# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2068677'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T10:23:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '5(Mo6 O19), 9(C14 H16 S8), 8.67(C H Cl3)'
_chemical_formula_sum            'C134.67 H152.67 Cl26 Mo30 O95 S72'
_chemical_formula_weight         9399.45
_chemical_absolute_configuration rmad

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_Int_Tables_number      155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   19.942(6)
_cell_length_b                   19.942(3)
_cell_length_c                   62.82(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21635(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    14238
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      24.998

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

_exptl_crystal_description       hexagone
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_F_000             13724

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

_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.921

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_number            100276
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.829
_reflns_number_total             8466
_reflns_number_gt                4247
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1088.4227P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8466
_refine_ls_number_parameters     499
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.069
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(16)
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.149

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
H H 0 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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
C1 C 0.484(3) 0.9673(11) 0.1418(3) 0.057(5) Uani 1 1 d . . . . .
C2 C 0.494(2) 0.9889(11) 0.1626(3) 0.051(5) Uani 1 1 d . . . . .
C3 C 0.435(2) 0.933(3) 0.1040(6) 0.078(14) Uani 1 1 d . . . . .
C4 C 0.506(2) 0.944(2) 0.1022(6) 0.064(11) Uani 1 1 d . . . . .
C5 C 0.481(3) 1.029(2) 0.2006(7) 0.063(12) Uani 1 1 d . . . . .
C6 C 0.551(3) 1.030(2) 0.2002(7) 0.059(11) Uani 1 1 d . U . . .
C7 C 0.412(3) 0.886(3) 0.0615(7) 0.093(15) Uani 1 1 d . . . . .
H7 H 0.369512 0.840451 0.054758 0.111 Uiso 1 1 calc R U . . .
C8 C 0.472(3) 0.862(3) 0.0661(8) 0.090(15) Uani 1 1 d . . . . .
H8 H 0.490942 0.854757 0.05244 0.108 Uiso 1 1 calc R U . . .
C9 C 0.443(3) 0.952(3) 0.0431(9) 0.17(2) Uani 1 1 d . . . . .
H9A H 0.403929 0.966296 0.040455 0.252 Uiso 1 1 calc R U . . .
H9B H 0.489559 0.997023 0.047793 0.252 Uiso 1 1 calc R U . . .
H9C H 0.452618 0.932518 0.030298 0.252 Uiso 1 1 calc R U . . .
C10 C 0.439(2) 0.787(2) 0.0782(5) 0.102(13) Uani 1 1 d . . . . .
H10A H 0.478817 0.774504 0.080805 0.154 Uiso 1 1 calc R U . . .
H10B H 0.418345 0.792071 0.091579 0.154 Uiso 1 1 calc R U . . .
H10C H 0.398225 0.746528 0.070008 0.154 Uiso 1 1 calc R U . . .
C11 C 0.506(3) 1.085(3) 0.2415(6) 0.107(15) Uani 1 1 d . U . . .
H11 H 0.541129 1.140319 0.238438 0.129 Uiso 1 1 calc R U . . .
C12 C 0.551(3) 1.045(3) 0.2453(7) 0.109(16) Uani 1 1 d . U . . .
H12 H 0.515203 0.990355 0.248197 0.131 Uiso 1 1 calc R U . . .
C13 C 0.455(3) 1.078(3) 0.2613(7) 0.125(19) Uani 1 1 d . . . . .
H13A H 0.42659 1.104501 0.25845 0.188 Uiso 1 1 calc R U . . .
H13B H 0.419605 1.024715 0.264151 0.188 Uiso 1 1 calc R U . . .
H13C H 0.488019 1.101585 0.273403 0.188 Uiso 1 1 calc R U . . .
C14 C 0.614(4) 1.080(4) 0.2645(7) 0.16(3) Uani 1 1 d . . . . .
H14A H 0.640063 1.05148 0.265765 0.243 Uiso 1 1 calc R U . . .
H14B H 0.650653 1.133692 0.261511 0.243 Uiso 1 1 calc R U . . .
H14C H 0.587396 1.077242 0.277581 0.243 Uiso 1 1 calc R U . . .
C15 C 0.822(2) 0.6513(12) 0.1563(3) 0.044(5) Uani 1 1 d . . . . .
C16 C 0.765(2) 0.606(3) 0.1196(6) 0.058(10) Uani 1 1 d . . . . .
C17 C 0.834(2) 0.613(2) 0.1181(7) 0.067(12) Uani 1 1 d . . . . .
C18 C 0.741(3) 0.552(3) 0.0776(8) 0.108(18) Uani 1 1 d . . . . .
H18 H 0.699069 0.5091 0.06989 0.129 Uiso 1 1 calc R U . . .
C19 C 0.800(4) 0.530(3) 0.0814(8) 0.12(2) Uani 1 1 d . . . . .
H19 H 0.819422 0.524054 0.067599 0.142 Uiso 1 1 calc R U . . .
C20 C 0.784(9) 0.621(3) 0.0606(8) 0.41(11) Uani 1 1 d . . . . .
H20A H 0.750446 0.640579 0.056781 0.616 Uiso 1 1 calc R U . . .
H20B H 0.830744 0.66179 0.066745 0.616 Uiso 1 1 calc R U . . .
H20C H 0.796448 0.601534 0.048128 0.616 Uiso 1 1 calc R U . . .
C21 C 0.775(3) 0.454(2) 0.0949(7) 0.18(3) Uani 1 1 d . . . . .
H21A H 0.818691 0.445746 0.096332 0.266 Uiso 1 1 calc R U . . .
H21B H 0.758611 0.459605 0.108811 0.266 Uiso 1 1 calc R U . . .
H21C H 0.733719 0.410356 0.087848 0.266 Uiso 1 1 calc R U . . .
C22 C 0.666667 0.333333 0.2630(10) 0.111(17) Uani 1 3 d S T P . .
H22 H 0.666668 0.333334 0.247413 0.134 Uiso 1 3 calc R U P . .
Mo1 Mo 0.3893(3) 0.77637(12) -0.02860(3) 0.0616(6) Uani 1 1 d . . . . .
Mo2 Mo 0.2798(2) 0.7229(2) 0.01392(3) 0.0567(5) Uani 1 1 d . . . . .
Mo3 Mo 0.2786(2) 0.7216(2) 0.14526(2) 0.0390(4) Uani 1 1 d . . . . .
Mo4 Mo 0.6101(2) 0.3863(2) 0.15895(3) 0.0573(5) Uani 1 1 d . . . . .
Mo5 Mo 0.7199(2) 0.44341(12) 0.20170(3) 0.0615(6) Uani 1 1 d . . . . .
O1 O 0.3349(13) 0.7959(13) -0.0071(4) 0.060(7) Uani 1 1 d . . . . .
O2 O 0.244(2) 0.764(2) 0.0296(3) 0.084(6) Uani 1 1 d . . . . .
O3 O 0.1970(14) 0.6671(16) -0.0078(4) 0.076(9) Uani 1 1 d . . . . .
O4 O 0.3806(16) 0.7559(8) 0.02670(18) 0.061(4) Uani 1 1 d . . . . .
O5 O 0.333333 0.666667 -0.0072(3) 0.043(5) Uani 1 3 d S T P . .
O6 O 0.4207(9) 0.7110(19) -0.0417(2) 0.076(5) Uani 1 1 d . . . . .
O7 O 0.435(2) 0.8583(10) -0.0437(3) 0.099(8) Uani 1 1 d . . . . .
O8 O 0.2395(17) 0.7600(17) 0.1292(2) 0.057(4) Uani 1 1 d . . . . .
O9 O 0.2015(13) 0.666667 0.166667 0.050(9) Uani 1 2 d S T P . .
O10 O 0.333333 0.8017(12) 0.166667 0.038(8) Uani 1 2 d S T P . .
O11 O 0.333333 0.666667 0.166667 0.042(7) Uani 1 6 d S T P . .
O12 O 0.3758(14) 0.7551(7) 0.13210(17) 0.040(3) Uani 1 1 d . . . . .
O13 O 0.6644(15) 0.4661(14) 0.1805(4) 0.062(8) Uani 1 1 d . . . . .
O14 O 0.666667 0.333333 0.1803(3) 0.045(5) Uani 1 3 d S T P . .
O15 O 0.5316(15) 0.3305(16) 0.1806(4) 0.071(8) Uani 1 1 d . . . . .
O16 O 0.7057(15) 0.4204(8) 0.1463(2) 0.060(4) Uani 1 1 d . . . . .
O17 O 0.5694(18) 0.425(2) 0.1436(2) 0.063(4) Uani 1 1 d . . . . .
O18 O 0.7553(8) 0.3807(16) 0.2150(2) 0.062(4) Uani 1 1 d . . . . .
O19 O 0.7560(19) 0.5231(9) 0.2172(3) 0.073(5) Uani 1 1 d . . . . .
S1 S 0.4035(6) 0.9447(6) 0.12807(17) 0.062(3) Uani 1 1 d . . . . .
S2 S 0.5557(7) 0.9620(8) 0.12667(18) 0.081(4) Uani 1 1 d . . . . .
S3 S 0.4300(7) 1.0014(5) 0.17696(17) 0.062(3) Uani 1 1 d . . . . .
S4 S 0.5751(7) 1.0036(6) 0.17661(16) 0.061(3) Uani 1 1 d . . . . .
S5 S 0.3694(10) 0.9070(13) 0.0829(2) 0.161(8) Uani 1 1 d . . . . .
S6 S 0.5549(7) 0.9393(9) 0.0800(2) 0.104(4) Uani 1 1 d . . . . .
S7 S 0.4341(8) 1.0452(7) 0.22116(19) 0.082(4) Uani 1 1 d . . . . .
S8 S 0.6117(8) 1.0526(7) 0.22203(18) 0.077(3) Uani 1 1 d . . . . .
S9 S 0.7398(7) 0.6277(10) 0.1430(2) 0.103(5) Uani 1 1 d . . . . .
S10 S 0.8871(7) 0.6405(10) 0.14179(19) 0.103(5) Uani 1 1 d . . . . .
S11 S 0.6987(9) 0.5721(15) 0.0993(2) 0.168(9) Uani 1 1 d . . . . .
S12 S 0.8810(8) 0.6012(13) 0.0963(2) 0.170(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5745(12) 0.289(2) 0.2743(4) 0.322(12) 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
C1 C2 1.36(3) . ?
C1 S1 1.67(5) . ?
C1 S2 1.77(5) . ?
C2 S3 1.69(4) . ?
C2 S4 1.73(4) . ?
C3 C4 1.33(3) . ?
C3 S1 1.70(4) . ?
C3 S5 1.74(4) . ?
C4 S6 1.73(4) . ?
C4 S2 1.77(4) . ?
C5 C6 1.38(3) . ?
C5 S7 1.72(5) . ?
C5 S3 1.73(5) . ?
C6 S4 1.72(4) . ?
C6 S8 1.73(5) . ?
C7 C8 1.52(5) . ?
C7 C9 1.62(6) . ?
C7 S5 1.75(4) . ?
C7 H7 0.98 . ?
C8 C10 1.51(6) . ?
C8 S6 1.82(4) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.51(5) . ?
C11 C13 1.56(6) . ?
C11 S7 1.78(5) . ?
C11 H11 0.98 . ?
C12 C14 1.62(7) . ?
C12 S8 1.85(4) . ?
C12 H12 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C15 1.41(3) 12_565 ?
C15 S9 1.68(4) . ?
C15 S10 1.68(4) . ?
C16 C17 1.32(3) . ?
C16 S9 1.68(4) . ?
C16 S11 1.71(4) . ?
C17 S12 1.73(4) . ?
C17 S10 1.75(4) . ?
C18 C19 1.47(5) . ?
C18 C20 1.60(8) . ?
C18 S11 1.75(5) . ?
C18 H18 0.98 . ?
C19 C21 1.59(7) . ?
C19 S12 1.79(5) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 Cl1 1.74(3) . ?
C22 Cl1 1.74(3) 2_655 ?
C22 Cl1 1.74(3) 4_665 ?
C22 H22 0.98 . ?
Mo1 O7 1.706(16) . ?
Mo1 O1 1.89(2) . ?
Mo1 O6 1.90(3) . ?
Mo1 O3 1.93(3) 4_565 ?
Mo1 O6 1.95(3) 2_665 ?
Mo1 O5 2.322(11) . ?
Mo2 O2 1.649(15) . ?
Mo2 O1 1.86(2) . ?
Mo2 O4 1.89(3) 2_665 ?
Mo2 O4 1.95(3) . ?
Mo2 O3 2.00(2) . ?
Mo2 O5 2.315(11) . ?
Mo3 O8 1.676(12) . ?
Mo3 O12 1.89(2) . ?
Mo3 O9 1.920(14) . ?
Mo3 O10 1.951(14) . ?
Mo3 O12 1.96(2) 2_665 ?
Mo3 O11 2.3236(15) . ?
Mo4 O17 1.685(13) . ?
Mo4 O16 1.85(3) . ?
Mo4 O15 1.95(2) . ?
Mo4 O13 1.96(2) . ?
Mo4 O16 1.96(2) 2_655 ?
Mo4 O14 2.319(12) . ?
Mo5 O19 1.689(15) . ?
Mo5 O18 1.91(3) . ?
Mo5 O15 1.92(3) 4_665 ?
Mo5 O13 1.92(2) . ?
Mo5 O18 1.96(3) 2_655 ?
Mo5 O14 2.329(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 124(4) . . ?
C2 C1 S2 122(4) . . ?
S1 C1 S2 113.6(11) . . ?
C1 C2 S3 123(4) . . ?
C1 C2 S4 122(4) . . ?
S3 C2 S4 114.7(12) . . ?
C4 C3 S1 119(4) . . ?
C4 C3 S5 124(4) . . ?
S1 C3 S5 117(2) . . ?
C3 C4 S6 130(4) . . ?
C3 C4 S2 114(4) . . ?
S6 C4 S2 116(2) . . ?
C6 C5 S7 131(5) . . ?
C6 C5 S3 115(4) . . ?
S7 C5 S3 114(3) . . ?
C5 C6 S4 116(4) . . ?
C5 C6 S8 124(4) . . ?
S4 C6 S8 120(3) . . ?
C8 C7 C9 111(4) . . ?
C8 C7 S5 119(4) . . ?
C9 C7 S5 112(3) . . ?
C8 C7 H7 104.4 . . ?
C9 C7 H7 104.4 . . ?
S5 C7 H7 104.4 . . ?
C10 C8 C7 113(4) . . ?
C10 C8 S6 111(3) . . ?
C7 C8 S6 111(4) . . ?
C10 C8 H8 107.4 . . ?
C7 C8 H8 107.4 . . ?
S6 C8 H8 107.4 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111(4) . . ?
C12 C11 S7 116(4) . . ?
C13 C11 S7 101(3) . . ?
C12 C11 H11 109.4 . . ?
C13 C11 H11 109.4 . . ?
S7 C11 H11 109.4 . . ?
C11 C12 C14 115(5) . . ?
C11 C12 S8 112(4) . . ?
C14 C12 S8 103(3) . . ?
C11 C12 H12 108.8 . . ?
C14 C12 H12 108.8 . . ?
S8 C12 H12 108.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 S9 123.4(10) 12_565 . ?
C15 C15 S10 122.8(10) 12_565 . ?
S9 C15 S10 113.7(10) . . ?
C17 C16 S9 118(4) . . ?
C17 C16 S11 123(4) . . ?
S9 C16 S11 119(2) . . ?
C16 C17 S12 130(4) . . ?
C16 C17 S10 114(4) . . ?
S12 C17 S10 116(2) . . ?
C19 C18 C20 102(7) . . ?
C19 C18 S11 119(5) . . ?
C20 C18 S11 116(4) . . ?
C19 C18 H18 106.3 . . ?
C20 C18 H18 106.3 . . ?
S11 C18 H18 106.3 . . ?
C18 C19 C21 118(5) . . ?
C18 C19 S12 113(4) . . ?
C21 C19 S12 102(4) . . ?
C18 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
S12 C19 H19 108.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl1 C22 Cl1 105(2) . 2_655 ?
Cl1 C22 Cl1 105(2) . 4_665 ?
Cl1 C22 Cl1 105(2) 2_655 4_665 ?
Cl1 C22 H22 114 . . ?
Cl1 C22 H22 114 2_655 . ?
Cl1 C22 H22 114 4_665 . ?
O7 Mo1 O1 106.6(12) . . ?
O7 Mo1 O6 102.4(12) . . ?
O1 Mo1 O6 150.9(9) . . ?
O7 Mo1 O3 98.1(15) . 4_565 ?
O1 Mo1 O3 86.9(7) . 4_565 ?
O6 Mo1 O3 88.1(9) . 4_565 ?
O7 Mo1 O6 107.0(14) . 2_665 ?
O1 Mo1 O6 86.8(9) . 2_665 ?
O6 Mo1 O6 85.7(10) . 2_665 ?
O3 Mo1 O6 154.9(9) 4_565 2_665 ?
O7 Mo1 O5 177.0(14) . . ?
O1 Mo1 O5 74.1(7) . . ?
O6 Mo1 O5 76.8(7) . . ?
O3 Mo1 O5 79.0(7) 4_565 . ?
O6 Mo1 O5 75.9(7) 2_665 . ?
O2 Mo2 O1 105.6(13) . . ?
O2 Mo2 O4 103.0(12) . 2_665 ?
O1 Mo2 O4 151.4(9) . 2_665 ?
O2 Mo2 O4 102.5(13) . . ?
O1 Mo2 O4 85.6(8) . . ?
O4 Mo2 O4 88.1(8) 2_665 . ?
O2 Mo2 O3 103.8(14) . . ?
O1 Mo2 O3 87.2(7) . . ?
O4 Mo2 O3 86.3(8) 2_665 . ?
O4 Mo2 O3 153.7(10) . . ?
O2 Mo2 O5 178.2(10) . . ?
O1 Mo2 O5 74.8(8) . . ?
O4 Mo2 O5 76.7(6) 2_665 . ?
O4 Mo2 O5 75.7(7) . . ?
O3 Mo2 O5 78.0(8) . . ?
O8 Mo3 O12 101.8(11) . . ?
O8 Mo3 O9 105.1(12) . . ?
O12 Mo3 O9 153.1(8) . . ?
O8 Mo3 O10 103.8(10) . . ?
O12 Mo3 O10 87.5(4) . . ?
O9 Mo3 O10 86.85(14) . . ?
O8 Mo3 O12 102.5(10) . 2_665 ?
O12 Mo3 O12 86.7(7) . 2_665 ?
O9 Mo3 O12 86.8(4) . 2_665 ?
O10 Mo3 O12 153.7(8) . 2_665 ?
O8 Mo3 O11 178.3(5) . . ?
O12 Mo3 O11 77.3(5) . . ?
O9 Mo3 O11 75.9(7) . . ?
O10 Mo3 O11 77.6(6) . . ?
O12 Mo3 O11 76.1(5) 2_665 . ?
O17 Mo4 O16 103.2(11) . . ?
O17 Mo4 O15 103.3(12) . . ?
O16 Mo4 O15 153.5(9) . . ?
O17 Mo4 O13 102.7(12) . . ?
O16 Mo4 O13 87.1(9) . . ?
O15 Mo4 O13 86.6(6) . . ?
O17 Mo4 O16 105.7(11) . 2_655 ?
O16 Mo4 O16 86.3(9) . 2_655 ?
O15 Mo4 O16 87.1(10) . 2_655 ?
O13 Mo4 O16 151.7(9) . 2_655 ?
O17 Mo4 O14 179.5(13) . . ?
O16 Mo4 O14 76.7(6) . . ?
O15 Mo4 O14 76.8(8) . . ?
O13 Mo4 O14 76.8(8) . . ?
O16 Mo4 O14 74.8(7) 2_655 . ?
O19 Mo5 O18 103.8(12) . . ?
O19 Mo5 O15 104.3(13) . 4_665 ?
O18 Mo5 O15 87.1(10) . 4_665 ?
O19 Mo5 O13 101.7(13) . . ?
O18 Mo5 O13 154.5(10) . . ?
O15 Mo5 O13 87.5(6) 4_665 . ?
O19 Mo5 O18 102.5(12) . 2_655 ?
O18 Mo5 O18 86.4(9) . 2_655 ?
O15 Mo5 O18 153.3(9) 4_665 2_655 ?
O13 Mo5 O18 87.3(9) . 2_655 ?
O19 Mo5 O14 178.3(13) . . ?
O18 Mo5 O14 77.3(7) . . ?
O15 Mo5 O14 77.0(8) 4_665 . ?
O13 Mo5 O14 77.2(8) . . ?
O18 Mo5 O14 76.3(6) 2_655 . ?
Mo2 O1 Mo1 121.3(13) . . ?
Mo1 O3 Mo2 113.0(12) 2_665 . ?
Mo2 O4 Mo2 117.3(6) 4_565 . ?
Mo2 O5 Mo2 90.3(5) 4_565 2_665 ?
Mo2 O5 Mo2 90.3(5) 4_565 . ?
Mo2 O5 Mo2 90.3(5) 2_665 . ?
Mo2 O5 Mo1 89.98(14) 4_565 . ?
Mo2 O5 Mo1 179.7(7) 2_665 . ?
Mo2 O5 Mo1 89.79(14) . . ?
Mo2 O5 Mo1 179.7(7) 4_565 2_665 ?
Mo2 O5 Mo1 89.79(14) 2_665 2_665 ?
Mo2 O5 Mo1 89.98(14) . 2_665 ?
Mo1 O5 Mo1 89.9(5) . 2_665 ?
Mo2 O5 Mo1 89.79(14) 4_565 4_565 ?
Mo2 O5 Mo1 89.98(14) 2_665 4_565 ?
Mo2 O5 Mo1 179.7(7) . 4_565 ?
Mo1 O5 Mo1 89.9(5) . 4_565 ?
Mo1 O5 Mo1 89.9(5) 2_665 4_565 ?
Mo1 O6 Mo1 117.4(7) . 4_565 ?
Mo3 O9 Mo3 118.0(13) . 12_565 ?
Mo3 O10 Mo3 114.8(12) . 11 ?
Mo3 O11 Mo3 89.87(6) 2_665 4_565 ?
Mo3 O11 Mo3 89.86(6) 2_665 . ?
Mo3 O11 Mo3 89.86(6) 4_565 . ?
Mo3 O11 Mo3 179.90(19) 2_665 11 ?
Mo3 O11 Mo3 90.21(15) 4_565 11 ?
Mo3 O11 Mo3 90.08(14) . 11 ?
Mo3 O11 Mo3 90.07(15) 2_665 12_565 ?
Mo3 O11 Mo3 179.90(19) 4_565 12_565 ?
Mo3 O11 Mo3 90.22(14) . 12_565 ?
Mo3 O11 Mo3 89.85(6) 11 12_565 ?
Mo3 O11 Mo3 90.21(14) 2_665 9_455 ?
Mo3 O11 Mo3 90.08(15) 4_565 9_455 ?
Mo3 O11 Mo3 179.9(2) . 9_455 ?
Mo3 O11 Mo3 89.85(6) 11 9_455 ?
Mo3 O11 Mo3 89.85(6) 12_565 9_455 ?
Mo3 O12 Mo3 116.8(5) . 4_565 ?
Mo5 O13 Mo4 115.9(12) . . ?
Mo4 O14 Mo4 89.9(6) . 2_655 ?
Mo4 O14 Mo4 89.9(6) . 4_665 ?
Mo4 O14 Mo4 89.9(6) 2_655 4_665 ?
Mo4 O14 Mo5 90.05(13) . . ?
Mo4 O14 Mo5 180.0(8) 2_655 . ?
Mo4 O14 Mo5 90.02(13) 4_665 . ?
Mo4 O14 Mo5 180.0(8) . 4_665 ?
Mo4 O14 Mo5 90.02(13) 2_655 4_665 ?
Mo4 O14 Mo5 90.05(13) 4_665 4_665 ?
Mo5 O14 Mo5 90.0(6) . 4_665 ?
Mo4 O14 Mo5 90.02(13) . 2_655 ?
Mo4 O14 Mo5 90.05(13) 2_655 2_655 ?
Mo4 O14 Mo5 180.0(8) 4_665 2_655 ?
Mo5 O14 Mo5 90.0(6) . 2_655 ?
Mo5 O14 Mo5 90.0(6) 4_665 2_655 ?
Mo5 O15 Mo4 116.2(12) 2_655 . ?
Mo4 O16 Mo4 118.6(7) . 4_665 ?
Mo5 O18 Mo5 116.4(7) . 4_665 ?
C1 S1 C3 97.8(18) . . ?
C4 S2 C1 95.1(18) . . ?
C2 S3 C5 98(2) . . ?
C6 S4 C2 96.4(19) . . ?
C3 S5 C7 106(2) . . ?
C4 S6 C8 98(2) . . ?
C5 S7 C11 104(2) . . ?
C6 S8 C12 105(2) . . ?
C16 S9 C15 97.6(17) . . ?
C15 S10 C17 96.8(16) . . ?
C16 S11 C18 108(2) . . ?
C17 S12 C19 101(2) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_CP21-6a
_database_code_depnum_ccdc_archive 'CCDC 2068680'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_date             2020-09-04T14:21:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '5(Mo6 O19), 9(C14 H16 S8), 10(C H Cl3)'
_chemical_formula_sum            'C136 H154 Cl30 Mo30 O95 S72'
_chemical_formula_weight         9558.6
_chemical_absolute_configuration rmad

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_Int_Tables_number      155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   19.7480(5)
_cell_length_b                   19.7480(5)
_cell_length_c                   62.405(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21076.3(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    6340
_cell_measurement_theta_min      2.896
_cell_measurement_theta_max      71.59

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

_exptl_crystal_description       hexagone
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_F_000             13956

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

_exptl_absorpt_coefficient_mu    18.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.28667
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_number            17736
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         72.527
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.957
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_coverage         0.792
_reflns_number_total             8932
_reflns_number_gt                7176
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+239.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8932
_refine_ls_number_parameters     500
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(4)
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.138

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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
C1 C 0.5139(13) 0.0341(9) 0.8585(2) 0.061(4) Uani 1 1 d . . . . .
C2 C 0.5044(14) 0.0116(9) 0.8369(2) 0.061(4) Uani 1 1 d . . . . .
C3 C 0.5629(14) 0.0639(17) 0.8972(3) 0.082(7) Uani 1 1 d . . . . .
C4 C 0.4919(14) 0.0527(12) 0.8976(4) 0.070(6) Uani 1 1 d . . . . .
C5 C 0.5183(13) -0.0301(10) 0.7999(3) 0.057(5) Uani 1 1 d . . . . .
C6 C 0.4518(13) -0.0274(12) 0.7983(3) 0.062(5) Uani 1 1 d . . . . .
C7 C 0.5867(14) 0.1123(12) 0.9400(3) 0.076(6) Uani 1 1 d . . . . .
H7 H 0.630025 0.159038 0.946503 0.091 Uiso 1 1 calc R U . . .
C8 C 0.5285(10) 0.1387(11) 0.9342(3) 0.059(4) Uani 1 1 d . . . . .
H8 H 0.508821 0.146097 0.947903 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5608(18) 0.0549(15) 0.9573(5) 0.116(10) Uani 1 1 d . . . . .
H9A H 0.600264 0.041142 0.959992 0.174 Uiso 1 1 calc R U . . .
H9B H 0.552148 0.076817 0.969986 0.174 Uiso 1 1 calc R U . . .
H9C H 0.513066 0.009037 0.953154 0.174 Uiso 1 1 calc R U . . .
C10 C 0.5589(12) 0.2178(13) 0.9218(3) 0.076(5) Uani 1 1 d . . . . .
H10A H 0.516198 0.226883 0.919228 0.114 Uiso 1 1 calc R U . . .
H10B H 0.598206 0.259846 0.930159 0.114 Uiso 1 1 calc R U . . .
H10C H 0.580984 0.214931 0.908323 0.114 Uiso 1 1 calc R U . . .
C11 C 0.4971(17) -0.0833(13) 0.7572(3) 0.099(9) Uani 1 1 d . . . . .
H11 H 0.460487 -0.138235 0.760691 0.119 Uiso 1 1 calc R U . . .
C12 C 0.451(2) -0.0425(13) 0.7556(3) 0.122(15) Uani 1 1 d . . . . .
H12 H 0.486987 0.013556 0.753569 0.147 Uiso 1 1 calc R U . . .
C13 C 0.542(2) -0.082(2) 0.7374(5) 0.137(13) Uani 1 1 d . . . . .
H13A H 0.569223 -0.109646 0.740235 0.206 Uiso 1 1 calc R U . . .
H13B H 0.505836 -0.106572 0.725804 0.206 Uiso 1 1 calc R U . . .
H13C H 0.578461 -0.028779 0.733718 0.206 Uiso 1 1 calc R U . . .
C14 C 0.391(3) -0.0730(19) 0.7362(3) 0.156(17) Uani 1 1 d . . . . .
H14A H 0.362786 -0.044986 0.735912 0.234 Uiso 1 1 calc R U . . .
H14B H 0.418784 -0.064864 0.723027 0.234 Uiso 1 1 calc R U . . .
H14C H 0.354619 -0.127843 0.738069 0.234 Uiso 1 1 calc R U . . .
C15 C 0.1776(9) 0.3477(7) 0.84413(16) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.2311(16) 0.3898(14) 0.8809(3) 0.078(7) Uani 1 1 d . . . . .
C17 C 0.1655(12) 0.3929(12) 0.8820(3) 0.059(5) Uani 1 1 d . . . . .
C18 C 0.2577(14) 0.4461(15) 0.9241(3) 0.080(7) Uani 1 1 d . . . . .
H18 H 0.300706 0.491377 0.931244 0.096 Uiso 1 1 calc R U . . .
C19 C 0.2018(17) 0.4734(12) 0.9177(3) 0.090(8) Uani 1 1 d . . . . .
H19 H 0.18062 0.479481 0.931319 0.108 Uiso 1 1 calc R U . . .
C20 C 0.228(3) 0.384(3) 0.9403(5) 0.20(2) Uani 1 1 d . U . . .
H20A H 0.267934 0.37028 0.943298 0.303 Uiso 1 1 calc R U . . .
H20B H 0.215904 0.401694 0.953171 0.303 Uiso 1 1 calc R U . . .
H20C H 0.182421 0.338602 0.934957 0.303 Uiso 1 1 calc R U . . .
C21 C 0.220(2) 0.5461(14) 0.9051(4) 0.132(13) Uani 1 1 d . . . . .
H21A H 0.173687 0.549113 0.903365 0.199 Uiso 1 1 calc R U . . .
H21B H 0.258796 0.591474 0.912695 0.199 Uiso 1 1 calc R U . . .
H21C H 0.24055 0.543893 0.891295 0.199 Uiso 1 1 calc R U . . .
C22 C 0.333333 -0.333333 0.7380(4) 0.077(8) Uani 1 3 d S T P . .
H22 H 0.333334 -0.333333 0.753677 0.092 Uiso 1 3 calc R U P . .
Mo1 Mo 0.60976(10) 0.22263(7) 1.02849(2) 0.0573(3) Uani 1 1 d . . . . .
Mo2 Mo 0.72014(10) 0.27600(10) 0.98585(2) 0.0522(3) Uani 1 1 d . . . . .
Mo3 Mo 0.72260(9) 0.27868(9) 0.85484(2) 0.0457(3) Uani 1 1 d . . . . .
Mo4 Mo 0.39095(10) 0.61393(10) 0.84158(2) 0.0565(3) Uani 1 1 d . . . . .
Mo5 Mo 0.28010(11) 0.55531(8) 0.79869(2) 0.0631(3) Uani 1 1 d . . . . .
O1 O 0.6651(7) 0.1986(8) 1.00719(18) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.7602(11) 0.2366(10) 0.97003(16) 0.073(3) Uani 1 1 d . . . . .
O3 O 0.8017(8) 0.3322(8) 1.0070(2) 0.070(4) Uani 1 1 d . . . . .
O4 O 0.6206(8) 0.2449(6) 0.97248(13) 0.060(2) Uani 1 1 d . . . . .
O5 O 0.666667 0.333333 1.00746(17) 0.039(3) Uani 1 3 d S T P . .
O6 O 0.5768(7) 0.2884(9) 1.04182(14) 0.081(4) Uani 1 1 d . . . . .
O7 O 0.5672(11) 0.1428(8) 1.04451(18) 0.092(4) Uani 1 1 d . . . . .
O8 O 0.7574(8) 0.2329(9) 0.87080(14) 0.056(2) Uani 1 1 d . . . . .
O9 O 0.8035(7) 0.333333 0.833333 0.058(5) Uani 1 2 d S T P . .
O10 O 0.666667 0.1999(8) 0.833333 0.048(4) Uani 1 2 d S T P . .
O11 O 0.666667 0.333333 0.833333 0.037(4) Uani 1 6 d S T P . .
O12 O 0.6230(8) 0.2440(5) 0.86805(12) 0.050(2) Uani 1 1 d . . . . .
O13 O 0.3385(9) 0.5369(9) 0.8205(2) 0.076(4) Uani 1 1 d . . . . .
O14 O 0.333333 0.666667 0.8206(2) 0.051(3) Uani 1 3 d S T P . .
O15 O 0.4720(7) 0.6716(8) 0.81970(18) 0.059(3) Uani 1 1 d . . . . .
O16 O 0.2915(9) 0.5764(6) 0.85464(15) 0.063(2) Uani 1 1 d . . . . .
O17 O 0.4311(9) 0.5743(10) 0.85729(14) 0.063(3) Uani 1 1 d . . . . .
O18 O 0.2436(6) 0.6178(9) 0.78547(14) 0.065(3) Uani 1 1 d . . . . .
O19 O 0.2440(10) 0.4755(7) 0.78285(16) 0.070(3) Uani 1 1 d . . . . .
S1 S 0.5976(3) 0.0584(3) 0.87178(7) 0.0570(10) Uani 1 1 d . . . . .
S2 S 0.4400(3) 0.0343(3) 0.87365(7) 0.0670(12) Uani 1 1 d . . . . .
S3 S 0.5697(3) 0.0001(2) 0.82294(8) 0.0573(11) Uani 1 1 d . . . . .
S4 S 0.4207(3) -0.0057(3) 0.82293(7) 0.0656(13) Uani 1 1 d . . . . .
S5 S 0.6313(5) 0.0941(6) 0.91752(10) 0.119(3) Uani 1 1 d . . . . .
S6 S 0.4420(3) 0.0556(4) 0.92067(8) 0.0880(19) Uani 1 1 d . . . . .
S7 S 0.5665(4) -0.0437(3) 0.77849(9) 0.0809(16) Uani 1 1 d . . . . .
S8 S 0.3853(4) -0.0552(3) 0.77761(9) 0.0780(15) Uani 1 1 d . . . . .
S9 S 0.2616(4) 0.3722(6) 0.85695(9) 0.109(3) Uani 1 1 d . . . . .
S10 S 0.1135(4) 0.3607(6) 0.85826(9) 0.105(3) Uani 1 1 d . . . . .
S11 S 0.3032(4) 0.4281(7) 0.90127(10) 0.138(4) Uani 1 1 d . . . . .
S12 S 0.1205(5) 0.3977(9) 0.90432(13) 0.199(7) Uani 1 1 d . . . . .
Cl1 Cl 0.4282(7) -0.2838(10) 0.72841(19) 0.207(5) 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
C1 C2 1.402(19) . ?
C1 S1 1.69(2) . ?
C1 S2 1.74(2) . ?
C2 S3 1.67(2) . ?
C2 S4 1.74(2) . ?
C3 C4 1.31(3) . ?
C3 S5 1.727(19) . ?
C3 S1 1.75(2) . ?
C4 S2 1.74(2) . ?
C4 S6 1.76(2) . ?
C5 C6 1.34(2) . ?
C5 S3 1.69(2) . ?
C5 S7 1.74(2) . ?
C6 S8 1.73(2) . ?
C6 S4 1.784(19) . ?
C7 C9 1.46(3) . ?
C7 C8 1.52(3) . ?
C7 S5 1.79(2) . ?
C7 H7 0.98 . ?
C8 C10 1.57(3) . ?
C8 S6 1.877(19) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.50(4) . ?
C11 C13 1.51(3) . ?
C11 S7 1.78(2) . ?
C11 H11 0.98 . ?
C12 C14 1.58(4) . ?
C12 S8 1.82(3) . ?
C12 H12 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C15 1.43(2) 18_556 ?
C15 S10 1.665(15) . ?
C15 S9 1.680(18) . ?
C16 C17 1.33(2) . ?
C16 S9 1.709(19) . ?
C16 S11 1.772(19) . ?
C17 S12 1.68(2) . ?
C17 S10 1.733(19) . ?
C18 C20 1.47(4) . ?
C18 C19 1.50(3) . ?
C18 S11 1.811(19) . ?
C18 H18 0.98 . ?
C19 C21 1.51(3) . ?
C19 S12 1.77(2) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 Cl1 1.729(14) . ?
C22 Cl1 1.729(14) 2_545 ?
C22 Cl1 1.729(14) 4_655 ?
C22 H22 0.98 . ?
Mo1 O7 1.693(12) . ?
Mo1 O6 1.910(18) . ?
Mo1 O1 1.924(12) . ?
Mo1 O3 1.931(14) 4_665 ?
Mo1 O6 1.952(17) 2_655 ?
Mo1 O5 2.304(6) . ?
Mo2 O2 1.679(11) . ?
Mo2 O1 1.905(12) . ?
Mo2 O4 1.922(15) 2_655 ?
Mo2 O4 1.931(13) . ?
Mo2 O3 1.945(13) . ?
Mo2 O5 2.326(6) . ?
Mo3 O8 1.704(9) . ?
Mo3 O12 1.915(13) . ?
Mo3 O10 1.930(9) . ?
Mo3 O12 1.933(13) 2_655 ?
Mo3 O9 1.948(8) . ?
Mo3 O11 2.3190(9) . ?
Mo4 O17 1.680(9) . ?
Mo4 O13 1.881(16) . ?
Mo4 O16 1.902(15) . ?
Mo4 O16 1.945(15) 2_665 ?
Mo4 O15 1.975(12) . ?
Mo4 O14 2.296(8) . ?
Mo5 O19 1.687(11) . ?
Mo5 O18 1.901(16) . ?
Mo5 O15 1.918(13) 4_565 ?
Mo5 O13 1.934(15) . ?
Mo5 O18 1.970(15) 2_665 ?
Mo5 O14 2.346(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 121.3(19) . . ?
C2 C1 S2 122.8(17) . . ?
S1 C1 S2 115.9(8) . . ?
C1 C2 S3 123.8(18) . . ?
C1 C2 S4 120.5(18) . . ?
S3 C2 S4 115.7(8) . . ?
C4 C3 S5 129(2) . . ?
C4 C3 S1 115.3(18) . . ?
S5 C3 S1 115.0(12) . . ?
C3 C4 S2 119(2) . . ?
C3 C4 S6 126(2) . . ?
S2 C4 S6 115.2(14) . . ?
C6 C5 S3 118.4(17) . . ?
C6 C5 S7 124.8(18) . . ?
S3 C5 S7 115.5(13) . . ?
C5 C6 S8 130.3(17) . . ?
C5 C6 S4 114.0(17) . . ?
S8 C6 S4 115.0(13) . . ?
C9 C7 C8 114(2) . . ?
C9 C7 S5 116.1(17) . . ?
C8 C7 S5 114.5(14) . . ?
C9 C7 H7 103.2 . . ?
C8 C7 H7 103.2 . . ?
S5 C7 H7 103.2 . . ?
C7 C8 C10 118.7(15) . . ?
C7 C8 S6 108.7(14) . . ?
C10 C8 S6 112.1(13) . . ?
C7 C8 H8 105.5 . . ?
C10 C8 H8 105.5 . . ?
S6 C8 H8 105.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 116(3) . . ?
C12 C11 S7 111.1(13) . . ?
C13 C11 S7 107(2) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
S7 C11 H11 107.5 . . ?
C11 C12 C14 113(2) . . ?
C11 C12 S8 117.2(18) . . ?
C14 C12 S8 100(3) . . ?
C11 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
S8 C12 H12 108.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 S10 122.9(5) 18_556 . ?
C15 C15 S9 122.2(4) 18_556 . ?
S10 C15 S9 114.9(6) . . ?
C17 C16 S9 120.3(16) . . ?
C17 C16 S11 122.4(17) . . ?
S9 C16 S11 115.2(15) . . ?
C16 C17 S12 127.0(18) . . ?
C16 C17 S10 110.5(16) . . ?
S12 C17 S10 119.7(12) . . ?
C20 C18 C19 115(3) . . ?
C20 C18 S11 114(2) . . ?
C19 C18 S11 112.8(14) . . ?
C20 C18 H18 104.4 . . ?
C19 C18 H18 104.4 . . ?
S11 C18 H18 104.4 . . ?
C18 C19 C21 127(3) . . ?
C18 C19 S12 110.0(16) . . ?
C21 C19 S12 104.1(19) . . ?
C18 C19 H19 104.5 . . ?
C21 C19 H19 104.5 . . ?
S12 C19 H19 104.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl1 C22 Cl1 108.7(9) . 2_545 ?
Cl1 C22 Cl1 108.7(9) . 4_655 ?
Cl1 C22 Cl1 108.7(9) 2_545 4_655 ?
Cl1 C22 H22 110.2 . . ?
Cl1 C22 H22 110.2 2_545 . ?
Cl1 C22 H22 110.2 4_655 . ?
O7 Mo1 O6 101.3(7) . . ?
O7 Mo1 O1 104.9(7) . . ?
O6 Mo1 O1 153.7(5) . . ?
O7 Mo1 O3 102.4(8) . 4_665 ?
O6 Mo1 O3 87.8(6) . 4_665 ?
O1 Mo1 O3 87.1(4) . 4_665 ?
O7 Mo1 O6 103.6(8) . 2_655 ?
O6 Mo1 O6 87.1(7) . 2_655 ?
O1 Mo1 O6 86.3(5) . 2_655 ?
O3 Mo1 O6 154.0(6) 4_665 2_655 ?
O7 Mo1 O5 178.2(6) . . ?
O6 Mo1 O5 76.9(4) . . ?
O1 Mo1 O5 76.9(4) . . ?
O3 Mo1 O5 77.9(4) 4_665 . ?
O6 Mo1 O5 76.1(4) 2_655 . ?
O2 Mo2 O1 104.6(7) . . ?
O2 Mo2 O4 102.0(6) . 2_655 ?
O1 Mo2 O4 153.4(5) . 2_655 ?
O2 Mo2 O4 103.8(7) . . ?
O1 Mo2 O4 88.0(5) . . ?
O4 Mo2 O4 85.7(6) 2_655 . ?
O2 Mo2 O3 102.4(7) . . ?
O1 Mo2 O3 87.8(4) . . ?
O4 Mo2 O3 86.5(5) 2_655 . ?
O4 Mo2 O3 153.6(5) . . ?
O2 Mo2 O5 178.7(7) . . ?
O1 Mo2 O5 76.7(4) . . ?
O4 Mo2 O5 76.7(3) 2_655 . ?
O4 Mo2 O5 76.6(4) . . ?
O3 Mo2 O5 77.1(4) . . ?
O8 Mo3 O12 99.9(6) . . ?
O8 Mo3 O10 101.5(6) . . ?
O12 Mo3 O10 86.5(3) . . ?
O8 Mo3 O12 105.9(6) . 2_655 ?
O12 Mo3 O12 86.9(5) . 2_655 ?
O10 Mo3 O12 152.6(5) . 2_655 ?
O8 Mo3 O9 105.1(6) . . ?
O12 Mo3 O9 154.9(5) . . ?
O10 Mo3 O9 87.02(10) . . ?
O12 Mo3 O9 87.8(3) 2_655 . ?
O8 Mo3 O11 176.0(6) . . ?
O12 Mo3 O11 76.9(3) . . ?
O10 Mo3 O11 76.1(4) . . ?
O12 Mo3 O11 76.5(3) 2_655 . ?
O9 Mo3 O11 78.1(4) . . ?
O17 Mo4 O13 103.2(7) . . ?
O17 Mo4 O16 101.8(6) . . ?
O13 Mo4 O16 86.6(6) . . ?
O17 Mo4 O16 104.0(6) . 2_665 ?
O13 Mo4 O16 152.8(6) . 2_665 ?
O16 Mo4 O16 88.2(6) . 2_665 ?
O17 Mo4 O15 103.7(6) . . ?
O13 Mo4 O15 86.7(5) . . ?
O16 Mo4 O15 154.5(5) . . ?
O16 Mo4 O15 86.6(5) 2_665 . ?
O17 Mo4 O14 178.6(5) . . ?
O13 Mo4 O14 76.8(5) . . ?
O16 Mo4 O14 76.8(4) . . ?
O16 Mo4 O14 76.0(4) 2_665 . ?
O15 Mo4 O14 77.7(4) . . ?
O19 Mo5 O18 103.4(6) . . ?
O19 Mo5 O15 103.5(6) . 4_565 ?
O18 Mo5 O15 87.1(5) . 4_565 ?
O19 Mo5 O13 104.5(7) . . ?
O18 Mo5 O13 152.1(6) . . ?
O15 Mo5 O13 87.4(5) 4_565 . ?
O19 Mo5 O18 102.7(7) . 2_665 ?
O18 Mo5 O18 86.9(6) . 2_665 ?
O15 Mo5 O18 153.8(5) 4_565 2_665 ?
O13 Mo5 O18 86.1(6) . 2_665 ?
O19 Mo5 O14 178.6(7) . . ?
O18 Mo5 O14 77.5(4) . . ?
O15 Mo5 O14 77.6(4) 4_565 . ?
O13 Mo5 O14 74.6(5) . . ?
O18 Mo5 O14 76.2(4) 2_665 . ?
Mo2 O1 Mo1 116.9(7) . . ?
Mo1 O3 Mo2 115.1(7) 2_655 . ?
Mo2 O4 Mo2 116.9(4) 4_665 . ?
Mo1 O5 Mo1 90.8(3) . 2_655 ?
Mo1 O5 Mo1 90.8(3) . 4_665 ?
Mo1 O5 Mo1 90.8(3) 2_655 4_665 ?
Mo1 O5 Mo2 89.86(6) . 4_665 ?
Mo1 O5 Mo2 179.3(4) 2_655 4_665 ?
Mo1 O5 Mo2 89.60(6) 4_665 4_665 ?
Mo1 O5 Mo2 179.3(4) . 2_655 ?
Mo1 O5 Mo2 89.60(6) 2_655 2_655 ?
Mo1 O5 Mo2 89.86(6) 4_665 2_655 ?
Mo2 O5 Mo2 89.8(3) 4_665 2_655 ?
Mo1 O5 Mo2 89.60(6) . . ?
Mo1 O5 Mo2 89.86(6) 2_655 . ?
Mo1 O5 Mo2 179.3(4) 4_665 . ?
Mo2 O5 Mo2 89.8(3) 4_665 . ?
Mo2 O5 Mo2 89.8(3) 2_655 . ?
Mo1 O6 Mo1 116.2(4) . 4_665 ?
Mo3 O9 Mo3 114.2(7) 18_556 . ?
Mo3 O10 Mo3 117.3(8) . 17_656 ?
Mo3 O11 Mo3 89.87(3) 2_655 4_665 ?
Mo3 O11 Mo3 89.69(7) 2_655 15_546 ?
Mo3 O11 Mo3 90.58(7) 4_665 15_546 ?
Mo3 O11 Mo3 89.87(3) 2_655 . ?
Mo3 O11 Mo3 89.87(3) 4_665 . ?
Mo3 O11 Mo3 179.37(9) 15_546 . ?
Mo3 O11 Mo3 179.37(8) 2_655 17_656 ?
Mo3 O11 Mo3 89.69(7) 4_665 17_656 ?
Mo3 O11 Mo3 89.87(3) 15_546 17_656 ?
Mo3 O11 Mo3 90.57(7) . 17_656 ?
Mo3 O11 Mo3 90.58(7) 2_655 18_556 ?
Mo3 O11 Mo3 179.37(9) 4_665 18_556 ?
Mo3 O11 Mo3 89.87(3) 15_546 18_556 ?
Mo3 O11 Mo3 89.69(7) . 18_556 ?
Mo3 O11 Mo3 89.86(3) 17_656 18_556 ?
Mo3 O12 Mo3 116.7(4) . 4_665 ?
Mo4 O13 Mo5 118.6(8) . . ?
Mo4 O14 Mo4 90.8(4) 2_665 4_565 ?
Mo4 O14 Mo4 90.8(4) 2_665 . ?
Mo4 O14 Mo4 90.8(4) 4_565 . ?
Mo4 O14 Mo5 89.91(6) 2_665 4_565 ?
Mo4 O14 Mo5 89.92(6) 4_565 4_565 ?
Mo4 O14 Mo5 179.0(6) . 4_565 ?
Mo4 O14 Mo5 179.0(6) 2_665 . ?
Mo4 O14 Mo5 89.91(6) 4_565 . ?
Mo4 O14 Mo5 89.92(6) . . ?
Mo5 O14 Mo5 89.4(4) 4_565 . ?
Mo4 O14 Mo5 89.92(6) 2_665 2_665 ?
Mo4 O14 Mo5 179.0(6) 4_565 2_665 ?
Mo4 O14 Mo5 89.90(6) . 2_665 ?
Mo5 O14 Mo5 89.4(4) 4_565 2_665 ?
Mo5 O14 Mo5 89.4(4) . 2_665 ?
Mo5 O15 Mo4 114.8(6) 2_665 . ?
Mo4 O16 Mo4 116.4(5) . 4_565 ?
Mo5 O18 Mo5 117.0(5) . 4_565 ?
C1 S1 C3 95.9(9) . . ?
C1 S2 C4 93.4(10) . . ?
C2 S3 C5 97.1(10) . . ?
C2 S4 C6 94.1(10) . . ?
C3 S5 C7 105.5(10) . . ?
C4 S6 C8 96.7(9) . . ?
C5 S7 C11 106.2(12) . . ?
C6 S8 C12 98.5(13) . . ?
C15 S9 C16 94.5(9) . . ?
C15 S10 C17 98.7(8) . . ?
C16 S11 C18 106.1(11) . . ?
C17 S12 C19 99.0(12) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_cp75-6-150k
_database_code_depnum_ccdc_archive 'CCDC 2068683'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_date             2018-04-25T12:15:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '2(C14 H16 S8), Mo6 O19'
_chemical_formula_sum            'C28 H32 Mo6 O19 S16'
_chemical_formula_weight         1761.13

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.2033(2)
_cell_length_b                   15.5932(2)
_cell_length_c                   13.9105(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.257(2)
_cell_angle_gamma                90
_cell_volume                     2466.91(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.4(3)
_cell_measurement_reflns_used    8081
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      76.135

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_F_000             1720

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

_exptl_absorpt_coefficient_mu    19.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.09025
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      149.4(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_number            10926
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.138
_diffrn_reflns_theta_max         76.467
_diffrn_reflns_theta_full        76
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_reflns_Friedel_coverage         0
_reflns_number_total             5070
_reflns_number_gt                4895
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+4.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5070
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.211

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Mo Mo -0.0483 2.7339 '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
C1 C 1.0221(4) 0.0990(3) 0.9816(3) 0.0181(9) Uani 1 1 d . . . . .
C2 C 0.9037(4) 0.0963(3) 0.9221(4) 0.0189(9) Uani 1 1 d . . . . .
C3 C 1.2464(4) 0.1091(3) 1.0366(4) 0.0190(9) Uani 1 1 d . . . . .
C4 C 1.2229(4) 0.1347(3) 1.1210(3) 0.0183(8) Uani 1 1 d . . . . .
C5 C 0.7073(4) 0.0712(3) 0.7729(4) 0.0216(9) Uani 1 1 d . . . . .
C6 C 0.6789(4) 0.0982(3) 0.8541(4) 0.0194(9) Uani 1 1 d . . . . .
C7A C 1.4864(6) 0.1151(7) 1.1563(6) 0.024(2) Uani 0.662(16) 1 d . . P A 1
H7A H 1.492634 0.061448 1.194495 0.029 Uiso 0.662(16) 1 calc R U P A 1
C7B C 1.4738(11) 0.1662(11) 1.1269(12) 0.021(4) Uani 0.338(16) 1 d . . P A 2
H7B H 1.463476 0.2279 1.113548 0.025 Uiso 0.338(16) 1 calc R U P A 2
C8A C 1.4555(7) 0.1886(7) 1.2129(6) 0.0228(18) Uani 0.662(16) 1 d . . P A 1
H8A H 1.446789 0.241284 1.172439 0.027 Uiso 0.662(16) 1 calc R U P A 1
C8B C 1.4604(12) 0.1403(16) 1.2274(13) 0.024(4) Uani 0.338(16) 1 d . . P A 2
H8B H 1.478097 0.079375 1.242366 0.029 Uiso 0.338(16) 1 calc R U P A 2
C9 C 1.6024(5) 0.1334(5) 1.1383(4) 0.0358(13) Uani 1 1 d . . . . .
H9A H 1.665663 0.139346 1.203635 0.054 Uiso 0.662(16) 1 calc R U P A 1
H9B H 1.594413 0.185405 1.099478 0.054 Uiso 0.662(16) 1 calc R U P A 1
H9C H 1.618956 0.086649 1.100729 0.054 Uiso 0.662(16) 1 calc R U P A 1
H9D H 1.598381 0.10398 1.076488 0.054 Uiso 0.338(16) 1 calc R U P A 2
H9E H 1.631402 0.094908 1.195933 0.054 Uiso 0.338(16) 1 calc R U P A 2
H9F H 1.654447 0.18159 1.149373 0.054 Uiso 0.338(16) 1 calc R U P A 2
C10 C 1.5504(5) 0.2012(4) 1.3180(4) 0.0341(12) Uani 1 1 d . . . . .
H10A H 1.56776 0.147261 1.353595 0.051 Uiso 0.662(16) 1 calc R U P A 1
H10B H 1.523476 0.241167 1.35709 0.051 Uiso 0.662(16) 1 calc R U P A 1
H10C H 1.62001 0.223169 1.309918 0.051 Uiso 0.662(16) 1 calc R U P A 1
H10D H 1.63008 0.185075 1.329643 0.051 Uiso 0.338(16) 1 calc R U P A 2
H10E H 1.535144 0.194012 1.380538 0.051 Uiso 0.338(16) 1 calc R U P A 2
H10F H 1.538478 0.260124 1.29674 0.051 Uiso 0.338(16) 1 calc R U P A 2
C11A C 0.5143(9) 0.1424(6) 0.6433(6) 0.0217(18) Uani 0.662(16) 1 d . . P A 3
H11A H 0.56496 0.193237 0.660251 0.026 Uiso 0.662(16) 1 calc R U P A 3
C11B C 0.4675(15) 0.1126(11) 0.6394(10) 0.014(3) Uani 0.338(16) 1 d . . P A 4
H11B H 0.406862 0.072026 0.640974 0.016 Uiso 0.338(16) 1 calc R U P A 4
C12A C 0.4483(8) 0.1385(7) 0.7168(6) 0.025(2) Uani 0.662(16) 1 d . . P A 3
H12A H 0.389193 0.093084 0.692327 0.03 Uiso 0.662(16) 1 calc R U P A 3
C12B C 0.4891(13) 0.1769(10) 0.7279(10) 0.011(3) Uani 0.338(16) 1 d . . P A 4
H12B H 0.55088 0.217328 0.728725 0.014 Uiso 0.338(16) 1 calc R U P A 4
C13 C 0.4310(5) 0.1497(4) 0.5313(4) 0.0316(11) Uani 1 1 d . . . . .
H13A H 0.38211 0.199415 0.523352 0.047 Uiso 0.662(16) 1 calc R U P A 3
H13B H 0.382516 0.099356 0.512532 0.047 Uiso 0.662(16) 1 calc R U P A 3
H13C H 0.47587 0.15484 0.487389 0.047 Uiso 0.662(16) 1 calc R U P A 3
H13D H 0.436076 0.10598 0.484452 0.047 Uiso 0.338(16) 1 calc R U P A 4
H13E H 0.482239 0.196324 0.531075 0.047 Uiso 0.338(16) 1 calc R U P A 4
H13F H 0.35152 0.17016 0.509957 0.047 Uiso 0.338(16) 1 calc R U P A 4
C14 C 0.3818(4) 0.2240(3) 0.7186(4) 0.0256(10) Uani 1 1 d . . . . .
H14A H 0.434698 0.271518 0.728365 0.038 Uiso 0.662(16) 1 calc R U P A 3
H14B H 0.352776 0.222209 0.774138 0.038 Uiso 0.662(16) 1 calc R U P A 3
H14C H 0.317027 0.230589 0.654332 0.038 Uiso 0.662(16) 1 calc R U P A 3
H14D H 0.34497 0.2445 0.649185 0.038 Uiso 0.338(16) 1 calc R U P A 4
H14E H 0.401389 0.271718 0.765324 0.038 Uiso 0.338(16) 1 calc R U P A 4
H14F H 0.328669 0.186545 0.735119 0.038 Uiso 0.338(16) 1 calc R U P A 4
O1 O 0 0 0.5 0.0142(8) Uani 1 2 d S . P . .
O2 O 0.2234(3) -0.1757(2) 0.4658(3) 0.0253(7) Uani 1 1 d . . . . .
O3 O 0.1655(3) -0.0012(2) 0.4183(2) 0.0204(6) Uani 1 1 d . . . . .
O4 O 0.1758(3) 0.1102(2) 0.5652(3) 0.0216(7) Uani 1 1 d . . . . .
O5 O 0.2152(3) -0.0522(2) 0.6127(3) 0.0230(7) Uani 1 1 d . . . . .
O6 O 0.1364(3) 0.1753(2) 0.3636(3) 0.0263(7) Uani 1 1 d . . . . .
O7 O -0.0395(3) 0.1648(2) 0.4533(3) 0.0239(7) Uani 1 1 d . . . . .
O8 O 0.0092(3) 0.1138(2) 0.6450(3) 0.0215(7) Uani 1 1 d . . . . .
O9 O 0.2373(3) 0.0642(3) 0.7750(3) 0.0252(7) Uani 1 1 d . . . . .
O10 O 0.0491(3) -0.0520(2) 0.6934(2) 0.0234(7) Uani 1 1 d . . . . .
S1 S 1.12650(9) 0.07932(8) 0.92809(8) 0.0198(2) Uani 1 1 d . . . . .
S2 S 1.07500(9) 0.13059(7) 1.10904(8) 0.0191(2) Uani 1 1 d . . . . .
S3 S 0.85597(9) 0.06694(7) 0.79342(8) 0.0198(2) Uani 1 1 d . . . . .
S4 S 0.79403(9) 0.12150(8) 0.96779(8) 0.0203(2) Uani 1 1 d . . . . .
S5 S 1.38067(10) 0.10299(9) 1.02146(9) 0.0264(3) Uani 1 1 d . . . . .
S6 S 1.32073(10) 0.16960(8) 1.23930(8) 0.0234(2) Uani 1 1 d . . . . .
S7 S 0.60538(10) 0.04942(8) 0.65135(9) 0.0232(2) Uani 1 1 d . . . . .
S8 S 0.53710(10) 0.11516(9) 0.85163(9) 0.0251(2) Uani 1 1 d . . . . .
MO1 Mo 0.13209(3) -0.10043(2) 0.48261(3) 0.01848(12) Uani 1 1 d . . . . .
MO2 Mo 0.07838(3) 0.10296(2) 0.42263(3) 0.01885(12) Uani 1 1 d . . . . .
MO3 Mo 0.13401(3) 0.03783(2) 0.66008(2) 0.01756(12) 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
C1 C2 1.381(6) . ?
C1 S1 1.720(5) . ?
C1 S2 1.724(5) . ?
C2 S4 1.721(5) . ?
C2 S3 1.732(5) . ?
C3 C4 1.366(7) . ?
C3 S5 1.729(5) . ?
C3 S1 1.742(5) . ?
C4 S6 1.734(4) . ?
C4 S2 1.752(4) . ?
C5 C6 1.362(7) . ?
C5 S3 1.733(5) . ?
C5 S7 1.731(5) . ?
C6 S4 1.731(5) . ?
C6 S8 1.738(5) . ?
C7A C8A 1.513(13) . ?
C7A C9 1.550(9) . ?
C7A S5 1.861(7) . ?
C7A H7A 0.98 . ?
C7B C8B 1.52(3) . ?
C7B C9 1.603(14) . ?
C7B S5 1.790(14) . ?
C7B H7B 0.98 . ?
C8A C10 1.513(9) . ?
C8A S6 1.835(8) . ?
C8A H8A 0.98 . ?
C8B C10 1.640(17) . ?
C8B S6 1.829(14) . ?
C8B H8B 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C9 H9D 0.96 . ?
C9 H9E 0.96 . ?
C9 H9F 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C10 H10D 0.96 . ?
C10 H10E 0.96 . ?
C10 H10F 0.96 . ?
C11A C12A 1.514(14) . ?
C11A C13 1.526(9) . ?
C11A S7 1.806(8) . ?
C11A H11A 0.98 . ?
C11B C13 1.520(15) . ?
C11B C12B 1.53(2) . ?
C11B S7 1.904(13) . ?
C11B H11B 0.98 . ?
C12A C14 1.566(10) . ?
C12A S8 1.831(8) . ?
C12A H12A 0.98 . ?
C12B C14 1.466(12) . ?
C12B S8 1.871(12) . ?
C12B H12B 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C13 H13D 0.96 . ?
C13 H13E 0.96 . ?
C13 H13F 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C14 H14D 0.96 . ?
C14 H14E 0.96 . ?
C14 H14F 0.96 . ?
O1 MO3 2.3109(3) . ?
O1 MO3 2.3109(3) 3_556 ?
O1 MO1 2.3221(3) . ?
O1 MO1 2.3221(3) 3_556 ?
O1 MO2 2.3232(4) 3_556 ?
O1 MO2 2.3232(4) . ?
O2 MO1 1.692(3) . ?
O3 MO1 1.904(3) . ?
O3 MO2 1.954(3) . ?
O4 MO2 1.911(3) . ?
O4 MO3 1.940(3) . ?
O5 MO1 1.881(3) . ?
O5 MO3 1.965(3) . ?
O6 MO2 1.693(3) . ?
O7 MO2 1.905(3) . ?
O7 MO1 1.952(3) 3_556 ?
O8 MO3 1.880(3) . ?
O8 MO1 1.987(3) 3_556 ?
O9 MO3 1.689(3) . ?
O10 MO3 1.897(4) . ?
O10 MO2 1.959(3) 3_556 ?
MO1 O7 1.952(3) 3_556 ?
MO1 O8 1.987(3) 3_556 ?
MO2 O10 1.959(3) 3_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 120.9(3) . . ?
C2 C1 S2 123.0(4) . . ?
S1 C1 S2 115.9(3) . . ?
C1 C2 S4 123.8(4) . . ?
C1 C2 S3 120.9(4) . . ?
S4 C2 S3 115.3(3) . . ?
C4 C3 S5 128.7(4) . . ?
C4 C3 S1 116.8(3) . . ?
S5 C3 S1 114.5(3) . . ?
C3 C4 S6 128.3(4) . . ?
C3 C4 S2 116.0(3) . . ?
S6 C4 S2 115.7(3) . . ?
C6 C5 S3 116.2(3) . . ?
C6 C5 S7 124.2(4) . . ?
S3 C5 S7 119.4(3) . . ?
C5 C6 S4 117.1(3) . . ?
C5 C6 S8 125.5(4) . . ?
S4 C6 S8 117.3(3) . . ?
C8A C7A C9 111.1(7) . . ?
C8A C7A S5 112.9(6) . . ?
C9 C7A S5 101.3(5) . . ?
C8A C7A H7A 110.4 . . ?
C9 C7A H7A 110.4 . . ?
S5 C7A H7A 110.4 . . ?
C8B C7B C9 104.6(12) . . ?
C8B C7B S5 111.1(12) . . ?
C9 C7B S5 102.3(8) . . ?
C8B C7B H7B 112.7 . . ?
C9 C7B H7B 112.7 . . ?
S5 C7B H7B 112.7 . . ?
C7A C8A C10 110.7(7) . . ?
C7A C8A S6 113.2(7) . . ?
C10 C8A S6 104.8(5) . . ?
C7A C8A H8A 109.4 . . ?
C10 C8A H8A 109.4 . . ?
S6 C8A H8A 109.4 . . ?
C7B C8B C10 106.7(14) . . ?
C7B C8B S6 115.6(13) . . ?
C10 C8B S6 99.9(9) . . ?
C7B C8B H8B 111.3 . . ?
C10 C8B H8B 111.3 . . ?
S6 C8B H8B 111.3 . . ?
C7A C9 H9A 109.5 . . ?
C7A C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7A C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7B C9 H9D 109.5 . . ?
C7B C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C7B C9 H9F 109.5 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C8A C10 H10A 109.5 . . ?
C8A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8B C10 H10D 109.5 . . ?
C8B C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8B C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C12A C11A C13 111.9(8) . . ?
C12A C11A S7 113.1(7) . . ?
C13 C11A S7 106.9(5) . . ?
C12A C11A H11A 108.3 . . ?
C13 C11A H11A 108.3 . . ?
S7 C11A H11A 108.3 . . ?
C13 C11B C12B 116.7(12) . . ?
C13 C11B S7 102.5(9) . . ?
C12B C11B S7 112.3(11) . . ?
C13 C11B H11B 108.4 . . ?
C12B C11B H11B 108.4 . . ?
S7 C11B H11B 108.4 . . ?
C11A C12A C14 112.5(8) . . ?
C11A C12A S8 116.0(6) . . ?
C14 C12A S8 105.7(5) . . ?
C11A C12A H12A 107.4 . . ?
C14 C12A H12A 107.4 . . ?
S8 C12A H12A 107.4 . . ?
C14 C12B C11B 111.6(12) . . ?
C14 C12B S8 108.1(8) . . ?
C11B C12B S8 107.9(11) . . ?
C14 C12B H12B 109.7 . . ?
C11B C12B H12B 109.7 . . ?
S8 C12B H12B 109.7 . . ?
C11A C13 H13A 109.5 . . ?
C11A C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11A C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11B C13 H13D 109.5 . . ?
C11B C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C11B C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C12A C14 H14A 109.5 . . ?
C12A C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12A C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12B C14 H14D 109.5 . . ?
C12B C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C12B C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
MO3 O1 MO3 180 . 3_556 ?
MO3 O1 MO1 89.830(12) . . ?
MO3 O1 MO1 90.170(12) 3_556 . ?
MO3 O1 MO1 90.169(12) . 3_556 ?
MO3 O1 MO1 89.831(12) 3_556 3_556 ?
MO1 O1 MO1 180 . 3_556 ?
MO3 O1 MO2 89.796(12) . 3_556 ?
MO3 O1 MO2 90.206(13) 3_556 3_556 ?
MO1 O1 MO2 90.009(13) . 3_556 ?
MO1 O1 MO2 89.992(13) 3_556 3_556 ?
MO3 O1 MO2 90.204(13) . . ?
MO3 O1 MO2 89.794(12) 3_556 . ?
MO1 O1 MO2 89.992(13) . . ?
MO1 O1 MO2 90.007(13) 3_556 . ?
MO2 O1 MO2 179.999(14) 3_556 . ?
MO1 O3 MO2 116.74(16) . . ?
MO2 O4 MO3 116.95(16) . . ?
MO1 O5 MO3 116.51(16) . . ?
MO2 O7 MO1 116.82(17) . 3_556 ?
MO3 O8 MO1 116.03(16) . 3_556 ?
MO3 O10 MO2 116.04(16) . 3_556 ?
C1 S1 C3 95.7(2) . . ?
C1 S2 C4 95.6(2) . . ?
C5 S3 C2 95.7(2) . . ?
C2 S4 C6 95.6(2) . . ?
C3 S5 C7B 102.6(5) . . ?
C3 S5 C7A 102.3(3) . . ?
C4 S6 C8B 100.4(5) . . ?
C4 S6 C8A 102.7(3) . . ?
C5 S7 C11A 96.3(3) . . ?
C5 S7 C11B 106.4(5) . . ?
C6 S8 C12A 105.4(3) . . ?
C6 S8 C12B 94.2(5) . . ?
O2 MO1 O5 104.93(15) . . ?
O2 MO1 O3 103.64(17) . . ?
O5 MO1 O3 89.70(15) . . ?
O2 MO1 O7 102.99(17) . 3_556 ?
O5 MO1 O7 88.03(16) . 3_556 ?
O3 MO1 O7 152.94(14) . 3_556 ?
O2 MO1 O8 101.85(15) . 3_556 ?
O5 MO1 O8 153.14(14) . 3_556 ?
O3 MO1 O8 86.00(14) . 3_556 ?
O7 MO1 O8 83.97(15) 3_556 3_556 ?
O2 MO1 O1 177.48(12) . . ?
O5 MO1 O1 77.46(10) . . ?
O3 MO1 O1 77.03(10) . . ?
O7 MO1 O1 76.16(10) 3_556 . ?
O8 MO1 O1 75.73(10) 3_556 . ?
O6 MO2 O7 104.69(17) . . ?
O6 MO2 O4 104.56(16) . . ?
O7 MO2 O4 88.48(15) . . ?
O6 MO2 O3 102.19(16) . . ?
O7 MO2 O3 153.05(15) . . ?
O4 MO2 O3 86.59(14) . . ?
O6 MO2 O10 102.55(16) . 3_556 ?
O7 MO2 O10 87.25(16) . 3_556 ?
O4 MO2 O10 152.75(15) . 3_556 ?
O3 MO2 O10 85.15(14) . 3_556 ?
O6 MO2 O1 178.00(14) . . ?
O7 MO2 O1 76.99(11) . . ?
O4 MO2 O1 76.47(10) . . ?
O3 MO2 O1 76.09(10) . . ?
O10 MO2 O1 76.35(10) 3_556 . ?
O9 MO3 O8 104.39(16) . . ?
O9 MO3 O10 103.56(16) . . ?
O8 MO3 O10 90.02(16) . . ?
O9 MO3 O4 102.25(16) . . ?
O8 MO3 O4 87.66(16) . . ?
O10 MO3 O4 153.85(14) . . ?
O9 MO3 O5 101.37(16) . . ?
O8 MO3 O5 154.09(14) . . ?
O10 MO3 O5 86.62(16) . . ?
O4 MO3 O5 84.22(15) . . ?
O9 MO3 O1 177.20(12) . . ?
O8 MO3 O1 77.98(10) . . ?
O10 MO3 O1 77.81(10) . . ?
O4 MO3 O1 76.23(10) . . ?
O5 MO3 O1 76.19(9) . . ?

####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2068682'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_date             2020-09-01T17:38:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '5(Mo6 O19), 9(C14 H16 S8), 8.67(C H Br3)'
_chemical_formula_sum            'C134.67 H152.67 Br26 Mo30 O95 S72'
_chemical_formula_weight         10555.41
_chemical_absolute_configuration rmad

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_Int_Tables_number      155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   19.6963(4)
_cell_length_b                   19.6963(4)
_cell_length_c                   62.6651(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21053.6(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    14239
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      72.562

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_F_000             15128

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

_exptl_absorpt_coefficient_mu    20.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.11023
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_number            34906
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         72.662
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_coverage         0.811
_reflns_number_total             9168
_reflns_number_gt                9013
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+1089.2706P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9168
_refine_ls_number_parameters     507
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.205

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 '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
C1 C 0.5138(12) 0.0333(9) 0.8585(2) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.5043(15) 0.0128(9) 0.8372(2) 0.038(4) Uani 1 1 d . . . . .
C3 C 0.5557(13) 0.0562(15) 0.8983(3) 0.050(6) Uani 1 1 d . . . . .
C4 C 0.4929(11) 0.0602(11) 0.8966(3) 0.033(4) Uani 1 1 d . . . . .
C5 C 0.5192(12) -0.0291(9) 0.7995(3) 0.031(4) Uani 1 1 d . . . . .
C6 C 0.4513(15) -0.0299(14) 0.7999(3) 0.047(5) Uani 1 1 d . . . . .
C7 C 0.5898(12) 0.1176(12) 0.9406(2) 0.039(4) Uani 1 1 d . . . . .
H7 H 0.632351 0.165181 0.947108 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5267(10) 0.1375(10) 0.9339(3) 0.033(4) Uani 1 1 d . . . . .
H8 H 0.506296 0.145673 0.94728 0.04 Uiso 1 1 calc R U . . .
C9 C 0.5628(19) 0.0534(15) 0.9573(5) 0.087(9) Uani 1 1 d . . . . .
H9A H 0.518124 0.006622 0.952078 0.131 Uiso 1 1 calc R U . . .
H9B H 0.54882 0.070078 0.970171 0.131 Uiso 1 1 calc R U . . .
H9C H 0.604524 0.042918 0.960325 0.131 Uiso 1 1 calc R U . . .
C10 C 0.5582(15) 0.2148(13) 0.9218(3) 0.053(6) Uani 1 1 d . . . . .
H10A H 0.588419 0.214963 0.909779 0.079 Uiso 1 1 calc R U . . .
H10B H 0.590774 0.257523 0.931139 0.079 Uiso 1 1 calc R U . . .
H10C H 0.515111 0.220559 0.916941 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4921(15) -0.0898(12) 0.7583(3) 0.050(6) Uani 1 1 d . U . . .
H11 H 0.455004 -0.143397 0.762928 0.06 Uiso 1 1 calc R U . . .
C12 C 0.4477(17) -0.0486(14) 0.7546(4) 0.068(7) Uani 1 1 d . . . . .
H12 H 0.484531 0.006907 0.751695 0.082 Uiso 1 1 calc R U . . .
C13 C 0.541(3) -0.094(3) 0.7398(4) 0.130(18) Uani 1 1 d . U . . .
H13A H 0.566739 -0.122704 0.744472 0.194 Uiso 1 1 calc R U . . .
H13B H 0.507801 -0.12115 0.727938 0.194 Uiso 1 1 calc R U . . .
H13C H 0.580219 -0.042451 0.735613 0.194 Uiso 1 1 calc R U . . .
C14 C 0.393(2) -0.0814(18) 0.7371(3) 0.071(9) Uani 1 1 d . U . . .
H14A H 0.354124 -0.13446 0.740442 0.107 Uiso 1 1 calc R U . . .
H14B H 0.420571 -0.080718 0.724408 0.107 Uiso 1 1 calc R U . . .
H14C H 0.367929 -0.050901 0.734856 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1760(13) 0.3478(10) 0.8437(2) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.2390(13) 0.3984(16) 0.8815(3) 0.046(5) Uani 1 1 d . . . . .
C17 C 0.1646(11) 0.3830(14) 0.8813(3) 0.041(5) Uani 1 1 d . . . . .
C18 C 0.256(2) 0.447(2) 0.9222(5) 0.088(11) Uani 1 1 d . U . . .
H18 H 0.29922 0.494123 0.92861 0.106 Uiso 1 1 calc R U . . .
C19 C 0.193(2) 0.4685(19) 0.9203(5) 0.087(10) Uani 1 1 d . U . . .
H19 H 0.174255 0.473725 0.934288 0.104 Uiso 1 1 calc R U . . .
C20 C 0.236(3) 0.389(3) 0.9400(5) 0.138(16) Uani 1 1 d . U . . .
H20A H 0.275555 0.375122 0.941334 0.206 Uiso 1 1 calc R U . . .
H20B H 0.232191 0.412851 0.953073 0.206 Uiso 1 1 calc R U . . .
H20C H 0.186258 0.343468 0.937052 0.206 Uiso 1 1 calc R U . . .
C21 C 0.2238(17) 0.5450(14) 0.9064(4) 0.068(7) Uani 1 1 d . . . . .
H21A H 0.27946 0.56917 0.904525 0.102 Uiso 1 1 calc R U . . .
H21B H 0.211676 0.580893 0.91346 0.102 Uiso 1 1 calc R U . . .
H21C H 0.198562 0.531474 0.892685 0.102 Uiso 1 1 calc R U . . .
C22 C 0.333333 0.666667 0.7079(5) 0.081(13) Uani 1 3 d S T P . .
H22 H 0.298335 0.613435 0.702682 0.097 Uiso 0.3333 1 d R U P . .
Br1 Br 0.333333 0.666667 0.73858(6) 0.0948(16) Uani 1 3 d S T P . .
Br2 Br 0.3003(5) 0.7370(5) 0.69740(7) 0.125(3) Uani 0.6667 1 d . . P . .
Mo1 Mo 0.60892(12) 0.22259(8) 1.02856(2) 0.0410(3) Uani 1 1 d . . . . .
Mo2 Mo 0.71946(10) 0.27495(10) 0.98597(2) 0.0346(3) Uani 1 1 d . . . . .
Mo3 Mo 0.72257(9) 0.27826(9) 0.85479(2) 0.0273(3) Uani 1 1 d . . . . .
Mo4 Mo 0.39159(9) 0.61399(10) 0.84267(2) 0.0319(3) Uani 1 1 d . . . . .
Mo5 Mo 0.28011(10) 0.55520(7) 0.79993(2) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.6611(10) 0.1967(11) 1.00715(19) 0.055(4) Uani 1 1 d . . . . .
O2 O 0.7614(12) 0.2366(10) 0.96984(18) 0.051(3) Uani 1 1 d . . . . .
O3 O 0.8010(7) 0.3305(7) 1.0069(2) 0.042(4) Uani 1 1 d . . . . .
O4 O 0.6197(9) 0.2437(6) 0.97272(14) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.666667 0.333333 1.0075(2) 0.025(3) Uani 1 3 d S T P . .
O6 O 0.5754(8) 0.2921(10) 1.04125(17) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.5644(11) 0.1453(8) 1.0446(2) 0.059(4) Uani 1 1 d . . . . .
O8 O 0.7635(11) 0.2385(10) 0.87078(15) 0.039(3) Uani 1 1 d . . . . .
O9 O 0.8051(8) 0.333333 0.833333 0.030(4) Uani 1 2 d S T P . .
O10 O 0.666667 0.2001(7) 0.833333 0.026(4) Uani 1 2 d S T P . .
O11 O 0.666667 0.333333 0.833333 0.022(4) Uani 1 6 d S T P . .
O12 O 0.6206(8) 0.2436(6) 0.86810(14) 0.032(2) Uani 1 1 d . . . . .
O13 O 0.3387(9) 0.5369(9) 0.8214(2) 0.046(4) Uani 1 1 d . . . . .
O14 O 0.333333 0.666667 0.8216(2) 0.022(3) Uani 1 3 d S T P . .
O15 O 0.4716(7) 0.6721(9) 0.8208(2) 0.037(3) Uani 1 1 d . . . . .
O16 O 0.2909(10) 0.5766(7) 0.85583(15) 0.040(3) Uani 1 1 d . . . . .
O17 O 0.4336(8) 0.5776(10) 0.85840(16) 0.038(3) Uani 1 1 d . . . . .
O18 O 0.2454(6) 0.6224(9) 0.78686(15) 0.039(2) Uani 1 1 d . . . . .
O19 O 0.2428(9) 0.4744(7) 0.78413(16) 0.038(3) Uani 1 1 d . . . . .
S1 S 0.5985(3) 0.0599(3) 0.87185(7) 0.0326(9) Uani 1 1 d . . . . .
S2 S 0.4398(3) 0.0334(3) 0.87388(6) 0.0382(10) Uani 1 1 d . . . . .
S3 S 0.5707(3) 0.0001(3) 0.82324(7) 0.0353(10) Uani 1 1 d . . . . .
S4 S 0.4206(3) -0.0063(3) 0.82312(7) 0.0413(11) Uani 1 1 d . . . . .
S5 S 0.6317(4) 0.0949(5) 0.91784(10) 0.072(2) Uani 1 1 d . . . . .
S6 S 0.4404(3) 0.0557(3) 0.92053(7) 0.0495(13) Uani 1 1 d . . . . .
S7 S 0.5672(4) -0.0440(3) 0.77855(8) 0.0489(13) Uani 1 1 d . . . . .
S8 S 0.3835(4) -0.0568(4) 0.77835(9) 0.0543(14) Uani 1 1 d . . . . .
S9 S 0.2628(3) 0.3738(6) 0.85689(9) 0.073(2) Uani 1 1 d . . . . .
S10 S 0.1127(4) 0.3590(5) 0.85837(9) 0.068(2) Uani 1 1 d . . . . .
S11 S 0.3053(4) 0.4288(6) 0.90137(9) 0.080(3) Uani 1 1 d . . . . .
S12 S 0.1175(4) 0.3916(7) 0.90463(12) 0.099(3) 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
C1 C2 1.380(19) . ?
C1 S1 1.700(19) . ?
C1 S2 1.75(2) . ?
C2 S3 1.69(2) . ?
C2 S4 1.74(2) . ?
C3 C4 1.28(2) . ?
C3 S5 1.78(2) . ?
C3 S1 1.845(18) . ?
C4 S2 1.689(19) . ?
C4 S6 1.80(2) . ?
C5 C6 1.33(2) . ?
C5 S7 1.73(2) . ?
C5 S3 1.729(18) . ?
C6 S4 1.73(2) . ?
C6 S8 1.78(2) . ?
C7 C9 1.52(3) . ?
C7 C8 1.54(3) . ?
C7 S5 1.814(19) . ?
C7 H7 0.98 . ?
C8 C10 1.53(3) . ?
C8 S6 1.856(18) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.48(3) . ?
C11 C13 1.54(4) . ?
C11 S7 1.81(2) . ?
C11 H11 0.98 . ?
C12 C14 1.44(4) . ?
C12 S8 1.91(3) . ?
C12 H12 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C15 1.39(3) 18_556 ?
C15 S10 1.65(2) . ?
C15 S9 1.73(2) . ?
C16 C17 1.34(2) . ?
C16 S11 1.68(2) . ?
C16 S9 1.75(2) . ?
C17 S10 1.690(18) . ?
C17 S12 1.78(2) . ?
C18 C20 1.49(5) . ?
C18 C19 1.51(4) . ?
C18 S11 1.76(3) . ?
C18 H18 0.98 . ?
C19 C21 1.58(4) . ?
C19 S12 1.80(3) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 Br2 1.918(13) . ?
C22 Br2 1.918(13) 2_665 ?
C22 Br2 1.918(13) 4_565 ?
C22 Br1 1.92(3) . ?
C22 H22 0.98 . ?
C22 H22 0.98 2_665 ?
C22 H22 0.98 4_565 ?
Mo1 O7 1.661(13) . ?
Mo1 O6 1.880(18) 2_655 ?
Mo1 O1 1.909(15) . ?
Mo1 O3 1.943(14) 4_665 ?
Mo1 O6 1.961(17) . ?
Mo1 O5 2.306(9) . ?
Mo2 O2 1.703(12) . ?
Mo2 O1 1.920(16) . ?
Mo2 O4 1.930(15) . ?
Mo2 O4 1.931(15) 2_655 ?
Mo2 O3 1.933(14) . ?
Mo2 O5 2.327(9) . ?
Mo3 O8 1.702(10) . ?
Mo3 O12 1.905(13) 2_655 ?
Mo3 O10 1.922(8) . ?
Mo3 O12 1.956(14) . ?
Mo3 O9 1.966(9) . ?
Mo3 O11 2.3218(10) . ?
Mo4 O17 1.663(10) . ?
Mo4 O13 1.894(15) . ?
Mo4 O16 1.923(16) . ?
Mo4 O16 1.934(15) 2_665 ?
Mo4 O15 1.965(12) . ?
Mo4 O14 2.307(8) . ?
Mo5 O19 1.698(10) . ?
Mo5 O18 1.891(17) 2_665 ?
Mo5 O15 1.904(13) 4_565 ?
Mo5 O13 1.919(15) . ?
Mo5 O18 1.948(15) . ?
Mo5 O14 2.339(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 122.4(19) . . ?
C2 C1 S2 122.9(17) . . ?
S1 C1 S2 114.7(8) . . ?
C1 C2 S3 122.8(19) . . ?
C1 C2 S4 121.9(19) . . ?
S3 C2 S4 115.2(8) . . ?
C4 C3 S5 131.3(18) . . ?
C4 C3 S1 111.2(18) . . ?
S5 C3 S1 109.3(12) . . ?
C3 C4 S2 121.0(17) . . ?
C3 C4 S6 118.6(18) . . ?
S2 C4 S6 115.9(10) . . ?
C6 C5 S7 130.2(18) . . ?
C6 C5 S3 114.0(18) . . ?
S7 C5 S3 115.5(12) . . ?
C5 C6 S4 119.9(18) . . ?
C5 C6 S8 126.1(19) . . ?
S4 C6 S8 114.0(14) . . ?
C9 C7 C8 114.3(19) . . ?
C9 C7 S5 110.5(18) . . ?
C8 C7 S5 111.8(11) . . ?
C9 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
S5 C7 H7 106.6 . . ?
C10 C8 C7 114.5(16) . . ?
C10 C8 S6 112.5(14) . . ?
C7 C8 S6 114.1(14) . . ?
C10 C8 H8 104.8 . . ?
C7 C8 H8 104.8 . . ?
S6 C8 H8 104.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 119(2) . . ?
C12 C11 S7 113.3(14) . . ?
C13 C11 S7 100(2) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
S7 C11 H11 108.1 . . ?
C14 C12 C11 113(2) . . ?
C14 C12 S8 104(2) . . ?
C11 C12 S8 112.3(16) . . ?
C14 C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
S8 C12 H12 109.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 S10 124.2(7) 18_556 . ?
C15 C15 S9 122.5(6) 18_556 . ?
S10 C15 S9 113.3(9) . . ?
C17 C16 S11 130.8(19) . . ?
C17 C16 S9 110.1(16) . . ?
S11 C16 S9 118.9(13) . . ?
C16 C17 S10 120.7(18) . . ?
C16 C17 S12 122.3(17) . . ?
S10 C17 S12 116.9(11) . . ?
C20 C18 C19 109(4) . . ?
C20 C18 S11 112(2) . . ?
C19 C18 S11 127(3) . . ?
C20 C18 H18 101.4 . . ?
C19 C18 H18 101.4 . . ?
S11 C18 H18 101.4 . . ?
C18 C19 C21 110(4) . . ?
C18 C19 S12 105.0(19) . . ?
C21 C19 S12 105.1(19) . . ?
C18 C19 H19 112 . . ?
C21 C19 H19 112 . . ?
S12 C19 H19 112 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Br2 C22 Br2 108.8(10) . 2_665 ?
Br2 C22 Br2 108.8(10) . 4_565 ?
Br2 C22 Br2 108.8(10) 2_665 4_565 ?
Br2 C22 Br1 110.2(10) . . ?
Br2 C22 Br1 110.2(10) 2_665 . ?
Br2 C22 Br1 110.2(10) 4_565 . ?
Br2 C22 H22 110.2 . . ?
Br2 C22 H22 1.5 2_665 . ?
Br2 C22 H22 107.8 4_565 . ?
Br1 C22 H22 109.7 . . ?
Br2 C22 H22 107.8(5) . 2_665 ?
Br2 C22 H22 110.2(5) 2_665 2_665 ?
Br2 C22 H22 1.5(6) 4_565 2_665 ?
Br1 C22 H22 109.656(8) . 2_665 ?
H22 C22 H22 109.3 . 2_665 ?
Br2 C22 H22 1.5(6) . 4_565 ?
Br2 C22 H22 107.8(5) 2_665 4_565 ?
Br2 C22 H22 110.2(5) 4_565 4_565 ?
Br1 C22 H22 109.656(4) . 4_565 ?
H22 C22 H22 109.3 . 4_565 ?
H22 C22 H22 109.3 2_665 4_565 ?
C22 Br2 H22 1.5(6) . 4_565 ?
O7 Mo1 O6 103.4(8) . 2_655 ?
O7 Mo1 O1 106.7(8) . . ?
O6 Mo1 O1 86.6(7) 2_655 . ?
O7 Mo1 O3 102.1(8) . 4_665 ?
O6 Mo1 O3 154.5(6) 2_655 4_665 ?
O1 Mo1 O3 85.5(5) . 4_665 ?
O7 Mo1 O6 100.8(8) . . ?
O6 Mo1 O6 89.4(8) 2_655 . ?
O1 Mo1 O6 152.4(6) . . ?
O3 Mo1 O6 86.5(6) 4_665 . ?
O7 Mo1 O5 176.3(7) . . ?
O6 Mo1 O5 77.1(5) 2_655 . ?
O1 Mo1 O5 76.9(6) . . ?
O3 Mo1 O5 77.5(4) 4_665 . ?
O6 Mo1 O5 75.6(4) . . ?
O2 Mo2 O1 106.4(7) . . ?
O2 Mo2 O4 104.3(7) . . ?
O1 Mo2 O4 86.4(6) . . ?
O2 Mo2 O4 100.7(6) . 2_655 ?
O1 Mo2 O4 152.9(6) . 2_655 ?
O4 Mo2 O4 86.6(6) . 2_655 ?
O2 Mo2 O3 101.8(8) . . ?
O1 Mo2 O3 88.8(5) . . ?
O4 Mo2 O3 153.8(5) . . ?
O4 Mo2 O3 86.0(5) 2_655 . ?
O2 Mo2 O5 177.2(7) . . ?
O1 Mo2 O5 76.2(5) . . ?
O4 Mo2 O5 76.8(4) . . ?
O4 Mo2 O5 76.7(4) 2_655 . ?
O3 Mo2 O5 77.1(4) . . ?
O8 Mo3 O12 102.0(6) . 2_655 ?
O8 Mo3 O10 104.9(6) . . ?
O12 Mo3 O10 153.1(5) 2_655 . ?
O8 Mo3 O12 103.2(6) . . ?
O12 Mo3 O12 86.8(6) 2_655 . ?
O10 Mo3 O12 86.7(3) . . ?
O8 Mo3 O9 101.8(7) . . ?
O12 Mo3 O9 88.0(3) 2_655 . ?
O10 Mo3 O9 87.03(11) . . ?
O12 Mo3 O9 155.0(5) . . ?
O8 Mo3 O11 179.3(3) . . ?
O12 Mo3 O11 77.4(3) 2_655 . ?
O10 Mo3 O11 75.7(4) . . ?
O12 Mo3 O11 76.5(3) . . ?
O9 Mo3 O11 78.5(4) . . ?
O17 Mo4 O13 105.4(7) . . ?
O17 Mo4 O16 102.8(6) . . ?
O13 Mo4 O16 86.9(6) . . ?
O17 Mo4 O16 102.2(7) . 2_665 ?
O13 Mo4 O16 152.5(6) . 2_665 ?
O16 Mo4 O16 87.4(6) . 2_665 ?
O17 Mo4 O15 103.7(6) . . ?
O13 Mo4 O15 86.3(5) . . ?
O16 Mo4 O15 153.5(5) . . ?
O16 Mo4 O15 86.9(5) 2_665 . ?
O17 Mo4 O14 178.4(5) . . ?
O13 Mo4 O14 76.1(5) . . ?
O16 Mo4 O14 76.6(4) . . ?
O16 Mo4 O14 76.4(5) 2_665 . ?
O15 Mo4 O14 77.0(4) . . ?
O19 Mo5 O18 102.7(6) . 2_665 ?
O19 Mo5 O15 103.4(6) . 4_565 ?
O18 Mo5 O15 153.9(5) 2_665 4_565 ?
O19 Mo5 O13 104.6(7) . . ?
O18 Mo5 O13 86.7(6) 2_665 . ?
O15 Mo5 O13 87.4(5) 4_565 . ?
O19 Mo5 O18 104.9(6) . . ?
O18 Mo5 O18 85.1(6) 2_665 . ?
O15 Mo5 O18 87.6(5) 4_565 . ?
O13 Mo5 O18 150.4(6) . . ?
O19 Mo5 O14 179.1(6) . . ?
O18 Mo5 O14 76.6(4) 2_665 . ?
O15 Mo5 O14 77.3(4) 4_565 . ?
O13 Mo5 O14 74.9(5) . . ?
O18 Mo5 O14 75.6(4) . . ?
Mo1 O1 Mo2 117.2(9) . . ?
Mo2 O3 Mo1 115.4(6) . 2_655 ?
Mo2 O4 Mo2 116.7(5) . 4_665 ?
Mo1 O5 Mo1 90.4(4) 2_655 . ?
Mo1 O5 Mo1 90.4(4) 2_655 4_665 ?
Mo1 O5 Mo1 90.4(4) . 4_665 ?
Mo1 O5 Mo2 89.73(6) 2_655 2_655 ?
Mo1 O5 Mo2 179.5(6) . 2_655 ?
Mo1 O5 Mo2 90.01(6) 4_665 2_655 ?
Mo1 O5 Mo2 179.5(6) 2_655 4_665 ?
Mo1 O5 Mo2 90.01(6) . 4_665 ?
Mo1 O5 Mo2 89.73(6) 4_665 4_665 ?
Mo2 O5 Mo2 89.8(4) 2_655 4_665 ?
Mo1 O5 Mo2 90.02(6) 2_655 . ?
Mo1 O5 Mo2 89.73(6) . . ?
Mo1 O5 Mo2 179.5(6) 4_665 . ?
Mo2 O5 Mo2 89.8(4) 2_655 . ?
Mo2 O5 Mo2 89.8(4) 4_665 . ?
Mo1 O6 Mo1 116.9(5) 4_665 . ?
Mo3 O9 Mo3 113.1(8) . 18_556 ?
Mo3 O10 Mo3 118.1(7) . 17_656 ?
Mo3 O11 Mo3 89.84(4) 2_655 4_665 ?
Mo3 O11 Mo3 89.84(4) 2_655 . ?
Mo3 O11 Mo3 89.84(4) 4_665 . ?
Mo3 O11 Mo3 89.88(7) 2_655 15_546 ?
Mo3 O11 Mo3 90.45(7) 4_665 15_546 ?
Mo3 O11 Mo3 179.60(9) . 15_546 ?
Mo3 O11 Mo3 179.60(8) 2_655 17_656 ?
Mo3 O11 Mo3 89.89(7) 4_665 17_656 ?
Mo3 O11 Mo3 90.45(7) . 17_656 ?
Mo3 O11 Mo3 89.83(4) 15_546 17_656 ?
Mo3 O11 Mo3 90.45(7) 2_655 18_556 ?
Mo3 O11 Mo3 179.60(8) 4_665 18_556 ?
Mo3 O11 Mo3 89.88(7) . 18_556 ?
Mo3 O11 Mo3 89.83(4) 15_546 18_556 ?
Mo3 O11 Mo3 89.82(4) 17_656 18_556 ?
Mo3 O12 Mo3 116.3(4) 4_665 . ?
Mo4 O13 Mo5 119.0(8) . . ?
Mo4 O14 Mo4 90.6(4) 2_665 4_565 ?
Mo4 O14 Mo4 90.6(4) 2_665 . ?
Mo4 O14 Mo4 90.6(4) 4_565 . ?
Mo4 O14 Mo5 179.2(6) 2_665 . ?
Mo4 O14 Mo5 89.82(6) 4_565 . ?
Mo4 O14 Mo5 90.02(6) . . ?
Mo4 O14 Mo5 89.82(5) 2_665 4_565 ?
Mo4 O14 Mo5 90.02(6) 4_565 4_565 ?
Mo4 O14 Mo5 179.2(6) . 4_565 ?
Mo5 O14 Mo5 89.6(4) . 4_565 ?
Mo4 O14 Mo5 90.02(6) 2_665 2_665 ?
Mo4 O14 Mo5 179.2(6) 4_565 2_665 ?
Mo4 O14 Mo5 89.82(6) . 2_665 ?
Mo5 O14 Mo5 89.6(4) . 2_665 ?
Mo5 O14 Mo5 89.5(4) 4_565 2_665 ?
Mo5 O15 Mo4 115.9(6) 2_665 . ?
Mo4 O16 Mo4 116.5(5) . 4_565 ?
Mo5 O18 Mo5 118.2(5) 4_565 . ?
C1 S1 C3 94.1(9) . . ?
C4 S2 C1 94.6(8) . . ?
C2 S3 C5 97.2(10) . . ?
C6 S4 C2 93.6(10) . . ?
C3 S5 C7 104.9(9) . . ?
C4 S6 C8 94.5(9) . . ?
C5 S7 C11 103.7(10) . . ?
C6 S8 C12 101.5(12) . . ?
C15 S9 C16 98.2(9) . . ?
C15 S10 C17 96.9(9) . . ?
C16 S11 C18 102.4(11) . . ?
C17 S12 C19 105.9(15) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_platon_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2068681'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_date             2020-09-02T09:19:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '5(Mo6 O19), 9(C14 H16 S8), 8.67(C H Br3)'
_chemical_formula_sum            'C134.67 H152.67 Br26 Mo30 O95 S72'
_chemical_formula_weight         10555.41
_chemical_absolute_configuration rmad

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_Int_Tables_number      155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   19.7245(5)
_cell_length_b                   19.7245(5)
_cell_length_c                   62.728(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21135.2(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    11581
_cell_measurement_theta_min      2.886
_cell_measurement_theta_max      71.928

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_F_000             15128

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

_exptl_absorpt_coefficient_mu    20.493
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_correction_T_min  0.185
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_number            33677
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         72.787
_diffrn_reflns_theta_full        72.787
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_coverage         0.823
_reflns_number_total             9243
_reflns_number_gt                8845
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+431.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9243
_refine_ls_number_parameters     507
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2403
_refine_ls_wR_factor_gt          0.2377
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(4)
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.204

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 '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
C1 C 0.4879(13) 0.9673(9) 0.1416(2) 0.054(4) Uani 1 1 d . . . . .
C2 C 0.4980(12) 0.9871(9) 0.1627(2) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.4433(15) 0.9379(15) 0.1022(3) 0.065(6) Uani 1 1 d . . . . .
C4 C 0.5070(10) 0.9419(12) 0.1035(4) 0.054(5) Uani 1 1 d . . . . .
C5 C 0.4814(11) 1.0286(8) 0.2005(3) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.5491(15) 1.0302(12) 0.2002(3) 0.057(5) Uani 1 1 d . . . . .
C7 C 0.4125(13) 0.8819(14) 0.0598(3) 0.060(5) Uani 1 1 d . U . . .
H7 H 0.370373 0.833621 0.053556 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4763(12) 0.8630(11) 0.0666(3) 0.051(4) Uani 1 1 d . . . . .
H8 H 0.496796 0.854699 0.053192 0.062 Uiso 1 1 calc R U . . .
C9 C 0.439(2) 0.944(2) 0.0423(6) 0.129(13) Uani 1 1 d . U . . .
H9A H 0.413492 0.974271 0.044286 0.193 Uiso 1 1 calc R U . . .
H9B H 0.424982 0.918823 0.028649 0.193 Uiso 1 1 calc R U . . .
H9C H 0.494546 0.977721 0.043079 0.193 Uiso 1 1 calc R U . . .
C10 C 0.4420(17) 0.7863(15) 0.0781(3) 0.078(7) Uani 1 1 d . . . . .
H10A H 0.414425 0.787986 0.090501 0.117 Uiso 1 1 calc R U . . .
H10B H 0.483295 0.77675 0.082339 0.117 Uiso 1 1 calc R U . . .
H10C H 0.406467 0.745017 0.068832 0.117 Uiso 1 1 calc R U . . .
C11 C 0.5075(17) 1.0915(11) 0.2410(3) 0.074(7) Uani 1 1 d . . . . .
H11 H 0.543291 1.145695 0.236579 0.089 Uiso 1 1 calc R U . . .
C12 C 0.5535(17) 1.0500(13) 0.2445(4) 0.083(8) Uani 1 1 d . . . . .
H12 H 0.517046 0.994742 0.247671 0.099 Uiso 1 1 calc R U . . .
C13 C 0.457(2) 1.091(3) 0.2604(4) 0.134(15) Uani 1 1 d . . . . .
H13A H 0.430167 1.118703 0.256584 0.201 Uiso 1 1 calc R U . . .
H13B H 0.419383 1.038003 0.264014 0.201 Uiso 1 1 calc R U . . .
H13C H 0.490512 1.116199 0.272363 0.201 Uiso 1 1 calc R U . . .
C14 C 0.608(2) 1.086(2) 0.2626(3) 0.104(11) Uani 1 1 d . . . . .
H14A H 0.581312 1.092586 0.27438 0.157 Uiso 1 1 calc R U . . .
H14B H 0.651214 1.135337 0.258373 0.157 Uiso 1 1 calc R U . . .
H14C H 0.627788 1.051636 0.266828 0.157 Uiso 1 1 calc R U . . .
C15 C 0.8250(12) 0.6517(10) 0.1561(2) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.7602(12) 0.6026(14) 0.1190(3) 0.058(5) Uani 1 1 d . . . . .
C17 C 0.8358(11) 0.6119(14) 0.1191(3) 0.055(5) Uani 1 1 d . . . . .
C18 C 0.7393(19) 0.554(3) 0.0763(3) 0.120(14) Uani 1 1 d . U . . .
H18 H 0.696315 0.505791 0.070143 0.144 Uiso 1 1 calc R U . . .
C19 C 0.8024(15) 0.5315(13) 0.0812(3) 0.077(7) Uani 1 1 d . U . . .
H19 H 0.823957 0.526419 0.067561 0.092 Uiso 1 1 calc R U . . .
C20 C 0.756(4) 0.608(3) 0.0610(7) 0.20(2) Uani 1 1 d . U . . .
H20A H 0.712619 0.616684 0.059372 0.307 Uiso 1 1 calc R U . . .
H20B H 0.801889 0.655713 0.064896 0.307 Uiso 1 1 calc R U . . .
H20C H 0.765 0.589113 0.047738 0.307 Uiso 1 1 calc R U . . .
C21 C 0.772(2) 0.4548(13) 0.0932(4) 0.090(8) Uani 1 1 d . . . . .
H21A H 0.715522 0.425829 0.092375 0.135 Uiso 1 1 calc R U . . .
H21B H 0.787339 0.465582 0.107887 0.135 Uiso 1 1 calc R U . . .
H21C H 0.792575 0.424674 0.087025 0.135 Uiso 1 1 calc R U . . .
C22 C 0.666667 0.333333 0.2929(5) 0.105(15) Uani 1 3 d S T P . .
H22 H 0.701665 0.386565 0.298127 0.125 Uiso 0.3333 1 d R U P . .
Br1 Br 0.666667 0.333333 0.26102(7) 0.123(2) Uani 1 3 d S T P . .
Br2 Br 0.7009(7) 0.2650(7) 0.30220(9) 0.177(4) Uani 0.6667 1 d . . P . .
Mo1 Mo 0.39109(12) 0.77717(8) -0.02840(2) 0.0585(4) Uani 1 1 d . . . . .
Mo2 Mo 0.28037(11) 0.72457(10) 0.01412(2) 0.0528(4) Uani 1 1 d . . . . .
Mo3 Mo 0.27743(8) 0.72167(9) 0.14525(2) 0.0389(3) Uani 1 1 d . . . . .
Mo4 Mo 0.60878(9) 0.38622(9) 0.15727(2) 0.0471(3) Uani 1 1 d . . . . .
Mo5 Mo 0.71994(10) 0.44471(7) 0.19991(2) 0.0500(3) Uani 1 1 d . . . . .
O1 O 0.3389(10) 0.8041(10) -0.0067(2) 0.072(5) Uani 1 1 d . . . . .
O2 O 0.2393(12) 0.7638(12) 0.0303(2) 0.078(4) Uani 1 1 d . . . . .
O3 O 0.1993(8) 0.6700(7) -0.0079(2) 0.062(4) Uani 1 1 d . . . . .
O4 O 0.3809(9) 0.7560(7) 0.02734(16) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.333333 0.666667 -0.0074(2) 0.042(3) Uani 1 3 d S T P . .
O6 O 0.4221(9) 0.7092(10) -0.04131(18) 0.076(4) Uani 1 1 d . . . . .
O7 O 0.4359(12) 0.8566(10) -0.0441(3) 0.087(5) Uani 1 1 d . . . . .
O8 O 0.2370(10) 0.7609(9) 0.12953(15) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.1968(7) 0.666667 0.166667 0.046(4) Uani 1 2 d S T P . .
O10 O 0.333333 0.8005(7) 0.166667 0.037(3) Uani 1 2 d S T P . .
O11 O 0.333333 0.666667 0.166667 0.025(3) Uani 1 6 d S T P . .
O12 O 0.3782(7) 0.7568(6) 0.13210(14) 0.045(2) Uani 1 1 d . . . . .
O13 O 0.6623(10) 0.4644(9) 0.1783(2) 0.067(4) Uani 1 1 d . . . . .
O14 O 0.666667 0.333333 0.1780(3) 0.044(4) Uani 1 3 d S T P . .
O15 O 0.5302(7) 0.3278(8) 0.1789(2) 0.054(3) Uani 1 1 d . . . . .
O16 O 0.7090(9) 0.4229(7) 0.14425(17) 0.056(3) Uani 1 1 d . . . . .
O17 O 0.5685(9) 0.4233(10) 0.14148(17) 0.060(3) Uani 1 1 d . . . . .
O18 O 0.7546(6) 0.3799(9) 0.21307(16) 0.052(2) Uani 1 1 d . . . . .
O19 O 0.7560(10) 0.5244(7) 0.21578(18) 0.061(3) Uani 1 1 d . . . . .
S1 S 0.4021(3) 0.9406(3) 0.12805(7) 0.0469(9) Uani 1 1 d . . . . .
S2 S 0.5600(3) 0.9663(3) 0.12645(7) 0.0540(10) Uani 1 1 d . . . . .
S3 S 0.4302(3) 1.0000(2) 0.17667(7) 0.0496(10) Uani 1 1 d . . . . .
S4 S 0.5793(3) 1.0063(3) 0.17692(7) 0.0541(11) Uani 1 1 d . . . . .
S5 S 0.3688(5) 0.9042(6) 0.08262(10) 0.096(3) Uani 1 1 d . . . . .
S6 S 0.5591(3) 0.9421(4) 0.07952(8) 0.0731(17) Uani 1 1 d . . . . .
S7 S 0.4332(4) 1.0441(3) 0.22122(9) 0.0704(15) Uani 1 1 d . . . . .
S8 S 0.6156(4) 1.0563(4) 0.22168(8) 0.0703(14) Uani 1 1 d . . . . .
S9 S 0.7376(4) 0.6277(6) 0.14295(9) 0.101(3) Uani 1 1 d . . . . .
S10 S 0.8864(3) 0.6390(5) 0.14207(9) 0.081(2) Uani 1 1 d . . . . .
S11 S 0.6953(4) 0.5726(7) 0.09868(10) 0.112(3) Uani 1 1 d . . . . .
S12 S 0.8784(5) 0.6006(9) 0.09627(14) 0.162(6) 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
C1 C2 1.37(2) . ?
C1 S2 1.72(2) . ?
C1 S1 1.72(2) . ?
C2 S4 1.70(2) . ?
C2 S3 1.72(2) . ?
C3 C4 1.22(2) . ?
C3 S5 1.77(2) . ?
C3 S1 1.825(19) . ?
C4 S2 1.703(19) . ?
C4 S6 1.82(2) . ?
C5 C6 1.32(2) . ?
C5 S7 1.72(2) . ?
C5 S3 1.735(18) . ?
C6 S4 1.729(19) . ?
C6 S8 1.77(2) . ?
C7 C9 1.53(4) . ?
C7 C8 1.54(3) . ?
C7 S5 1.83(2) . ?
C7 H7 0.98 . ?
C8 C10 1.50(3) . ?
C8 S6 1.79(2) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.51(4) . ?
C11 C13 1.57(3) . ?
C11 S7 1.78(2) . ?
C11 H11 0.98 . ?
C12 C14 1.48(4) . ?
C12 S8 1.85(2) . ?
C12 H12 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C15 1.42(3) 12_565 ?
C15 S10 1.614(19) . ?
C15 S9 1.75(2) . ?
C16 C17 1.41(2) . ?
C16 S11 1.688(18) . ?
C16 S9 1.71(2) . ?
C17 S10 1.683(19) . ?
C17 S12 1.73(2) . ?
C18 C20 1.35(6) . ?
C18 C19 1.54(3) . ?
C18 S11 1.79(2) . ?
C18 H18 0.98 . ?
C19 C21 1.52(3) . ?
C19 S12 1.72(2) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 Br2 1.878(13) 2_655 ?
C22 Br2 1.878(13) 4_665 ?
C22 Br2 1.878(13) . ?
C22 Br1 2.00(3) . ?
C22 H22 0.9813 . ?
C22 H22 0.9813 2_655 ?
C22 H22 0.9813 4_665 ?
Mo1 O7 1.680(15) . ?
Mo1 O3 1.901(14) 4_565 ?
Mo1 O6 1.910(18) . ?
Mo1 O6 1.915(18) 2_665 ?
Mo1 O1 1.936(14) . ?
Mo1 O5 2.302(8) . ?
Mo2 O2 1.708(13) . ?
Mo2 O4 1.913(16) 2_665 ?
Mo2 O1 1.920(16) . ?
Mo2 O4 1.943(15) . ?
Mo2 O3 1.974(14) . ?
Mo2 O5 2.327(8) . ?
Mo3 O8 1.681(9) . ?
Mo3 O12 1.927(13) 2_665 ?
Mo3 O10 1.930(7) . ?
Mo3 O12 1.932(14) . ?
Mo3 O9 1.945(7) . ?
Mo3 O11 2.3222(10) . ?
Mo4 O17 1.653(11) . ?
Mo4 O13 1.897(15) . ?
Mo4 O16 1.916(15) . ?
Mo4 O16 1.929(16) 2_655 ?
Mo4 O15 1.947(13) . ?
Mo4 O14 2.296(10) . ?
Mo5 O19 1.688(12) . ?
Mo5 O15 1.889(14) 4_665 ?
Mo5 O18 1.913(14) . ?
Mo5 O13 1.930(15) . ?
Mo5 O18 1.936(15) 2_655 ?
Mo5 O14 2.348(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S2 122.4(17) . . ?
C2 C1 S1 122.9(19) . . ?
S2 C1 S1 114.7(9) . . ?
C1 C2 S4 123.9(17) . . ?
C1 C2 S3 121.6(17) . . ?
S4 C2 S3 114.5(9) . . ?
C4 C3 S5 134.5(18) . . ?
C4 C3 S1 113.7(18) . . ?
S5 C3 S1 109.3(13) . . ?
C3 C4 S2 122.5(19) . . ?
C3 C4 S6 120.6(19) . . ?
S2 C4 S6 115.6(9) . . ?
C6 C5 S7 130.5(17) . . ?
C6 C5 S3 114.3(16) . . ?
S7 C5 S3 115.1(11) . . ?
C5 C6 S4 119.3(16) . . ?
C5 C6 S8 126.1(17) . . ?
S4 C6 S8 114.6(13) . . ?
C9 C7 C8 114(2) . . ?
C9 C7 S5 112.3(19) . . ?
C8 C7 S5 112.5(13) . . ?
C9 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
S5 C7 H7 105.9 . . ?
C10 C8 C7 111.5(19) . . ?
C10 C8 S6 114.5(15) . . ?
C7 C8 S6 114.4(14) . . ?
C10 C8 H8 105.1 . . ?
C7 C8 H8 105.1 . . ?
S6 C8 H8 105.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 116(2) . . ?
C12 C11 S7 112.1(14) . . ?
C13 C11 S7 100(2) . . ?
C12 C11 H11 109.4 . . ?
C13 C11 H11 109.4 . . ?
S7 C11 H11 109.4 . . ?
C14 C12 C11 110.4(19) . . ?
C14 C12 S8 105.1(19) . . ?
C11 C12 S8 114.0(15) . . ?
C14 C12 H12 109 . . ?
C11 C12 H12 109 . . ?
S8 C12 H12 109 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 S10 123.9(7) 12_565 . ?
C15 C15 S9 121.6(5) 12_565 . ?
S10 C15 S9 114.5(8) . . ?
C17 C16 S11 128.1(18) . . ?
C17 C16 S9 111.8(15) . . ?
S11 C16 S9 120.1(13) . . ?
C16 C17 S10 117.8(16) . . ?
C16 C17 S12 122.1(17) . . ?
S10 C17 S12 120.1(10) . . ?
C20 C18 C19 117(3) . . ?
C20 C18 S11 110(3) . . ?
C19 C18 S11 116.6(16) . . ?
C20 C18 H18 103.5 . . ?
C19 C18 H18 103.5 . . ?
S11 C18 H18 103.5 . . ?
C21 C19 C18 114(3) . . ?
C21 C19 S12 105.7(18) . . ?
C18 C19 S12 113(2) . . ?
C21 C19 H19 108 . . ?
C18 C19 H19 108 . . ?
S12 C19 H19 108 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Br2 C22 Br2 110.7(10) 2_655 4_665 ?
Br2 C22 Br2 110.7(10) 2_655 . ?
Br2 C22 Br2 110.7(10) 4_665 . ?
Br2 C22 Br1 108.2(10) 2_655 . ?
Br2 C22 Br1 108.2(10) 4_665 . ?
Br2 C22 Br1 108.2(10) . . ?
Br2 C22 H22 1.6 2_655 . ?
Br2 C22 H22 109.6 4_665 . ?
Br2 C22 H22 110.5 . . ?
Br1 C22 H22 109.6 . . ?
Br2 C22 H22 110.5(6) 2_655 2_655 ?
Br2 C22 H22 1.6(10) 4_665 2_655 ?
Br2 C22 H22 109.6(6) . 2_655 ?
Br1 C22 H22 109.643(3) . 2_655 ?
H22 C22 H22 109.3 . 2_655 ?
Br2 C22 H22 109.6(6) 2_655 4_665 ?
Br2 C22 H22 110.5(6) 4_665 4_665 ?
Br2 C22 H22 1.6(10) . 4_665 ?
Br1 C22 H22 109.6 . 4_665 ?
H22 C22 H22 109.3 . 4_665 ?
H22 C22 H22 109.3 2_655 4_665 ?
C22 Br2 H22 1.7(11) . 4_665 ?
O7 Mo1 O3 100.6(9) . 4_565 ?
O7 Mo1 O6 101.7(8) . . ?
O3 Mo1 O6 86.7(6) 4_565 . ?
O7 Mo1 O6 104.9(9) . 2_665 ?
O3 Mo1 O6 154.5(6) 4_565 2_665 ?
O6 Mo1 O6 86.8(9) . 2_665 ?
O7 Mo1 O1 105.1(8) . . ?
O3 Mo1 O1 86.8(6) 4_565 . ?
O6 Mo1 O1 153.2(6) . . ?
O6 Mo1 O1 87.9(7) 2_665 . ?
O7 Mo1 O5 177.6(8) . . ?
O3 Mo1 O5 78.5(5) 4_565 . ?
O6 Mo1 O5 76.0(5) . . ?
O6 Mo1 O5 75.9(5) 2_665 . ?
O1 Mo1 O5 77.2(5) . . ?
O2 Mo2 O4 100.9(7) . 2_665 ?
O2 Mo2 O1 105.2(8) . . ?
O4 Mo2 O1 153.9(6) 2_665 . ?
O2 Mo2 O4 103.9(8) . . ?
O4 Mo2 O4 86.7(7) 2_665 . ?
O1 Mo2 O4 85.9(6) . . ?
O2 Mo2 O3 102.9(8) . . ?
O4 Mo2 O3 87.5(5) 2_665 . ?
O1 Mo2 O3 87.9(6) . . ?
O4 Mo2 O3 153.1(6) . . ?
O2 Mo2 O5 177.9(7) . . ?
O4 Mo2 O5 77.1(4) 2_665 . ?
O1 Mo2 O5 76.9(5) . . ?
O4 Mo2 O5 76.6(5) . . ?
O3 Mo2 O5 76.5(5) . . ?
O8 Mo3 O12 102.6(6) . 2_665 ?
O8 Mo3 O10 104.4(6) . . ?
O12 Mo3 O10 153.0(5) 2_665 . ?
O8 Mo3 O12 103.0(6) . . ?
O12 Mo3 O12 87.4(6) 2_665 . ?
O10 Mo3 O12 86.4(3) . . ?
O8 Mo3 O9 102.6(6) . . ?
O12 Mo3 O9 87.4(3) 2_665 . ?
O10 Mo3 O9 86.97(10) . . ?
O12 Mo3 O9 154.4(5) . . ?
O8 Mo3 O11 179.4(4) . . ?
O12 Mo3 O11 76.9(3) 2_665 . ?
O10 Mo3 O11 76.1(4) . . ?
O12 Mo3 O11 76.8(3) . . ?
O9 Mo3 O11 77.7(3) . . ?
O17 Mo4 O13 104.6(7) . . ?
O17 Mo4 O16 102.2(6) . . ?
O13 Mo4 O16 86.5(6) . . ?
O17 Mo4 O16 102.6(7) . 2_655 ?
O13 Mo4 O16 152.8(6) . 2_655 ?
O16 Mo4 O16 87.2(7) . 2_655 ?
O17 Mo4 O15 105.2(6) . . ?
O13 Mo4 O15 87.2(5) . . ?
O16 Mo4 O15 152.6(6) . . ?
O16 Mo4 O15 86.3(5) 2_655 . ?
O17 Mo4 O14 177.6(6) . . ?
O13 Mo4 O14 77.0(5) . . ?
O16 Mo4 O14 76.1(5) . . ?
O16 Mo4 O14 75.8(5) 2_655 . ?
O15 Mo4 O14 76.5(5) . . ?
O19 Mo5 O15 104.9(7) . 4_665 ?
O19 Mo5 O18 104.0(6) . . ?
O15 Mo5 O18 87.8(5) 4_665 . ?
O19 Mo5 O13 104.1(7) . . ?
O15 Mo5 O13 86.5(5) 4_665 . ?
O18 Mo5 O13 151.8(6) . . ?
O19 Mo5 O18 102.6(7) . 2_655 ?
O15 Mo5 O18 152.5(5) 4_665 2_655 ?
O18 Mo5 O18 85.2(6) . 2_655 ?
O13 Mo5 O18 87.2(6) . 2_655 ?
O19 Mo5 O14 178.6(6) . . ?
O15 Mo5 O14 76.2(4) 4_665 . ?
O18 Mo5 O14 76.7(5) . . ?
O13 Mo5 O14 75.1(5) . . ?
O18 Mo5 O14 76.3(4) 2_655 . ?
Mo2 O1 Mo1 116.0(8) . . ?
Mo1 O3 Mo2 115.0(8) 2_665 . ?
Mo2 O4 Mo2 116.6(5) 4_565 . ?
Mo1 O5 Mo1 90.5(4) . 2_665 ?
Mo1 O5 Mo1 90.5(4) . 4_565 ?
Mo1 O5 Mo1 90.5(4) 2_665 4_565 ?
Mo1 O5 Mo2 89.88(7) . 4_565 ?
Mo1 O5 Mo2 179.4(6) 2_665 4_565 ?
Mo1 O5 Mo2 89.91(7) 4_565 4_565 ?
Mo1 O5 Mo2 179.4(6) . 2_665 ?
Mo1 O5 Mo2 89.91(7) 2_665 2_665 ?
Mo1 O5 Mo2 89.88(7) 4_565 2_665 ?
Mo2 O5 Mo2 89.7(4) 4_565 2_665 ?
Mo1 O5 Mo2 89.91(7) . . ?
Mo1 O5 Mo2 89.88(7) 2_665 . ?
Mo1 O5 Mo2 179.4(6) 4_565 . ?
Mo2 O5 Mo2 89.7(4) 4_565 . ?
Mo2 O5 Mo2 89.7(4) 2_665 . ?
Mo1 O6 Mo1 117.5(6) . 4_565 ?
Mo3 O9 Mo3 114.8(7) 12_565 . ?
Mo3 O10 Mo3 117.3(7) 11 . ?
Mo3 O11 Mo3 89.80(7) 9_455 2_665 ?
Mo3 O11 Mo3 90.41(7) 9_455 4_565 ?
Mo3 O11 Mo3 89.90(4) 2_665 4_565 ?
Mo3 O11 Mo3 179.56(8) 9_455 . ?
Mo3 O11 Mo3 89.90(4) 2_665 . ?
Mo3 O11 Mo3 89.90(4) 4_565 . ?
Mo3 O11 Mo3 89.90(4) 9_455 11 ?
Mo3 O11 Mo3 179.56(8) 2_665 11 ?
Mo3 O11 Mo3 89.80(7) 4_565 11 ?
Mo3 O11 Mo3 90.41(7) . 11 ?
Mo3 O11 Mo3 89.90(4) 9_455 12_565 ?
Mo3 O11 Mo3 90.42(7) 2_665 12_565 ?
Mo3 O11 Mo3 179.56(8) 4_565 12_565 ?
Mo3 O11 Mo3 89.79(7) . 12_565 ?
Mo3 O11 Mo3 89.89(4) 11 12_565 ?
Mo3 O12 Mo3 116.5(5) 4_565 . ?
Mo4 O13 Mo5 118.0(8) . . ?
Mo4 O14 Mo4 91.1(5) . 2_655 ?
Mo4 O14 Mo4 91.1(5) . 4_665 ?
Mo4 O14 Mo4 91.1(5) 2_655 4_665 ?
Mo4 O14 Mo5 178.6(7) . 4_665 ?
Mo4 O14 Mo5 89.81(6) 2_655 4_665 ?
Mo4 O14 Mo5 89.88(6) 4_665 4_665 ?
Mo4 O14 Mo5 89.81(6) . 2_655 ?
Mo4 O14 Mo5 89.88(6) 2_655 2_655 ?
Mo4 O14 Mo5 178.6(7) 4_665 2_655 ?
Mo5 O14 Mo5 89.2(5) 4_665 2_655 ?
Mo4 O14 Mo5 89.88(6) . . ?
Mo4 O14 Mo5 178.6(7) 2_655 . ?
Mo4 O14 Mo5 89.81(6) 4_665 . ?
Mo5 O14 Mo5 89.2(5) 4_665 . ?
Mo5 O14 Mo5 89.2(5) 2_655 . ?
Mo5 O15 Mo4 117.4(6) 2_655 . ?
Mo4 O16 Mo4 117.0(6) . 4_665 ?
Mo5 O18 Mo5 117.9(6) . 4_665 ?
C1 S1 C3 93.5(10) . . ?
C4 S2 C1 94.4(9) . . ?
C2 S3 C5 96.8(9) . . ?
C2 S4 C6 95.1(10) . . ?
C3 S5 C7 103.4(10) . . ?
C8 S6 C4 96.0(8) . . ?
C5 S7 C11 103.5(11) . . ?
C6 S8 C12 101.5(12) . . ?
C16 S9 C15 97.4(8) . . ?
C15 S10 C17 98.4(9) . . ?
C16 S11 C18 107.6(12) . . ?
C19 S12 C17 105.7(12) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
