 90.4(6) . . ?
Br4 Mo1 Br2 179.11(12) 2_565 . ?
Br1 Mo1 Br2 90.26(9) . . ?
Br4 Mo1 Br2 90.09(10) . . ?
N1 Mo1 Mo3 134.3(7) . 2_565 ?
Br4 Mo1 Mo3 59.78(8) 2_565 2_565 ?
Br1 Mo1 Mo3 59.56(8) . 2_565 ?
Br4 Mo1 Mo3 119.48(9) . 2_565 ?
Br2 Mo1 Mo3 119.69(9) . 2_565 ?
N1 Mo1 Mo3 135.9(7) . . ?
Br4 Mo1 Mo3 119.45(10) 2_565 . ?
Br1 Mo1 Mo3 119.72(10) . . ?
Br4 Mo1 Mo3 59.73(8) . . ?
Br2 Mo1 Mo3 59.71(8) . . ?
Mo3 Mo1 Mo3 89.86(9) 2_565 . ?
N1 Mo1 Mo1 135.8(6) . 2_565 ?
Br4 Mo1 Mo1 59.59(8) 2_565 2_565 ?
Br1 Mo1 Mo1 119.49(11) . 2_565 ?
Br4 Mo1 Mo1 59.55(8) . 2_565 ?
Br2 Mo1 Mo1 119.56(11) . 2_565 ?
Mo3 Mo1 Mo1 59.93(8) 2_565 2_565 ?
Mo3 Mo1 Mo1 59.85(8) . 2_565 ?
N1 Mo1 Mo2 134.1(6) . . ?
Br4 Mo1 Mo2 119.82(10) 2_565 . ?
Br1 Mo1 Mo2 59.65(9) . . ?
Br4 Mo1 Mo2 119.80(11) . . ?
Br2 Mo1 Mo2 59.64(8) . . ?
Mo3 Mo1 Mo2 60.05(7) 2_565 . ?
Mo3 Mo1 Mo2 60.07(8) . . ?
Mo1 Mo1 Mo2 90.05(6) 2_565 . ?
N2 Mo2 Br3 91.0(6) . 2_565 ?
N2 Mo2 Br3 91.3(6) . . ?
Br3 Mo2 Br3 90.18(11) 2_565 . ?
N2 Mo2 Br1 90.3(6) . . ?
Br3 Mo2 Br1 89.71(10) 2_565 . ?
Br3 Mo2 Br1 178.44(11) . . ?
N2 Mo2 Br2 90.1(6) . . ?
Br3 Mo2 Br2 178.88(11) 2_565 . ?
Br3 Mo2 Br2 89.90(10) . . ?
Br1 Mo2 Br2 90.18(10) . . ?
N2 Mo2 Mo3 135.2(7) . 2_565 ?
Br3 Mo2 Mo3 59.60(8) 2_565 2_565 ?
Br3 Mo2 Mo3 119.25(10) . 2_565 ?
Br1 Mo2 Mo3 59.42(8) . 2_565 ?
Br2 Mo2 Mo3 119.43(9) . 2_565 ?
N2 Mo2 Mo3 135.2(7) . . ?
Br3 Mo2 Mo3 119.53(10) 2_565 . ?
Br3 Mo2 Mo3 59.47(8) . . ?
Br1 Mo2 Mo3 119.32(10) . . ?
Br2 Mo2 Mo3 59.62(8) . . ?
Mo3 Mo2 Mo3 89.56(9) 2_565 . ?
N2 Mo2 Mo1 134.4(6) . . ?
Br3 Mo2 Mo1 119.39(10) 2_565 . ?
Br3 Mo2 Mo1 119.28(11) . . ?
Br1 Mo2 Mo1 59.51(9) . . ?
Br2 Mo2 Mo1 59.64(8) . . ?
Mo3 Mo2 Mo1 59.79(7) 2_565 . ?
Mo3 Mo2 Mo1 59.81(8) . . ?
N2 Mo2 Mo2 135.6(6) . 2_565 ?
Br3 Mo2 Mo2 59.65(9) 2_565 2_565 ?
Br3 Mo2 Mo2 59.30(9) . 2_565 ?
Br1 Mo2 Mo2 119.38(11) . 2_565 ?
Br2 Mo2 Mo2 119.50(11) . 2_565 ?
Mo3 Mo2 Mo2 59.95(8) 2_565 2_565 ?
Mo3 Mo2 Mo2 59.88(8) . 2_565 ?
Mo1 Mo2 Mo2 89.95(6) . 2_565 ?
N3 Mo3 Br1 89.0(6) . 2_565 ?
N3 Mo3 Br3 92.6(7) . . ?
Br1 Mo3 Br3 89.82(10) 2_565 . ?
N3 Mo3 Br4 88.2(6) . . ?
Br1 Mo3 Br4 90.03(10) 2_565 . ?
Br3 Mo3 Br4 179.20(12) . . ?
N3 Mo3 Br2 91.4(6) . . ?
Br1 Mo3 Br2 179.58(12) 2_565 . ?
Br3 Mo3 Br2 90.06(10) . . ?
Br4 Mo3 Br2 90.08(9) . . ?
N3 Mo3 Mo1 132.5(6) . 2_565 ?
Br1 Mo3 Mo1 59.75(8) 2_565 2_565 ?
Br3 Mo3 Mo1 119.63(10) . 2_565 ?
Br4 Mo3 Mo1 59.64(8) . 2_565 ?
Br2 Mo3 Mo1 119.98(10) . 2_565 ?
N3 Mo3 Mo1 134.1(6) . . ?
Br1 Mo3 Mo1 119.97(10) 2_565 . ?
Br3 Mo3 Mo1 119.79(11) . . ?
Br4 Mo3 Mo1 59.65(8) . . ?
Br2 Mo3 Mo1 59.77(8) . . ?
Mo1 Mo3 Mo1 60.22(8) 2_565 . ?
N3 Mo3 Mo2 135.5(6) . 2_565 ?
Br1 Mo3 Mo2 59.76(8) 2_565 2_565 ?
Br3 Mo3 Mo2 59.46(8) . 2_565 ?
Br4 Mo3 Mo2 119.81(10) . 2_565 ?
Br2 Mo3 Mo2 119.85(10) . 2_565 ?
Mo1 Mo3 Mo2 60.17(6) 2_565 2_565 ?
Mo1 Mo3 Mo2 90.29(8) . 2_565 ?
N3 Mo3 Mo2 137.2(6) . . ?
Br1 Mo3 Mo2 119.92(10) 2_565 . ?
Br3 Mo3 Mo2 59.68(9) . . ?
Br4 Mo3 Mo2 119.77(10) . . ?
Br2 Mo3 Mo2 59.68(8) . . ?
Mo1 Mo3 Mo2 90.29(8) 2_565 . ?
Mo1 Mo3 Mo2 60.12(7) . . ?
Mo2 Mo3 Mo2 60.16(9) 2_565 . ?
Mo3 Br1 Mo1 60.69(8) 2_565 . ?
Mo3 Br1 Mo2 60.82(8) 2_565 . ?
Mo1 Br1 Mo2 60.84(7) . . ?
Mo3 Br2 Mo1 60.53(7) . . ?
Mo3 Br2 Mo2 60.70(8) . . ?
Mo1 Br2 Mo2 60.71(7) . . ?
Mo2 Br3 Mo3 60.93(8) 2_565 . ?
Mo2 Br3 Mo2 61.05(9) 2_565 . ?
Mo3 Br3 Mo2 60.86(8) . . ?
Mo1 Br4 Mo1 60.86(9) 2_565 . ?
Mo1 Br4 Mo3 60.58(7) 2_565 . ?
Mo1 Br4 Mo3 60.62(8) . . ?
C1 N1 Mo1 178(2) . . ?
N1 C1 S1 179(3) . . ?
C2 N2 Mo2 177(2) . . ?
N2 C2 S2 178(3) . . ?
N3 C3 S3 177(3) . . ?
C3 N3 Mo3 169(2) . . ?
O1 C4 C5 119(5) . . ?
O1 C4 C6 124(5) . . ?
C5 C4 C6 115(5) . . ?
C9 C7 O2 108(6) . . ?
C9 C7 C8 126(6) . . ?
O2 C7 C8 127(6) . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PLM35                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, pentane'
_exptl_crystal_preparation       Luminescent
