# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bs16040
_database_code_depnum_ccdc_archive 'CCDC 1533536'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        C48H40P2Mo3S7Br6
_chemical_formula_moiety         'Br6 Mo3 S7, 2(C24 H20 P)'
_chemical_formula_sum            'C48 H40 Br6 Mo3 P2 S7'
_chemical_formula_weight         1670.44
_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'
Mo Mo -1.6832 0.6857 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9676(3)
_cell_length_b                   25.7114(6)
_cell_length_c                   27.2220(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12575.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18089
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7720
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method Acetonitrile/acetone
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  39.00   1.00  103.26    --   11.14 -77.00-150.00  103
  2  ω     -1.00  24.00   1.00  103.26    --   11.14 -38.00  30.00   25
  3  ω    -21.00  19.00   1.00  103.26    --   11.14 -19.00-120.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171884000
_diffrn_orient_matrix_UB_12      -0.0024928000
_diffrn_orient_matrix_UB_13      -0.0233484000
_diffrn_orient_matrix_UB_21      0.0283911000
_diffrn_orient_matrix_UB_22      0.0155573000
_diffrn_orient_matrix_UB_23      -0.0105777000
_diffrn_orient_matrix_UB_31      0.0213932000
_diffrn_orient_matrix_UB_32      -0.0226324000
_diffrn_orient_matrix_UB_33      -0.0046971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11215
_reflns_number_total             15343
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         15343
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+12.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          'solid block crystals'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C40-C33 = C8-C2 = C2-C11 = C3-C10 = C3-C18 = C5-C12 = C5-C16 = C9-C7 = C7-C31
 = C8-C14 = C13-C11 = C21-C10 = C23-C18 = C17-C12 = C40-C16 = C9-C30 = C32-C31 =
  C15-C14 = C15-C13 = C22-C21 = C23-C22 = C33-C17 = C34-C30 = C34-C32 = C27-C1 =
  C28-C1 = C4-C36 = C44-C4 = C6-C20 = C6-C25 = C42-C19 = C43-C19 = C35-C27 =
 C41-C28 = C36-C24 = C45-C44 = C38-C20 = C37-C25 = C48-C42 = C46-C43 = C35-C29 =
  C41-C29 = C26-C24 = C45-C26 = C39-C38 = C39-C37 = C48-C47 = C47-C46
 1.35 with sigma of 0.02
 C17-C12 = C8-C2 = C2-C11 = C3-C10 = C3-C18 = C5-C12 = C5-C16 = C9-C7 = C7-C31
 = C8-C14 = C13-C11 = C21-C10 = C23-C18 = C40-C16 = C9-C30 = C32-C31 = C15-C14 =
  C15-C13 = C22-C21 = C23-C22 = C33-C17 = C40-C33 = C34-C30 = C34-C32 = C27-C1 =
  C28-C1 = C4-C36 = C44-C4 = C6-C20 = C6-C25 = C42-C19 = C43-C19 = C35-C27 =
 C41-C28 = C36-C24 = C45-C44 = C38-C20 = C37-C25 = C48-C42 = C46-C43 = C35-C29 =
  C41-C29 = C26-C24 = C45-C26 = C39-C38 = C39-C37 = C48-C47 = C47-C46
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C2, C3, C5, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C21, C22,
  C23, C30, C31, C32, C33, C34, C40, C1, C4, C6, C19, C20, C24, C25, C26, C27,
 C28, C29, C35, C36, C37, C38, C39, C41, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H21, H22, H23, H30, H31,
 H32, H33, H34, H40, H20, H24, H25, H26, H28, H29, H35, H36, H37, H38, H39, H41,
  H42, H43, H44, H45, H46, H47, H48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S16, P1, P2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H21, H22, H23, H30, H31,
 H32, H33, H34, H40, H20, H24, H25, H26, H27, H28, H29, H35, H36, H37, H38, H39,
  H41, H42, H43, H44, H45, H46, H47, H48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C21 \\sim C22
\\sim C23 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C40 \\sim C1
\\sim C4 \\sim C6 \\sim C19 \\sim C20 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
H8 \\sim H9 \\sim H10 \\sim H11 \\sim H12 \\sim H13 \\sim H14 \\sim H15 \\sim
H16 \\sim H17 \\sim H18 \\sim H21 \\sim H22 \\sim H23 \\sim H30 \\sim H31 \\sim
H32 \\sim H33 \\sim H34 \\sim H40 \\sim H20 \\sim H24 \\sim H25 \\sim H26 \\sim
H28 \\sim H29 \\sim H35 \\sim H36 \\sim H37 \\sim H38 \\sim H39 \\sim H41 \\sim
H42 \\sim H43 \\sim H44 \\sim H45 \\sim H46 \\sim H47 \\sim H48: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
S16 \\sim P1 \\sim P2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
H8 \\sim H9 \\sim H10 \\sim H11 \\sim H12 \\sim H13 \\sim H14 \\sim H15 \\sim
H16 \\sim H17 \\sim H18 \\sim H21 \\sim H22 \\sim H23 \\sim H30 \\sim H31 \\sim
H32 \\sim H33 \\sim H34 \\sim H40 \\sim H20 \\sim H24 \\sim H25 \\sim H26 \\sim
H27 \\sim H28 \\sim H29 \\sim H35 \\sim H36 \\sim H37 \\sim H38 \\sim H39 \\sim
H41 \\sim H42 \\sim H43 \\sim H44 \\sim H45 \\sim H46 \\sim H47 \\sim H48:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C40(H40), C20(H20), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.40202(2) 0.09268(2) 0.11149(2) 0.03143(10) Uani 1 1 d . . . . .
Mo2 Mo 0.53051(2) 0.09125(2) 0.05656(2) 0.03292(10) Uani 1 1 d . . . . .
Mo3 Mo 0.41090(2) 0.14950(2) 0.02581(2) 0.03709(11) Uani 1 1 d . . . . .
Br4 Br 0.39947(3) 0.13450(2) 0.19826(2) 0.04386(13) Uani 1 1 d . . . . .
Br5 Br 0.62522(2) 0.02022(2) 0.02020(2) 0.04365(13) Uani 1 1 d . . . . .
Br6 Br 0.65421(2) 0.13249(2) 0.08544(2) 0.04843(15) Uani 1 1 d . . . . .
Br7 Br 0.33443(3) 0.16023(3) -0.05730(2) 0.05948(17) Uani 1 1 d . . . . .
Br8 Br 0.30802(3) 0.02707(2) 0.15310(2) 0.04969(14) Uani 1 1 d . . . . .
Br9 Br 0.40834(3) 0.25035(2) 0.02541(2) 0.05513(15) Uani 1 1 d . . . . .
S10 S 0.30025(6) 0.14984(5) 0.08073(4) 0.0395(3) Uani 1 1 d . . . . .
S11 S 0.45813(6) 0.01639(5) 0.07849(4) 0.0374(3) Uani 1 1 d . . . . .
S13 S 0.51662(6) 0.04551(5) 0.13629(4) 0.0390(3) Uani 1 1 d . . . . .
S14 S 0.53371(7) 0.14904(6) -0.01671(5) 0.0443(3) Uani 1 1 d . . . . .
S15 S 0.32048(6) 0.08375(5) 0.04262(4) 0.0407(3) Uani 1 1 d . . . . .
S16 S 0.48089(6) 0.16395(5) 0.09730(4) 0.0360(3) Uani 1 1 d . U . . .
S17 S 0.47078(6) 0.08369(5) -0.02145(4) 0.0412(3) Uani 1 1 d . . . . .
P1 P 0.55830(6) 0.26240(6) -0.15368(4) 0.0389(3) Uani 1 1 d . U . . .
C2 C 0.6069(2) 0.26563(19) -0.09605(16) 0.0383(10) Uani 1 1 d D U . . .
C3 C 0.6068(2) 0.2978(2) -0.20038(17) 0.0423(12) Uani 1 1 d D U . . .
C5 C 0.4680(2) 0.2906(2) -0.14638(17) 0.0416(11) Uani 1 1 d D U . . .
C7 C 0.5554(3) 0.1947(2) -0.17053(19) 0.0487(12) Uani 1 1 d D U . . .
C8 C 0.5881(3) 0.3021(2) -0.06089(18) 0.0562(14) Uani 1 1 d D U . . .
H8 H 0.5503 0.3259 -0.0669 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5032(3) 0.1625(2) -0.1490(2) 0.0561(14) Uani 1 1 d D U . . .
H9 H 0.4644 0.1768 -0.1308 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6637(3) 0.3310(2) -0.18840(19) 0.0513(13) Uani 1 1 d D U . . .
H10 H 0.6796 0.3341 -0.1560 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6643(3) 0.2309(2) -0.08712(19) 0.0471(12) Uani 1 1 d D U . . .
H11 H 0.6777 0.2066 -0.1109 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4236(3) 0.2768(3) -0.1063(2) 0.0560(15) Uani 1 1 d D U . . .
H12 H 0.4398 0.2517 -0.0841 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7017(3) 0.2325(2) -0.0425(2) 0.0544(14) Uani 1 1 d D U . . .
H13 H 0.7405 0.2094 -0.0364 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6258(4) 0.3027(3) -0.0167(2) 0.0682(17) Uani 1 1 d D U . . .
H14 H 0.6132 0.3270 0.0072 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6819(3) 0.2676(3) -0.0078(2) 0.0618(15) Uani 1 1 d D U . . .
H15 H 0.7064 0.2680 0.0223 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4434(3) 0.3265(3) -0.1795(2) 0.0670(19) Uani 1 1 d D U . . .
H16 H 0.4725 0.3357 -0.2064 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3557(3) 0.3007(3) -0.1000(2) 0.0661(17) Uani 1 1 d D U . . .
H17 H 0.3263 0.2921 -0.0730 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5835(3) 0.2933(3) -0.24923(18) 0.0636(17) Uani 1 1 d D U . . .
H18 H 0.5462 0.2698 -0.2576 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6970(3) 0.3596(3) -0.2252(2) 0.0658(17) Uani 1 1 d D U . . .
H21 H 0.7367 0.3813 -0.2176 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6726(3) 0.3564(3) -0.2722(2) 0.0668(17) Uani 1 1 d D U . . .
H22 H 0.6947 0.3769 -0.2963 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6160(3) 0.3237(3) -0.2847(2) 0.0683(18) Uani 1 1 d D U . . .
H23 H 0.5995 0.3220 -0.3170 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5083(4) 0.1092(3) -0.1542(2) 0.0684(16) Uani 1 1 d D U . . .
H30 H 0.4728 0.0876 -0.1399 0.082 Uiso 1 1 calc R U . . .
C31 C 0.6126(3) 0.1735(3) -0.1985(2) 0.0670(17) Uani 1 1 d D U . . .
H31 H 0.6467 0.1951 -0.2141 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6183(4) 0.1194(3) -0.2029(3) 0.081(2) Uani 1 1 d D U . . .
H32 H 0.6571 0.1048 -0.2208 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3313(3) 0.3368(3) -0.1329(2) 0.082(2) Uani 1 1 d D U . . .
H33 H 0.2854 0.3529 -0.1284 0.098 Uiso 1 1 calc R U . . .
C34 C 0.5665(4) 0.0880(3) -0.1808(3) 0.0772(18) Uani 1 1 d D U . . .
H34 H 0.5705 0.0521 -0.1837 0.093 Uiso 1 1 calc R U . . .
C40 C 0.3746(4) 0.3492(4) -0.1724(3) 0.099(3) Uani 1 1 d D U . . .
H40 H 0.3573 0.3734 -0.1950 0.119 Uiso 1 1 calc R U . . .
P2 P 0.42994(7) 0.11821(5) -0.34379(5) 0.0384(3) Uani 1 1 d . U . . .
C1 C 0.5190(3) 0.14647(18) -0.35743(18) 0.0407(11) Uani 1 1 d D U . . .
C4 C 0.4428(3) 0.05539(19) -0.31635(19) 0.0424(11) Uani 1 1 d D U . . .
C6 C 0.3758(3) 0.1119(2) -0.3988(2) 0.0533(14) Uani 1 1 d D U . . .
C19 C 0.3801(3) 0.1598(2) -0.3037(3) 0.0585(15) Uani 1 1 d D U . . .
C20 C 0.2992(3) 0.1035(3) -0.3946(3) 0.0697(18) Uani 1 1 d D U . . .
H20 H 0.2766 0.1032 -0.3638 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5119(4) -0.0071(2) -0.2701(2) 0.0736(19) Uani 1 1 d D U . . .
H24 H 0.5553 -0.0157 -0.2533 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4094(4) 0.1135(3) -0.4446(2) 0.0687(18) Uani 1 1 d D U . . .
H25 H 0.4605 0.1186 -0.4476 0.082 Uiso 1 1 calc R U . . .
C26 C 0.4585(4) -0.0404(3) -0.2722(3) 0.093(3) Uani 1 1 d D U . . .
H26 H 0.4648 -0.0740 -0.2602 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5292(4) 0.1968(2) -0.3617(4) 0.122(4) Uani 1 1 d D U . . .
H27 H 0.4886 0.2187 -0.3570 0.146 Uiso 1 1 calc R U . . .
C28 C 0.5771(4) 0.1144(3) -0.3782(4) 0.097(3) Uani 1 1 d D U . . .
H28 H 0.5680 0.0794 -0.3844 0.117 Uiso 1 1 calc R U . . .
C29 C 0.6563(3) 0.1893(3) -0.3792(3) 0.076(2) Uani 1 1 d D U . . .
H29 H 0.7040 0.2032 -0.3772 0.091 Uiso 1 1 calc R U . . .
C35 C 0.5978(4) 0.2190(3) -0.3729(4) 0.117(4) Uani 1 1 d D U . . .
H35 H 0.6022 0.2549 -0.3760 0.140 Uiso 1 1 calc R U . . .
C36 C 0.5063(4) 0.0412(2) -0.2922(3) 0.082(2) Uani 1 1 d D U . . .
H36 H 0.5462 0.0643 -0.2906 0.098 Uiso 1 1 calc R U . . .
C37 C 0.3647(4) 0.1073(3) -0.4862(3) 0.093(3) Uani 1 1 d D U . . .
H37 H 0.3861 0.1094 -0.5172 0.112 Uiso 1 1 calc R U . . .
C38 C 0.2578(4) 0.0959(3) -0.4364(3) 0.092(2) Uani 1 1 d D U . . .
H38 H 0.2072 0.0889 -0.4337 0.111 Uiso 1 1 calc R U . . .
C39 C 0.2898(4) 0.0983(3) -0.4820(3) 0.100(3) Uani 1 1 d D U . . .
H39 H 0.2608 0.0939 -0.5100 0.120 Uiso 1 1 calc R U . . .
C41 C 0.6459(4) 0.1352(3) -0.3891(4) 0.093(3) Uani 1 1 d D U . . .
H41 H 0.6839 0.1149 -0.4022 0.112 Uiso 1 1 calc R U . . .
C42 C 0.3788(5) 0.1525(4) -0.2551(3) 0.109(3) Uani 1 1 d D U . . .
H42 H 0.4025 0.1240 -0.2411 0.130 Uiso 1 1 calc R U . . .
C43 C 0.3509(4) 0.2049(3) -0.3232(4) 0.110(3) Uani 1 1 d D U . . .
H43 H 0.3575 0.2124 -0.3564 0.132 Uiso 1 1 calc R U . . .
C44 C 0.3863(5) 0.0214(3) -0.3151(5) 0.139(5) Uani 1 1 d D U . . .
H44 H 0.3416 0.0300 -0.3303 0.167 Uiso 1 1 calc R U . . .
C45 C 0.3931(5) -0.0255(4) -0.2921(5) 0.156(5) Uani 1 1 d D U . . .
H45 H 0.3521 -0.0475 -0.2902 0.187 Uiso 1 1 calc R U . . .
C46 C 0.3118(4) 0.2388(3) -0.2935(5) 0.124(3) Uani 1 1 d D U . . .
H46 H 0.2868 0.2672 -0.3069 0.149 Uiso 1 1 calc R U . . .
C47 C 0.3106(6) 0.2299(4) -0.2447(5) 0.148(5) Uani 1 1 d D U . . .
H47 H 0.2876 0.2537 -0.2240 0.178 Uiso 1 1 calc R U . . .
C48 C 0.3411(6) 0.1883(5) -0.2260(4) 0.144(4) Uani 1 1 d D U . . .
H48 H 0.3376 0.1825 -0.1924 0.173 Uiso 1 1 calc R U . . .


_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 2.7508(5) . ?
Mo1 Mo3 2.7567(6) . ?
Mo1 Br4 2.5959(6) . ?
Mo1 Br8 2.6422(6) . ?
Mo1 S10 2.4909(13) . ?
Mo1 S11 2.3813(12) . ?
Mo1 S13 2.4833(12) . ?
Mo1 S15 2.3904(12) . ?
Mo1 S16 2.3484(12) . ?
Mo2 Mo3 2.7501(6) . ?
Mo2 Br5 2.6853(6) . ?
Mo2 Br6 2.5849(5) . ?
Mo2 S11 2.3983(12) . ?
Mo2 S13 2.4812(13) . ?
Mo2 S14 2.4877(14) . ?
Mo2 S16 2.3494(12) . ?
Mo2 S17 2.3872(12) . ?
Mo3 Br7 2.6615(7) . ?
Mo3 Br9 2.5932(8) . ?
Mo3 S10 2.4875(11) . ?
Mo3 S14 2.4918(12) . ?
Mo3 S15 2.3889(12) . ?
Mo3 S16 2.3467(12) . ?
Mo3 S17 2.3824(13) . ?
S10 S15 2.0241(18) . ?
S11 S13 2.0347(16) . ?
S14 S17 2.0292(18) . ?
P1 C2 1.798(4) . ?
P1 C3 1.790(5) . ?
P1 C5 1.789(5) . ?
P1 C7 1.802(6) . ?
C2 C8 1.381(7) . ?
C2 C11 1.386(6) . ?
C3 C10 1.371(7) . ?
C3 C18 1.399(6) . ?
C5 C12 1.397(6) . ?
C5 C16 1.364(6) . ?
C7 C9 1.382(7) . ?
C7 C31 1.389(7) . ?
C8 H8 0.9300 . ?
C8 C14 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C30 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C21 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C13 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C17 1.377(7) . ?
C13 H13 0.9300 . ?
C13 C15 1.355(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C40 1.380(7) . ?
C17 H17 0.9300 . ?
C17 C33 1.362(8) . ?
C18 H18 0.9300 . ?
C18 C23 1.373(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(8) . ?
C23 H23 0.9300 . ?
C30 H30 0.9300 . ?
C30 C34 1.383(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(8) . ?
C32 H32 0.9300 . ?
C32 C34 1.371(8) . ?
C33 H33 0.9300 . ?
C33 C40 1.365(7) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
P2 C1 1.796(5) . ?
P2 C4 1.795(5) . ?
P2 C6 1.794(5) . ?
P2 C19 1.771(6) . ?
C1 C27 1.313(7) . ?
C1 C28 1.447(8) . ?
C4 C36 1.367(7) . ?
C4 C44 1.339(8) . ?
C6 C20 1.398(7) . ?
C6 C25 1.385(8) . ?
C19 C42 1.334(9) . ?
C19 C43 1.380(8) . ?
C20 H20 0.9300 . ?
C20 C38 1.375(8) . ?
C24 H24 0.9300 . ?
C24 C26 1.288(8) . ?
C24 C36 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C37 1.397(7) . ?
C26 H26 0.9300 . ?
C26 C45 1.350(9) . ?
C27 H27 0.9300 . ?
C27 C35 1.393(8) . ?
C28 H28 0.9300 . ?
C28 C41 1.379(8) . ?
C29 H29 0.9300 . ?
C29 C35 1.311(8) . ?
C29 C41 1.429(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C39 1.370(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(9) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C48 1.391(9) . ?
C43 H43 0.9300 . ?
C43 C46 1.382(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.365(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.348(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.304(11) . ?
C48 H48 0.9300 . ?

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 59.912(14) . . ?
Br4 Mo1 Mo2 120.997(18) . . ?
Br4 Mo1 Mo3 123.46(2) . . ?
Br4 Mo1 Br8 82.13(2) . . ?
Br8 Mo1 Mo2 139.55(2) . . ?
Br8 Mo1 Mo3 137.56(2) . . ?
S10 Mo1 Mo2 116.19(3) . . ?
S10 Mo1 Mo3 56.32(3) . . ?
S10 Mo1 Br4 92.78(3) . . ?
S10 Mo1 Br8 92.95(3) . . ?
S11 Mo1 Mo2 55.15(3) . . ?
S11 Mo1 Mo3 95.33(3) . . ?
S11 Mo1 Br4 133.78(4) . . ?
S11 Mo1 Br8 84.63(3) . . ?
S11 Mo1 S10 132.07(4) . . ?
S11 Mo1 S13 49.40(4) . . ?
S11 Mo1 S15 83.37(4) . . ?
S13 Mo1 Mo2 56.32(3) . . ?
S13 Mo1 Mo3 116.16(3) . . ?
S13 Mo1 Br4 88.25(3) . . ?
S13 Mo1 Br8 95.83(3) . . ?
S13 Mo1 S10 171.21(4) . . ?
S15 Mo1 Mo2 94.98(3) . . ?
S15 Mo1 Mo3 54.75(3) . . ?
S15 Mo1 Br4 137.96(3) . . ?
S15 Mo1 Br8 83.29(3) . . ?
S15 Mo1 S10 48.94(4) . . ?
S15 Mo1 S13 132.42(4) . . ?
S16 Mo1 Mo2 54.17(3) . . ?
S16 Mo1 Mo3 54.02(3) . . ?
S16 Mo1 Br4 80.62(3) . . ?
S16 Mo1 Br8 162.62(3) . . ?
S16 Mo1 S10 85.83(4) . . ?
S16 Mo1 S11 108.98(4) . . ?
S16 Mo1 S13 85.73(4) . . ?
S16 Mo1 S15 108.41(4) . . ?
Mo3 Mo2 Mo1 60.150(14) . . ?
Br5 Mo2 Mo1 137.84(2) . . ?
Br5 Mo2 Mo3 138.89(2) . . ?
Br6 Mo2 Mo1 123.421(19) . . ?
Br6 Mo2 Mo3 122.76(2) . . ?
Br6 Mo2 Br5 81.154(18) . . ?
S11 Mo2 Mo1 54.57(3) . . ?
S11 Mo2 Mo3 95.11(3) . . ?
S11 Mo2 Br5 83.66(3) . . ?
S11 Mo2 Br6 136.03(4) . . ?
S11 Mo2 S13 49.25(4) . . ?
S11 Mo2 S14 133.74(4) . . ?
S13 Mo2 Mo1 56.39(3) . . ?
S13 Mo2 Mo3 116.47(3) . . ?
S13 Mo2 Br5 93.66(3) . . ?
S13 Mo2 Br6 90.85(3) . . ?
S13 Mo2 S14 170.66(5) . . ?
S14 Mo2 Mo1 116.56(3) . . ?
S14 Mo2 Mo3 56.55(3) . . ?
S14 Mo2 Br5 95.51(3) . . ?
S14 Mo2 Br6 88.80(3) . . ?
S16 Mo2 Mo1 54.14(3) . . ?
S16 Mo2 Mo3 54.11(3) . . ?
S16 Mo2 Br5 162.87(3) . . ?
S16 Mo2 Br6 81.74(3) . . ?
S16 Mo2 S11 108.37(4) . . ?
S16 Mo2 S13 85.76(4) . . ?
S16 Mo2 S14 84.95(5) . . ?
S16 Mo2 S17 108.31(5) . . ?
S17 Mo2 Mo1 96.16(3) . . ?
S17 Mo2 Mo3 54.71(3) . . ?
S17 Mo2 Br5 84.36(3) . . ?
S17 Mo2 Br6 133.67(3) . . ?
S17 Mo2 S11 84.97(4) . . ?
S17 Mo2 S13 133.97(4) . . ?
S17 Mo2 S14 49.14(4) . . ?
Mo2 Mo3 Mo1 59.938(14) . . ?
Br7 Mo3 Mo1 138.10(2) . . ?
Br7 Mo3 Mo2 135.94(2) . . ?
Br9 Mo3 Mo1 122.17(2) . . ?
Br9 Mo3 Mo2 124.04(2) . . ?
Br9 Mo3 Br7 83.32(2) . . ?
S10 Mo3 Mo1 56.44(3) . . ?
S10 Mo3 Mo2 116.33(3) . . ?
S10 Mo3 Br7 95.62(3) . . ?
S10 Mo3 Br9 89.13(4) . . ?
S10 Mo3 S14 170.74(4) . . ?
S14 Mo3 Mo1 116.21(4) . . ?
S14 Mo3 Mo2 56.41(3) . . ?
S14 Mo3 Br7 93.60(3) . . ?
S14 Mo3 Br9 91.06(4) . . ?
S15 Mo3 Mo1 54.80(3) . . ?
S15 Mo3 Mo2 95.03(4) . . ?
S15 Mo3 Br7 83.40(3) . . ?
S15 Mo3 Br9 134.14(4) . . ?
S15 Mo3 S10 49.00(4) . . ?
S15 Mo3 S14 133.45(5) . . ?
S16 Mo3 Mo1 54.08(3) . . ?
S16 Mo3 Mo2 54.20(3) . . ?
S16 Mo3 Br7 164.86(4) . . ?
S16 Mo3 Br9 81.65(4) . . ?
S16 Mo3 S10 85.95(4) . . ?
S16 Mo3 S14 84.92(4) . . ?
S16 Mo3 S15 108.52(4) . . ?
S16 Mo3 S17 108.56(4) . . ?
S17 Mo3 Mo1 96.11(4) . . ?
S17 Mo3 Mo2 54.87(3) . . ?
S17 Mo3 Br7 81.24(3) . . ?
S17 Mo3 Br9 135.71(4) . . ?
S17 Mo3 S10 133.47(5) . . ?
S17 Mo3 S14 49.14(4) . . ?
S17 Mo3 S15 84.71(4) . . ?
Mo3 S10 Mo1 67.25(3) . . ?
S15 S10 Mo1 62.94(5) . . ?
S15 S10 Mo3 62.96(4) . . ?
Mo1 S11 Mo2 70.27(4) . . ?
S13 S11 Mo1 67.91(5) . . ?
S13 S11 Mo2 67.49(5) . . ?
Mo2 S13 Mo1 67.30(3) . . ?
S11 S13 Mo1 62.69(5) . . ?
S11 S13 Mo2 63.25(5) . . ?
Mo2 S14 Mo3 67.05(3) . . ?
S17 S14 Mo2 62.84(5) . . ?
S17 S14 Mo3 62.62(4) . . ?
Mo3 S15 Mo1 70.45(3) . . ?
S10 S15 Mo1 68.12(5) . . ?
S10 S15 Mo3 68.04(5) . . ?
Mo1 S16 Mo2 71.68(4) . . ?
Mo3 S16 Mo1 71.91(3) . . ?
Mo3 S16 Mo2 71.69(4) . . ?
Mo3 S17 Mo2 70.42(3) . . ?
S14 S17 Mo2 68.01(5) . . ?
S14 S17 Mo3 68.24(5) . . ?
C2 P1 C7 106.3(2) . . ?
C3 P1 C2 111.1(2) . . ?
C3 P1 C7 109.0(2) . . ?
C5 P1 C2 109.0(2) . . ?
C5 P1 C3 108.3(2) . . ?
C5 P1 C7 113.2(2) . . ?
C8 C2 P1 121.1(4) . . ?
C8 C2 C11 119.9(4) . . ?
C11 C2 P1 119.0(4) . . ?
C10 C3 P1 120.7(4) . . ?
C10 C3 C18 120.1(5) . . ?
C18 C3 P1 119.1(4) . . ?
C12 C5 P1 120.1(4) . . ?
C16 C5 P1 119.7(3) . . ?
C16 C5 C12 120.2(4) . . ?
C9 C7 P1 119.3(4) . . ?
C9 C7 C31 120.1(6) . . ?
C31 C7 P1 119.8(4) . . ?
C2 C8 H8 120.3 . . ?
C2 C8 C14 119.4(5) . . ?
C14 C8 H8 120.3 . . ?
C7 C9 H9 119.8 . . ?
C30 C9 C7 120.3(6) . . ?
C30 C9 H9 119.8 . . ?
C3 C10 H10 120.6 . . ?
C3 C10 C21 118.9(5) . . ?
C21 C10 H10 120.6 . . ?
C2 C11 H11 120.2 . . ?
C2 C11 C13 119.7(5) . . ?
C13 C11 H11 120.2 . . ?
C5 C12 H12 120.3 . . ?
C17 C12 C5 119.3(5) . . ?
C17 C12 H12 120.3 . . ?
C11 C13 H13 120.0 . . ?
C15 C13 C11 120.1(5) . . ?
C15 C13 H13 120.0 . . ?
C8 C14 H14 119.8 . . ?
C15 C14 C8 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C15 C14 120.6(5) . . ?
C13 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C5 C16 H16 120.5 . . ?
C5 C16 C40 118.9(5) . . ?
C40 C16 H16 120.5 . . ?
C12 C17 H17 119.8 . . ?
C33 C17 C12 120.5(5) . . ?
C33 C17 H17 119.8 . . ?
C3 C18 H18 120.3 . . ?
C23 C18 C3 119.5(6) . . ?
C23 C18 H18 120.3 . . ?
C10 C21 H21 119.6 . . ?
C22 C21 C10 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.7(5) . . ?
C22 C23 H23 120.2 . . ?
C9 C30 H30 120.2 . . ?
C9 C30 C34 119.6(7) . . ?
C34 C30 H30 120.2 . . ?
C7 C31 H31 120.3 . . ?
C7 C31 C32 119.3(6) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.1 . . ?
C34 C32 C31 119.8(6) . . ?
C34 C32 H32 120.1 . . ?
C17 C33 H33 120.2 . . ?
C17 C33 C40 119.6(5) . . ?
C40 C33 H33 120.2 . . ?
C30 C34 H34 119.6 . . ?
C32 C34 C30 120.8(7) . . ?
C32 C34 H34 119.6 . . ?
C16 C40 H40 119.3 . . ?
C33 C40 C16 121.5(6) . . ?
C33 C40 H40 119.3 . . ?
C4 P2 C1 109.6(2) . . ?
C6 P2 C1 110.3(2) . . ?
C6 P2 C4 109.6(2) . . ?
C19 P2 C1 109.5(3) . . ?
C19 P2 C4 110.6(3) . . ?
C19 P2 C6 107.2(3) . . ?
C27 C1 P2 122.8(4) . . ?
C27 C1 C28 115.3(5) . . ?
C28 C1 P2 119.6(4) . . ?
C36 C4 P2 123.2(4) . . ?
C44 C4 P2 120.0(4) . . ?
C44 C4 C36 116.6(5) . . ?
C20 C6 P2 118.6(5) . . ?
C25 C6 P2 120.8(4) . . ?
C25 C6 C20 120.6(5) . . ?
C42 C19 P2 122.3(5) . . ?
C42 C19 C43 119.6(7) . . ?
C43 C19 P2 117.5(6) . . ?
C6 C20 H20 120.5 . . ?
C38 C20 C6 119.1(7) . . ?
C38 C20 H20 120.5 . . ?
C26 C24 H24 119.2 . . ?
C26 C24 C36 121.6(6) . . ?
C36 C24 H24 119.2 . . ?
C6 C25 H25 120.8 . . ?
C6 C25 C37 118.3(6) . . ?
C37 C25 H25 120.8 . . ?
C24 C26 H26 120.7 . . ?
C24 C26 C45 118.5(7) . . ?
C45 C26 H26 120.7 . . ?
C1 C27 H27 118.4 . . ?
C1 C27 C35 123.2(6) . . ?
C35 C27 H27 118.4 . . ?
C1 C28 H28 119.7 . . ?
C41 C28 C1 120.7(7) . . ?
C41 C28 H28 119.7 . . ?
C35 C29 H29 120.4 . . ?
C35 C29 C41 119.2(6) . . ?
C41 C29 H29 120.4 . . ?
C27 C35 H35 120.0 . . ?
C29 C35 C27 120.0(6) . . ?
C29 C35 H35 120.0 . . ?
C4 C36 C24 120.6(6) . . ?
C4 C36 H36 119.7 . . ?
C24 C36 H36 119.7 . . ?
C25 C37 H37 119.4 . . ?
C39 C37 C25 121.1(7) . . ?
C39 C37 H37 119.4 . . ?
C20 C38 H38 119.4 . . ?
C39 C38 C20 121.1(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C39 H39 120.2 . . ?
C38 C39 C37 119.7(6) . . ?
C38 C39 H39 120.2 . . ?
C28 C41 C29 117.0(7) . . ?
C28 C41 H41 121.5 . . ?
C29 C41 H41 121.5 . . ?
C19 C42 H42 120.7 . . ?
C19 C42 C48 118.7(9) . . ?
C48 C42 H42 120.7 . . ?
C19 C43 H43 120.1 . . ?
C19 C43 C46 119.8(9) . . ?
C46 C43 H43 120.1 . . ?
C4 C44 H44 119.3 . . ?
C4 C44 C45 121.4(7) . . ?
C45 C44 H44 119.3 . . ?
C26 C45 C44 120.9(7) . . ?
C26 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C43 C46 H46 120.7 . . ?
C47 C46 C43 118.5(10) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(10) . . ?
C48 C47 H47 119.4 . . ?
C42 C48 H48 119.2 . . ?
C47 C48 C42 121.6(11) . . ?
C47 C48 H48 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C8 C14 178.8(5) . . . . ?
P1 C2 C11 C13 -179.2(4) . . . . ?
P1 C3 C10 C21 -176.6(5) . . . . ?
P1 C3 C18 C23 174.3(5) . . . . ?
P1 C5 C12 C17 177.0(5) . . . . ?
P1 C5 C16 C40 -177.9(6) . . . . ?
P1 C7 C9 C30 -168.1(4) . . . . ?
P1 C7 C31 C32 166.9(5) . . . . ?
C2 P1 C3 C10 -12.7(5) . . . . ?
C2 P1 C3 C18 170.5(4) . . . . ?
C2 P1 C5 C12 -47.2(5) . . . . ?
C2 P1 C5 C16 131.2(5) . . . . ?
C2 P1 C7 C9 79.6(5) . . . . ?
C2 P1 C7 C31 -89.9(5) . . . . ?
C2 C8 C14 C15 0.3(10) . . . . ?
C2 C11 C13 C15 0.4(9) . . . . ?
C3 P1 C2 C8 95.8(5) . . . . ?
C3 P1 C2 C11 -84.1(5) . . . . ?
C3 P1 C5 C12 -168.2(5) . . . . ?
C3 P1 C5 C16 10.2(6) . . . . ?
C3 P1 C7 C9 -160.6(4) . . . . ?
C3 P1 C7 C31 29.9(5) . . . . ?
C3 C10 C21 C22 2.0(10) . . . . ?
C3 C18 C23 C22 2.6(10) . . . . ?
C5 P1 C2 C8 -23.5(5) . . . . ?
C5 P1 C2 C11 156.7(4) . . . . ?
C5 P1 C3 C10 107.0(4) . . . . ?
C5 P1 C3 C18 -69.9(5) . . . . ?
C5 P1 C7 C9 -40.0(5) . . . . ?
C5 P1 C7 C31 150.5(4) . . . . ?
C5 C12 C17 C33 1.1(11) . . . . ?
C5 C16 C40 C33 0.7(14) . . . . ?
C7 P1 C2 C8 -145.8(5) . . . . ?
C7 P1 C2 C11 34.3(5) . . . . ?
C7 P1 C3 C10 -129.5(4) . . . . ?
C7 P1 C3 C18 53.7(5) . . . . ?
C7 P1 C5 C12 70.9(5) . . . . ?
C7 P1 C5 C16 -110.7(5) . . . . ?
C7 C9 C30 C34 0.6(9) . . . . ?
C7 C31 C32 C34 1.8(10) . . . . ?
C8 C2 C11 C13 1.0(8) . . . . ?
C8 C14 C15 C13 1.1(10) . . . . ?
C9 C7 C31 C32 -2.6(9) . . . . ?
C9 C30 C34 C32 -1.4(10) . . . . ?
C10 C3 C18 C23 -2.6(9) . . . . ?
C10 C21 C22 C23 -2.0(11) . . . . ?
C11 C2 C8 C14 -1.3(9) . . . . ?
C11 C13 C15 C14 -1.4(10) . . . . ?
C12 C5 C16 C40 0.5(11) . . . . ?
C12 C17 C33 C40 0.1(13) . . . . ?
C16 C5 C12 C17 -1.5(10) . . . . ?
C17 C33 C40 C16 -1.0(15) . . . . ?
C18 C3 C10 C21 0.3(8) . . . . ?
C21 C22 C23 C18 -0.4(10) . . . . ?
C31 C7 C9 C30 1.4(8) . . . . ?
C31 C32 C34 C30 0.2(11) . . . . ?
P2 C1 C27 C35 -179.1(9) . . . . ?
P2 C1 C28 C41 179.9(7) . . . . ?
P2 C4 C36 C24 177.5(6) . . . . ?
P2 C4 C44 C45 -176.3(11) . . . . ?
P2 C6 C20 C38 -176.6(5) . . . . ?
P2 C6 C25 C37 178.8(6) . . . . ?
P2 C19 C42 C48 177.1(8) . . . . ?
P2 C19 C43 C46 -179.8(6) . . . . ?
C1 P2 C4 C36 24.0(7) . . . . ?
C1 P2 C4 C44 -162.1(8) . . . . ?
C1 P2 C6 C20 -163.7(5) . . . . ?
C1 P2 C6 C25 18.4(6) . . . . ?
C1 P2 C19 C42 -97.2(7) . . . . ?
C1 P2 C19 C43 73.7(6) . . . . ?
C1 C27 C35 C29 -0.8(19) . . . . ?
C1 C28 C41 C29 -0.5(13) . . . . ?
C4 P2 C1 C27 -156.3(7) . . . . ?
C4 P2 C1 C28 42.0(6) . . . . ?
C4 P2 C6 C20 75.5(5) . . . . ?
C4 P2 C6 C25 -102.4(5) . . . . ?
C4 P2 C19 C42 23.6(8) . . . . ?
C4 P2 C19 C43 -165.4(5) . . . . ?
C4 C44 C45 C26 -4(2) . . . . ?
C6 P2 C1 C27 82.9(8) . . . . ?
C6 P2 C1 C28 -78.8(6) . . . . ?
C6 P2 C4 C36 145.1(6) . . . . ?
C6 P2 C4 C44 -40.9(9) . . . . ?
C6 P2 C19 C42 143.1(7) . . . . ?
C6 P2 C19 C43 -45.9(6) . . . . ?
C6 C20 C38 C39 -2.6(11) . . . . ?
C6 C25 C37 C39 -1.9(12) . . . . ?
C19 P2 C1 C27 -34.8(8) . . . . ?
C19 P2 C1 C28 163.5(6) . . . . ?
C19 P2 C4 C36 -96.8(6) . . . . ?
C19 P2 C4 C44 77.1(8) . . . . ?
C19 P2 C6 C20 -44.6(6) . . . . ?
C19 P2 C6 C25 137.5(5) . . . . ?
C19 C42 C48 C47 -3.4(18) . . . . ?
C19 C43 C46 C47 7.6(14) . . . . ?
C20 C6 C25 C37 0.9(10) . . . . ?
C20 C38 C39 C37 1.6(13) . . . . ?
C24 C26 C45 C44 8(2) . . . . ?
C25 C6 C20 C38 1.3(10) . . . . ?
C25 C37 C39 C38 0.7(13) . . . . ?
C26 C24 C36 C4 1.1(13) . . . . ?
C27 C1 C28 C41 16.9(12) . . . . ?
C28 C1 C27 C35 -16.7(15) . . . . ?
C35 C29 C41 C28 -17.5(13) . . . . ?
C36 C4 C44 C45 -1.9(18) . . . . ?
C36 C24 C26 C45 -6.8(16) . . . . ?
C41 C29 C35 C27 18.7(16) . . . . ?
C42 C19 C43 C46 -8.6(12) . . . . ?
C43 C19 C42 C48 6.3(14) . . . . ?
C43 C46 C47 C48 -4.7(17) . . . . ?
C44 C4 C36 C24 3.3(13) . . . . ?
C46 C47 C48 C42 2.6(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 598.0 131.9 ?
2 0.000 0.500 0.500 598.0 131.9 ?
3 0.500 0.500 1.000 598.0 131.9 ?
4 0.500 0.000 0.500 598.0 131.9 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id C48H40P2Mo3S7Br6
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_bs16061
_database_code_depnum_ccdc_archive 'CCDC 1533537'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        C32H72Cl6Mo3S7N2
_chemical_formula_moiety         'Cl6 Mo3 S7, 2(C16 H36 N)'
_chemical_formula_sum            'C32 H72 Cl6 Mo3 N2 S7'
_chemical_formula_weight         1209.85
_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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3547(3)
_cell_length_b                   18.6200(3)
_cell_length_c                   29.2421(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9993.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19477
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.1020
_cell_measurement_theta_min      3.1840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_recrystallization_method 
;
Acetonitrile/diethyl ether
acetonitrile/diethylether
;
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            54440
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  66.00   1.00   60.00    --   11.14-178.00 -90.00   30
  2  ω    -62.00 -37.00   1.00   60.00    --   11.14 -57.00-180.00   25
  3  ω      4.00  39.00   1.00   60.00    --   11.14 -57.00-180.00   35
  4  ω    -19.00  51.00   1.00   60.00    --   11.14 -99.00 120.00   70
  5  ω     38.00  63.00   1.00   60.00    --   11.14  19.00-120.00   25
  6  ω     59.00  84.00   1.00   60.00    --   11.14  38.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125347000
_diffrn_orient_matrix_UB_12      -0.0327337000
_diffrn_orient_matrix_UB_13      -0.0096043000
_diffrn_orient_matrix_UB_21      -0.0187429000
_diffrn_orient_matrix_UB_22      0.0194421000
_diffrn_orient_matrix_UB_23      -0.0172143000
_diffrn_orient_matrix_UB_31      0.0313956000
_diffrn_orient_matrix_UB_32      -0.0014590000
_diffrn_orient_matrix_UB_33      -0.0141169000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9512
_reflns_number_total             12332
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.438
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     827
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+86.1963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
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
 C32-C31
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N1, C1, C3, C4, C5, C6, C2, C9, C10, C11, C13, C8, C7, C25, C30, C29, C12, N2,
  C14, C19, C15, C18, C20, C16, C17, C23, C22, C24, C21, C27, C26, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, H1A, H1B, C3, C4, C5, C6, C2, H3A, H3B, H4A, H4B, C9, H5A, H5B, C10,
 H6A, H6B, C11, H2A, H2B, C13, C8, H9A, H9B, C7, H10A, H10B, H11A, H11B, C30,
 H13A, H13B, H13C, H8A, H8B, C12, H7A, H7B, C25, C29, H30A, H30B, H12A, H12B,
 H12C, H25A, H25B, H25C, H29A, H29B, H29C, N2, C14, H14A, H14B, C19, C15, C18,
 C20, C16, H19A, H19B, H15A, H15B, C17, H18A, H18B, C23, H20A, H20B, C22, C24,
 H17A, H17B, C21, H23A, H23B, C27, H24A, H24B, H24C, H21A, H21B, C26, H27A,
 H27B, C28, H26A, H26B, H26C, H28A, H28B, H28C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, H1A, H1B, C3, C4, C5, C6, C2, H3A, H3B, H4A, H4B, C9, H5A, H5B, C10,
 H6A, H6B, C11, H9B, H11A, H11B, H2A, H2B, C13, C8, H9A, C7, H10A, H10B, C25,
 C30, C29, H13A, H13B, H13C, H8A, H8B, C12, H7A, H7B, H25A, H25B, H25C, H30A,
 H30B, H29A, H29B, H29C, H12A, H12B, H12C, N2, C14, H14A, H14B, C19, C15, C18,
 C20, C16, H19A, H19B, H15A, H15B, C17, H18A, H18B, C23, H20A, H20B, C22, C24,
 H17A, H17B, C21, H23A, H23B, C27, H24A, H24B, H24C, H21A, H21B, C26, H27A,
 H27B, C28, H26A, H26B, H26C, H28A, H28B, H28C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, H14A, H14B, N2, C19, C15, C18, C20, C16, H19A, H19B, H15A, H15B, C17,
 H18A, H18B, C23, H20A, H20B, C22, C24, H17A, H17B, C21, H23A, H23B, C27, C32,
 H24A, H24B, H24C, H21A, H21B, C26, H27A, H27B, C28, C31, H26A, H26B, H26C,
 H28A, H28B, H28C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N2 \\sim C14 \\sim C19 \\sim C15 \\sim C18 \\sim C20 \\sim C16 \\sim C17 \\sim
C23 \\sim C22 \\sim C24 \\sim C21 \\sim C27 \\sim C26 \\sim C28 \\sim N1 \\sim
C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C2 \\sim C9 \\sim C10 \\sim C11
\\sim C13 \\sim C8 \\sim C7 \\sim C25 \\sim C30 \\sim C29 \\sim C12: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
N1 \\sim C1 \\sim H1A \\sim H1B \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C2
\\sim H3A \\sim H3B \\sim H4A \\sim H4B \\sim C9 \\sim H5A \\sim H5B \\sim C10
\\sim H6A \\sim H6B \\sim C11 \\sim H2A \\sim H2B \\sim C13 \\sim C8 \\sim H9A
\\sim H9B \\sim C7 \\sim H10A \\sim H10B \\sim H11A \\sim H11B \\sim C30 \\sim
H13A \\sim H13B \\sim H13C \\sim H8A \\sim H8B \\sim C12 \\sim H7A \\sim H7B
\\sim C25 \\sim C29 \\sim H30A \\sim H30B \\sim H12A \\sim H12B \\sim H12C
\\sim H25A \\sim H25B \\sim H25C \\sim H29A \\sim H29B \\sim H29C \\sim N2
\\sim C14 \\sim H14A \\sim H14B \\sim C19 \\sim C15 \\sim C18 \\sim C20 \\sim
C16 \\sim H19A \\sim H19B \\sim H15A \\sim H15B \\sim C17 \\sim H18A \\sim H18B
\\sim C23 \\sim H20A \\sim H20B \\sim C22 \\sim C24 \\sim H17A \\sim H17B \\sim
C21 \\sim H23A \\sim H23B \\sim C27 \\sim H24A \\sim H24B \\sim H24C \\sim H21A
\\sim H21B \\sim C26 \\sim H27A \\sim H27B \\sim C28 \\sim H26A \\sim H26B
\\sim H26C \\sim H28A \\sim H28B \\sim H28C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N2 \\sim C14 \\sim H14A \\sim H14B \\sim C19 \\sim C15 \\sim C18 \\sim C20
\\sim C16 \\sim H19A \\sim H19B \\sim H15A \\sim H15B \\sim C17 \\sim H18A
\\sim H18B \\sim C23 \\sim H20A \\sim H20B \\sim C22 \\sim C24 \\sim H17A \\sim
H17B \\sim C21 \\sim H23A \\sim H23B \\sim C27 \\sim H24A \\sim H24B \\sim H24C
\\sim H21A \\sim H21B \\sim C26 \\sim H27A \\sim H27B \\sim C28 \\sim H26A
\\sim H26B \\sim H26C \\sim H28A \\sim H28B \\sim H28C \\sim N1 \\sim C1 \\sim
H1A \\sim H1B \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C2 \\sim H3A \\sim H3B
\\sim H4A \\sim H4B \\sim C9 \\sim H5A \\sim H5B \\sim C10 \\sim H6A \\sim H6B
\\sim C11 \\sim H9B \\sim H11A \\sim H11B \\sim H2A \\sim H2B \\sim C13 \\sim
C8 \\sim H9A \\sim C7 \\sim H10A \\sim H10B \\sim C25 \\sim C30 \\sim C29 \\sim
H13A \\sim H13B \\sim H13C \\sim H8A \\sim H8B \\sim C12 \\sim H7A \\sim H7B
\\sim H25A \\sim H25B \\sim H25C \\sim H30A \\sim H30B \\sim H29A \\sim H29B
\\sim H29C \\sim H12A \\sim H12B \\sim H12C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N2 \\sim C14 \\sim H14A \\sim H14B \\sim C19 \\sim C15 \\sim C18 \\sim C20
\\sim C16 \\sim H19A \\sim H19B \\sim H15A \\sim H15B \\sim C17 \\sim H18A
\\sim H18B \\sim C23 \\sim H20A \\sim H20B \\sim C22 \\sim C24 \\sim H17A \\sim
H17B \\sim C21 \\sim H23A \\sim H23B \\sim C27 \\sim C32 \\sim H24A \\sim H24B
\\sim H24C \\sim H21A \\sim H21B \\sim C26 \\sim H27A \\sim H27B \\sim C28
\\sim C31 \\sim H26A \\sim H26B \\sim H26C \\sim H28A \\sim H28B \\sim H28C:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,H32B)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04294(3) 0.44727(3) 0.08643(2) 0.02462(13) Uani 1 1 d . . . . .
Mo2 Mo -0.01330(3) 0.55615(3) 0.13960(2) 0.02898(14) Uani 1 1 d . . . . .
Mo3 Mo -0.09167(3) 0.43151(3) 0.12731(2) 0.02767(13) Uani 1 1 d . . . . .
Cl4 Cl 0.10484(6) 0.43360(6) 0.00631(4) 0.0135(2) Uani 1 1 d . . . . .
S5 S 0.02025(9) 0.44151(9) 0.16528(5) 0.0312(3) Uani 1 1 d . . . . .
S6 S 0.02393(9) 0.56842(8) 0.06183(5) 0.0281(3) Uani 1 1 d . . . . .
S7 S 0.11015(9) 0.55900(9) 0.10493(5) 0.0336(3) Uani 1 1 d . . . . .
S8 S -0.06869(8) 0.42206(8) 0.04707(5) 0.0286(3) Uani 1 1 d . . . . .
Cl9 Cl -0.22107(8) 0.39692(9) 0.10702(5) 0.0340(3) Uani 1 1 d . . . . .
S10 S -0.13264(9) 0.54954(9) 0.10689(5) 0.0332(3) Uani 1 1 d . . . . .
S11 S -0.03082(9) 0.33513(9) 0.08167(6) 0.0332(3) Uani 1 1 d . . . . .
Cl12 Cl 0.15103(9) 0.37811(10) 0.10812(5) 0.0369(4) Uani 1 1 d . . . . .
Cl13 Cl 0.03797(10) 0.59093(10) 0.21490(5) 0.0395(4) Uani 1 1 d . . . . .
S14 S -0.13370(10) 0.53360(10) 0.17553(6) 0.0377(4) Uani 1 1 d . . . . .
Cl15 Cl -0.03137(11) 0.68935(9) 0.13342(6) 0.0428(4) Uani 1 1 d . . . . .
Cl1 Cl -0.11261(9) 0.34741(9) 0.19138(5) 0.0368(4) Uani 1 1 d . . . . .
C1 C -0.1802(5) 0.7729(5) 0.1943(3) 0.0529(18) Uani 1 1 d . U . . .
H1A H -0.2021 0.8019 0.1704 0.064 Uiso 1 1 calc R U . . .
H1B H -0.1404 0.7463 0.1806 0.064 Uiso 1 1 calc R U . . .
N1 N -0.1492(3) 0.8227(4) 0.2301(2) 0.0437(13) Uani 1 1 d . U . . .
C2 C -0.2753(5) 0.6839(4) 0.1706(3) 0.059(2) Uani 1 1 d . U . . .
H2A H -0.2980 0.7202 0.1515 0.070 Uiso 1 1 calc R U . . .
H2B H -0.2402 0.6579 0.1521 0.070 Uiso 1 1 calc R U . . .
C3 C -0.2363(5) 0.7200(5) 0.2109(3) 0.056(2) Uani 1 1 d . U . . .
H3A H -0.2718 0.7447 0.2299 0.067 Uiso 1 1 calc R U . . .
H3B H -0.2128 0.6836 0.2295 0.067 Uiso 1 1 calc R U . . .
C4 C -0.2083(5) 0.8797(5) 0.2399(3) 0.058(2) Uani 1 1 d . U . . .
H4A H -0.2222 0.9010 0.2109 0.070 Uiso 1 1 calc R U . . .
H4B H -0.2509 0.8549 0.2517 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0826(5) 0.8605(6) 0.2108(4) 0.068(2) Uani 1 1 d . U . . .
H5A H -0.0597 0.8866 0.2356 0.082 Uiso 1 1 calc R U . . .
H5B H -0.0485 0.8238 0.2010 0.082 Uiso 1 1 calc R U . . .
C6 C -0.1308(6) 0.7843(6) 0.2737(3) 0.071(2) Uani 1 1 d . U . . .
H6A H -0.1135 0.8195 0.2956 0.085 Uiso 1 1 calc R U . . .
H6B H -0.1752 0.7637 0.2860 0.085 Uiso 1 1 calc R U . . .
C7 C -0.0183(6) 0.9330(7) 0.1537(4) 0.082(3) Uani 1 1 d . U . . .
H7A H 0.0055 0.8911 0.1408 0.099 Uiso 1 1 calc R U . . .
H7B H -0.0273 0.9663 0.1288 0.099 Uiso 1 1 calc R U . . .
C8 C -0.2578(6) 0.9840(6) 0.2799(4) 0.077(3) Uani 1 1 d . U . . .
H8A H -0.2753 1.0027 0.2510 0.092 Uiso 1 1 calc R U . . .
H8B H -0.2960 0.9542 0.2928 0.092 Uiso 1 1 calc R U . . .
C9 C -0.1914(6) 0.9378(5) 0.2712(3) 0.066(2) Uani 1 1 d . U . . .
H9A H -0.1528 0.9671 0.2584 0.079 Uiso 1 1 calc R U . . .
H9B H -0.1741 0.9180 0.2999 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0921(6) 0.9096(7) 0.1735(4) 0.083(3) Uani 1 1 d . U . . .
H10A H -0.1185 0.9516 0.1841 0.099 Uiso 1 1 calc R U . . .
H10B H -0.1208 0.8868 0.1497 0.099 Uiso 1 1 calc R U . . .
C11 C -0.0773(7) 0.7281(7) 0.2707(5) 0.102(4) Uani 1 1 d . U . . .
H11A H -0.0326 0.7492 0.2591 0.123 Uiso 1 1 calc R U . . .
H11B H -0.0940 0.6939 0.2480 0.123 Uiso 1 1 calc R U . . .
C12 C -0.2437(8) 1.0459(7) 0.3117(4) 0.096(4) Uani 1 1 d . U . . .
H12A H -0.2071 1.0766 0.2988 0.145 Uiso 1 1 calc GR U . . .
H12B H -0.2272 1.0280 0.3407 0.145 Uiso 1 1 calc GR U . . .
H12C H -0.2879 1.0727 0.3160 0.145 Uiso 1 1 calc GR U . . .
C13 C -0.3329(7) 0.6323(7) 0.1882(4) 0.096(4) Uani 1 1 d . U . . .
H13A H -0.3670 0.6218 0.1642 0.144 Uiso 1 1 calc GR U . . .
H13B H -0.3582 0.6539 0.2135 0.144 Uiso 1 1 calc GR U . . .
H13C H -0.3100 0.5886 0.1981 0.144 Uiso 1 1 calc GR U . . .
C14 C -0.2386(4) 0.3531(4) -0.0182(2) 0.0431(15) Uani 1 1 d . U . . .
H14A H -0.1885 0.3648 -0.0259 0.052 Uiso 1 1 calc R U . . .
H14B H -0.2478 0.3716 0.0122 0.052 Uiso 1 1 calc R U . . .
N2 N -0.2458(4) 0.2723(4) -0.0169(2) 0.0486(14) Uani 1 1 d . U . . .
C15 C -0.2296(5) 0.2390(5) -0.0628(3) 0.0509(18) Uani 1 1 d . U . . .
H15A H -0.2608 0.2614 -0.0854 0.061 Uiso 1 1 calc R U . . .
H15B H -0.2425 0.1885 -0.0615 0.061 Uiso 1 1 calc R U . . .
C16 C -0.2882(5) 0.4726(5) -0.0430(3) 0.059(2) Uani 1 1 d . U . . .
H16A H -0.2990 0.4816 -0.0110 0.071 Uiso 1 1 calc R . . . .
H16B H -0.2400 0.4915 -0.0493 0.071 Uiso 1 1 calc R . . . .
C17 C -0.1506(5) 0.2450(5) -0.0792(3) 0.062(2) Uani 1 1 d . U . . .
H17A H -0.1185 0.2214 -0.0576 0.074 Uiso 1 1 calc R U . . .
H17B H -0.1366 0.2952 -0.0810 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1929(6) 0.2468(5) 0.0187(3) 0.061(2) Uani 1 1 d . U . . .
H18A H -0.2049 0.2697 0.0476 0.073 Uiso 1 1 calc R U . . .
H18B H -0.1444 0.2626 0.0101 0.073 Uiso 1 1 calc R U . . .
C19 C -0.2885(5) 0.3922(5) -0.0516(3) 0.0517(18) Uani 1 1 d . U . . .
H19A H -0.2725 0.3828 -0.0826 0.062 Uiso 1 1 calc R U . . .
H19B H -0.3377 0.3740 -0.0484 0.062 Uiso 1 1 calc R U . . .
C20 C -0.3234(6) 0.2496(6) -0.0056(4) 0.074(3) Uani 1 1 d . U . . .
H20A H -0.3248 0.1976 -0.0037 0.089 Uiso 1 1 calc R U . . .
H20B H -0.3547 0.2638 -0.0307 0.089 Uiso 1 1 calc R U . . .
C21 C -0.1423(7) 0.2099(7) -0.1265(4) 0.084(3) Uani 1 1 d . U . . .
H21A H -0.0910 0.2019 -0.1327 0.100 Uiso 1 1 calc R U . . .
H21B H -0.1665 0.1636 -0.1264 0.100 Uiso 1 1 calc R U . . .
C22 C -0.3573(7) 0.2824(9) 0.0418(4) 0.126(5) Uani 1 1 d . U . . .
H22A H -0.3343 0.3278 0.0494 0.152 Uiso 1 1 calc R . . . .
H22B H -0.3500 0.2493 0.0670 0.152 Uiso 1 1 calc R . . . .
C23 C -0.1910(7) 0.1662(5) 0.0261(4) 0.076(3) Uani 1 1 d . U . . .
H23A H -0.1837 0.1419 -0.0029 0.091 Uiso 1 1 calc R U . . .
H23B H -0.2370 0.1501 0.0389 0.091 Uiso 1 1 calc R U . . .
C24 C -0.3434(7) 0.5111(7) -0.0725(4) 0.088(3) Uani 1 1 d . U . . .
H24A H -0.3328 0.5023 -0.1041 0.131 Uiso 1 1 calc GR U . . .
H24B H -0.3411 0.5618 -0.0666 0.131 Uiso 1 1 calc GR U . . .
H24C H -0.3913 0.4937 -0.0655 0.131 Uiso 1 1 calc GR U . . .
C25 C 0.0321(9) 0.9671(10) 0.1862(6) 0.137(6) Uani 1 1 d . U . . .
H25A H 0.0679 0.9943 0.1697 0.206 Uiso 1 1 calc GR U . . .
H25B H 0.0558 0.9308 0.2041 0.206 Uiso 1 1 calc GR U . . .
H25C H 0.0053 0.9986 0.2060 0.206 Uiso 1 1 calc GR U . . .
C26 C -0.1730(8) 0.2541(8) -0.1626(4) 0.099(4) Uani 1 1 d . U . . .
H26A H -0.2252 0.2526 -0.1609 0.148 Uiso 1 1 calc GR U . . .
H26B H -0.1574 0.2362 -0.1918 0.148 Uiso 1 1 calc GR U . . .
H26C H -0.1567 0.3027 -0.1589 0.148 Uiso 1 1 calc GR U . . .
C27 C -0.1283(9) 0.1483(6) 0.0591(4) 0.094(4) Uani 1 1 d . U . . .
H27A H -0.0829 0.1661 0.0464 0.112 Uiso 1 1 calc R U . . .
H27B H -0.1365 0.1723 0.0880 0.112 Uiso 1 1 calc R U . . .
C28 C -0.1222(11) 0.0683(6) 0.0670(5) 0.135(6) Uani 1 1 d . U . . .
H28A H -0.1031 0.0456 0.0401 0.203 Uiso 1 1 calc GR U . . .
H28B H -0.1695 0.0490 0.0738 0.203 Uiso 1 1 calc GR U . . .
H28C H -0.0900 0.0594 0.0923 0.203 Uiso 1 1 calc GR U . . .
C29 C -0.0611(13) 0.6916(13) 0.3560(6) 0.183(8) Uani 1 1 d . U . . .
H29A H -0.0458 0.7386 0.3654 0.274 Uiso 1 1 calc GR U . . .
H29B H -0.0293 0.6562 0.3690 0.274 Uiso 1 1 calc GR U . . .
H29C H -0.1101 0.6831 0.3662 0.274 Uiso 1 1 calc GR U . . .
C30 C -0.0588(12) 0.6873(11) 0.3131(6) 0.188(6) Uani 1 1 d . U . . .
H30A H -0.0839 0.6423 0.3077 0.225 Uiso 1 1 calc R U . . .
H30B H -0.0078 0.6764 0.3080 0.225 Uiso 1 1 calc R U . . .
C31 C -0.4725(17) 0.3645(14) 0.0213(13) 0.298(17) Uani 1 1 d D U . . .
H31A H -0.4319 0.3971 0.0212 0.447 Uiso 1 1 calc GR . . . .
H31B H -0.5071 0.3794 0.0439 0.447 Uiso 1 1 calc GR . . . .
H31C H -0.4952 0.3647 -0.0083 0.447 Uiso 1 1 calc GR . . . .
C32 C -0.4477(9) 0.2943(11) 0.0315(7) 0.153(7) Uani 1 1 d D U . . .
H32A H -0.4610 0.2633 0.0062 0.183 Uiso 1 1 calc R . . . .
H32B H -0.4742 0.2775 0.0581 0.183 Uiso 1 1 calc R . . . .


_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 2.7557(7) . ?
Mo1 Mo3 2.7603(7) . ?
Mo1 Cl4 2.6162(11) . ?
Mo1 S5 2.3455(15) . ?
Mo1 S6 2.3934(16) . ?
Mo1 S7 2.4785(17) . ?
Mo1 S8 2.3964(16) . ?
Mo1 S11 2.4924(17) . ?
Mo1 Cl12 2.4488(16) . ?
Mo2 Mo3 2.7540(8) . ?
Mo2 S5 2.3452(17) . ?
Mo2 S6 2.3857(15) . ?
Mo2 S7 2.4830(17) . ?
Mo2 S10 2.3933(18) . ?
Mo2 Cl13 2.4804(15) . ?
Mo2 S14 2.4826(18) . ?
Mo2 Cl15 2.5088(18) . ?
Mo3 S5 2.3427(17) . ?
Mo3 S8 2.3903(15) . ?
Mo3 Cl9 2.5315(16) . ?
Mo3 S10 2.3982(17) . ?
Mo3 S11 2.5000(17) . ?
Mo3 S14 2.4893(18) . ?
Mo3 Cl1 2.4719(16) . ?
S6 S7 2.031(2) . ?
S8 S11 2.031(2) . ?
S10 S14 2.029(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.511(10) . ?
C1 C3 1.506(12) . ?
N1 C4 1.545(11) . ?
N1 C5 1.520(12) . ?
N1 C6 1.501(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.535(12) . ?
C2 C13 1.518(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C9 1.450(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C10 1.434(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C11 1.436(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.537(15) . ?
C7 C25 1.471(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(13) . ?
C8 C12 1.503(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C30 1.493(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 N2 1.512(10) . ?
C14 C19 1.523(11) . ?
N2 C15 1.508(10) . ?
N2 C18 1.502(11) . ?
N2 C20 1.521(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.532(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C19 1.518(12) . ?
C16 C24 1.513(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C21 1.536(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C23 1.517(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.639(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C26 1.450(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C32 1.70(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.538(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.512(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.26(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.417(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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 59.904(19) . . ?
Cl4 Mo1 Mo2 137.69(3) . . ?
Cl4 Mo1 Mo3 140.01(3) . . ?
S5 Mo1 Mo2 54.02(4) . . ?
S5 Mo1 Mo3 53.88(4) . . ?
S5 Mo1 Cl4 162.36(5) . . ?
S5 Mo1 S6 108.22(6) . . ?
S5 Mo1 S7 84.96(6) . . ?
S5 Mo1 S8 108.14(6) . . ?
S5 Mo1 S11 85.43(6) . . ?
S5 Mo1 Cl12 82.25(5) . . ?
S6 Mo1 Mo2 54.66(4) . . ?
S6 Mo1 Mo3 95.73(4) . . ?
S6 Mo1 Cl4 83.45(4) . . ?
S6 Mo1 S7 49.23(6) . . ?
S6 Mo1 S8 85.16(6) . . ?
S6 Mo1 S11 133.92(6) . . ?
S6 Mo1 Cl12 133.75(6) . . ?
S7 Mo1 Mo2 56.34(4) . . ?
S7 Mo1 Mo3 116.12(4) . . ?
S7 Mo1 Cl4 93.49(5) . . ?
S7 Mo1 S11 170.33(6) . . ?
S8 Mo1 Mo2 95.44(4) . . ?
S8 Mo1 Mo3 54.68(4) . . ?
S8 Mo1 Cl4 85.54(5) . . ?
S8 Mo1 S7 134.01(6) . . ?
S8 Mo1 S11 49.05(6) . . ?
S8 Mo1 Cl12 135.57(6) . . ?
S11 Mo1 Mo2 116.39(4) . . ?
S11 Mo1 Mo3 56.56(4) . . ?
S11 Mo1 Cl4 95.99(5) . . ?
Cl12 Mo1 Mo2 122.97(4) . . ?
Cl12 Mo1 Mo3 123.86(4) . . ?
Cl12 Mo1 Cl4 80.15(4) . . ?
Cl12 Mo1 S7 88.95(6) . . ?
Cl12 Mo1 S11 90.80(6) . . ?
Mo3 Mo2 Mo1 60.131(19) . . ?
S5 Mo2 Mo1 54.03(4) . . ?
S5 Mo2 Mo3 53.98(4) . . ?
S5 Mo2 S6 108.49(6) . . ?
S5 Mo2 S7 84.87(6) . . ?
S5 Mo2 S10 108.75(6) . . ?
S5 Mo2 Cl13 81.59(6) . . ?
S5 Mo2 S14 86.81(6) . . ?
S5 Mo2 Cl15 163.26(6) . . ?
S6 Mo2 Mo1 54.92(4) . . ?
S6 Mo2 Mo3 96.08(4) . . ?
S6 Mo2 S7 49.25(5) . . ?
S6 Mo2 S10 83.46(6) . . ?
S6 Mo2 Cl13 135.44(6) . . ?
S6 Mo2 S14 132.42(6) . . ?
S6 Mo2 Cl15 82.79(6) . . ?
S7 Mo2 Mo1 56.18(4) . . ?
S7 Mo2 Mo3 116.19(4) . . ?
S7 Mo2 Cl15 94.02(6) . . ?
S10 Mo2 Mo1 94.56(4) . . ?
S10 Mo2 Mo3 55.00(4) . . ?
S10 Mo2 S7 132.30(5) . . ?
S10 Mo2 Cl13 135.68(6) . . ?
S10 Mo2 S14 49.14(6) . . ?
S10 Mo2 Cl15 84.32(6) . . ?
Cl13 Mo2 Mo1 123.42(5) . . ?
Cl13 Mo2 Mo3 122.28(5) . . ?
Cl13 Mo2 S7 90.61(6) . . ?
Cl13 Mo2 S14 90.36(6) . . ?
Cl13 Mo2 Cl15 81.72(6) . . ?
S14 Mo2 Mo1 116.60(5) . . ?
S14 Mo2 Mo3 56.48(5) . . ?
S14 Mo2 S7 171.39(6) . . ?
S14 Mo2 Cl15 94.59(6) . . ?
Cl15 Mo2 Mo1 137.41(5) . . ?
Cl15 Mo2 Mo3 138.99(5) . . ?
Mo2 Mo3 Mo1 59.965(19) . . ?
S5 Mo3 Mo1 53.98(4) . . ?
S5 Mo3 Mo2 54.06(4) . . ?
S5 Mo3 S8 108.44(6) . . ?
S5 Mo3 Cl9 162.58(6) . . ?
S5 Mo3 S10 108.67(6) . . ?
S5 Mo3 S11 85.32(6) . . ?
S5 Mo3 S14 86.71(6) . . ?
S5 Mo3 Cl1 80.06(6) . . ?
S8 Mo3 Mo1 54.89(4) . . ?
S8 Mo3 Mo2 95.63(4) . . ?
S8 Mo3 Cl9 85.23(5) . . ?
S8 Mo3 S10 83.02(6) . . ?
S8 Mo3 S11 49.02(5) . . ?
S8 Mo3 S14 131.83(6) . . ?
S8 Mo3 Cl1 136.45(6) . . ?
Cl9 Mo3 Mo1 139.94(4) . . ?
Cl9 Mo3 Mo2 137.31(5) . . ?
S10 Mo3 Mo1 94.33(4) . . ?
S10 Mo3 Mo2 54.83(4) . . ?
S10 Mo3 Cl9 83.14(6) . . ?
S10 Mo3 S11 131.69(6) . . ?
S10 Mo3 S14 49.01(5) . . ?
S10 Mo3 Cl1 136.09(6) . . ?
S11 Mo3 Mo1 56.30(4) . . ?
S11 Mo3 Mo2 116.19(4) . . ?
S11 Mo3 Cl9 96.40(6) . . ?
S14 Mo3 Mo1 116.20(5) . . ?
S14 Mo3 Mo2 56.25(4) . . ?
S14 Mo3 Cl9 92.08(6) . . ?
S14 Mo3 S11 171.52(6) . . ?
Cl1 Mo3 Mo1 122.32(5) . . ?
Cl1 Mo3 Mo2 121.07(5) . . ?
Cl1 Mo3 Cl9 82.57(6) . . ?
Cl1 Mo3 S11 91.11(6) . . ?
Cl1 Mo3 S14 90.36(6) . . ?
Mo2 S5 Mo1 71.96(5) . . ?
Mo3 S5 Mo1 72.14(5) . . ?
Mo3 S5 Mo2 71.96(5) . . ?
Mo2 S6 Mo1 70.43(4) . . ?
S7 S6 Mo1 67.57(7) . . ?
S7 S6 Mo2 67.87(6) . . ?
Mo1 S7 Mo2 67.48(5) . . ?
S6 S7 Mo1 63.20(6) . . ?
S6 S7 Mo2 62.88(6) . . ?
Mo3 S8 Mo1 70.43(4) . . ?
S11 S8 Mo1 67.94(7) . . ?
S11 S8 Mo3 68.30(6) . . ?
Mo2 S10 Mo3 70.17(5) . . ?
S14 S10 Mo2 67.73(7) . . ?
S14 S10 Mo3 67.84(7) . . ?
Mo1 S11 Mo3 67.13(4) . . ?
S8 S11 Mo1 63.01(6) . . ?
S8 S11 Mo3 62.67(6) . . ?
Mo2 S14 Mo3 67.27(4) . . ?
S10 S14 Mo2 63.14(7) . . ?
S10 S14 Mo3 63.15(6) . . ?
H1A C1 H1B 107.4 . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C3 C1 H1A 108.3 . . ?
C3 C1 H1B 108.3 . . ?
C3 C1 N1 115.8(7) . . ?
C1 N1 C4 106.6(6) . . ?
C1 N1 C5 109.2(7) . . ?
C5 N1 C4 108.4(7) . . ?
C6 N1 C1 112.5(7) . . ?
C6 N1 C4 109.2(7) . . ?
C6 N1 C5 110.8(7) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C13 C2 H2A 109.7 . . ?
C13 C2 H2B 109.7 . . ?
C13 C2 C3 109.9(9) . . ?
C1 C3 C2 110.9(7) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 H4A 107.7 . . ?
N1 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
C9 C4 N1 118.6(8) . . ?
C9 C4 H4A 107.7 . . ?
C9 C4 H4B 107.7 . . ?
N1 C5 H5A 107.6 . . ?
N1 C5 H5B 107.6 . . ?
H5A C5 H5B 107.1 . . ?
C10 C5 N1 118.7(9) . . ?
C10 C5 H5A 107.6 . . ?
C10 C5 H5B 107.6 . . ?
N1 C6 H6A 108.1 . . ?
N1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C11 C6 N1 116.6(10) . . ?
C11 C6 H6A 108.1 . . ?
C11 C6 H6B 108.1 . . ?
H7A C7 H7B 107.4 . . ?
C10 C7 H7A 108.4 . . ?
C10 C7 H7B 108.4 . . ?
C25 C7 H7A 108.4 . . ?
C25 C7 H7B 108.4 . . ?
C25 C7 C10 115.6(12) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C12 C8 H8A 108.8 . . ?
C12 C8 H8B 108.8 . . ?
C12 C8 C9 113.7(10) . . ?
C4 C9 C8 110.9(9) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C5 C10 C7 111.2(10) . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.4 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C6 C11 H11A 107.7 . . ?
C6 C11 H11B 107.7 . . ?
C6 C11 C30 118.2(13) . . ?
H11A C11 H11B 107.1 . . ?
C30 C11 H11A 107.7 . . ?
C30 C11 H11B 107.7 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.4 . . ?
N2 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
N2 C14 C19 116.1(6) . . ?
C19 C14 H14A 108.3 . . ?
C19 C14 H14B 108.3 . . ?
C14 N2 C20 111.4(7) . . ?
C15 N2 C14 111.6(6) . . ?
C15 N2 C20 105.3(6) . . ?
C18 N2 C14 106.0(6) . . ?
C18 N2 C15 111.1(7) . . ?
C18 N2 C20 111.6(7) . . ?
N2 C15 H15A 108.3 . . ?
N2 C15 H15B 108.3 . . ?
N2 C15 C17 115.9(7) . . ?
H15A C15 H15B 107.4 . . ?
C17 C15 H15A 108.3 . . ?
C17 C15 H15B 108.3 . . ?
H16A C16 H16B 107.9 . . ?
C19 C16 H16A 109.3 . . ?
C19 C16 H16B 109.3 . . ?
C24 C16 H16A 109.3 . . ?
C24 C16 H16B 109.3 . . ?
C24 C16 C19 111.7(8) . . ?
C15 C17 H17A 109.6 . . ?
C15 C17 H17B 109.6 . . ?
C15 C17 C21 110.2(8) . . ?
H17A C17 H17B 108.1 . . ?
C21 C17 H17A 109.6 . . ?
C21 C17 H17B 109.6 . . ?
N2 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
N2 C18 C23 115.1(8) . . ?
H18A C18 H18B 107.5 . . ?
C23 C18 H18A 108.5 . . ?
C23 C18 H18B 108.5 . . ?
C14 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C16 C19 C14 111.2(7) . . ?
C16 C19 H19A 109.4 . . ?
C16 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C22 115.8(7) . . ?
H20A C20 H20B 107.4 . . ?
C22 C20 H20A 108.3 . . ?
C22 C20 H20B 108.3 . . ?
C17 C21 H21A 109.2 . . ?
C17 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C26 C21 C17 112.0(11) . . ?
C26 C21 H21A 109.2 . . ?
C26 C21 H21B 109.2 . . ?
C20 C22 H22A 110.6 . . ?
C20 C22 H22B 110.6 . . ?
C20 C22 C32 105.6(10) . . ?
H22A C22 H22B 108.8 . . ?
C32 C22 H22A 110.6 . . ?
C32 C22 H22B 110.6 . . ?
C18 C23 H23A 110.0 . . ?
C18 C23 H23B 110.0 . . ?
C18 C23 C27 108.6(9) . . ?
H23A C23 H23B 108.3 . . ?
C27 C23 H23A 110.0 . . ?
C27 C23 H23B 110.0 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.3 . . ?
C23 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C23 111.4(11) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C11 C30 H30A 101.5 . . ?
C11 C30 H30B 101.5 . . ?
C29 C30 C11 142.0(18) . . ?
C29 C30 H30A 101.5 . . ?
C29 C30 H30B 101.5 . . ?
H30A C30 H30B 104.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C22 C32 H32A 107.8 . . ?
C22 C32 H32B 107.8 . . ?
C31 C32 C22 118.1(19) . . ?
C31 C32 H32A 107.8 . . ?
C31 C32 H32B 107.8 . . ?
H32A C32 H32B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C4 C9 -176.1(8) . . . . ?
C1 N1 C5 C10 65.7(12) . . . . ?
C1 N1 C6 C11 60.8(12) . . . . ?
N1 C1 C3 C2 167.9(7) . . . . ?
N1 C4 C9 C8 -174.6(8) . . . . ?
N1 C5 C10 C7 -170.9(9) . . . . ?
N1 C6 C11 C30 -178.4(15) . . . . ?
C3 C1 N1 C4 -75.6(9) . . . . ?
C3 C1 N1 C5 167.5(7) . . . . ?
C3 C1 N1 C6 44.0(10) . . . . ?
C4 N1 C5 C10 -50.0(12) . . . . ?
C4 N1 C6 C11 178.9(10) . . . . ?
C5 N1 C4 C9 -58.6(10) . . . . ?
C5 N1 C6 C11 -61.8(12) . . . . ?
C6 N1 C4 C9 62.2(11) . . . . ?
C6 N1 C5 C10 -169.8(10) . . . . ?
C6 C11 C30 C29 -21(5) . . . . ?
C12 C8 C9 C4 -179.3(10) . . . . ?
C13 C2 C3 C1 -178.5(9) . . . . ?
C14 N2 C15 C17 67.1(10) . . . . ?
C14 N2 C18 C23 179.8(8) . . . . ?
C14 N2 C20 C22 -55.5(13) . . . . ?
N2 C14 C19 C16 167.9(7) . . . . ?
N2 C15 C17 C21 -179.2(8) . . . . ?
N2 C18 C23 C27 173.3(9) . . . . ?
N2 C20 C22 C32 146.3(11) . . . . ?
C15 N2 C18 C23 -58.8(10) . . . . ?
C15 N2 C20 C22 -176.7(10) . . . . ?
C15 C17 C21 C26 74.8(12) . . . . ?
C18 N2 C15 C17 -50.9(10) . . . . ?
C18 N2 C20 C22 62.7(13) . . . . ?
C18 C23 C27 C28 -178.6(12) . . . . ?
C19 C14 N2 C15 60.1(9) . . . . ?
C19 C14 N2 C18 -178.8(7) . . . . ?
C19 C14 N2 C20 -57.3(9) . . . . ?
C20 N2 C15 C17 -171.9(8) . . . . ?
C20 N2 C18 C23 58.4(11) . . . . ?
C20 C22 C32 C31 -101(2) . . . . ?
C24 C16 C19 C14 -174.0(8) . . . . ?
C25 C7 C10 C5 -57.7(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.695
