# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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. 
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data_pe417new
_database_code_depnum_ccdc_archive 'CCDC 1542007'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
# start Validation Reply Form
_vrf_PLAT987_pe_417a             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The Flack is 0.013(3) slightly exceeding 0.
Check for possible TWIN laws didn't give reasonable results.
;
# end Validation Reply Form_olex2_refinement_description
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C18 H48 Br4 Ga1 Mo3 P6 S4), 1(C4 H8 O)'
_chemical_formula_sum            'C22 H56 Br4 Ga Mo3 O P6 S4'
_chemical_formula_weight         1327.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   15.4061(2)
_cell_length_b                   15.4061(2)
_cell_length_c                   31.5053(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6475.9(2)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.487
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.606
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0829 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.7699. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3882
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13227
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2862
_reflns_number_total             2921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0458
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-O2S
 1.45 with sigma of 0.01
 C3S-O2S
 1.45 with sigma of 0.01
 C3S-C5S
 1.54 with sigma of 0.01
 C1S-C4S
 1.54 with sigma of 0.01
 C5S-C4S
 1.54 with sigma of 0.01
 O2S-C5S
 2.53 with sigma of 0.04
 O2S-C4S
 2.53 with sigma of 0.04
 C3S-C1S
 2.53 with sigma of 0.04
 C3S-C4S
 2.53 with sigma of 0.04
 C1S-C5S
 2.53 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) ∼ Ueq, Uanis(O2S) ∼ Ueq, Uanis(C3S) ∼ Ueq, Uanis(C4S)
∼ Ueq, Uanis(C5S) ∼ Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
4. Others
 Fixed Sof: C1S(0.33333) H1SA(0.33333) H1SB(0.33333) O2S(0.33333) C3S(0.33333)
 H3SA(0.33333) H3SB(0.33333) C4S(0.33333) H4SA(0.33333) H4SB(0.33333)
 C5S(0.33333) H5SA(0.33333) H5SB(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C1S(H1SA,H1SB), C3S(H3SA,H3SB), C4S(H4SA,
 H4SB), C5S(H5SA,H5SB)
5.b Idealised Me refined as rotating group:
 C111(H11C,H11D,H11E), C112(H11F,H11G,H11H), C121(H12C,H12D,H12E), C122(H12F,
 H12G,H12H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.25015(2) 0.70025(3) 0.06655(2) 0.01305(9) Uani 1 1 d . . . . .
Br1 Br 0.25479(3) 0.83247(3) 0.01043(2) 0.02098(11) Uani 1 1 d . . . . .
Br2 Br 0.3333 0.6667 0.23202(4) 0.0820(5) Uani 1 3 d S T P . .
Ga1 Ga 0.3333 0.6667 0.15701(3) 0.02094(19) Uani 1 3 d S T P . .
S1 S 0.37648(8) 0.80883(8) 0.11745(3) 0.0181(2) Uani 1 1 d . . . . .
S2 S 0.3333 0.6667 0.01150(6) 0.0146(3) Uani 1 3 d S T P . .
P11 P 0.07665(9) 0.60146(8) 0.03228(4) 0.0185(2) Uani 1 1 d . . . . .
P12 P 0.14935(8) 0.76221(8) 0.10787(4) 0.0178(2) Uani 1 1 d . . . . .
C11 C 0.0092(3) 0.6699(3) 0.04268(15) 0.0229(10) Uani 1 1 d . . . . .
H11A H 0.0376 0.7310 0.0249 0.027 Uiso 1 1 calc R . . . .
H11B H -0.0623 0.6272 0.0351 0.027 Uiso 1 1 calc R . . . .
C12 C 0.0182(3) 0.6993(3) 0.08993(15) 0.0235(10) Uani 1 1 d . . . . .
H12A H -0.0220 0.6384 0.1072 0.028 Uiso 1 1 calc R . . . .
H12B H -0.0093 0.7446 0.0942 0.028 Uiso 1 1 calc R . . . .
C111 C -0.0114(3) 0.4791(4) 0.05379(17) 0.0294(11) Uani 1 1 d . . . . .
H11C H -0.0749 0.4512 0.0382 0.044 Uiso 1 1 calc GR . . . .
H11D H -0.0232 0.4858 0.0839 0.044 Uiso 1 1 calc GR . . . .
H11E H 0.0163 0.4344 0.0509 0.044 Uiso 1 1 calc GR . . . .
C112 C 0.0653(4) 0.5824(4) -0.02500(16) 0.0278(11) Uani 1 1 d . . . . .
H11F H 0.0899 0.5371 -0.0331 0.042 Uiso 1 1 calc GR . . . .
H11G H 0.1051 0.6470 -0.0394 0.042 Uiso 1 1 calc GR . . . .
H11H H -0.0052 0.5529 -0.0333 0.042 Uiso 1 1 calc GR . . . .
C121 C 0.1390(4) 0.7444(4) 0.16500(14) 0.0259(10) Uani 1 1 d . . . . .
H12C H 0.2043 0.7880 0.1782 0.039 Uiso 1 1 calc GR . . . .
H12D H 0.1173 0.6743 0.1716 0.039 Uiso 1 1 calc GR . . . .
H12E H 0.0898 0.7612 0.1761 0.039 Uiso 1 1 calc GR . . . .
C122 C 0.1914(4) 0.8954(3) 0.10399(17) 0.0278(11) Uani 1 1 d . . . . .
H12F H 0.1558 0.9130 0.1250 0.042 Uiso 1 1 calc GR . . . .
H12G H 0.1774 0.9106 0.0754 0.042 Uiso 1 1 calc GR . . . .
H12H H 0.2636 0.9343 0.1095 0.042 Uiso 1 1 calc GR . . . .
C1S C 0.358(2) 0.6173(15) 0.4087(6) 0.055(7) Uani 0.3333 1 d D U . A -1
H1SA H 0.4023 0.6238 0.4327 0.065 Uiso 0.3333 1 calc R . . A -1
H1SB H 0.2877 0.5666 0.4156 0.065 Uiso 0.3333 1 calc R . . A -1
O2S O 0.3902(10) 0.5959(9) 0.3696(4) 0.044(3) Uani 0.3333 1 d D U . A -1
C3S C 0.375(2) 0.6438(18) 0.3334(6) 0.062(7) Uani 0.3333 1 d D U . A -1
H3SA H 0.3251 0.5927 0.3139 0.075 Uiso 0.3333 1 calc R . . A -1
H3SB H 0.4383 0.6839 0.3178 0.075 Uiso 0.3333 1 calc R . . A -1
C4S C 0.3685(16) 0.7186(15) 0.3959(6) 0.040(5) Uani 0.3333 1 d D U . A -1
H4SA H 0.3262 0.7341 0.4145 0.048 Uiso 0.3333 1 calc R . . A -1
H4SB H 0.4391 0.7726 0.3992 0.048 Uiso 0.3333 1 calc R . . A -1
C5S C 0.3356(19) 0.7122(17) 0.3497(6) 0.051(5) Uani 0.3333 1 d D U . A -1
H5SA H 0.3688 0.7784 0.3355 0.061 Uiso 0.3333 1 calc R . . A -1
H5SB H 0.2620 0.6807 0.3469 0.061 Uiso 0.3333 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.7784(6) 3_565 ?
Mo1 Mo1 2.7784(6) 2_665 ?
Mo1 Br1 2.6711(5) . ?
Mo1 S1 2.4296(11) . ?
Mo1 S1 2.3904(11) 2_665 ?
Mo1 S2 2.3624(13) . ?
Mo1 P11 2.5609(12) . ?
Mo1 P12 2.5494(11) . ?
Br2 Ga1 2.3632(14) . ?
Ga1 S1 2.3099(12) . ?
Ga1 S1 2.3100(12) 3_565 ?
Ga1 S1 2.3100(12) 2_665 ?
S1 Mo1 2.3905(11) 3_565 ?
S2 Mo1 2.3624(13) 3_565 ?
S2 Mo1 2.3624(13) 2_665 ?
P11 C11 1.842(5) . ?
P11 C111 1.815(5) . ?
P11 C112 1.823(5) . ?
P12 C12 1.839(5) . ?
P12 C121 1.816(5) . ?
P12 C122 1.821(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.542(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S O2S 1.427(13) . ?
C1S C4S 1.539(13) . ?
O2S C3S 1.443(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C5S 1.538(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.529(13) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
Mo1 Mo1 Mo1 60.0 3_565 2_665 ?
Br1 Mo1 Mo1 100.779(17) . 3_565 ?
Br1 Mo1 Mo1 136.234(12) . 2_665 ?
S1 Mo1 Mo1 96.57(3) . 2_665 ?
S1 Mo1 Mo1 54.14(3) . 3_565 ?
S1 Mo1 Mo1 55.46(3) 2_665 2_665 ?
S1 Mo1 Mo1 97.50(3) 2_665 3_565 ?
S1 Mo1 Br1 161.72(3) 2_665 . ?
S1 Mo1 Br1 101.83(3) . . ?
S1 Mo1 S1 88.67(5) 2_665 . ?
S1 Mo1 P11 86.40(4) 2_665 . ?
S1 Mo1 P11 157.86(4) . . ?
S1 Mo1 P12 80.41(4) . . ?
S1 Mo1 P12 86.27(4) 2_665 . ?
S2 Mo1 Mo1 53.98(2) . 2_665 ?
S2 Mo1 Mo1 53.98(2) . 3_565 ?
S2 Mo1 Br1 82.56(3) . . ?
S2 Mo1 S1 108.75(4) . 2_665 ?
S2 Mo1 S1 107.45(3) . . ?
S2 Mo1 P11 94.57(3) . . ?
S2 Mo1 P12 162.85(4) . . ?
P11 Mo1 Mo1 147.96(3) . 3_565 ?
P11 Mo1 Mo1 98.34(3) . 2_665 ?
P11 Mo1 Br1 78.24(3) . . ?
P12 Mo1 Mo1 134.12(3) . 3_565 ?
P12 Mo1 Mo1 141.73(3) . 2_665 ?
P12 Mo1 Br1 80.88(3) . . ?
P12 Mo1 P11 77.74(4) . . ?
S1 Ga1 Br2 122.65(3) 2_665 . ?
S1 Ga1 Br2 122.65(3) 3_565 . ?
S1 Ga1 Br2 122.65(3) . . ?
S1 Ga1 S1 93.63(4) 2_665 3_565 ?
S1 Ga1 S1 93.63(4) . 3_565 ?
S1 Ga1 S1 93.63(4) . 2_665 ?
Mo1 S1 Mo1 70.39(3) 3_565 . ?
Ga1 S1 Mo1 88.16(4) . 3_565 ?
Ga1 S1 Mo1 87.23(4) . . ?
Mo1 S2 Mo1 72.04(5) . 3_565 ?
Mo1 S2 Mo1 72.04(5) . 2_665 ?
Mo1 S2 Mo1 72.03(5) 3_565 2_665 ?
C11 P11 Mo1 107.74(15) . . ?
C111 P11 Mo1 118.41(17) . . ?
C111 P11 C11 100.7(2) . . ?
C111 P11 C112 103.9(2) . . ?
C112 P11 Mo1 120.06(18) . . ?
C112 P11 C11 103.4(2) . . ?
C12 P12 Mo1 111.12(15) . . ?
C121 P12 Mo1 118.25(17) . . ?
C121 P12 C12 103.6(2) . . ?
C121 P12 C122 101.1(2) . . ?
C122 P12 Mo1 116.59(16) . . ?
C122 P12 C12 104.5(2) . . ?
P11 C11 H11A 109.6 . . ?
P11 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 P11 110.3(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
P12 C12 H12A 109.3 . . ?
P12 C12 H12B 109.3 . . ?
C11 C12 P12 111.4(3) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
P11 C111 H11C 109.5 . . ?
P11 C111 H11D 109.5 . . ?
P11 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
P11 C112 H11F 109.5 . . ?
P11 C112 H11G 109.5 . . ?
P11 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
P12 C121 H12C 109.5 . . ?
P12 C121 H12D 109.5 . . ?
P12 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
P12 C122 H12F 109.5 . . ?
P12 C122 H12G 109.5 . . ?
P12 C122 H12H 109.5 . . ?
H12F C122 H12G 109.5 . . ?
H12F C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H1SA C1S H1SB 109.8 . . ?
O2S C1S H1SA 112.2 . . ?
O2S C1S H1SB 112.2 . . ?
O2S C1S C4S 97.8(12) . . ?
C4S C1S H1SA 112.2 . . ?
C4S C1S H1SB 112.2 . . ?
C1S O2S C3S 113.5(14) . . ?
O2S C3S H3SA 110.1 . . ?
O2S C3S H3SB 110.1 . . ?
O2S C3S C5S 107.9(14) . . ?
H3SA C3S H3SB 108.4 . . ?
C5S C3S H3SA 110.1 . . ?
C5S C3S H3SB 110.1 . . ?
C1S C4S H4SA 110.0 . . ?
C1S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.3 . . ?
C5S C4S C1S 108.6(15) . . ?
C5S C4S H4SA 110.0 . . ?
C5S C4S H4SB 110.0 . . ?
C3S C5S H5SA 112.2 . . ?
C3S C5S H5SB 112.2 . . ?
C4S C5S C3S 97.6(13) . . ?
C4S C5S H5SA 112.2 . . ?
C4S C5S H5SB 112.2 . . ?
H5SA C5S H5SB 109.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_pe341_sqd
_database_code_depnum_ccdc_archive 'CCDC 1542006'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT046_341_sqd             
;
RESPONSE: This is due to the solvent THF molecules, which were not 
located but are included in the final formula
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H72 Br4 Ga Mo3 P6 S4, 4.5(C4 H8 O)'
_chemical_formula_sum            'C96 H108 Br4 Ga Mo3 O4.5 P 6 S4'
_chemical_formula_weight         2325.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.507(3)
_cell_length_b                   18.0564(11)
_cell_length_c                   28.275(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.7800(10)
_cell_angle_gamma                90
_cell_volume                     19813(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.5881
_exptl_absorpt_correction_T_min  0.4229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             8728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58517
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13857
_reflns_number_total             20117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.245
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         20117
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34S-C0AA
 1.4 with sigma of 0.01
 O31S-C0AA
 1.4 with sigma of 0.01
 C34S-C33S
 1.54 with sigma of 0.01
 C33S-C32S
 1.54 with sigma of 0.003
 O31S-C32S
 1.54 with sigma of 0.003
 O21S-C24S = O21S-C21S = C24S-C23S = C23S-C22S = C22S-C21S
 1.4 with sigma of 0.02
 O31S-C33S
 2.35 with sigma of 0.04
 O31S-C34S
 2.35 with sigma of 0.04
 C32S-C0AA
 2.35 with sigma of 0.04
 C32S-C34S
 2.35 with sigma of 0.04
 C0AA-C33S
 2.35 with sigma of 0.04
 O21S-C23S
 2.35 with sigma of 0.04
 O21S-C22S
 2.35 with sigma of 0.04
 C24S-C21S
 2.35 with sigma of 0.04
 C24S-C22S
 2.35 with sigma of 0.04
 C21S-C23S
 2.35 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C236) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C234) \\sim Ueq,
Uanis(C233) \\sim Ueq, Uanis(C232) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O31S(0.5) C34S(0.5) H34A(0.5) H34B(0.5) C32S(0.5) H32C(0.5)
 H32D(0.5) C33S(0.5) H33A(0.5) H33B(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11S(H11C,H11D), C12(H12A,H12B), C12S(H12C,H12D), C13S(H13A,
 H13B), C14S(H14A,H14B), C21(H21A,H21B), C21S(H21C,H21D), C22(H22A,H22B),
 C22S(H22C,H22D), C23S(H23A,H23B), C24S(H24A,H24B), C31(H31A,H31B), C32(H32A,
 H32B), C34S(H34A,H34B), C32S(H32C,H32D), C33S(H33A,H33B), C0AA(H0AA,H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C142(H142), C143(H143), C144(H144),
 C145(H145), C146(H146), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C232(H232), C233(H233), C234(H234), C235(H235), C236(H236), C242(H242),
 C243(H243), C244(H244), C245(H245), C246(H246), C312(H312), C313(H313),
 C314(H314), C315(H315), C316(H316), C322(H322), C323(H323), C324(H324),
 C325(H325), C326(H326), C332(H332), C333(H333), C334(H334), C335(H335),
 C336(H336), C342(H342), C343(H343), C344(H344), C345(H345), C346(H346)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.16239(2) 0.58331(3) 0.16153(2) 0.02277(13) Uani 1 1 d . . . . .
Mo2 Mo 0.10242(2) 0.66487(3) 0.11312(2) 0.02466(14) Uani 1 1 d . . . . .
Mo3 Mo 0.15571(2) 0.72910(3) 0.19191(2) 0.02367(14) Uani 1 1 d . . . . .
Br1 Br 0.16409(2) 0.51203(4) 0.08147(2) 0.03239(17) Uani 1 1 d . . . . .
Br2 Br 0.08041(2) 0.78579(4) 0.06004(3) 0.03851(18) Uani 1 1 d . . . . .
Br3 Br 0.22197(2) 0.76026(4) 0.21901(2) 0.03068(16) Uani 1 1 d . . . . .
Br4 Br 0.08472(2) 0.55195(5) 0.28180(3) 0.0529(2) Uani 1 1 d . . . . .
Ga1 Ga 0.10862(2) 0.60530(4) 0.22595(3) 0.03194(18) Uani 1 1 d . . . . .
S1 S 0.10452(4) 0.54608(9) 0.15024(6) 0.0282(3) Uani 1 1 d . . . . .
S2 S 0.09715(4) 0.71985(9) 0.18720(6) 0.0291(3) Uani 1 1 d . . . . .
S3 S 0.16815(4) 0.62210(9) 0.24553(6) 0.0271(3) Uani 1 1 d . . . . .
S4 S 0.15789(4) 0.69183(8) 0.11330(5) 0.0235(3) Uani 1 1 d . . . . .
P11 P 0.22821(4) 0.57375(9) 0.17494(6) 0.0271(3) Uani 1 1 d . . . . .
P12 P 0.17778(4) 0.44765(9) 0.19614(6) 0.0272(3) Uani 1 1 d . . . . .
P21 P 0.08544(4) 0.62251(9) 0.01826(6) 0.0295(4) Uani 1 1 d . . . . .
P22 P 0.03602(4) 0.64581(10) 0.08606(7) 0.0329(4) Uani 1 1 d . . . . .
P31 P 0.15587(4) 0.86529(9) 0.16158(6) 0.0277(3) Uani 1 1 d . . . . .
P32 P 0.16194(4) 0.80519(9) 0.27340(6) 0.0288(4) Uani 1 1 d . . . . .
O11S O 0.2653(2) 0.9622(5) 0.5206(3) 0.093(2) Uani 1 1 d . . . . .
O21S O 0.1417(5) 0.1318(7) 0.0182(5) 0.260(11) Uani 1 1 d D . . . .
C11 C 0.23797(16) 0.4741(3) 0.1723(2) 0.0298(14) Uani 1 1 d . . . . .
H11A H 0.2283 0.4569 0.1368 0.036 Uiso 1 1 calc R . . . .
H11B H 0.2633 0.4671 0.1843 0.036 Uiso 1 1 calc R . . . .
C11S C 0.2942(3) 1.0003(9) 0.5190(6) 0.117(5) Uani 1 1 d . . . . .
H11C H 0.2912 1.0120 0.4835 0.140 Uiso 1 1 calc R . . . .
H11D H 0.2967 1.0476 0.5377 0.140 Uiso 1 1 calc R . . . .
C12 C 0.22324(16) 0.4280(4) 0.2044(3) 0.0328(14) Uani 1 1 d . . . . .
H12A H 0.2376 0.4359 0.2404 0.039 Uiso 1 1 calc R . . . .
H12B H 0.2252 0.3751 0.1967 0.039 Uiso 1 1 calc R . . . .
C12S C 0.3236(4) 0.9583(14) 0.5403(7) 0.199(12) Uani 1 1 d . . . . .
H12C H 0.3427 0.9894 0.5623 0.238 Uiso 1 1 calc R . . . .
H12D H 0.3308 0.9362 0.5135 0.238 Uiso 1 1 calc R . . . .
C13S C 0.3149(5) 0.8979(11) 0.5711(7) 0.169(8) Uani 1 1 d . . . . .
H13A H 0.3177 0.8482 0.5583 0.203 Uiso 1 1 calc R . . . .
H13B H 0.3296 0.9015 0.6072 0.203 Uiso 1 1 calc R . . . .
C14S C 0.2798(6) 0.9117(8) 0.5642(7) 0.152(8) Uani 1 1 d . . . . .
H14A H 0.2781 0.9346 0.5951 0.183 Uiso 1 1 calc R . . . .
H14B H 0.2667 0.8646 0.5578 0.183 Uiso 1 1 calc R . . . .
C21 C 0.03863(17) 0.6402(4) -0.0107(2) 0.0356(15) Uani 1 1 d . . . . .
H21A H 0.0342 0.6942 -0.0135 0.043 Uiso 1 1 calc R . . . .
H21B H 0.0296 0.6185 -0.0451 0.043 Uiso 1 1 calc R . . . .
C21S C 0.1375(7) 0.1777(9) -0.0256(6) 0.219(13) Uani 1 1 d D . . . .
H21C H 0.1146 0.2019 -0.0380 0.263 Uiso 1 1 calc R . . . .
H21D H 0.1557 0.2159 -0.0182 0.263 Uiso 1 1 calc R . . . .
C22 C 0.02068(17) 0.6051(4) 0.0225(2) 0.0327(14) Uani 1 1 d . . . . .
H22A H 0.0252 0.5511 0.0250 0.039 Uiso 1 1 calc R . . . .
H22B H -0.0045 0.6126 0.0066 0.039 Uiso 1 1 calc R . . . .
C22S C 0.1406(8) 0.1266(13) -0.0592(7) 0.266(17) Uani 1 1 d D . . . .
H22C H 0.1513 0.1494 -0.0819 0.319 Uiso 1 1 calc R . . . .
H22D H 0.1175 0.1077 -0.0802 0.319 Uiso 1 1 calc R . . . .
C23S C 0.1622(5) 0.0655(9) -0.0304(5) 0.158(8) Uani 1 1 d D . . . .
H23A H 0.1504 0.0173 -0.0404 0.190 Uiso 1 1 calc R . . . .
H23B H 0.1845 0.0639 -0.0357 0.190 Uiso 1 1 calc R . . . .
C24S C 0.1671(5) 0.0829(8) 0.0212(5) 0.156(8) Uani 1 1 d D . . . .
H24A H 0.1650 0.0379 0.0399 0.187 Uiso 1 1 calc R . . . .
H24B H 0.1900 0.1053 0.0385 0.187 Uiso 1 1 calc R . . . .
C31 C 0.17832(17) 0.9189(3) 0.2201(3) 0.0331(15) Uani 1 1 d . . . . .
H31A H 0.2027 0.9031 0.2351 0.040 Uiso 1 1 calc R . . . .
H31B H 0.1777 0.9724 0.2123 0.040 Uiso 1 1 calc R . . . .
C32 C 0.15983(18) 0.9042(3) 0.2569(3) 0.0336(15) Uani 1 1 d . . . . .
H32A H 0.1354 0.9196 0.2415 0.040 Uiso 1 1 calc R . . . .
H32B H 0.1706 0.9338 0.2880 0.040 Uiso 1 1 calc R . . . .
C111 C 0.24518(15) 0.6121(4) 0.1280(2) 0.0288(14) Uani 1 1 d . . . . .
C112 C 0.23691(17) 0.6841(4) 0.1111(2) 0.0363(15) Uani 1 1 d . . . . .
H112 H 0.2227 0.7134 0.1236 0.044 Uiso 1 1 calc R . . . .
C113 C 0.24974(19) 0.7133(4) 0.0754(3) 0.0410(17) Uani 1 1 d . . . . .
H113 H 0.2437 0.7621 0.0628 0.049 Uiso 1 1 calc R . . . .
C114 C 0.27117(19) 0.6713(4) 0.0584(3) 0.0450(18) Uani 1 1 d . . . . .
H114 H 0.2801 0.6918 0.0346 0.054 Uiso 1 1 calc R . . . .
C115 C 0.2796(2) 0.6010(5) 0.0752(3) 0.063(3) Uani 1 1 d . . . . .
H115 H 0.2943 0.5721 0.0632 0.075 Uiso 1 1 calc R . . . .
C116 C 0.2665(2) 0.5720(5) 0.1103(3) 0.055(2) Uani 1 1 d . . . . .
H116 H 0.2725 0.5229 0.1224 0.066 Uiso 1 1 calc R . . . .
C121 C 0.26162(16) 0.5967(4) 0.2363(3) 0.0321(14) Uani 1 1 d . . . . .
C122 C 0.25555(18) 0.5790(4) 0.2805(3) 0.0360(15) Uani 1 1 d . . . . .
H122 H 0.2344 0.5565 0.2783 0.043 Uiso 1 1 calc R . . . .
C123 C 0.2801(2) 0.5939(4) 0.3273(3) 0.0413(17) Uani 1 1 d . . . . .
H123 H 0.2759 0.5806 0.3571 0.050 Uiso 1 1 calc R . . . .
C124 C 0.3101(2) 0.6275(4) 0.3309(3) 0.054(2) Uani 1 1 d . . . . .
H124 H 0.3267 0.6382 0.3633 0.065 Uiso 1 1 calc R . . . .
C125 C 0.3167(2) 0.6462(5) 0.2877(3) 0.057(2) Uani 1 1 d . . . . .
H125 H 0.3379 0.6692 0.2904 0.069 Uiso 1 1 calc R . . . .
C126 C 0.29246(19) 0.6313(4) 0.2408(3) 0.0445(18) Uani 1 1 d . . . . .
H126 H 0.2969 0.6448 0.2112 0.053 Uiso 1 1 calc R . . . .
C131 C 0.17753(18) 0.4113(4) 0.2569(3) 0.0369(16) Uani 1 1 d . . . . .
C132 C 0.1615(3) 0.4453(5) 0.2853(4) 0.062(3) Uani 1 1 d . . . . .
H132 H 0.1505 0.4915 0.2744 0.075 Uiso 1 1 calc R . . . .
C133 C 0.1609(3) 0.4135(5) 0.3311(4) 0.074(3) Uani 1 1 d . . . . .
H133 H 0.1494 0.4382 0.3502 0.089 Uiso 1 1 calc R . . . .
C134 C 0.1764(3) 0.3493(5) 0.3467(3) 0.060(2) Uani 1 1 d . . . . .
H134 H 0.1757 0.3274 0.3769 0.072 Uiso 1 1 calc R . . . .
C135 C 0.1938(2) 0.3136(5) 0.3192(3) 0.059(2) Uani 1 1 d . . . . .
H135 H 0.2055 0.2683 0.3312 0.071 Uiso 1 1 calc R . . . .
C136 C 0.1941(2) 0.3440(4) 0.2741(3) 0.0457(18) Uani 1 1 d . . . . .
H136 H 0.2055 0.3189 0.2551 0.055 Uiso 1 1 calc R . . . .
C141 C 0.1526(2) 0.3738(4) 0.1557(3) 0.0436(18) Uani 1 1 d . . . . .
C142 C 0.1217(2) 0.3535(5) 0.1593(3) 0.060(2) Uani 1 1 d . . . . .
H142 H 0.1132 0.3788 0.1820 0.073 Uiso 1 1 calc R . . . .
C143 C 0.1022(3) 0.2944(7) 0.1290(5) 0.096(4) Uani 1 1 d . . . . .
H143 H 0.0806 0.2808 0.1308 0.116 Uiso 1 1 calc R . . . .
C144 C 0.1152(4) 0.2571(6) 0.0969(5) 0.115(6) Uani 1 1 d . . . . .
H144 H 0.1027 0.2170 0.0771 0.138 Uiso 1 1 calc R . . . .
C145 C 0.1459(4) 0.2779(5) 0.0938(4) 0.091(4) Uani 1 1 d . . . . .
H145 H 0.1543 0.2522 0.0711 0.109 Uiso 1 1 calc R . . . .
C146 C 0.1652(3) 0.3347(5) 0.1223(3) 0.064(3) Uani 1 1 d . . . . .
H146 H 0.1867 0.3477 0.1196 0.077 Uiso 1 1 calc R . . . .
C211 C 0.10485(19) 0.6746(4) -0.0199(2) 0.0370(16) Uani 1 1 d . . . . .
C212 C 0.14021(19) 0.6648(4) -0.0100(3) 0.0398(17) Uani 1 1 d . . . . .
H212 H 0.1533 0.6313 0.0155 0.048 Uiso 1 1 calc R . . . .
C213 C 0.1560(2) 0.7053(4) -0.0383(3) 0.0474(19) Uani 1 1 d . . . . .
H213 H 0.1800 0.6994 -0.0317 0.057 Uiso 1 1 calc R . . . .
C214 C 0.1373(3) 0.7527(5) -0.0752(4) 0.062(3) Uani 1 1 d . . . . .
H214 H 0.1483 0.7783 -0.0946 0.075 Uiso 1 1 calc R . . . .
C215 C 0.1039(3) 0.7642(6) -0.0846(4) 0.076(3) Uani 1 1 d . . . . .
H215 H 0.0916 0.7995 -0.1094 0.092 Uiso 1 1 calc R . . . .
C216 C 0.0868(2) 0.7237(5) -0.0576(3) 0.058(2) Uani 1 1 d . . . . .
H216 H 0.0627 0.7302 -0.0654 0.070 Uiso 1 1 calc R . . . .
C221 C 0.08453(15) 0.5276(4) -0.0052(2) 0.0323(15) Uani 1 1 d . . . . .
C222 C 0.08375(18) 0.5135(4) -0.0545(3) 0.0418(17) Uani 1 1 d . . . . .
H222 H 0.0857 0.5535 -0.0751 0.050 Uiso 1 1 calc R . . . .
C223 C 0.08018(19) 0.4427(5) -0.0732(3) 0.049(2) Uani 1 1 d . . . . .
H223 H 0.0795 0.4340 -0.1067 0.058 Uiso 1 1 calc R . . . .
C224 C 0.07769(19) 0.3850(5) -0.0439(3) 0.0474(19) Uani 1 1 d . . . . .
H224 H 0.0754 0.3361 -0.0572 0.057 Uiso 1 1 calc R . . . .
C225 C 0.07849(18) 0.3962(4) 0.0046(3) 0.0412(17) Uani 1 1 d . . . . .
H225 H 0.0764 0.3555 0.0245 0.049 Uiso 1 1 calc R . . . .
C226 C 0.08229(17) 0.4670(4) 0.0240(3) 0.0355(15) Uani 1 1 d . . . . .
H226 H 0.0834 0.4745 0.0578 0.043 Uiso 1 1 calc R . . . .
C231 C 0.01939(17) 0.5800(6) 0.1210(3) 0.054(2) Uani 1 1 d . . . . .
C232 C 0.0224(2) 0.5048(5) 0.1158(3) 0.061(2) Uani 1 1 d . U . . .
H232 H 0.0322 0.4867 0.0923 0.074 Uiso 1 1 calc R . . . .
C233 C 0.0114(3) 0.4542(7) 0.1447(4) 0.084(3) Uani 1 1 d . U . . .
H233 H 0.0140 0.4024 0.1414 0.101 Uiso 1 1 calc R . . . .
C234 C -0.0033(3) 0.4814(7) 0.1778(4) 0.083(3) Uani 1 1 d . U . . .
H234 H -0.0108 0.4477 0.1976 0.099 Uiso 1 1 calc R . . . .
C235 C -0.0072(3) 0.5517(9) 0.1825(5) 0.097(4) Uani 1 1 d . U . . .
H235 H -0.0178 0.5686 0.2053 0.117 Uiso 1 1 calc R . . . .
C236 C 0.0037(2) 0.6030(6) 0.1549(3) 0.063(2) Uani 1 1 d . U . . .
H236 H 0.0005 0.6544 0.1590 0.076 Uiso 1 1 calc R . . . .
C241 C 0.00956(19) 0.7276(4) 0.0810(3) 0.0471(19) Uani 1 1 d . . . . .
C242 C -0.0148(2) 0.7498(5) 0.0336(4) 0.065(3) Uani 1 1 d . . . . .
H242 H -0.0179 0.7225 0.0036 0.078 Uiso 1 1 calc R . . . .
C243 C -0.0344(3) 0.8152(6) 0.0331(6) 0.085(3) Uani 1 1 d . . . . .
H243 H -0.0509 0.8314 0.0019 0.102 Uiso 1 1 calc R . . . .
C244 C -0.0304(3) 0.8545(6) 0.0752(7) 0.098(5) Uani 1 1 d . . . . .
H244 H -0.0443 0.8969 0.0734 0.117 Uiso 1 1 calc R . . . .
C245 C -0.0064(3) 0.8341(6) 0.1205(6) 0.096(4) Uani 1 1 d . . . . .
H245 H -0.0037 0.8624 0.1499 0.115 Uiso 1 1 calc R . . . .
C246 C 0.0142(2) 0.7711(5) 0.1236(4) 0.071(3) Uani 1 1 d . . . . .
H246 H 0.0314 0.7582 0.1550 0.085 Uiso 1 1 calc R . . . .
C311 C 0.18009(18) 0.8837(3) 0.1207(3) 0.0325(14) Uani 1 1 d . . . . .
C312 C 0.1646(2) 0.8671(4) 0.0680(3) 0.0400(17) Uani 1 1 d . . . . .
H312 H 0.1422 0.8461 0.0548 0.048 Uiso 1 1 calc R . . . .
C313 C 0.1830(2) 0.8823(5) 0.0362(3) 0.053(2) Uani 1 1 d . . . . .
H313 H 0.1727 0.8730 0.0009 0.063 Uiso 1 1 calc R . . . .
C314 C 0.2158(2) 0.9104(4) 0.0554(3) 0.0473(19) Uani 1 1 d . . . . .
H314 H 0.2279 0.9209 0.0332 0.057 Uiso 1 1 calc R . . . .
C315 C 0.2314(2) 0.9237(4) 0.1065(3) 0.0468(19) Uani 1 1 d . . . . .
H315 H 0.2542 0.9424 0.1195 0.056 Uiso 1 1 calc R . . . .
C316 C 0.21369(18) 0.9097(4) 0.1386(3) 0.0395(16) Uani 1 1 d . . . . .
H316 H 0.2248 0.9181 0.1738 0.047 Uiso 1 1 calc R . . . .
C321 C 0.11905(19) 0.9286(4) 0.1369(3) 0.0414(17) Uani 1 1 d . . . . .
C322 C 0.1228(2) 0.9926(5) 0.1139(4) 0.066(3) Uani 1 1 d . . . . .
H322 H 0.1432 1.0013 0.1069 0.079 Uiso 1 1 calc R . . . .
C323 C 0.0959(3) 1.0470(6) 0.1002(6) 0.109(5) Uani 1 1 d . . . . .
H323 H 0.0978 1.0906 0.0826 0.131 Uiso 1 1 calc R . . . .
C324 C 0.0670(3) 1.0347(6) 0.1130(7) 0.120(6) Uani 1 1 d . . . . .
H324 H 0.0500 1.0724 0.1072 0.144 Uiso 1 1 calc R . . . .
C325 C 0.0627(3) 0.9682(6) 0.1342(5) 0.085(3) Uani 1 1 d . . . . .
H325 H 0.0421 0.9582 0.1406 0.102 Uiso 1 1 calc R . . . .
C326 C 0.0888(2) 0.9166(4) 0.1461(3) 0.051(2) Uani 1 1 d . . . . .
H326 H 0.0860 0.8711 0.1611 0.061 Uiso 1 1 calc R . . . .
C331 C 0.12836(18) 0.7931(4) 0.3006(3) 0.0376(16) Uani 1 1 d . . . . .
C332 C 0.1324(2) 0.7355(4) 0.3341(3) 0.050(2) Uani 1 1 d . . . . .
H332 H 0.1525 0.7055 0.3435 0.060 Uiso 1 1 calc R . . . .
C333 C 0.1062(3) 0.7212(5) 0.3545(4) 0.061(2) Uani 1 1 d . . . . .
H333 H 0.1095 0.6830 0.3789 0.073 Uiso 1 1 calc R . . . .
C334 C 0.0774(2) 0.7600(6) 0.3404(4) 0.066(3) Uani 1 1 d . . . . .
H334 H 0.0600 0.7493 0.3541 0.079 Uiso 1 1 calc R . . . .
C335 C 0.0728(2) 0.8143(7) 0.3066(4) 0.081(3) Uani 1 1 d . . . . .
H335 H 0.0516 0.8409 0.2955 0.098 Uiso 1 1 calc R . . . .
C336 C 0.0989(2) 0.8332(5) 0.2868(4) 0.060(2) Uani 1 1 d . . . . .
H336 H 0.0957 0.8737 0.2642 0.072 Uiso 1 1 calc R . . . .
C341 C 0.19972(18) 0.8028(4) 0.3311(2) 0.0334(15) Uani 1 1 d . . . . .
C342 C 0.22599(19) 0.7489(4) 0.3405(3) 0.0411(17) Uani 1 1 d . . . . .
H342 H 0.2242 0.7122 0.3156 0.049 Uiso 1 1 calc R . . . .
C343 C 0.2541(2) 0.7484(5) 0.3851(3) 0.051(2) Uani 1 1 d . . . . .
H343 H 0.2718 0.7126 0.3901 0.062 Uiso 1 1 calc R . . . .
C344 C 0.2566(2) 0.7990(5) 0.4218(3) 0.052(2) Uani 1 1 d . . . . .
H344 H 0.2756 0.7971 0.4528 0.062 Uiso 1 1 calc R . . . .
C345 C 0.2316(2) 0.8534(5) 0.4147(3) 0.052(2) Uani 1 1 d . . . . .
H345 H 0.2339 0.8896 0.4401 0.063 Uiso 1 1 calc R . . . .
C346 C 0.2033(2) 0.8541(4) 0.3701(3) 0.0427(17) Uani 1 1 d . . . . .
H346 H 0.1859 0.8903 0.3657 0.051 Uiso 1 1 calc R . . . .
O31S O -0.0174(7) 1.1208(15) 0.0648(12) 0.227(14) Uiso 0.5 1 d D . P . .
C34S C -0.0671(6) 1.0535(18) 0.0284(9) 0.136(11) Uiso 0.5 1 d D . P . .
H34A H -0.0765 1.0059 0.0119 0.163 Uiso 0.5 1 calc R . P . .
H34B H -0.0823 1.0944 0.0103 0.163 Uiso 0.5 1 calc R . P . .
C32S C -0.0274(8) 1.091(2) 0.1086(9) 0.21(2) Uiso 0.5 1 d D . P . .
H32C H -0.0100 1.0550 0.1290 0.255 Uiso 0.5 1 calc R . P . .
H32D H -0.0291 1.1319 0.1309 0.255 Uiso 0.5 1 calc R . P . .
C33S C -0.0626(7) 1.0528(18) 0.0841(10) 0.134(11) Uiso 0.5 1 d D . P . .
H33A H -0.0622 1.0016 0.0968 0.161 Uiso 0.5 1 calc R . P . .
H33B H -0.0811 1.0810 0.0904 0.161 Uiso 0.5 1 calc R . P . .
C0AA C -0.0332(7) 1.0645(17) 0.0303(11) 0.141(12) Uiso 0.5 1 d D . P . .
H0AA H -0.0334 1.0780 -0.0037 0.170 Uiso 0.5 1 calc R . P . .
H0AB H -0.0200 1.0179 0.0408 0.170 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.7965(7) . ?
Mo1 Mo3 2.8132(7) . ?
Mo1 Br1 2.6266(8) . ?
Mo1 S1 2.4041(16) . ?
Mo1 S3 2.4052(16) . ?
Mo1 S4 2.3568(15) . ?
Mo1 P11 2.6274(16) . ?
Mo1 P12 2.6309(17) . ?
Mo2 Mo3 2.7756(7) . ?
Mo2 Br2 2.6233(9) . ?
Mo2 S1 2.3759(16) . ?
Mo2 S2 2.3972(16) . ?
Mo2 S4 2.3515(15) . ?
Mo2 P21 2.6333(17) . ?
Mo2 P22 2.6085(17) . ?
Mo3 Br3 2.6407(8) . ?
Mo3 S2 2.3922(16) . ?
Mo3 S3 2.3962(16) . ?
Mo3 S4 2.3549(15) . ?
Mo3 P31 2.6053(17) . ?
Mo3 P32 2.6154(17) . ?
Br4 Ga1 2.3488(10) . ?
Ga1 S1 2.3443(17) . ?
Ga1 S2 2.3098(18) . ?
Ga1 S3 2.3522(17) . ?
P11 C11 1.852(6) . ?
P11 C111 1.845(6) . ?
P11 C121 1.844(7) . ?
P12 C12 1.851(6) . ?
P12 C131 1.843(7) . ?
P12 C141 1.825(7) . ?
P21 C21 1.849(7) . ?
P21 C211 1.820(7) . ?
P21 C221 1.833(7) . ?
P22 C22 1.835(7) . ?
P22 C231 1.828(8) . ?
P22 C241 1.815(7) . ?
P31 C31 1.857(7) . ?
P31 C311 1.812(6) . ?
P31 C321 1.836(8) . ?
P32 C32 1.841(7) . ?
P32 C331 1.827(7) . ?
P32 C341 1.819(7) . ?
O11S C11S 1.399(12) . ?
O11S C14S 1.480(17) . ?
O21S C21S 1.450(14) . ?
O21S C24S 1.353(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(9) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C11S C12S 1.38(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C12S C13S 1.52(2) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C13S C14S 1.42(2) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(9) . ?
C21S H21C 0.9900 . ?
C21S H21D 0.9900 . ?
C21S C22S 1.363(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22S H22C 0.9900 . ?
C22S H22D 0.9900 . ?
C22S C23S 1.473(14) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.435(13) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C111 C112 1.385(9) . ?
C111 C116 1.366(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.402(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.379(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.356(12) . ?
C115 H115 0.9500 . ?
C115 C116 1.396(10) . ?
C116 H116 0.9500 . ?
C121 C122 1.397(9) . ?
C121 C126 1.389(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.357(11) . ?
C124 H124 0.9500 . ?
C124 C125 1.388(12) . ?
C125 H125 0.9500 . ?
C125 C126 1.377(11) . ?
C126 H126 0.9500 . ?
C131 C132 1.357(10) . ?
C131 C136 1.396(10) . ?
C132 H132 0.9500 . ?
C132 C133 1.424(11) . ?
C133 H133 0.9500 . ?
C133 C134 1.324(12) . ?
C134 H134 0.9500 . ?
C134 C135 1.391(12) . ?
C135 H135 0.9500 . ?
C135 C136 1.391(10) . ?
C136 H136 0.9500 . ?
C141 C142 1.374(11) . ?
C141 C146 1.420(12) . ?
C142 H142 0.9500 . ?
C142 C143 1.426(15) . ?
C143 H143 0.9500 . ?
C143 C144 1.38(2) . ?
C144 H144 0.9500 . ?
C144 C145 1.36(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.373(13) . ?
C146 H146 0.9500 . ?
C211 C212 1.404(10) . ?
C211 C216 1.385(10) . ?
C212 H212 0.9500 . ?
C212 C213 1.407(10) . ?
C213 H213 0.9500 . ?
C213 C214 1.359(12) . ?
C214 H214 0.9500 . ?
C214 C215 1.331(13) . ?
C215 H215 0.9500 . ?
C215 C216 1.420(11) . ?
C216 H216 0.9500 . ?
C221 C222 1.405(9) . ?
C221 C226 1.395(10) . ?
C222 H222 0.9500 . ?
C222 C223 1.371(11) . ?
C223 H223 0.9500 . ?
C223 C224 1.357(11) . ?
C224 H224 0.9500 . ?
C224 C225 1.375(10) . ?
C225 H225 0.9500 . ?
C225 C226 1.378(10) . ?
C226 H226 0.9500 . ?
C231 C232 1.378(12) . ?
C231 C236 1.399(11) . ?
C232 H232 0.9500 . ?
C232 C233 1.405(12) . ?
C233 H233 0.9500 . ?
C233 C234 1.378(16) . ?
C234 H234 0.9500 . ?
C234 C235 1.293(17) . ?
C235 H235 0.9500 . ?
C235 C236 1.388(14) . ?
C236 H236 0.9500 . ?
C241 C242 1.418(13) . ?
C241 C246 1.394(12) . ?
C242 H242 0.9500 . ?
C242 C243 1.433(13) . ?
C243 H243 0.9500 . ?
C243 C244 1.344(18) . ?
C244 H244 0.9500 . ?
C244 C245 1.364(19) . ?
C245 H245 0.9500 . ?
C245 C246 1.408(14) . ?
C246 H246 0.9500 . ?
C311 C312 1.428(9) . ?
C311 C316 1.386(9) . ?
C312 H312 0.9500 . ?
C312 C313 1.398(10) . ?
C313 H313 0.9500 . ?
C313 C314 1.370(12) . ?
C314 H314 0.9500 . ?
C314 C315 1.379(11) . ?
C315 H315 0.9500 . ?
C315 C316 1.377(10) . ?
C316 H316 0.9500 . ?
C321 C322 1.361(11) . ?
C321 C326 1.388(10) . ?
C322 H322 0.9500 . ?
C322 C323 1.431(13) . ?
C323 H323 0.9500 . ?
C323 C324 1.391(16) . ?
C324 H324 0.9500 . ?
C324 C325 1.382(15) . ?
C325 H325 0.9500 . ?
C325 C326 1.378(11) . ?
C326 H326 0.9500 . ?
C331 C332 1.377(10) . ?
C331 C336 1.354(11) . ?
C332 H332 0.9500 . ?
C332 C333 1.426(11) . ?
C333 H333 0.9500 . ?
C333 C334 1.320(13) . ?
C334 H334 0.9500 . ?
C334 C335 1.334(14) . ?
C335 H335 0.9500 . ?
C335 C336 1.428(12) . ?
C336 H336 0.9500 . ?
C341 C342 1.415(10) . ?
C341 C346 1.405(9) . ?
C342 H342 0.9500 . ?
C342 C343 1.381(10) . ?
C343 H343 0.9500 . ?
C343 C344 1.359(11) . ?
C344 H344 0.9500 . ?
C344 C345 1.390(12) . ?
C345 H345 0.9500 . ?
C345 C346 1.384(11) . ?
C346 H346 0.9500 . ?
O31S C32S 1.539(3) . ?
O31S C0AA 1.400(10) . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
C34S C33S 1.519(10) . ?
C34S C0AA 1.399(10) . ?
C32S H32C 0.9900 . ?
C32S H32D 0.9900 . ?
C32S C33S 1.538(3) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?

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
Mo2 Mo1 Mo3 59.311(18) . . ?
Br1 Mo1 Mo2 97.33(2) . . ?
Br1 Mo1 Mo3 139.23(3) . . ?
Br1 Mo1 P11 75.39(4) . . ?
Br1 Mo1 P12 77.71(4) . . ?
S1 Mo1 Mo2 53.73(4) . . ?
S1 Mo1 Mo3 95.74(4) . . ?
S1 Mo1 Br1 94.57(4) . . ?
S1 Mo1 S3 87.55(5) . . ?
S1 Mo1 P11 160.00(6) . . ?
S1 Mo1 P12 83.59(5) . . ?
S3 Mo1 Mo2 95.13(4) . . ?
S3 Mo1 Mo3 53.98(4) . . ?
S3 Mo1 Br1 165.94(5) . . ?
S3 Mo1 P11 98.20(5) . . ?
S3 Mo1 P12 88.74(5) . . ?
S4 Mo1 Mo2 53.47(4) . . ?
S4 Mo1 Mo3 53.31(4) . . ?
S4 Mo1 Br1 85.95(4) . . ?
S4 Mo1 S1 106.58(5) . . ?
S4 Mo1 S3 106.80(5) . . ?
S4 Mo1 P11 90.17(5) . . ?
S4 Mo1 P12 161.49(5) . . ?
P11 Mo1 Mo2 143.57(4) . . ?
P11 Mo1 Mo3 103.15(4) . . ?
P11 Mo1 P12 77.43(5) . . ?
P12 Mo1 Mo2 136.79(4) . . ?
P12 Mo1 Mo3 142.65(4) . . ?
Mo3 Mo2 Mo1 60.644(18) . . ?
Br2 Mo2 Mo1 141.92(3) . . ?
Br2 Mo2 Mo3 97.35(3) . . ?
Br2 Mo2 P21 75.28(4) . . ?
S1 Mo2 Mo1 54.66(4) . . ?
S1 Mo2 Mo3 97.40(4) . . ?
S1 Mo2 Br2 162.72(5) . . ?
S1 Mo2 S2 89.32(6) . . ?
S1 Mo2 P21 98.19(6) . . ?
S1 Mo2 P22 83.09(6) . . ?
S2 Mo2 Mo1 97.56(4) . . ?
S2 Mo2 Mo3 54.50(4) . . ?
S2 Mo2 Br2 91.95(5) . . ?
S2 Mo2 P21 159.37(6) . . ?
S2 Mo2 P22 84.05(6) . . ?
S4 Mo2 Mo1 53.65(4) . . ?
S4 Mo2 Mo3 53.92(4) . . ?
S4 Mo2 Br2 88.33(4) . . ?
S4 Mo2 S1 107.68(5) . . ?
S4 Mo2 S2 107.77(5) . . ?
S4 Mo2 P21 88.31(5) . . ?
S4 Mo2 P22 163.70(6) . . ?
P21 Mo2 Mo1 102.46(4) . . ?
P21 Mo2 Mo3 142.01(4) . . ?
P22 Mo2 Mo1 137.60(5) . . ?
P22 Mo2 Mo3 138.47(4) . . ?
P22 Mo2 Br2 79.91(5) . . ?
P22 Mo2 P21 77.86(5) . . ?
Mo2 Mo3 Mo1 60.045(18) . . ?
Br3 Mo3 Mo1 94.74(2) . . ?
Br3 Mo3 Mo2 140.64(3) . . ?
S2 Mo3 Mo1 97.23(4) . . ?
S2 Mo3 Mo2 54.67(4) . . ?
S2 Mo3 Br3 164.59(5) . . ?
S2 Mo3 S3 88.03(6) . . ?
S2 Mo3 P31 99.72(6) . . ?
S2 Mo3 P32 82.34(5) . . ?
S3 Mo3 Mo1 54.28(4) . . ?
S3 Mo3 Mo2 95.88(4) . . ?
S3 Mo3 Br3 91.13(4) . . ?
S3 Mo3 P31 160.77(6) . . ?
S3 Mo3 P32 86.24(5) . . ?
S4 Mo3 Mo1 53.37(4) . . ?
S4 Mo3 Mo2 53.80(4) . . ?
S4 Mo3 Br3 87.12(4) . . ?
S4 Mo3 S2 107.82(5) . . ?
S4 Mo3 S3 107.15(5) . . ?
S4 Mo3 P31 87.33(5) . . ?
S4 Mo3 P32 163.10(6) . . ?
P31 Mo3 Mo1 140.42(4) . . ?
P31 Mo3 Mo2 102.98(4) . . ?
P31 Mo3 Br3 76.72(4) . . ?
P31 Mo3 P32 77.48(5) . . ?
P32 Mo3 Mo1 140.44(4) . . ?
P32 Mo3 Mo2 136.74(4) . . ?
P32 Mo3 Br3 82.25(4) . . ?
Br4 Ga1 S3 123.61(5) . . ?
S1 Ga1 Br4 121.04(5) . . ?
S1 Ga1 S3 90.22(6) . . ?
S2 Ga1 Br4 128.39(5) . . ?
S2 Ga1 S1 92.25(6) . . ?
S2 Ga1 S3 91.07(6) . . ?
Mo2 S1 Mo1 71.61(5) . . ?
Ga1 S1 Mo1 90.32(6) . . ?
Ga1 S1 Mo2 88.34(6) . . ?
Mo3 S2 Mo2 70.83(4) . . ?
Ga1 S2 Mo2 88.64(6) . . ?
Ga1 S2 Mo3 90.10(6) . . ?
Mo3 S3 Mo1 71.73(5) . . ?
Ga1 S3 Mo1 90.11(6) . . ?
Ga1 S3 Mo3 89.00(6) . . ?
Mo2 S4 Mo1 72.88(4) . . ?
Mo2 S4 Mo3 72.28(4) . . ?
Mo3 S4 Mo1 73.32(4) . . ?
C11 P11 Mo1 106.8(2) . . ?
C111 P11 Mo1 121.0(2) . . ?
C111 P11 C11 101.0(3) . . ?
C121 P11 Mo1 121.2(2) . . ?
C121 P11 C11 98.8(3) . . ?
C121 P11 C111 104.0(3) . . ?
C12 P12 Mo1 109.1(2) . . ?
C131 P12 Mo1 126.7(2) . . ?
C131 P12 C12 99.0(3) . . ?
C141 P12 Mo1 115.9(2) . . ?
C141 P12 C12 105.7(3) . . ?
C141 P12 C131 97.6(3) . . ?
C21 P21 Mo2 105.1(2) . . ?
C211 P21 Mo2 116.0(2) . . ?
C211 P21 C21 105.4(3) . . ?
C211 P21 C221 103.0(3) . . ?
C221 P21 Mo2 127.2(2) . . ?
C221 P21 C21 96.7(3) . . ?
C22 P22 Mo2 107.7(2) . . ?
C231 P22 Mo2 119.3(2) . . ?
C231 P22 C22 101.7(3) . . ?
C241 P22 Mo2 117.5(2) . . ?
C241 P22 C22 105.0(4) . . ?
C241 P22 C231 103.8(4) . . ?
C31 P31 Mo3 104.9(2) . . ?
C311 P31 Mo3 116.7(2) . . ?
C311 P31 C31 104.9(3) . . ?
C311 P31 C321 102.6(3) . . ?
C321 P31 Mo3 127.9(2) . . ?
C321 P31 C31 95.8(3) . . ?
C32 P32 Mo3 107.8(2) . . ?
C331 P32 Mo3 117.1(2) . . ?
C331 P32 C32 104.3(3) . . ?
C341 P32 Mo3 124.2(2) . . ?
C341 P32 C32 101.4(3) . . ?
C341 P32 C331 99.4(3) . . ?
C11S O11S C14S 103.2(11) . . ?
C24S O21S C21S 106.4(13) . . ?
P11 C11 H11A 109.3 . . ?
P11 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 P11 111.7(4) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O11S C11S H11C 109.5 . . ?
O11S C11S H11D 109.5 . . ?
H11C C11S H11D 108.1 . . ?
C12S C11S O11S 110.7(13) . . ?
C12S C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
P12 C12 H12A 108.4 . . ?
P12 C12 H12B 108.4 . . ?
C11 C12 P12 115.5(5) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C11S C12S H12C 110.4 . . ?
C11S C12S H12D 110.4 . . ?
C11S C12S C13S 106.9(12) . . ?
H12C C12S H12D 108.6 . . ?
C13S C12S H12C 110.4 . . ?
C13S C12S H12D 110.4 . . ?
C12S C13S H13A 111.0 . . ?
C12S C13S H13B 111.0 . . ?
H13A C13S H13B 109.0 . . ?
C14S C13S C12S 103.8(13) . . ?
C14S C13S H13A 111.0 . . ?
C14S C13S H13B 111.0 . . ?
O11S C14S H14A 110.0 . . ?
O11S C14S H14B 110.0 . . ?
C13S C14S O11S 108.4(11) . . ?
C13S C14S H14A 110.0 . . ?
C13S C14S H14B 110.0 . . ?
H14A C14S H14B 108.4 . . ?
P21 C21 H21A 109.9 . . ?
P21 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 P21 108.8(5) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O21S C21S H21C 111.5 . . ?
O21S C21S H21D 111.5 . . ?
H21C C21S H21D 109.3 . . ?
C22S C21S O21S 101.3(13) . . ?
C22S C21S H21C 111.5 . . ?
C22S C21S H21D 111.5 . . ?
P22 C22 H22A 109.4 . . ?
P22 C22 H22B 109.4 . . ?
C21 C22 P22 111.2(4) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C21S C22S H22C 110.1 . . ?
C21S C22S H22D 110.1 . . ?
C21S C22S C23S 108.1(14) . . ?
H22C C22S H22D 108.4 . . ?
C23S C22S H22C 110.1 . . ?
C23S C22S H22D 110.1 . . ?
C22S C23S H23A 111.0 . . ?
C22S C23S H23B 111.0 . . ?
H23A C23S H23B 109.0 . . ?
C24S C23S C22S 103.7(11) . . ?
C24S C23S H23A 111.0 . . ?
C24S C23S H23B 111.0 . . ?
O21S C24S C23S 104.7(11) . . ?
O21S C24S H24A 110.8 . . ?
O21S C24S H24B 110.8 . . ?
C23S C24S H24A 110.8 . . ?
C23S C24S H24B 110.8 . . ?
H24A C24S H24B 108.9 . . ?
P31 C31 H31A 110.2 . . ?
P31 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 P31 107.7(4) . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
P32 C32 H32A 109.5 . . ?
P32 C32 H32B 109.5 . . ?
C31 C32 P32 110.6(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C112 C111 P11 119.3(5) . . ?
C116 C111 P11 121.7(5) . . ?
C116 C111 C112 119.0(6) . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.4(6) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0(7) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 119.6 . . ?
C115 C114 C113 120.8(7) . . ?
C115 C114 H114 119.6 . . ?
C114 C115 H115 120.6 . . ?
C114 C115 C116 118.9(7) . . ?
C116 C115 H115 120.6 . . ?
C111 C116 C115 121.9(8) . . ?
C111 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C122 C121 P11 118.5(5) . . ?
C126 C121 P11 123.3(5) . . ?
C126 C121 C122 118.3(6) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.5(7) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.3(7) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.4(7) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 120.2 . . ?
C126 C125 C124 119.6(7) . . ?
C126 C125 H125 120.2 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.9(7) . . ?
C125 C126 H126 119.6 . . ?
C132 C131 P12 123.8(6) . . ?
C132 C131 C136 118.0(7) . . ?
C136 C131 P12 118.1(5) . . ?
C131 C132 H132 119.1 . . ?
C131 C132 C133 121.8(8) . . ?
C133 C132 H132 119.1 . . ?
C132 C133 H133 120.3 . . ?
C134 C133 C132 119.5(8) . . ?
C134 C133 H133 120.3 . . ?
C133 C134 H134 119.8 . . ?
C133 C134 C135 120.5(8) . . ?
C135 C134 H134 119.8 . . ?
C134 C135 H135 119.9 . . ?
C136 C135 C134 120.2(8) . . ?
C136 C135 H135 119.9 . . ?
C131 C136 H136 120.0 . . ?
C135 C136 C131 120.1(7) . . ?
C135 C136 H136 120.0 . . ?
C142 C141 P12 119.4(7) . . ?
C142 C141 C146 119.5(8) . . ?
C146 C141 P12 121.1(7) . . ?
C141 C142 H142 120.0 . . ?
C141 C142 C143 119.9(11) . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.3 . . ?
C144 C143 C142 119.3(12) . . ?
C144 C143 H143 120.3 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.1(10) . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 119.0 . . ?
C144 C145 C146 122.1(13) . . ?
C146 C145 H145 119.0 . . ?
C141 C146 H146 120.4 . . ?
C145 C146 C141 119.2(11) . . ?
C145 C146 H146 120.4 . . ?
C212 C211 P21 117.9(5) . . ?
C216 C211 P21 123.6(6) . . ?
C216 C211 C212 118.5(7) . . ?
C211 C212 H212 120.4 . . ?
C211 C212 C213 119.2(7) . . ?
C213 C212 H212 120.4 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.5(8) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 119.2 . . ?
C215 C214 C213 121.6(8) . . ?
C215 C214 H214 119.2 . . ?
C214 C215 H215 120.1 . . ?
C214 C215 C216 119.8(8) . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 120.4(8) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C222 C221 P21 121.3(6) . . ?
C226 C221 P21 121.1(5) . . ?
C226 C221 C222 117.5(6) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.8(7) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 119.9 . . ?
C224 C223 C222 120.2(7) . . ?
C224 C223 H223 119.9 . . ?
C223 C224 H224 119.6 . . ?
C223 C224 C225 120.9(7) . . ?
C225 C224 H224 119.6 . . ?
C224 C225 H225 120.2 . . ?
C224 C225 C226 119.7(7) . . ?
C226 C225 H225 120.2 . . ?
C221 C226 H226 119.6 . . ?
C225 C226 C221 120.9(6) . . ?
C225 C226 H226 119.6 . . ?
C232 C231 P22 121.2(6) . . ?
C232 C231 C236 116.5(8) . . ?
C236 C231 P22 122.3(8) . . ?
C231 C232 H232 119.3 . . ?
C231 C232 C233 121.3(10) . . ?
C233 C232 H232 119.3 . . ?
C232 C233 H233 120.8 . . ?
C234 C233 C232 118.5(12) . . ?
C234 C233 H233 120.8 . . ?
C233 C234 H234 119.2 . . ?
C235 C234 C233 121.5(10) . . ?
C235 C234 H234 119.2 . . ?
C234 C235 H235 119.4 . . ?
C234 C235 C236 121.3(12) . . ?
C236 C235 H235 119.4 . . ?
C231 C236 H236 119.6 . . ?
C235 C236 C231 120.9(11) . . ?
C235 C236 H236 119.6 . . ?
C242 C241 P22 120.9(6) . . ?
C246 C241 P22 119.7(7) . . ?
C246 C241 C242 119.4(8) . . ?
C241 C242 H242 121.4 . . ?
C241 C242 C243 117.1(10) . . ?
C243 C242 H242 121.4 . . ?
C242 C243 H243 118.9 . . ?
C244 C243 C242 122.2(12) . . ?
C244 C243 H243 118.9 . . ?
C243 C244 H244 119.7 . . ?
C243 C244 C245 120.6(10) . . ?
C245 C244 H244 119.7 . . ?
C244 C245 H245 119.9 . . ?
C244 C245 C246 120.2(11) . . ?
C246 C245 H245 119.9 . . ?
C241 C246 C245 120.4(11) . . ?
C241 C246 H246 119.8 . . ?
C245 C246 H246 119.8 . . ?
C312 C311 P31 118.8(5) . . ?
C316 C311 P31 122.9(5) . . ?
C316 C311 C312 118.3(6) . . ?
C311 C312 H312 120.5 . . ?
C313 C312 C311 119.0(7) . . ?
C313 C312 H312 120.5 . . ?
C312 C313 H313 119.7 . . ?
C314 C313 C312 120.6(7) . . ?
C314 C313 H313 119.7 . . ?
C313 C314 H314 119.6 . . ?
C313 C314 C315 120.7(7) . . ?
C315 C314 H314 119.6 . . ?
C314 C315 H315 120.1 . . ?
C316 C315 C314 119.8(7) . . ?
C316 C315 H315 120.1 . . ?
C311 C316 H316 119.2 . . ?
C315 C316 C311 121.5(7) . . ?
C315 C316 H316 119.2 . . ?
C322 C321 P31 119.4(6) . . ?
C322 C321 C326 119.1(7) . . ?
C326 C321 P31 121.2(6) . . ?
C321 C322 H322 119.9 . . ?
C321 C322 C323 120.2(9) . . ?
C323 C322 H322 119.9 . . ?
C322 C323 H323 120.6 . . ?
C324 C323 C322 118.8(10) . . ?
C324 C323 H323 120.6 . . ?
C323 C324 H324 119.7 . . ?
C325 C324 C323 120.5(10) . . ?
C325 C324 H324 119.7 . . ?
C324 C325 H325 120.6 . . ?
C326 C325 C324 118.9(10) . . ?
C326 C325 H325 120.6 . . ?
C321 C326 H326 118.8 . . ?
C325 C326 C321 122.3(8) . . ?
C325 C326 H326 118.8 . . ?
C332 C331 P32 117.0(6) . . ?
C336 C331 P32 124.2(6) . . ?
C336 C331 C332 118.6(7) . . ?
C331 C332 H332 120.3 . . ?
C331 C332 C333 119.4(8) . . ?
C333 C332 H332 120.3 . . ?
C332 C333 H333 119.3 . . ?
C334 C333 C332 121.5(9) . . ?
C334 C333 H333 119.3 . . ?
C333 C334 H334 120.3 . . ?
C333 C334 C335 119.4(8) . . ?
C335 C334 H334 120.3 . . ?
C334 C335 H335 119.3 . . ?
C334 C335 C336 121.4(9) . . ?
C336 C335 H335 119.3 . . ?
C331 C336 C335 119.7(9) . . ?
C331 C336 H336 120.2 . . ?
C335 C336 H336 120.2 . . ?
C342 C341 P32 123.1(5) . . ?
C346 C341 P32 120.4(5) . . ?
C346 C341 C342 116.4(7) . . ?
C341 C342 H342 119.3 . . ?
C343 C342 C341 121.4(7) . . ?
C343 C342 H342 119.3 . . ?
C342 C343 H343 119.9 . . ?
C344 C343 C342 120.1(8) . . ?
C344 C343 H343 119.9 . . ?
C343 C344 H344 119.5 . . ?
C343 C344 C345 120.9(7) . . ?
C345 C344 H344 119.5 . . ?
C344 C345 H345 120.4 . . ?
C346 C345 C344 119.1(7) . . ?
C346 C345 H345 120.4 . . ?
C341 C346 H346 119.1 . . ?
C345 C346 C341 121.9(7) . . ?
C345 C346 H346 119.1 . . ?
C0AA O31S C32S 96.3(16) . . ?
H34A C34S H34B 109.2 . . ?
C33S C34S H34A 111.4 . . ?
C33S C34S H34B 111.4 . . ?
C0AA C34S H34A 111.4 . . ?
C0AA C34S H34B 111.4 . . ?
C0AA C34S C33S 102.0(16) . . ?
O31S C32S H32C 110.5 . . ?
O31S C32S H32D 110.5 . . ?
H32C C32S H32D 108.7 . . ?
C33S C32S O31S 106.2(15) . . ?
C33S C32S H32C 110.5 . . ?
C33S C32S H32D 110.5 . . ?
C34S C33S C32S 102.2(14) . . ?
C34S C33S H33A 111.3 . . ?
C34S C33S H33B 111.3 . . ?
C32S C33S H33A 111.3 . . ?
C32S C33S H33B 111.3 . . ?
H33A C33S H33B 109.2 . . ?
O31S C0AA H0AA 109.6 . . ?
O31S C0AA H0AB 109.6 . . ?
C34S C0AA O31S 110.4(19) . . ?
C34S C0AA H0AA 109.6 . . ?
C34S C0AA H0AB 109.6 . . ?
H0AA C0AA H0AB 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version =  90617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.039 0.198 0.076 7 1 ' '
2 0.539 0.698 0.076 7 1 ' '
3 0.000 0.165 0.251 691 161 ' '
4 0.500 0.665 0.251 691 161 ' '
5 0.000 0.724 0.250 37 6 ' '
6 0.500 0.224 0.250 37 6 ' '
7 0.457 0.689 0.429 5 0 ' '
8 0.957 0.189 0.429 5 0 ' '
9 0.039 0.802 0.576 7 1 ' '
10 0.539 0.302 0.576 7 1 ' '
11 0.000 0.835 0.751 691 161 ' '
12 0.500 0.335 0.751 691 161 ' '
13 0.000 0.276 0.750 38 6 ' '
14 0.500 0.776 0.750 38 6 ' '
15 0.457 0.311 0.929 5 0 ' '
16 0.957 0.811 0.929 5 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;                          
Some of the solvent tetrahydrofuran or diethyl ether molecules appeared to be highly disordered
and it was difficult to model their positions reliably. Therefore, the structure 
was treated via PLATON/SQUEEZE (A.L. Spek (2009) Acta Cryst. D65, 148-155) 
procedure to remove the contribution of the electron density in the solvent 
regions from the intensity data. The total potential solvent accessible void 
volume was estimated to be ca. 2760 Ang**3 and the electron count per unit cell 
was 644, which were assigned to 16 THF/Et2O molecules per unit cell and 2 THF/Et2O
molecules per formula unit.
;

_chemical_properties_physical    ', Air-sensitive'
