# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_as_187_rt_mo
_database_code_depnum_ccdc_archive 'CCDC 1826914'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 P1, 3(C9 H13 S)'
_chemical_formula_sum            'C27 H39 Mo12 O40 P S3'
_chemical_formula_weight         2282.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o s p Mo'
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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.3393(3)
_cell_length_b                   20.3393(3)
_cell_length_c                   23.9935(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8596.0(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1180
_cell_measurement_theta_min      2.4460
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5544
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9852
_diffrn_measured_fraction_theta_max 0.8620
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  71.00   1.00   35.00    --   26.84 178.00  30.00   36
  2  ω      8.00  97.00   1.00   35.00    --   26.84  57.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388350000
_diffrn_orient_matrix_UB_12      -0.0283529000
_diffrn_orient_matrix_UB_13      -0.0019554000
_diffrn_orient_matrix_UB_21      0.0090452000
_diffrn_orient_matrix_UB_22      -0.0277330000
_diffrn_orient_matrix_UB_23      0.0090457000
_diffrn_orient_matrix_UB_31      -0.0056048000
_diffrn_orient_matrix_UB_32      0.0069974000
_diffrn_orient_matrix_UB_33      0.0280761000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3736
_reflns_number_total             4121
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122

Alert level B

PLAT430_ALERT_2_B Short Inter D...A Contact O14 ..O14 2.81 Ang

discussion: Short Inter D...A Contact might have arisen due to less intensely scattered oxygen atoms of cluster
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         3.591
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0291P)²+433.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.57155(5) 0.33972(6) 0.67137(3) 0.0408(2) Uani 1 1 d . . .
Mo6 Mo 0.46516(4) 0.23148(5) 0.54994(4) 0.0406(2) Uani 1 1 d . . .
Mo11 Mo 0.57021(5) 0.43826(5) 0.54512(4) 0.0363(2) Uani 1 1 d . . .
Mo19 Mo 0.67235(5) 0.43902(5) 0.42932(3) 0.0361(2) Uani 1 1 d . . .
P2 P 0.6667 0.3333 0.54907(13) 0.0193(6) Uani 1 3 d S . .
S4 S 0.66651(17) 0.72619(18) 0.61690(13) 0.0563(7) Uani 1 1 d . . .
O0AA O 0.5179(5) 0.3401(5) 0.7228(3) 0.066(2) Uani 1 1 d . . .
O4 O 0.4983(5) 0.2624(4) 0.6223(3) 0.055(2) Uani 1 1 d . . .
O7 O 0.5732(5) 0.4098(4) 0.6210(3) 0.056(2) Uani 1 1 d . . .
O13 O 0.5907(4) 0.2602(4) 0.6963(4) 0.0499(18) Uani 1 1 d . . .
O30 O 0.3714(4) 0.1919(5) 0.5524(3) 0.054(2) Uani 1 1 d . . .
O6 O 0.4986(5) 0.3349(4) 0.5332(3) 0.0519(19) Uani 1 1 d . . .
O8 O 0.4755(5) 0.1442(5) 0.5586(3) 0.060(2) Uani 1 1 d . . .
O11 O 0.7416(4) 0.4060(4) 0.4184(3) 0.0437(17) Uani 1 1 d . . .
O14 O 0.5173(5) 0.4790(5) 0.5514(3) 0.056(2) Uani 1 1 d . . .
O16 O 0.4756(5) 0.2200(5) 0.4695(3) 0.055(2) Uani 1 1 d . . .
O26 O 0.5949(4) 0.4509(4) 0.4687(3) 0.0496(19) Uani 1 1 d . . .
O31 O 0.6676(4) 0.4051(4) 0.5269(3) 0.0415(15) Uani 1 1 d . . .
C46 C 0.5744(7) 0.6610(7) 0.5897(5) 0.065(3) Uani 1 1 d . . .
H46A H 0.5695 0.6118 0.5856 0.097 Uiso 1 1 calc R . .
H46B H 0.5681 0.6786 0.5540 0.097 Uiso 1 1 calc R . .
H46C H 0.5362 0.6576 0.6148 0.097 Uiso 1 1 calc R . .
O2 O 0.6731(5) 0.4790(4) 0.3685(3) 0.0527(19) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.6118(5) 0.044(3) Uani 1 3 d S . .
C2 C 0.6685(6) 0.6790(6) 0.6785(4) 0.041(2) Uani 1 1 d . . .
C0AA C 0.6386(6) 0.6842(7) 0.7284(5) 0.051(3) Uani 1 1 d . . .
H0AA H 0.6189 0.7165 0.7329 0.062 Uiso 1 1 calc R . .
C1 C 0.6389(7) 0.6392(8) 0.7724(5) 0.061(3) Uani 1 1 d . . .
H1 H 0.6196 0.6420 0.8069 0.073 Uiso 1 1 calc R . .
C3 C 0.6990(9) 0.6329(9) 0.6723(5) 0.074(4) Uani 1 1 d . . .
H3 H 0.7209 0.6313 0.6386 0.088 Uiso 1 1 calc R . .
C4 C 0.6667(8) 0.5916(7) 0.7659(6) 0.066(4) Uani 1 1 d . . .
C5 C 0.6970(10) 0.5894(8) 0.7161(6) 0.079(5) Uani 1 1 d . . .
H5 H 0.7169 0.5573 0.7118 0.095 Uiso 1 1 calc R . .
C1AA C 0.6513(9) 0.8010(7) 0.6391(7) 0.082(5) Uani 1 1 d . . .
H1AA H 0.6516 0.8298 0.6073 0.123 Uiso 1 1 calc R . .
H1AB H 0.6909 0.8336 0.6643 0.123 Uiso 1 1 calc R . .
H1AC H 0.6031 0.7800 0.6576 0.123 Uiso 1 1 calc R . .
C2AA C 0.6629(12) 0.5393(10) 0.8133(8) 0.120(8) Uani 1 1 d . . .
H2AA H 0.6722 0.5657 0.8482 0.180 Uiso 1 1 calc R . .
H2AB H 0.7007 0.5249 0.8075 0.180 Uiso 1 1 calc R . .
H2AC H 0.6135 0.4947 0.8140 0.180 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 O0AA 1.650(7) . ?
Mo1 O4 1.934(7) . ?
Mo1 O7 1.857(7) . ?
Mo1 O13 1.938(7) . ?
Mo1 O13 1.874(7) 3_665 ?
Mo1 O1 2.460(7) . ?
Mo6 O4 1.854(7) . ?
Mo6 O30 1.659(7) . ?
Mo6 O6 1.902(7) . ?
Mo6 O8 1.900(8) . ?
Mo6 O16 1.968(7) . ?
Mo6 O31 2.450(7) 2_655 ?
Mo11 O7 1.921(7) . ?
Mo11 O6 1.887(7) . ?
Mo11 O8 1.919(8) 3_665 ?
Mo11 O14 1.661(7) . ?
Mo11 O26 1.885(7) . ?
Mo11 O31 2.430(7) . ?
Mo19 O11 1.919(6) 2_655 ?
Mo19 O11 1.856(7) . ?
Mo19 O16 1.883(7) 3_665 ?
Mo19 O26 1.953(7) . ?
Mo19 O31 2.429(7) . ?
Mo19 O2 1.667(7) . ?
P2 O31 1.545(7) 2_655 ?
P2 O31 1.545(7) . ?
P2 O31 1.545(7) 3_665 ?
P2 O1 1.506(12) . ?
S4 C46 1.792(12) . ?
S4 C2 1.773(10) . ?
S4 C1AA 1.779(14) . ?
O13 Mo1 1.874(7) 2_655 ?
O8 Mo11 1.919(8) 2_655 ?
O11 Mo19 1.920(6) 3_665 ?
O16 Mo19 1.883(7) 2_655 ?
O31 Mo6 2.450(7) 3_665 ?
O1 Mo1 2.460(7) 3_665 ?
O1 Mo1 2.460(7) 2_655 ?
C2 C0AA 1.372(15) . ?
C2 C3 1.367(15) . ?
C0AA C1 1.400(17) . ?
C1 C4 1.352(18) . ?
C3 C5 1.362(18) . ?
C4 C5 1.35(2) . ?
C4 C2AA 1.534(19) . ?

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
O0AA Mo1 O4 102.6(4) . . ?
O0AA Mo1 O7 103.9(4) . . ?
O0AA Mo1 O13 100.5(4) . . ?
O0AA Mo1 O13 102.3(4) . 3_665 ?
O0AA Mo1 O1 166.9(4) . . ?
O4 Mo1 O13 84.5(3) . . ?
O4 Mo1 O1 84.8(3) . . ?
O7 Mo1 O4 86.5(3) . . ?
O7 Mo1 O13 155.3(4) . . ?
O7 Mo1 O13 91.4(3) . 3_665 ?
O7 Mo1 O1 87.2(3) . . ?
O13 Mo1 O4 154.8(4) 3_665 . ?
O13 Mo1 O13 87.1(4) 3_665 . ?
O13 Mo1 O1 69.1(3) . . ?
O13 Mo1 O1 70.0(3) 3_665 . ?
O4 Mo6 O6 87.4(3) . . ?
O4 Mo6 O8 91.3(3) . . ?
O4 Mo6 O16 156.3(4) . . ?
O4 Mo6 O31 87.8(3) . 2_655 ?
O30 Mo6 O4 105.4(4) . . ?
O30 Mo6 O6 103.5(4) . . ?
O30 Mo6 O8 100.3(4) . . ?
O30 Mo6 O16 98.3(4) . . ?
O30 Mo6 O31 164.1(3) . 2_655 ?
O6 Mo6 O16 85.7(3) . . ?
O6 Mo6 O31 85.7(3) . 2_655 ?
O8 Mo6 O6 155.6(4) . . ?
O8 Mo6 O16 85.8(3) . . ?
O8 Mo6 O31 69.9(3) . 2_655 ?
O16 Mo6 O31 69.1(3) . 2_655 ?
O7 Mo11 O31 86.2(3) . . ?
O6 Mo11 O7 86.0(3) . . ?
O6 Mo11 O8 156.3(4) . 3_665 ?
O6 Mo11 O31 86.9(3) . . ?
O8 Mo11 O7 86.6(3) 3_665 . ?
O8 Mo11 O31 70.2(3) 3_665 . ?
O14 Mo11 O7 101.0(4) . . ?
O14 Mo11 O6 103.7(4) . . ?
O14 Mo11 O8 99.8(4) . 3_665 ?
O14 Mo11 O26 102.4(4) . . ?
O14 Mo11 O31 167.4(3) . . ?
O26 Mo11 O7 156.5(4) . . ?
O26 Mo11 O6 90.5(3) . . ?
O26 Mo11 O8 87.3(3) . 3_665 ?
O26 Mo11 O31 70.4(3) . . ?
O11 Mo19 O11 87.1(4) . 2_655 ?
O11 Mo19 O16 91.4(3) . 3_665 ?
O11 Mo19 O26 156.6(3) . . ?
O11 Mo19 O26 85.5(3) 2_655 . ?
O11 Mo19 O31 87.9(3) . . ?
O11 Mo19 O31 85.8(3) 2_655 . ?
O16 Mo19 O11 156.5(3) 3_665 2_655 ?
O16 Mo19 O26 86.7(3) 3_665 . ?
O16 Mo19 O31 70.8(3) 3_665 . ?
O26 Mo19 O31 69.4(3) . . ?
O2 Mo19 O11 102.5(4) . 2_655 ?
O2 Mo19 O11 103.3(4) . . ?
O2 Mo19 O16 100.7(4) . 3_665 ?
O2 Mo19 O26 100.0(4) . . ?
O2 Mo19 O31 166.4(3) . . ?
O31 P2 O31 108.8(3) 3_665 2_655 ?
O31 P2 O31 108.8(3) 3_665 . ?
O31 P2 O31 108.8(3) 2_655 . ?
O1 P2 O31 110.1(3) . . ?
O1 P2 O31 110.1(3) . 3_665 ?
O1 P2 O31 110.1(3) . 2_655 ?
C2 S4 C46 101.6(5) . . ?
C2 S4 C1AA 106.0(6) . . ?
C1AA S4 C46 100.2(7) . . ?
Mo6 O4 Mo1 148.0(4) . . ?
Mo1 O7 Mo11 149.0(5) . . ?
Mo1 O13 Mo1 131.0(4) 2_655 . ?
Mo11 O6 Mo6 148.2(4) . . ?
Mo6 O8 Mo11 129.7(5) . 2_655 ?
Mo19 O11 Mo19 147.8(4) . 3_665 ?
Mo19 O16 Mo6 129.2(4) 2_655 . ?
Mo11 O26 Mo19 129.0(4) . . ?
Mo11 O31 Mo6 90.2(2) . 3_665 ?
Mo19 O31 Mo6 91.0(2) . 3_665 ?
Mo19 O31 Mo11 91.0(2) . . ?
P2 O31 Mo6 123.8(4) . 3_665 ?
P2 O31 Mo11 125.0(4) . . ?
P2 O31 Mo19 125.5(4) . . ?
Mo1 O1 Mo1 89.7(3) 3_665 . ?
Mo1 O1 Mo1 89.7(3) 2_655 . ?
Mo1 O1 Mo1 89.7(3) 2_655 3_665 ?
P2 O1 Mo1 125.5(2) . 2_655 ?
P2 O1 Mo1 125.5(2) . 3_665 ?
P2 O1 Mo1 125.5(2) . . ?
C0AA C2 S4 123.6(8) . . ?
C3 C2 S4 115.0(9) . . ?
C3 C2 C0AA 121.3(10) . . ?
C2 C0AA C1 117.4(10) . . ?
C4 C1 C0AA 121.5(12) . . ?
C5 C3 C2 119.0(12) . . ?
C1 C4 C5 119.1(12) . . ?
C1 C4 C2AA 121.1(15) . . ?
C5 C4 C2AA 119.9(15) . . ?
C4 C5 C3 121.7(12) . . ?

_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 1.087
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# 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_as_194
_database_code_depnum_ccdc_archive 'CCDC 1826915'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 P1, 3(C9 H13 O S)'
_chemical_formula_sum            'C27 H39 Mo12 O43 P S3'
_chemical_formula_weight         2330.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o s Mo'
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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.1657(6)
_cell_length_b                   20.1657(6)
_cell_length_c                   24.1757(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8514.0(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0800
_cell_measurement_theta_min      2.4470
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73238
_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_crystal_colour            ?
_exptl_crystal_density_diffrn    2.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5396
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.8736
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  69.00   1.00   72.50    --   26.84 -77.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004027000
_diffrn_orient_matrix_UB_12      -0.0102880000
_diffrn_orient_matrix_UB_13      -0.0280901000
_diffrn_orient_matrix_UB_21      0.0381004000
_diffrn_orient_matrix_UB_22      0.0305487000
_diffrn_orient_matrix_UB_23      -0.0027146000
_diffrn_orient_matrix_UB_31      0.0138827000
_diffrn_orient_matrix_UB_32      -0.0246244000
_diffrn_orient_matrix_UB_33      0.0081272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3831
_reflns_number_total             4083
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122

Alert level B

PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.82 eA-3
PLAT213_ALERT_2_B Atom O8 has ADP max/min Ratio ..... 4.1 prolat

discussion: Due to the poor quality of diffraction data and small unresolved disorders, alerts like Large Reported Max. (Positive) Residual Density and high ADP max/min Ratio were generated in cluster.
;
_refine_diff_density_max         4.820
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1506.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1797
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.68382(6) 0.44447(6) 0.74107(4) 0.0180(3) Uani 1 1 d . . .
Mo2 Mo 0.57611(6) 0.34972(6) 0.50168(4) 0.0188(3) Uani 1 1 d . . .
Mo3 Mo 0.57124(6) 0.44033(6) 0.62984(5) 0.0187(3) Uani 1 1 d . . .
Mo4 Mo 0.76932(6) 0.53651(6) 0.61739(5) 0.0194(3) Uani 1 1 d . . .
S6 S 0.6570(2) 0.7104(2) 0.55774(15) 0.0285(7) Uani 1 1 d . . .
O0AA O 0.8258(6) 0.6305(5) 0.6126(4) 0.026(2) Uani 1 1 d . . .
O1AA O 0.5230(6) 0.4871(6) 0.6271(4) 0.031(2) Uani 1 1 d . . .
O3 O 0.6875(6) 0.4886(6) 0.8004(4) 0.030(2) Uani 1 1 d . . .
O5 O 0.7445(6) 0.4040(6) 0.7525(6) 0.037(3) Uani 1 1 d . . .
O7 O 0.7529(6) 0.5265(7) 0.6981(4) 0.039(3) Uani 1 1 d . . .
O8 O 0.5771(7) 0.4169(6) 0.5514(4) 0.042(3) Uani 1 1 d . . .
O10 O 0.4982(7) 0.3400(6) 0.6371(4) 0.041(3) Uani 1 1 d . . .
O11 O 0.6014(6) 0.4553(7) 0.7024(5) 0.044(3) Uani 1 1 d . . .
O12 O 0.6744(6) 0.5285(8) 0.6125(5) 0.045(3) Uani 1 1 d . . .
O13 O 0.7694(8) 0.5019(7) 0.5481(5) 0.043(3) Uani 1 1 d . . .
O15 O 0.6697(6) 0.4063(6) 0.6437(5) 0.032(2) Uani 1 1 d . . .
P1 P 0.6667 0.3333 0.6219(2) 0.0134(10) Uani 1 3 d S . .
O4 O 0.6667 0.3333 0.5596(6) 0.029(4) Uani 1 3 d S . .
O2AA O 0.5227(6) 0.3518(6) 0.4507(4) 0.033(2) Uani 1 1 d . . .
O2 O 0.6735(6) 0.4120(6) 0.4765(6) 0.041(3) Uani 1 1 d . . .
C3 C 0.6864(8) 0.6691(9) 0.3982(6) 0.031(3) Uani 1 1 d . . .
H3 H 0.7105 0.6966 0.3664 0.037 Uiso 1 1 calc R . .
C4 C 0.6484(8) 0.5894(8) 0.3974(6) 0.024(3) Uani 1 1 d . . .
C5 C 0.6133(8) 0.5878(7) 0.4931(6) 0.025(3) Uani 1 1 d . . .
H5 H 0.5877 0.5611 0.5248 0.030 Uiso 1 1 calc R . .
C6 C 0.6110(9) 0.5485(8) 0.4459(5) 0.025(3) Uani 1 1 d . . .
H6 H 0.5849 0.4953 0.4459 0.030 Uiso 1 1 calc R . .
C7 C 0.6886(7) 0.7075(8) 0.4462(6) 0.025(3) Uani 1 1 d . . .
H7 H 0.7137 0.7607 0.4464 0.030 Uiso 1 1 calc R . .
C1AA C 0.6540(7) 0.6677(8) 0.4933(6) 0.023(3) Uani 1 1 d . . .
O1 O 0.6487(6) 0.5563(6) 0.3497(4) 0.033(2) Uani 1 1 d . . .
C0AA C 0.6131(9) 0.4745(9) 0.3488(6) 0.033(3) Uani 1 1 d . . .
H0AA H 0.6163 0.4579 0.3121 0.049 Uiso 1 1 calc R . .
H0AB H 0.5603 0.4523 0.3593 0.049 Uiso 1 1 calc R . .
H0AC H 0.6388 0.4584 0.3743 0.049 Uiso 1 1 calc R . .
C1 C 0.7521(9) 0.7429(10) 0.5800(7) 0.038(4) Uani 1 1 d . . .
H1A H 0.7573 0.6998 0.5905 0.056 Uiso 1 1 calc R . .
H1B H 0.7635 0.7764 0.6112 0.056 Uiso 1 1 calc R . .
H1C H 0.7870 0.7701 0.5504 0.056 Uiso 1 1 calc R . .
C2 C 0.6620(11) 0.7988(10) 0.5427(7) 0.042(4) Uani 1 1 d . . .
H2A H 0.7026 0.8270 0.5168 0.064 Uiso 1 1 calc R . .
H2B H 0.6718 0.8279 0.5762 0.064 Uiso 1 1 calc R . .
H2C H 0.6143 0.7893 0.5271 0.064 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 O3 1.671(9) . ?
Mo1 O5 1.974(10) 2_655 ?
Mo1 O5 1.798(10) . ?
Mo1 O7 1.859(11) . ?
Mo1 O11 2.011(10) . ?
Mo1 O15 2.448(11) . ?
Mo2 O8 1.805(10) . ?
Mo2 O13 1.969(10) 2_655 ?
Mo2 O4 2.451(9) . ?
Mo2 O2AA 1.651(9) . ?
Mo2 O2 2.005(11) 2_655 ?
Mo2 O2 1.828(11) . ?
Mo3 O1AA 1.660(9) . ?
Mo3 O8 1.971(10) . ?
Mo3 O10 1.820(11) . ?
Mo3 O11 1.832(12) . ?
Mo3 O12 1.992(11) . ?
Mo3 O15 2.425(10) . ?
Mo4 O0AA 1.657(9) . ?
Mo4 O7 1.972(10) . ?
Mo4 O10 1.969(10) 3_665 ?
Mo4 O12 1.842(11) . ?
Mo4 O13 1.815(11) . ?
Mo4 O15 2.461(11) . ?
S6 C1AA 1.766(14) . ?
S6 C1 1.773(15) . ?
S6 C2 1.772(17) . ?
O5 Mo1 1.974(10) 3_665 ?
O10 Mo4 1.969(10) 2_655 ?
O13 Mo2 1.969(10) 3_665 ?
O15 P1 1.537(10) . ?
P1 O15 1.537(10) 2_655 ?
P1 O15 1.537(10) 3_665 ?
P1 O4 1.505(16) . ?
O4 Mo2 2.451(9) 3_665 ?
O4 Mo2 2.451(9) 2_655 ?
O2 Mo2 2.005(11) 3_665 ?
C3 C4 1.39(2) . ?
C3 C7 1.38(2) . ?
C4 C6 1.415(18) . ?
C4 O1 1.332(17) . ?
C5 C6 1.377(18) . ?
C5 C1AA 1.395(18) . ?
C7 C1AA 1.367(19) . ?
O1 C0AA 1.433(19) . ?

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
O3 Mo1 O5 102.9(5) . 2_655 ?
O3 Mo1 O5 104.5(6) . . ?
O3 Mo1 O7 101.1(6) . . ?
O3 Mo1 O11 99.2(5) . . ?
O3 Mo1 O15 163.8(5) . . ?
O5 Mo1 O5 87.1(6) . 2_655 ?
O5 Mo1 O7 96.4(5) . . ?
O5 Mo1 O11 80.2(5) 2_655 . ?
O5 Mo1 O11 155.0(6) . . ?
O5 Mo1 O15 84.2(5) 2_655 . ?
O5 Mo1 O15 90.2(5) . . ?
O7 Mo1 O5 154.0(5) . 2_655 ?
O7 Mo1 O11 86.3(4) . . ?
O7 Mo1 O15 70.1(5) . . ?
O11 Mo1 O15 67.3(5) . . ?
O8 Mo2 O13 87.5(4) . 2_655 ?
O8 Mo2 O4 89.5(5) . . ?
O8 Mo2 O2 95.8(5) . . ?
O8 Mo2 O2 155.2(6) . 2_655 ?
O13 Mo2 O4 84.0(5) 2_655 . ?
O13 Mo2 O2 79.9(5) 2_655 2_655 ?
O2AA Mo2 O8 103.9(6) . . ?
O2AA Mo2 O13 100.9(6) . 2_655 ?
O2AA Mo2 O4 165.8(5) . . ?
O2AA Mo2 O2 103.0(6) . . ?
O2AA Mo2 O2 99.5(5) . 2_655 ?
O2 Mo2 O13 154.2(6) . 2_655 ?
O2 Mo2 O4 68.1(4) 2_655 . ?
O2 Mo2 O4 70.5(4) . . ?
O2 Mo2 O2 86.8(6) . 2_655 ?
O1AA Mo3 O8 102.7(5) . . ?
O1AA Mo3 O10 104.9(6) . . ?
O1AA Mo3 O11 100.7(6) . . ?
O1AA Mo3 O12 97.5(5) . . ?
O1AA Mo3 O15 163.9(5) . . ?
O8 Mo3 O12 81.4(5) . . ?
O8 Mo3 O15 84.8(5) . . ?
O10 Mo3 O8 86.5(4) . . ?
O10 Mo3 O11 96.2(5) . . ?
O10 Mo3 O12 156.4(6) . . ?
O10 Mo3 O15 89.7(5) . . ?
O11 Mo3 O8 154.9(6) . . ?
O11 Mo3 O12 86.7(5) . . ?
O11 Mo3 O15 70.3(5) . . ?
O12 Mo3 O15 69.2(4) . . ?
O0AA Mo4 O7 99.8(5) . . ?
O0AA Mo4 O10 102.5(5) . 3_665 ?
O0AA Mo4 O12 100.7(5) . . ?
O0AA Mo4 O13 104.1(6) . . ?
O0AA Mo4 O15 165.0(4) . . ?
O7 Mo4 O15 68.3(4) . . ?
O10 Mo4 O7 80.8(5) 3_665 . ?
O10 Mo4 O15 85.0(5) 3_665 . ?
O12 Mo4 O7 86.6(4) . . ?
O12 Mo4 O10 155.2(6) . 3_665 ?
O12 Mo4 O15 70.4(5) . . ?
O13 Mo4 O7 155.0(6) . . ?
O13 Mo4 O10 86.7(4) . 3_665 ?
O13 Mo4 O12 96.1(5) . . ?
O13 Mo4 O15 89.2(5) . . ?
C1AA S6 C1 102.4(7) . . ?
C1AA S6 C2 106.4(8) . . ?
C2 S6 C1 100.6(8) . . ?
Mo1 O5 Mo1 147.2(6) . 3_665 ?
Mo1 O7 Mo4 131.1(7) . . ?
Mo2 O8 Mo3 147.3(7) . . ?
Mo3 O10 Mo4 147.5(6) . 2_655 ?
Mo3 O11 Mo1 130.7(7) . . ?
Mo4 O12 Mo3 129.8(7) . . ?
Mo4 O13 Mo2 147.3(7) . 3_665 ?
Mo1 O15 Mo4 90.5(3) . . ?
Mo3 O15 Mo1 91.6(4) . . ?
Mo3 O15 Mo4 90.6(3) . . ?
P1 O15 Mo1 125.0(6) . . ?
P1 O15 Mo3 125.3(6) . . ?
P1 O15 Mo4 123.6(6) . . ?
O15 P1 O15 108.8(5) 3_665 . ?
O15 P1 O15 108.8(5) 2_655 . ?
O15 P1 O15 108.8(5) 3_665 2_655 ?
O4 P1 O15 110.1(5) . 3_665 ?
O4 P1 O15 110.1(5) . 2_655 ?
O4 P1 O15 110.1(5) . . ?
Mo2 O4 Mo2 90.6(4) 2_655 3_665 ?
Mo2 O4 Mo2 90.6(4) 2_655 . ?
Mo2 O4 Mo2 90.6(4) 3_665 . ?
P1 O4 Mo2 124.8(3) . . ?
P1 O4 Mo2 124.8(3) . 2_655 ?
P1 O4 Mo2 124.8(3) . 3_665 ?
Mo2 O2 Mo2 130.8(7) . 3_665 ?
C7 C3 C4 120.2(13) . . ?
C3 C4 C6 119.1(13) . . ?
O1 C4 C3 116.9(13) . . ?
O1 C4 C6 124.1(13) . . ?
C6 C5 C1AA 119.9(13) . . ?
C5 C6 C4 119.9(13) . . ?
C1AA C7 C3 120.4(13) . . ?
C5 C1AA S6 115.1(11) . . ?
C7 C1AA S6 124.4(11) . . ?
C7 C1AA C5 120.5(13) . . ?
C4 O1 C0AA 117.7(11) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_h4_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1826916'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 P, 3(C12 H19 O S)'
_chemical_formula_sum            'C36 H57 Mo12 O43 P S3'
_chemical_formula_weight         2456.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H114 Mo24 O86 P2 S6 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.4149(7)
_cell_length_b                   12.6395(6)
_cell_length_c                   23.2868(9)
_cell_angle_alpha                95.806(4)
_cell_angle_beta                 95.886(4)
_cell_angle_gamma                115.353(5)
_cell_volume                     3241.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      66.8960
_cell_measurement_theta_min      3.9400
_exptl_absorpt_coefficient_mu    20.380
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             2368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 3 0.0654
-7 2 7 0.0714
0 1 14 0.0358
0 -1 -14 0.0358
-8 2 3 0.0679
1 7 -2 0.0500
7 -7 -2 0.0699
8 -2 -3 0.0765
5 -7 6 0.0700
-4 1 -11 0.0459
0 -5 12 0.0577
4 1 -14 0.0295

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0065 -7.0011 3.0090 -0.0677 0.3756 0.8653
-6.9929 2.0036 7.0176 -0.1656 0.9060 -0.2320
0.0252 1.0036 13.9951 0.8335 0.4530 -0.2274
-0.0252 -1.0036 -13.9951 -0.8335 -0.4530 0.2274
-8.0007 2.0028 3.0218 -0.4845 0.8708 -0.1930
1.0093 7.0012 -2.0125 0.2153 -0.4458 -0.8827
6.9930 -7.0037 -2.0119 0.2804 -0.5373 0.8295
8.0007 -2.0028 -3.0218 0.4845 -0.8708 0.1930
5.0042 -7.0014 5.9925 0.5562 -0.0458 0.7925
-4.0214 0.9984 -10.9860 -0.9560 -0.0035 -0.0065
0.0119 -4.9984 12.0040 0.5145 0.6144 0.5471
3.9827 0.9961 -14.0106 -0.4032 -0.9516 -0.0669

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21623
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 102.00   1.00    1.00    --   25.51  57.00  60.00   97
  2  ω    100.00 149.00   1.00    1.00    --   66.75 111.00 120.00   49
  3  ω    114.00 147.00   1.00    1.00    --   66.75 111.00  30.00   33
  4  ω    110.00 150.00   1.00    1.00    --   66.75 111.00 -30.00   40
  5  ω    110.00 176.00   1.00    2.50    --  108.00 104.00 -60.00   66
  6  ω    153.00 178.00   1.00    2.50    --  108.00  32.00 -30.00   25
  7  ω    116.00 143.00   1.00    2.50    --  108.00  32.00 -30.00   27
  8  ω    102.00 178.00   1.00    2.50    --  108.00 104.00-120.00   76
  9  ω    102.00 174.00   1.00    2.50    --  108.00 104.00   0.00   72
 10  ω    103.00 142.00   1.00    1.00    --   66.75 121.00  73.00   39
 11  ω     99.00 178.00   1.00    2.50    --  108.00 138.00 120.00   79
 12  ω     95.00 171.00   1.00    2.50    --  108.00  32.00  90.00   76
 13  ω     87.00 154.00   1.00    2.50    --  108.00 -89.00 -60.00   67
 14  ω    103.00 157.00   1.00    2.50    --  108.00 -89.00-150.00   54
 15  ω     75.00 111.00   1.00    2.50    --  108.00-104.00-180.00   36
 16  ω     67.00 122.00   1.00    2.50    --  108.00-128.00 -48.26   55
 17  ω     43.00 111.00   1.00    1.00    --   66.75 -45.00   0.00   68
 18  ω     74.00 108.00   1.00    2.50    --  108.00-104.00 120.00   34
 19  ω     40.00  98.00   1.00    2.50    --  108.00-104.00  90.00   58
 20  ω     29.00  68.00   1.00    2.50    --  108.00-104.00 120.00   39
 21  ω    -11.00  16.00   1.00    1.00    --   66.75 -45.00   0.00   27
 22  ω     34.00  70.00   1.00    2.50    --  108.00 -89.00 -60.00   36
 23  ω     29.00  56.00   1.00    2.50    --  108.00-128.00 -48.26   27
 24  ω     25.00  91.00   1.00    2.50    --  108.00 -89.00-150.00   66
 25  ω     24.00  58.00   1.00    2.50    --  108.00-104.00-180.00   34
 26  ω     12.00 112.00   1.00    1.00    --   66.75-111.00-180.00  100
 27  ω     50.00  88.00   1.00    2.50    --  108.00  32.00 -30.00   38
 28  ω     66.00 175.00   1.00    2.50    --  108.00  32.00   0.00  109
 29  ω    102.00 177.00   1.00    2.50    --  108.00 104.00 -90.00   75
 30  ω     62.00 112.00   1.00    1.00    --   66.75  61.00-180.00   50
 31  ω     57.00 149.00   1.00    1.00    --   66.75 178.00-150.00   92
 32  ω     65.00 178.00   1.00    2.50    --  108.00  77.00  30.00  113
 33  ω     44.00  80.00   1.00    2.50    --  108.00  32.00  90.00   36
 34  ω     33.00 112.00   1.00    1.00    --   66.75  61.00  60.00   79
 35  ω    -12.00  81.00   1.00    1.00    --   25.51  77.00 -60.00   93
 36  ω     -7.00 150.00   1.00    1.00    --   66.75  15.00 -30.00  157
 37  ω    -16.00  79.00   1.00    1.00    --   25.51  77.00-180.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0905917000
_diffrn_orient_matrix_UB_12      0.0340580000
_diffrn_orient_matrix_UB_13      0.0569529000
_diffrn_orient_matrix_UB_21      -0.1051174000
_diffrn_orient_matrix_UB_22      -0.0383785000
_diffrn_orient_matrix_UB_23      0.0353072000
_diffrn_orient_matrix_UB_31      -0.0102824000
_diffrn_orient_matrix_UB_32      -0.1266549000
_diffrn_orient_matrix_UB_33      -0.0071504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9819
_reflns_number_total             11367
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122

Alert level B

PLAT430_ALERT_2_B Short Inter D...A Contact O12 ..O12 2.81 Ang.

discussion: Short Inter D...A Contact might have arisen due to less intensely scattered oxygen atoms of cluster
;
_refine_diff_density_max         4.066
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+6.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo1 Mo 0.11701(5) 0.68936(4) 0.12685(2) 0.01824(12) Uani 1 d . . .
Mo2 Mo 0.09050(5) 0.58855(5) 0.42013(2) 0.01963(12) Uani 1 d . . .
Mo3 Mo -0.12605(5) 0.38899(4) 0.30964(2) 0.01841(12) Uani 1 d . . .
Mo4 Mo 0.34149(5) 0.61033(5) 0.20561(2) 0.01843(12) Uani 1 d . . .
Mo5 Mo -0.11480(5) 0.66289(5) 0.34896(2) 0.01994(12) Uani 1 d . . .
Mo6 Mo -0.08257(5) 0.42003(4) 0.15567(2) 0.01817(12) Uani 1 d . . .
Mo7 Mo -0.12762(5) 0.66671(5) 0.18930(2) 0.02009(12) Uani 1 d . . .
Mo8 Mo 0.13759(5) 0.37027(4) 0.25596(2) 0.01832(12) Uani 1 d . . .
Mo9 Mo 0.35235(5) 0.90676(4) 0.24733(2) 0.02039(12) Uani 1 d . . .
Mo10 Mo 0.35371(5) 0.60661(5) 0.35294(2) 0.01941(12) Uani 1 d . . .
Mo11 Mo 0.30901(5) 0.87741(5) 0.38820(2) 0.02158(12) Uani 1 d . . .
Mo12 Mo 0.10736(5) 0.92303(4) 0.29442(2) 0.02097(12) Uani 1 d . . .
P13 P 0.11331(14) 0.64279(13) 0.27414(6) 0.0162(3) Uani 1 d . . .
S14 S 0.20540(17) 0.41053(16) 0.05410(7) 0.0274(3) Uani 1 d . . .
S15 S 0.43042(16) 0.32380(17) 0.25962(8) 0.0310(4) Uani 1 d . . .
C54 C 0.1430(8) 0.9364(8) 0.5770(4) 0.041(2) Uani 1 d . . .
C57 C 0.0971(7) 0.8173(8) 0.5625(3) 0.0371(18) Uani 1 d . . .
H57 H 0.1481 0.7807 0.5638 0.044 Uiso 1 calc . . R
C72 C -0.1026(7) 0.8016(7) 0.5440(3) 0.0283(15) Uani 1 d . . .
C85 C -0.0248(7) 0.7509(7) 0.5457(3) 0.0313(16) Uani 1 d . . .
H85 H -0.0555 0.6691 0.5351 0.038 Uiso 1 calc . . R
O1CA O -0.2362(5) 0.7009(5) 0.1613(2) 0.0292(11) Uani 1 d . . .
O9AA O -0.0051(4) 0.8095(4) 0.3409(2) 0.0244(10) Uani 1 d . . .
O0BA O 0.4609(5) 1.0128(5) 0.2203(2) 0.0301(11) Uani 1 d . . .
O5 O 0.1195(5) 0.2312(4) 0.2377(2) 0.0261(10) Uani 1 d . . .
O1BA O 0.2625(4) 0.4333(4) 0.3180(2) 0.0224(9) Uani 1 d . . .
O2BA O 0.2131(4) 0.5629(4) 0.39470(19) 0.0219(9) Uani 1 d . . .
O3BA O 0.0136(4) 0.3547(4) 0.29491(19) 0.0221(9) Uani 1 d . . .
O4BA O 0.3862(4) 0.7801(4) 0.2352(2) 0.0220(9) Uani 1 d . . .
O0AA O 0.1935(4) 0.7590(4) 0.41748(19) 0.0219(9) Uani 1 d . . .
O1AA O -0.1631(4) 0.6375(4) 0.2615(2) 0.0241(10) Uani 1 d . . .
O2AA O -0.2325(4) 0.2534(4) 0.3160(2) 0.0278(10) Uani 1 d . . .
O3AA O 0.0044(4) 0.5143(4) 0.10467(18) 0.0202(9) Uani 1 d . . .
O15 O 0.4584(4) 0.5993(4) 0.4019(2) 0.0284(10) Uani 1 d . . .
O4AA O 0.2432(4) 0.9842(4) 0.2594(2) 0.0244(10) Uani 1 d . . .
O5AA O -0.0376(4) 0.6468(4) 0.41633(19) 0.0230(9) Uani 1 d . . .
O6AA O -0.1776(4) 0.2959(4) 0.1095(2) 0.0272(10) Uani 1 d . . .
O8AA O 0.0707(5) 1.0355(4) 0.3044(2) 0.0302(11) Uani 1 d . . .
S1 S 0.3050(2) 1.01655(18) 0.59660(9) 0.0390(4) Uani 1 d . . .
O5BA O 0.0389(4) 0.6169(4) 0.21267(18) 0.0187(9) Uani 1 d . . .
O6BA O 0.0278(4) 0.5936(4) 0.31778(19) 0.0201(9) Uani 1 d . . .
O3 O 0.1482(4) 0.7160(4) 0.05953(19) 0.0246(10) Uani 1 d . . .
O7BA O 0.2241(4) 0.8235(4) 0.1749(2) 0.0232(9) Uani 1 d . . .
O8BA O 0.0344(4) 0.3816(4) 0.18631(19) 0.0209(9) Uani 1 d . . .
O7 O 0.3750(4) 0.7592(4) 0.3709(2) 0.0231(9) Uani 1 d . . .
O8 O 0.2650(4) 0.4493(4) 0.2056(2) 0.0230(9) Uani 1 d . . .
O9 O 0.2308(4) 0.6208(4) 0.1511(2) 0.0215(9) Uani 1 d . . .
O10 O -0.0328(4) 0.4392(4) 0.39001(19) 0.0228(9) Uani 1 d . . .
O11 O -0.0197(4) 0.7127(4) 0.12750(19) 0.0221(9) Uani 1 d . . .
O12 O 0.1135(5) 0.5846(4) 0.4915(2) 0.0267(10) Uani 1 d . . .
O13 O 0.4335(5) 0.0463(5) 0.0419(2) 0.0320(11) Uani 1 d . . .
O14 O -0.2284(5) 0.6865(4) 0.3719(2) 0.0289(11) Uani 1 d . . .
O16 O 0.4252(4) 0.6251(4) 0.28668(19) 0.0213(9) Uani 1 d . . .
O17 O -0.1985(4) 0.4841(4) 0.3312(2) 0.0238(10) Uani 1 d . . .
O18 O 0.4083(4) 0.9500(4) 0.3265(2) 0.0257(10) Uani 1 d . . .
O19 O -0.0005(4) 0.8250(4) 0.2305(2) 0.0229(9) Uani 1 d . . .
O20 O 0.1881(4) 0.7769(4) 0.29246(19) 0.0209(9) Uani 1 d . . .
C19 C -0.0549(8) 0.9257(7) 0.5605(3) 0.0372(18) Uani 1 d . . .
H19 H -0.1062 0.9620 0.5603 0.045 Uiso 1 calc . . R
O9BA O -0.1820(4) 0.5115(4) 0.1527(2) 0.0232(9) Uani 1 d . . .
O0CA O 0.1979(4) 0.5831(4) 0.27210(18) 0.0186(9) Uani 1 d . . .
O4 O -0.1467(4) 0.3915(4) 0.2305(2) 0.0226(9) Uani 1 d . . .
O6 O 0.4550(4) 0.6231(4) 0.1687(2) 0.0262(10) Uani 1 d . . .
C9AA C 0.3275(7) 0.1589(7) 0.1643(3) 0.0307(15) Uani 1 d . . .
H9AA H 0.2565 0.1488 0.1781 0.037 Uiso 1 calc . . R
C5AA C 0.4363(7) 0.2411(7) 0.1947(3) 0.0298(15) Uani 1 d . . .
C1AA C 0.5550(7) 0.4679(6) 0.2647(4) 0.0324(16) Uani 1 d . . .
H1AA H 0.6286 0.4601 0.2650 0.049 Uiso 1 calc . . GR
H1AB H 0.5601 0.5170 0.3001 0.049 Uiso 1 calc . . GR
H1AC H 0.5427 0.5036 0.2317 0.049 Uiso 1 calc . . GR
C0AA C 0.4828(7) 0.2659(6) 0.3186(3) 0.0317(16) Uani 1 d . . .
H0AA H 0.4285 0.1825 0.3164 0.038 Uiso 1 calc . . R
H0AB H 0.5624 0.2727 0.3146 0.038 Uiso 1 calc . . R
C6AA C 0.5434(7) 0.2547(7) 0.1755(3) 0.0322(16) Uani 1 d . . .
H6AA H 0.6174 0.3084 0.1975 0.039 Uiso 1 calc . . R
O7AA O -0.2237(5) 0.7422(5) 0.5277(3) 0.0393(13) Uani 1 d . . .
C10 C 0.5393(6) 0.1889(6) 0.1244(3) 0.0288(15) Uani 1 d . . .
H10 H 0.6105 0.1994 0.1109 0.035 Uiso 1 calc . . R
C2AA C 0.3228(6) 0.0905(7) 0.1129(3) 0.0278(15) Uani 1 d . . .
H2AA H 0.2488 0.0342 0.0922 0.033 Uiso 1 calc . . R
C20 C 0.0693(9) 0.9934(7) 0.5770(4) 0.042(2) Uani 1 d . . .
H20 H 0.1021 1.0753 0.5878 0.051 Uiso 1 calc . . R
O2CA O 0.4060(5) 0.9637(5) 0.4478(2) 0.0328(11) Uani 1 d . . .
O2 O 0.2213(4) 0.9596(4) 0.3698(2) 0.0253(10) Uani 1 d . . .
C8AA C 0.4237(7) 0.4096(6) 0.0616(3) 0.0304(16) Uani 1 d . . .
H8AA H 0.4408 0.4575 0.0976 0.036 Uiso 1 calc . . R
C4AA C 0.3698(7) 0.2656(7) -0.0470(3) 0.0282(15) Uani 1 d . . .
H4AA H 0.3521 0.2176 -0.0830 0.034 Uiso 1 calc . . R
C14 C 0.2851(7) 0.2988(7) -0.0277(3) 0.0279(15) Uani 1 d . . .
H14 H 0.2105 0.2746 -0.0510 0.033 Uiso 1 calc . . R
C15 C 0.3126(7) 0.3685(6) 0.0266(3) 0.0257(14) Uani 1 d . . .
C3AA C 0.4286(7) 0.1060(6) 0.0925(3) 0.0258(14) Uani 1 d . . .
C11 C 0.4885(10) 0.3331(8) 0.3778(4) 0.046(2) Uani 1 d . . .
H11A H 0.5583 0.4100 0.3842 0.055 Uiso 1 calc . . R
H11B H 0.4171 0.3466 0.3770 0.055 Uiso 1 calc . . R
C13 C 0.6060(9) 0.2470(9) 0.4347(4) 0.051(2) Uani 1 d . . .
H13A H 0.6034 0.1977 0.3999 0.076 Uiso 1 calc . . GR
H13B H 0.6071 0.2076 0.4678 0.076 Uiso 1 calc . . GR
H13C H 0.6775 0.3210 0.4403 0.076 Uiso 1 calc . . GR
C17 C 0.4965(9) 0.2697(9) 0.4288(4) 0.044(2) Uani 1 d . . .
H17A H 0.4984 0.3173 0.4647 0.053 Uiso 1 calc . . R
H17B H 0.4247 0.1947 0.4237 0.053 Uiso 1 calc . . R
O1 O 0.5711(5) 0.2781(5) -0.0270(3) 0.0375(12) Uani 1 d . . .
C0BA C 0.1674(7) 0.4845(6) -0.0003(3) 0.0285(15) Uani 1 d . . .
H0BA H 0.2341 0.5607 0.0007 0.043 Uiso 1 calc . . GR
H0BB H 0.0977 0.4948 0.0073 0.043 Uiso 1 calc . . GR
H0BC H 0.1501 0.4378 -0.0382 0.043 Uiso 1 calc . . GR
C1BA C 0.0681(7) 0.2721(7) 0.0430(3) 0.0309(15) Uani 1 d . . .
H1BA H 0.0018 0.2876 0.0532 0.037 Uiso 1 calc . . R
H1BB H 0.0480 0.2363 0.0022 0.037 Uiso 1 calc . . R
C4 C 0.5414(7) 0.1898(7) -0.0781(4) 0.0337(17) Uani 1 d . . .
H4A H 0.5189 0.2176 -0.1120 0.051 Uiso 1 calc . . GR
H4B H 0.4753 0.1173 -0.0733 0.051 Uiso 1 calc . . GR
H4C H 0.6103 0.1758 -0.0829 0.051 Uiso 1 calc . . GR
C5 C 0.5092(7) 0.3779(7) 0.0419(3) 0.0310(15) Uani 1 d . . .
H5 H 0.5849 0.4055 0.0646 0.037 Uiso 1 calc . . R
C6 C 0.0852(7) 0.1883(7) 0.0803(3) 0.0334(16) Uani 1 d . . .
H6A H 0.1155 0.2280 0.1205 0.040 Uiso 1 calc . . R
H6B H 0.1444 0.1649 0.0668 0.040 Uiso 1 calc . . R
C8 C 0.4821(6) 0.3048(6) -0.0118(3) 0.0272(15) Uani 1 d . . .
C7AA C 0.3223(7) -0.0311(7) 0.0049(3) 0.0359(17) Uani 1 d . . .
H7AA H 0.3382 -0.0703 -0.0283 0.054 Uiso 1 calc . . GR
H7AB H 0.2818 0.0141 -0.0081 0.054 Uiso 1 calc . . GR
H7AC H 0.2720 -0.0892 0.0263 0.054 Uiso 1 calc . . GR
C5BA C -0.0332(7) 0.0793(8) 0.0774(4) 0.0389(18) Uani 1 d . . .
H5BA H -0.0627 0.0399 0.0371 0.047 Uiso 1 calc . . R
H5BB H -0.0924 0.1036 0.0902 0.047 Uiso 1 calc . . R
C3BA C -0.0208(8) -0.0093(8) 0.1158(4) 0.044(2) Uani 1 d . . .
H3BA H 0.0398 -0.0313 0.1043 0.066 Uiso 1 calc . . GR
H3BB H -0.0968 -0.0788 0.1109 0.066 Uiso 1 calc . . GR
H3BC H 0.0021 0.0273 0.1562 0.066 Uiso 1 calc . . GR
C2BA C -0.2749(8) 0.6156(8) 0.5108(5) 0.051(2) Uani 1 d . . .
H2BA H -0.2373 0.5974 0.4797 0.076 Uiso 1 calc . . GR
H2BB H -0.3601 0.5847 0.4976 0.076 Uiso 1 calc . . GR
H2BC H -0.2614 0.5804 0.5437 0.076 Uiso 1 calc . . GR
C4BA C 0.3250(8) 1.0975(8) 0.6682(4) 0.0412(19) Uani 1 d . . .
H4BA H 0.4099 1.1509 0.6812 0.049 Uiso 1 calc . . R
H4BB H 0.2805 1.1444 0.6667 0.049 Uiso 1 calc . . R
C6BA C 0.2797(9) 1.0106(8) 0.7108(4) 0.048(2) Uani 1 d . . .
H6BA H 0.1952 0.9574 0.6967 0.058 Uiso 1 calc . . R
H6BB H 0.3237 0.9630 0.7107 0.058 Uiso 1 calc . . R
C1 C 0.2922(9) 1.0668(8) 0.7729(4) 0.044(2) Uani 1 d . . .
H1A H 0.2428 1.1090 0.7743 0.052 Uiso 1 calc . . R
H1B H 0.3756 1.1236 0.7869 0.052 Uiso 1 calc . . R
C2 C 0.3459(8) 1.1287(8) 0.5511(4) 0.046(2) Uani 1 d . . .
H2A H 0.3298 1.0923 0.5109 0.069 Uiso 1 calc . . GR
H2B H 0.4303 1.1817 0.5619 0.069 Uiso 1 calc . . GR
H2C H 0.2994 1.1722 0.5560 0.069 Uiso 1 calc . . GR
C3 C 0.2528(10) 0.9726(11) 0.8120(5) 0.063(3) Uani 1 d . . .
H3A H 0.1723 0.9132 0.7964 0.095 Uiso 1 calc . . GR
H3B H 0.2542 1.0083 0.8507 0.095 Uiso 1 calc . . GR
H3C H 0.3069 0.9365 0.8138 0.095 Uiso 1 calc . . GR


_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 O3AA 2.022(5) . ?
Mo1 O5BA 2.404(4) . ?
Mo1 O3 1.685(4) . ?
Mo1 O7BA 1.810(5) . ?
Mo1 O9 2.013(5) . ?
Mo1 O11 1.845(5) . ?
Mo2 O2BA 1.828(5) . ?
Mo2 O0AA 1.991(4) . ?
Mo2 O5AA 2.017(5) . ?
Mo2 O6BA 2.446(4) . ?
Mo2 O10 1.854(5) . ?
Mo2 O12 1.667(5) . ?
Mo3 O3BA 2.011(5) . ?
Mo3 O2AA 1.690(5) . ?
Mo3 O6BA 2.443(4) . ?
Mo3 O10 1.983(5) . ?
Mo3 O17 1.845(5) . ?
Mo3 O4 1.840(5) . ?
Mo4 O4BA 1.998(5) . ?
Mo4 O8 1.840(5) . ?
Mo4 O9 1.829(5) . ?
Mo4 O16 2.010(4) . ?
Mo4 O0CA 2.417(4) . ?
Mo4 O6 1.684(5) . ?
Mo5 O9AA 1.813(5) . ?
Mo5 O1AA 2.016(5) . ?
Mo5 O5AA 1.829(5) . ?
Mo5 O6BA 2.426(4) . ?
Mo5 O14 1.687(5) . ?
Mo5 O17 2.017(5) . ?
Mo6 O3AA 1.856(4) . ?
Mo6 O6AA 1.680(5) . ?
Mo6 O5BA 2.436(4) . ?
Mo6 O8BA 1.821(5) . ?
Mo6 O9BA 2.021(5) . ?
Mo6 O4 1.991(5) . ?
Mo7 O1CA 1.675(5) . ?
Mo7 O1AA 1.815(5) . ?
Mo7 O5BA 2.433(4) . ?
Mo7 O11 2.025(5) . ?
Mo7 O19 2.002(5) . ?
Mo7 O9BA 1.855(5) . ?
Mo8 O5 1.677(5) . ?
Mo8 O1BA 1.838(5) . ?
Mo8 O3BA 1.815(5) . ?
Mo8 O8BA 2.017(5) . ?
Mo8 O8 2.034(5) . ?
Mo8 O0CA 2.439(4) . ?
Mo9 O0BA 1.676(5) . ?
Mo9 O4BA 1.824(5) . ?
Mo9 O4AA 2.008(5) . ?
Mo9 O7BA 2.035(5) . ?
Mo9 O18 1.842(5) . ?
Mo9 O20 2.425(4) . ?
Mo10 O1BA 2.018(5) . ?
Mo10 O2BA 1.982(5) . ?
Mo10 O15 1.679(5) . ?
Mo10 O7 1.828(5) . ?
Mo10 O16 1.844(4) . ?
Mo10 O0CA 2.454(4) . ?
Mo11 O0AA 1.824(4) . ?
Mo11 O7 2.015(5) . ?
Mo11 O18 2.021(5) . ?
Mo11 O20 2.438(4) . ?
Mo11 O2CA 1.671(5) . ?
Mo11 O2 1.848(5) . ?
Mo12 O9AA 2.021(5) . ?
Mo12 O4AA 1.844(5) . ?
Mo12 O8AA 1.670(5) . ?
Mo12 O19 1.829(5) . ?
Mo12 O20 2.448(4) . ?
Mo12 O2 2.015(5) . ?
P13 O5BA 1.544(4) . ?
P13 O6BA 1.527(5) . ?
P13 O20 1.531(4) . ?
P13 O0CA 1.535(4) . ?
S14 C15 1.782(7) . ?
S14 C0BA 1.788(7) . ?
S14 C1BA 1.816(8) . ?
S15 C5AA 1.774(8) . ?
S15 C1AA 1.797(8) . ?
S15 C0AA 1.809(7) . ?
C54 C57 1.352(12) . ?
C54 S1 1.803(9) . ?
C54 C20 1.387(13) . ?
C57 C85 1.367(11) . ?
C72 C85 1.369(11) . ?
C72 C19 1.412(11) . ?
C72 O7AA 1.351(9) . ?
S1 C4BA 1.799(9) . ?
S1 C2 1.785(10) . ?
O13 C3AA 1.354(9) . ?
O13 C7AA 1.427(9) . ?
C19 C20 1.393(13) . ?
C9AA C5AA 1.363(11) . ?
C9AA C2AA 1.385(11) . ?
C5AA C6AA 1.392(11) . ?
C0AA C11 1.523(11) . ?
C6AA C10 1.365(11) . ?
O7AA C2BA 1.438(11) . ?
C10 C3AA 1.392(10) . ?
C2AA C3AA 1.384(10) . ?
C8AA C15 1.380(10) . ?
C8AA C5 1.388(11) . ?
C4AA C14 1.386(10) . ?
C4AA C8 1.397(10) . ?
C14 C15 1.386(10) . ?
C11 C17 1.516(12) . ?
C13 C17 1.501(13) . ?
O1 C4 1.444(10) . ?
O1 C8 1.356(9) . ?
C1BA C6 1.504(10) . ?
C5 C8 1.394(11) . ?
C6 C5BA 1.514(11) . ?
C5BA C3BA 1.550(12) . ?
C4BA C6BA 1.521(13) . ?
C6BA C1 1.509(12) . ?
C1 C3 1.516(13) . ?

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
O3AA Mo1 O5BA 71.80(16) . . ?
O3 Mo1 O3AA 97.5(2) . . ?
O3 Mo1 O5BA 168.7(2) . . ?
O3 Mo1 O7BA 104.1(2) . . ?
O3 Mo1 O9 100.9(2) . . ?
O3 Mo1 O11 101.4(2) . . ?
O7BA Mo1 O3AA 156.04(19) . . ?
O7BA Mo1 O5BA 87.11(18) . . ?
O7BA Mo1 O9 85.74(19) . . ?
O7BA Mo1 O11 98.9(2) . . ?
O9 Mo1 O3AA 80.00(18) . . ?
O9 Mo1 O5BA 81.16(17) . . ?
O11 Mo1 O3AA 86.73(19) . . ?
O11 Mo1 O5BA 74.92(17) . . ?
O11 Mo1 O9 155.31(19) . . ?
O2BA Mo2 O0AA 85.72(19) . . ?
O2BA Mo2 O5AA 155.33(19) . . ?
O2BA Mo2 O6BA 86.09(17) . . ?
O2BA Mo2 O10 96.8(2) . . ?
O0AA Mo2 O5AA 80.72(19) . . ?
O0AA Mo2 O6BA 80.54(17) . . ?
O5AA Mo2 O6BA 71.46(16) . . ?
O10 Mo2 O0AA 153.82(19) . . ?
O10 Mo2 O5AA 86.8(2) . . ?
O10 Mo2 O6BA 73.68(17) . . ?
O12 Mo2 O2BA 102.4(2) . . ?
O12 Mo2 O0AA 101.5(2) . . ?
O12 Mo2 O5AA 100.5(2) . . ?
O12 Mo2 O6BA 171.4(2) . . ?
O12 Mo2 O10 103.4(2) . . ?
O3BA Mo3 O6BA 81.92(17) . . ?
O2AA Mo3 O3BA 101.8(2) . . ?
O2AA Mo3 O6BA 170.5(2) . . ?
O2AA Mo3 O10 100.0(2) . . ?
O2AA Mo3 O17 101.6(2) . . ?
O2AA Mo3 O4 103.4(2) . . ?
O10 Mo3 O3BA 80.68(18) . . ?
O10 Mo3 O6BA 71.78(17) . . ?
O17 Mo3 O3BA 155.2(2) . . ?
O17 Mo3 O6BA 73.69(18) . . ?
O17 Mo3 O10 87.5(2) . . ?
O4 Mo3 O3BA 84.67(19) . . ?
O4 Mo3 O6BA 85.56(18) . . ?
O4 Mo3 O10 154.4(2) . . ?
O4 Mo3 O17 97.6(2) . . ?
O4BA Mo4 O16 80.34(19) . . ?
O4BA Mo4 O0CA 80.67(17) . . ?
O8 Mo4 O4BA 154.87(19) . . ?
O8 Mo4 O16 87.11(19) . . ?
O8 Mo4 O0CA 74.73(17) . . ?
O9 Mo4 O4BA 85.06(19) . . ?
O9 Mo4 O8 98.4(2) . . ?
O9 Mo4 O16 155.56(19) . . ?
O9 Mo4 O0CA 86.64(18) . . ?
O16 Mo4 O0CA 71.77(16) . . ?
O6 Mo4 O4BA 101.5(2) . . ?
O6 Mo4 O8 101.8(2) . . ?
O6 Mo4 O9 103.4(2) . . ?
O6 Mo4 O16 98.7(2) . . ?
O6 Mo4 O0CA 169.81(19) . . ?
O9AA Mo5 O1AA 85.5(2) . . ?
O9AA Mo5 O5AA 98.8(2) . . ?
O9AA Mo5 O6BA 86.27(18) . . ?
O9AA Mo5 O17 154.86(19) . . ?
O1AA Mo5 O6BA 80.13(17) . . ?
O1AA Mo5 O17 79.42(19) . . ?
O5AA Mo5 O1AA 154.23(19) . . ?
O5AA Mo5 O6BA 74.86(17) . . ?
O5AA Mo5 O17 86.8(2) . . ?
O14 Mo5 O9AA 103.6(2) . . ?
O14 Mo5 O1AA 100.8(2) . . ?
O14 Mo5 O5AA 102.8(2) . . ?
O14 Mo5 O6BA 170.1(2) . . ?
O14 Mo5 O17 99.0(2) . . ?
O17 Mo5 O6BA 71.45(17) . . ?
O3AA Mo6 O5BA 73.66(17) . . ?
O3AA Mo6 O9BA 86.51(19) . . ?
O3AA Mo6 O4 154.29(19) . . ?
O6AA Mo6 O3AA 101.5(2) . . ?
O6AA Mo6 O5BA 170.1(2) . . ?
O6AA Mo6 O8BA 102.8(2) . . ?
O6AA Mo6 O9BA 99.5(2) . . ?
O6AA Mo6 O4 102.5(2) . . ?
O8BA Mo6 O3AA 97.2(2) . . ?
O8BA Mo6 O5BA 86.46(17) . . ?
O8BA Mo6 O9BA 156.11(19) . . ?
O8BA Mo6 O4 86.33(19) . . ?
O9BA Mo6 O5BA 71.87(17) . . ?
O4 Mo6 O5BA 81.18(17) . . ?
O4 Mo6 O9BA 80.63(18) . . ?
O1CA Mo7 O1AA 103.1(2) . . ?
O1CA Mo7 O5BA 169.9(2) . . ?
O1CA Mo7 O11 99.1(2) . . ?
O1CA Mo7 O19 102.0(2) . . ?
O1CA Mo7 O9BA 102.0(2) . . ?
O1AA Mo7 O5BA 86.87(18) . . ?
O1AA Mo7 O11 155.73(19) . . ?
O1AA Mo7 O19 85.7(2) . . ?
O1AA Mo7 O9BA 98.7(2) . . ?
O11 Mo7 O5BA 71.39(16) . . ?
O19 Mo7 O5BA 80.10(17) . . ?
O19 Mo7 O11 80.16(18) . . ?
O9BA Mo7 O5BA 74.53(17) . . ?
O9BA Mo7 O11 86.06(19) . . ?
O9BA Mo7 O19 153.92(19) . . ?
O5 Mo8 O1BA 103.6(2) . . ?
O5 Mo8 O3BA 104.6(2) . . ?
O5 Mo8 O8BA 100.2(2) . . ?
O5 Mo8 O8 97.6(2) . . ?
O5 Mo8 O0CA 168.6(2) . . ?
O1BA Mo8 O8BA 153.46(19) . . ?
O1BA Mo8 O8 86.12(19) . . ?
O1BA Mo8 O0CA 74.33(17) . . ?
O3BA Mo8 O1BA 99.3(2) . . ?
O3BA Mo8 O8BA 85.66(19) . . ?
O3BA Mo8 O8 155.11(19) . . ?
O3BA Mo8 O0CA 86.81(18) . . ?
O8BA Mo8 O8 79.32(18) . . ?
O8BA Mo8 O0CA 79.98(16) . . ?
O8 Mo8 O0CA 71.19(16) . . ?
O0BA Mo9 O4BA 103.5(2) . . ?
O0BA Mo9 O4AA 99.9(2) . . ?
O0BA Mo9 O7BA 101.5(2) . . ?
O0BA Mo9 O18 101.8(2) . . ?
O0BA Mo9 O20 171.4(2) . . ?
O4BA Mo9 O4AA 154.2(2) . . ?
O4BA Mo9 O7BA 85.15(19) . . ?
O4BA Mo9 O18 98.1(2) . . ?
O4BA Mo9 O20 84.96(18) . . ?
O4AA Mo9 O7BA 79.85(19) . . ?
O4AA Mo9 O20 72.02(17) . . ?
O7BA Mo9 O20 80.50(17) . . ?
O18 Mo9 O4AA 87.2(2) . . ?
O18 Mo9 O7BA 154.9(2) . . ?
O18 Mo9 O20 75.08(18) . . ?
O1BA Mo10 O0CA 71.23(16) . . ?
O2BA Mo10 O1BA 80.97(19) . . ?
O2BA Mo10 O0CA 80.41(16) . . ?
O15 Mo10 O1BA 99.1(2) . . ?
O15 Mo10 O2BA 102.5(2) . . ?
O15 Mo10 O7 103.7(2) . . ?
O15 Mo10 O16 102.4(2) . . ?
O15 Mo10 O0CA 169.5(2) . . ?
O7 Mo10 O1BA 155.65(19) . . ?
O7 Mo10 O2BA 85.8(2) . . ?
O7 Mo10 O16 97.2(2) . . ?
O7 Mo10 O0CA 86.51(18) . . ?
O16 Mo10 O1BA 86.04(19) . . ?
O16 Mo10 O2BA 153.41(19) . . ?
O16 Mo10 O0CA 73.45(17) . . ?
O0AA Mo11 O7 85.00(19) . . ?
O0AA Mo11 O18 155.08(19) . . ?
O0AA Mo11 O20 85.90(18) . . ?
O0AA Mo11 O2 98.0(2) . . ?
O7 Mo11 O18 80.46(19) . . ?
O7 Mo11 O20 80.78(17) . . ?
O18 Mo11 O20 71.92(17) . . ?
O2CA Mo11 O0AA 103.6(2) . . ?
O2CA Mo11 O7 100.8(2) . . ?
O2CA Mo11 O18 99.0(2) . . ?
O2CA Mo11 O20 170.5(2) . . ?
O2CA Mo11 O2 102.9(2) . . ?
O2 Mo11 O7 154.7(2) . . ?
O2 Mo11 O18 87.1(2) . . ?
O2 Mo11 O20 74.41(18) . . ?
O9AA Mo12 O20 80.82(17) . . ?
O4AA Mo12 O9AA 154.2(2) . . ?
O4AA Mo12 O20 74.00(17) . . ?
O4AA Mo12 O2 86.6(2) . . ?
O8AA Mo12 O9AA 100.6(2) . . ?
O8AA Mo12 O4AA 103.4(2) . . ?
O8AA Mo12 O19 103.6(2) . . ?
O8AA Mo12 O20 170.8(2) . . ?
O8AA Mo12 O2 99.6(2) . . ?
O19 Mo12 O9AA 84.9(2) . . ?
O19 Mo12 O4AA 98.6(2) . . ?
O19 Mo12 O20 85.51(18) . . ?
O19 Mo12 O2 154.2(2) . . ?
O2 Mo12 O9AA 80.0(2) . . ?
O2 Mo12 O20 71.59(17) . . ?
O6BA P13 O5BA 109.3(2) . . ?
O6BA P13 O20 109.6(2) . . ?
O6BA P13 O0CA 109.9(2) . . ?
O20 P13 O5BA 109.4(2) . . ?
O20 P13 O0CA 109.6(3) . . ?
O0CA P13 O5BA 108.9(2) . . ?
C15 S14 C0BA 104.9(3) . . ?
C15 S14 C1BA 103.8(3) . . ?
C0BA S14 C1BA 100.8(3) . . ?
C5AA S15 C1AA 104.6(4) . . ?
C5AA S15 C0AA 104.9(3) . . ?
C1AA S15 C0AA 101.7(4) . . ?
C57 C54 S1 116.4(7) . . ?
C57 C54 C20 121.7(8) . . ?
C20 C54 S1 122.0(7) . . ?
C54 C57 C85 119.7(8) . . ?
C85 C72 C19 118.6(7) . . ?
O7AA C72 C85 125.2(7) . . ?
O7AA C72 C19 116.2(7) . . ?
C57 C85 C72 121.7(8) . . ?
Mo5 O9AA Mo12 151.7(3) . . ?
Mo8 O1BA Mo10 125.5(2) . . ?
Mo2 O2BA Mo10 151.8(3) . . ?
Mo8 O3BA Mo3 151.8(3) . . ?
Mo9 O4BA Mo4 152.9(3) . . ?
Mo11 O0AA Mo2 152.2(3) . . ?
Mo7 O1AA Mo5 151.2(3) . . ?
Mo6 O3AA Mo1 124.3(2) . . ?
Mo12 O4AA Mo9 124.9(2) . . ?
Mo5 O5AA Mo2 124.9(2) . . ?
C4BA S1 C54 103.1(4) . . ?
C2 S1 C54 103.9(4) . . ?
C2 S1 C4BA 103.5(4) . . ?
Mo1 O5BA Mo6 90.21(14) . . ?
Mo1 O5BA Mo7 89.82(15) . . ?
Mo7 O5BA Mo6 89.42(14) . . ?
P13 O5BA Mo1 126.0(2) . . ?
P13 O5BA Mo6 125.1(2) . . ?
P13 O5BA Mo7 125.1(2) . . ?
Mo3 O6BA Mo2 88.64(14) . . ?
Mo5 O6BA Mo2 88.81(15) . . ?
Mo5 O6BA Mo3 89.54(14) . . ?
P13 O6BA Mo2 125.1(2) . . ?
P13 O6BA Mo3 126.0(2) . . ?
P13 O6BA Mo5 126.8(2) . . ?
Mo1 O7BA Mo9 150.7(3) . . ?
Mo6 O8BA Mo8 150.5(2) . . ?
Mo10 O7 Mo11 151.1(3) . . ?
Mo4 O8 Mo8 124.3(2) . . ?
Mo4 O9 Mo1 150.9(3) . . ?
Mo2 O10 Mo3 125.8(2) . . ?
Mo1 O11 Mo7 123.9(2) . . ?
C3AA O13 C7AA 117.9(6) . . ?
Mo10 O16 Mo4 125.4(2) . . ?
Mo3 O17 Mo5 125.2(2) . . ?
Mo9 O18 Mo11 123.9(2) . . ?
Mo12 O19 Mo7 152.3(3) . . ?
Mo9 O20 Mo11 89.04(15) . . ?
Mo9 O20 Mo12 89.03(14) . . ?
Mo11 O20 Mo12 89.04(14) . . ?
P13 O20 Mo9 126.6(2) . . ?
P13 O20 Mo11 125.9(2) . . ?
P13 O20 Mo12 125.3(3) . . ?
C20 C19 C72 119.6(8) . . ?
Mo7 O9BA Mo6 124.2(2) . . ?
Mo4 O0CA Mo8 89.75(14) . . ?
Mo4 O0CA Mo10 89.35(14) . . ?
Mo8 O0CA Mo10 88.96(14) . . ?
P13 O0CA Mo4 125.7(2) . . ?
P13 O0CA Mo8 126.4(2) . . ?
P13 O0CA Mo10 125.0(2) . . ?
Mo3 O4 Mo6 151.7(3) . . ?
C5AA C9AA C2AA 119.9(7) . . ?
C9AA C5AA S15 115.7(6) . . ?
C9AA C5AA C6AA 120.6(7) . . ?
C6AA C5AA S15 123.7(6) . . ?
C11 C0AA S15 111.0(5) . . ?
C10 C6AA C5AA 119.7(7) . . ?
C72 O7AA C2BA 117.4(6) . . ?
C6AA C10 C3AA 120.1(7) . . ?
C3AA C2AA C9AA 119.9(7) . . ?
C54 C20 C19 118.7(8) . . ?
Mo11 O2 Mo12 124.9(2) . . ?
C15 C8AA C5 118.6(7) . . ?
C14 C4AA C8 119.5(7) . . ?
C15 C14 C4AA 119.3(7) . . ?
C8AA C15 S14 116.9(6) . . ?
C8AA C15 C14 122.1(7) . . ?
C14 C15 S14 121.0(6) . . ?
O13 C3AA C10 115.9(6) . . ?
O13 C3AA C2AA 124.4(7) . . ?
C2AA C3AA C10 119.7(7) . . ?
C17 C11 C0AA 114.0(7) . . ?
C13 C17 C11 112.9(8) . . ?
C8 O1 C4 117.6(6) . . ?
C6 C1BA S14 110.0(5) . . ?
C8AA C5 C8 120.2(7) . . ?
C1BA C6 C5BA 110.3(7) . . ?
O1 C8 C4AA 123.8(7) . . ?
O1 C8 C5 115.9(7) . . ?
C5 C8 C4AA 120.3(7) . . ?
C6 C5BA C3BA 112.4(7) . . ?
C6BA C4BA S1 109.3(6) . . ?
C1 C6BA C4BA 115.0(7) . . ?
C6BA C1 C3 110.2(8) . . ?

_olex2_date_sample_data_collection 2018-01-02
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0AA(H0Aa,H0Ab), C11(H11a,H11b), C17(H17a,H17b), C1BA(H1Ba,H1Bb), C6(H6a,H6b),
  C5BA(H5Ba,H5Bb), C4BA(H4Ba,H4Bb), C6BA(H6Ba,H6Bb), C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C85(H85), C19(H19), C9AA(H9AA), C6AA(H6AA), C10(H10), C2AA(H2AA),
 C20(H20), C8AA(H8AA), C4AA(H4AA), C14(H14), C5(H5)
2.c Idealised Me refined as rotating group:
 C1AA(H1Aa,H1Ab,H1Ac), C13(H13a,H13b,H13c), C0BA(H0Ba,H0Bb,H0Bc), C4(H4a,H4b,
 H4c), C7AA(H7Aa,H7Ab,H7Ac), C3BA(H3Ba,H3Bb,H3Bc), C2BA(H2Ba,H2Bb,H2Bc), C2(H2a,
 H2b,H2c), C3(H3a,H3b,H3c)
;
_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 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.699
