# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MoBB3
_database_code_depnum_ccdc_archive 'CCDC 1060702'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Mo6 N6 O21'
_chemical_formula_weight         1528.52

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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9209(6)
_cell_length_b                   19.2268(13)
_cell_length_c                   11.9644(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.122(2)
_cell_angle_gamma                90.00
_cell_volume                     2465.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.54

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_T_max  0.8592
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46667
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         29.58
_reflns_number_total             6917
_reflns_number_gt                5984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0182P)²+1.7535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6917
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.473066(17) 0.111064(9) 0.922765(16) 0.01348(5) Uani 1 1 d . . .
Mo2 Mo 0.403529(18) -0.047039(10) 0.825607(16) 0.01530(5) Uani 1 1 d . . .
Mo3 Mo 0.309115(17) 0.007540(10) 1.054302(17) 0.01479(5) Uani 1 1 d . . .
C1 C 1.2513(2) 0.50852(13) 1.0973(2) 0.0258(5) Uani 1 1 d . . .
H1A H 1.3043 0.5132 1.1729 0.039 Uiso 1 1 calc R . .
H1B H 1.2366 0.4591 1.0794 0.039 Uiso 1 1 calc R . .
H1C H 1.1714 0.5319 1.0965 0.039 Uiso 1 1 calc R . .
C2 C 1.3163(2) 0.54190(12) 1.0083(2) 0.0192(5) Uani 1 1 d . . .
H2A H 1.3988 0.5196 1.0122 0.023 Uiso 1 1 calc R . .
H2B H 1.2661 0.5332 0.9315 0.023 Uiso 1 1 calc R . .
C3 C 1.4563(2) 0.63964(13) 1.08869(19) 0.0190(5) Uani 1 1 d . . .
H3A H 1.4891 0.6038 1.1462 0.023 Uiso 1 1 calc R . .
H3B H 1.4457 0.6833 1.1297 0.023 Uiso 1 1 calc R . .
C4 C 1.5506(2) 0.65166(14) 1.0125(2) 0.0252(5) Uani 1 1 d . . .
H4A H 1.5579 0.6095 0.9683 0.038 Uiso 1 1 calc R . .
H4B H 1.6319 0.6629 1.0595 0.038 Uiso 1 1 calc R . .
H4C H 1.5227 0.6904 0.9605 0.038 Uiso 1 1 calc R . .
C5 C 1.2405(2) 0.66181(12) 0.98428(17) 0.0149(4) Uani 1 1 d . . .
C6 C 1.2591(2) 0.73598(12) 0.99201(18) 0.0149(4) Uani 1 1 d . . .
H6 H 1.3385 0.7538 1.0267 0.018 Uiso 1 1 calc R . .
C7 C 1.1656(2) 0.78078(12) 0.95076(17) 0.0154(4) Uani 1 1 d . . .
H7 H 1.1810 0.8294 0.9563 0.018 Uiso 1 1 calc R . .
C8 C 1.0447(2) 0.75656(11) 0.89935(17) 0.0135(4) Uani 1 1 d . . .
C9 C 1.02875(19) 0.68318(11) 0.89101(17) 0.0125(4) Uani 1 1 d . . .
C10 C 1.12141(19) 0.63670(11) 0.93092(17) 0.0136(4) Uani 1 1 d . . .
H10 H 1.1063 0.5881 0.9231 0.016 Uiso 1 1 calc R . .
C11 C 0.81995(19) 0.70067(11) 0.80206(17) 0.0121(4) Uani 1 1 d . . .
C12 C 0.8396(2) 0.77363(11) 0.81682(17) 0.0127(4) Uani 1 1 d . . .
C13 C 0.7339(2) 0.81729(11) 0.78029(18) 0.0147(4) Uani 1 1 d . . .
H13 H 0.7427 0.8662 0.7900 0.018 Uiso 1 1 calc R . .
C14 C 0.6212(2) 0.79058(11) 0.73206(18) 0.0147(4) Uani 1 1 d . . .
H14 H 0.5516 0.8208 0.7123 0.018 Uiso 1 1 calc R . .
C15 C 0.60518(19) 0.71687(11) 0.71025(17) 0.0128(4) Uani 1 1 d . . .
C16 C 0.70859(19) 0.67253(11) 0.74960(17) 0.0131(4) Uani 1 1 d . . .
H16 H 0.7004 0.6236 0.7395 0.016 Uiso 1 1 calc R . .
C17 C 0.4844(2) 0.61748(11) 0.61959(19) 0.0166(4) Uani 1 1 d . . .
H17A H 0.5645 0.6015 0.6014 0.020 Uiso 1 1 calc R . .
H17B H 0.4198 0.6132 0.5494 0.020 Uiso 1 1 calc R . .
C18 C 0.4500(2) 0.56992(12) 0.7102(2) 0.0210(5) Uani 1 1 d . . .
H18A H 0.5124 0.5744 0.7806 0.031 Uiso 1 1 calc R . .
H18B H 0.4475 0.5216 0.6837 0.031 Uiso 1 1 calc R . .
H18C H 0.3678 0.5830 0.7248 0.031 Uiso 1 1 calc R . .
C19 C 0.3820(2) 0.73369(12) 0.62781(18) 0.0159(4) Uani 1 1 d . . .
H19A H 0.3198 0.7101 0.5688 0.019 Uiso 1 1 calc R . .
H19B H 0.4017 0.7792 0.5970 0.019 Uiso 1 1 calc R . .
C20 C 0.3262(2) 0.74536(12) 0.73336(19) 0.0174(5) Uani 1 1 d . . .
H20A H 0.3030 0.7005 0.7621 0.026 Uiso 1 1 calc R . .
H20B H 0.2519 0.7748 0.7138 0.026 Uiso 1 1 calc R . .
H20C H 0.3878 0.7684 0.7922 0.026 Uiso 1 1 calc R . .
N1 N 1.33375(16) 0.61704(10) 1.02475(16) 0.0161(4) Uani 1 1 d . . .
N2 N 0.95074(17) 0.80111(9) 0.86300(15) 0.0137(4) Uani 1 1 d . . .
N3 N 0.49641(16) 0.69125(9) 0.65274(15) 0.0131(4) Uani 1 1 d . . .
O1 O 0.91535(13) 0.65593(8) 0.84151(12) 0.0139(3) Uani 1 1 d . . .
O2 O 0.55147(14) 0.12818(8) 1.07810(12) 0.0156(3) Uani 1 1 d . . .
O3 O 0.63165(14) 0.08448(8) 0.89390(13) 0.0170(3) Uani 1 1 d . . .
O4 O 0.45417(14) 0.19183(8) 0.86646(13) 0.0170(3) Uani 1 1 d . . .
O5 O 0.32077(13) 0.09448(8) 0.98051(13) 0.0147(3) Uani 1 1 d . . .
O6 O 0.5000 0.0000 1.0000 0.0109(4) Uani 1 2 d S . .
O7 O 0.16996(15) 0.01222(8) 1.09525(14) 0.0210(4) Uani 1 1 d . . .
O8 O 0.26874(14) -0.03467(8) 0.90437(13) 0.0162(3) Uani 1 1 d . . .
O9 O 0.39802(14) 0.05119(8) 0.79682(12) 0.0160(3) Uani 1 1 d . . .
O10 O 0.57765(14) -0.04297(8) 0.81517(13) 0.0166(3) Uani 1 1 d . . .
O11 O 0.33597(15) -0.08144(9) 0.69862(13) 0.0220(4) Uani 1 1 d . . .


_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 O4 1.6894(15) . ?
Mo1 O3 1.9002(15) . ?
Mo1 O2 1.9187(15) . ?
Mo1 O5 1.9464(15) . ?
Mo1 O9 1.9470(15) . ?
Mo1 O6 2.3228(2) . ?
Mo2 O11 1.6904(15) . ?
Mo2 O8 1.9095(15) . ?
Mo2 O9 1.9187(15) . ?
Mo2 O10 1.9311(15) . ?
Mo2 O2 1.9452(15) 3_657 ?
Mo2 O6 2.3310(2) . ?
Mo3 O7 1.6867(16) . ?
Mo3 O5 1.9061(15) . ?
Mo3 O10 1.9201(15) 3_657 ?
Mo3 O8 1.9406(15) . ?
Mo3 O3 1.9437(15) 3_657 ?
Mo3 O6 2.3046(2) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.465(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.473(3) . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.350(3) . ?
C5 C10 1.419(3) . ?
C5 C6 1.441(3) . ?
C6 C7 1.354(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 N2 1.343(3) . ?
C8 C9 1.423(3) . ?
C9 C10 1.365(3) . ?
C9 O1 1.370(2) . ?
C10 H10 0.9500 . ?
C11 O1 1.363(2) . ?
C11 C16 1.368(3) . ?
C11 C12 1.425(3) . ?
C12 N2 1.341(3) . ?
C12 C13 1.426(3) . ?
C13 C14 1.356(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.445(3) . ?
C14 H14 0.9500 . ?
C15 N3 1.346(3) . ?
C15 C16 1.421(3) . ?
C16 H16 0.9500 . ?
C17 N3 1.472(3) . ?
C17 C18 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N3 1.473(3) . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O2 Mo2 1.9452(15) 3_657 ?
O3 Mo3 1.9437(15) 3_657 ?
O6 Mo3 2.3047(2) 3_657 ?
O6 Mo1 2.3228(2) 3_657 ?
O6 Mo2 2.3310(2) 3_657 ?
O10 Mo3 1.9201(15) 3_657 ?

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
O4 Mo1 O3 102.73(7) . . ?
O4 Mo1 O2 103.06(7) . . ?
O3 Mo1 O2 88.28(7) . . ?
O4 Mo1 O5 104.19(7) . . ?
O3 Mo1 O5 153.08(6) . . ?
O2 Mo1 O5 86.36(6) . . ?
O4 Mo1 O9 103.54(7) . . ?
O3 Mo1 O9 87.86(7) . . ?
O2 Mo1 O9 153.33(6) . . ?
O5 Mo1 O9 85.23(6) . . ?
O4 Mo1 O6 179.73(5) . . ?
O3 Mo1 O6 77.00(5) . . ?
O2 Mo1 O6 76.92(4) . . ?
O5 Mo1 O6 76.08(4) . . ?
O9 Mo1 O6 76.49(4) . . ?
O11 Mo2 O8 104.35(7) . . ?
O11 Mo2 O9 103.34(7) . . ?
O8 Mo2 O9 88.02(7) . . ?
O11 Mo2 O10 102.84(7) . . ?
O8 Mo2 O10 152.78(6) . . ?
O9 Mo2 O10 86.89(7) . . ?
O11 Mo2 O2 103.60(7) . 3_657 ?
O8 Mo2 O2 86.47(7) . 3_657 ?
O9 Mo2 O2 153.04(6) . 3_657 ?
O10 Mo2 O2 86.06(6) . 3_657 ?
O11 Mo2 O6 179.03(6) . . ?
O8 Mo2 O6 76.60(4) . . ?
O9 Mo2 O6 76.81(4) . . ?
O10 Mo2 O6 76.20(4) . . ?
O2 Mo2 O6 76.24(4) 3_657 . ?
O7 Mo3 O5 103.42(7) . . ?
O7 Mo3 O10 102.70(7) . 3_657 ?
O5 Mo3 O10 88.60(6) . 3_657 ?
O7 Mo3 O8 103.53(7) . . ?
O5 Mo3 O8 87.83(7) . . ?
O10 Mo3 O8 153.64(6) 3_657 . ?
O7 Mo3 O3 102.65(7) . 3_657 ?
O5 Mo3 O3 153.90(6) . 3_657 ?
O10 Mo3 O3 86.62(7) 3_657 3_657 ?
O8 Mo3 O3 85.20(7) . 3_657 ?
O7 Mo3 O6 179.26(6) . . ?
O5 Mo3 O6 77.28(4) . . ?
O10 Mo3 O6 77.05(4) 3_657 . ?
O8 Mo3 O6 76.68(4) . . ?
O3 Mo3 O6 76.65(4) 3_657 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.73(19) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 112.73(18) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 120.5(2) . . ?
N1 C5 C6 121.4(2) . . ?
C10 C5 C6 118.1(2) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
N2 C8 C7 121.2(2) . . ?
N2 C8 C9 122.29(19) . . ?
C7 C8 C9 116.46(19) . . ?
C10 C9 O1 116.63(19) . . ?
C10 C9 C8 123.51(19) . . ?
O1 C9 C8 119.86(19) . . ?
C9 C10 C5 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C5 C10 H10 120.4 . . ?
O1 C11 C16 117.50(19) . . ?
O1 C11 C12 119.42(18) . . ?
C16 C11 C12 123.1(2) . . ?
N2 C12 C11 122.8(2) . . ?
N2 C12 C13 120.60(19) . . ?
C11 C12 C13 116.58(19) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N3 C15 C16 121.1(2) . . ?
N3 C15 C14 121.00(19) . . ?
C16 C15 C14 117.88(19) . . ?
C11 C16 C15 119.6(2) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C18 114.14(18) . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 111.93(17) . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 N1 C2 120.74(18) . . ?
C5 N1 C3 123.02(19) . . ?
C2 N1 C3 116.23(18) . . ?
C12 N2 C8 117.15(19) . . ?
C15 N3 C17 120.97(18) . . ?
C15 N3 C19 122.07(18) . . ?
C17 N3 C19 116.80(17) . . ?
C11 O1 C9 118.38(17) . . ?
Mo1 O2 Mo2 116.79(7) . 3_657 ?
Mo1 O3 Mo3 116.48(7) . 3_657 ?
Mo3 O5 Mo1 116.49(7) . . ?
Mo3 O6 Mo3 180.0 . 3_657 ?
Mo3 O6 Mo1 89.868(7) . 3_657 ?
Mo3 O6 Mo1 90.133(7) 3_657 3_657 ?
Mo3 O6 Mo1 90.132(7) . . ?
Mo3 O6 Mo1 89.867(7) 3_657 . ?
Mo1 O6 Mo1 180.000(9) 3_657 . ?
Mo3 O6 Mo2 89.972(8) . . ?
Mo3 O6 Mo2 90.027(7) 3_657 . ?
Mo1 O6 Mo2 90.005(8) 3_657 . ?
Mo1 O6 Mo2 89.995(8) . . ?
Mo3 O6 Mo2 90.027(8) . 3_657 ?
Mo3 O6 Mo2 89.974(7) 3_657 3_657 ?
Mo1 O6 Mo2 89.996(7) 3_657 3_657 ?
Mo1 O6 Mo2 90.004(8) . 3_657 ?
Mo2 O6 Mo2 180.0 . 3_657 ?
Mo2 O8 Mo3 116.68(7) . . ?
Mo2 O9 Mo1 116.69(7) . . ?
Mo3 O10 Mo2 116.71(7) 3_657 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.58
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.100
