# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_haohao
_audit_block_doi                 10.5517/cc13z4ks
_database_code_depnum_ccdc_archive 'CCDC 1041865'
_audit_update_record             
;
2015-01-03 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H32 Mn2 Mo18 N6 O79 P6 Sr'
_chemical_formula_sum            'C10 H32 Mn2 Mo18 N6 O79 P6 Sr'
_chemical_formula_weight         3610.66

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   32.452(3)
_cell_length_b                   21.855(2)
_cell_length_c                   12.2907(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8717.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5566
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6800.0
_exptl_absorpt_coefficient_mu    3.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3085
_exptl_absorpt_correction_T_max  0.4513
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49924
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.66
_reflns_number_total             10391
_reflns_number_gt                7993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1073P)²+179.0994P] 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     SHELXL
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10321
_refine_ls_number_parameters     557
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_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 0.17416(5) 0.66481(7) -0.08811(13) 0.0196(4) Uani 1 1 d . . .
Mo2 Mo 0.12125(5) 0.51718(7) 0.31321(14) 0.0210(4) Uani 1 1 d . . .
Mo3 Mo 0.16858(5) 0.51849(7) 0.05663(14) 0.0212(4) Uani 1 1 d . . .
Mo4 Mo 0.06044(6) 0.66437(8) -0.08322(14) 0.0239(4) Uani 1 1 d . . .
Mo5 Mo 0.01438(5) 0.66422(7) 0.16653(15) 0.0226(4) Uani 1 1 d . . .
Mo6 Mo 0.08201(5) 0.66513(7) 0.40760(14) 0.0199(4) Uani 1 1 d . . .
Mo7 Mo 0.06484(5) 0.52385(7) 0.07706(15) 0.0232(4) Uani 1 1 d . . .
Sr1 Sr 0.18915(8) 0.7500 0.2386(2) 0.0176(5) Uani 1 2 d S . .
Mo8 Mo 0.27601(5) 0.66442(7) 0.35205(15) 0.0230(4) Uani 1 1 d . . .
Mo9 Mo 0.22515(5) 0.51452(7) 0.28862(15) 0.0226(4) Uani 1 1 d . . .
P1 P 0.12034(14) 0.6539(2) 0.1491(4) 0.0268(5) Uani 1 1 d . . .
P2 P 0.24352(15) 0.6263(2) 0.0969(4) 0.0195(10) Uani 1 1 d . . .
P3 P 0.18012(16) 0.6262(2) 0.4419(4) 0.0198(10) Uani 1 1 d . . .
O1 O 0.0855(7) 0.7500 0.4168(17) 0.0291(16) Uani 1 2 d SU . .
O2 O 0.1796(6) 0.7500 -0.0899(17) 0.0256(16) Uani 1 2 d SU . .
O3 O 0.2684(7) 0.7500 0.3403(18) 0.0300(16) Uani 1 2 d SU . .
O4 O 0.1239(4) 0.6780(6) 0.2646(12) 0.0255(11) Uani 1 1 d U . .
O5 O 0.1704(4) 0.4923(6) 0.2182(12) 0.0259(11) Uani 1 1 d U . .
O6 O 0.1569(4) 0.6782(6) 0.0856(11) 0.0239(11) Uani 1 1 d U . .
O7 O 0.0396(4) 0.6677(6) 0.3037(12) 0.0260(12) Uani 1 1 d U . .
O8 O 0.0116(6) 0.7500 0.1577(16) 0.0255(16) Uani 1 2 d SU . .
O9 O 0.1194(4) 0.4821(6) 0.0336(12) 0.0264(13) Uani 1 1 d U . .
O10 O 0.2874(4) 0.5978(7) 0.0790(12) 0.028(2) Uani 1 1 d U . .
O11 O 0.0794(4) 0.6730(6) 0.0960(11) 0.0247(11) Uani 1 1 d U . .
O12 O 0.0319(4) 0.5735(6) 0.1548(12) 0.0261(11) Uani 1 1 d U . .
O13 O 0.0570(6) 0.7500 -0.0811(17) 0.0262(16) Uani 1 2 d SU . .
O14 O 0.0849(5) 0.4828(6) 0.2206(12) 0.0263(13) Uani 1 1 d U . .
O15 O 0.0097(4) 0.6575(6) 0.0062(12) 0.0265(13) Uani 1 1 d U . .
O16 O 0.1178(5) 0.6670(6) -0.1150(12) 0.0258(12) Uani 1 1 d U . .
O17 O 0.2298(4) 0.6543(6) -0.0097(12) 0.0252(13) Uani 1 1 d U . .
O18 O 0.0900(4) 0.5750(6) 0.3718(12) 0.0264(11) Uani 1 1 d U . .
O19 O 0.1388(5) 0.6543(7) 0.4776(13) 0.0307(12) Uani 1 1 d U . .
Mn1 Mn 0.24523(8) 0.63158(12) 0.6438(2) 0.0268(5) Uani 1 1 d U . .
O20 O 0.1726(4) 0.5731(6) 0.3577(12) 0.0269(11) Uani 1 1 d U . .
O21 O 0.0676(4) 0.5733(6) -0.0399(12) 0.0261(12) Uani 1 1 d U . .
O22 O 0.2475(4) 0.6741(6) 0.1869(12) 0.0258(13) Uani 1 1 d U . .
O23 O 0.1215(4) 0.5821(6) 0.1499(11) 0.0250(10) Uani 1 1 d U . .
O24 O 0.2140(4) 0.5746(6) 0.1358(12) 0.0259(11) Uani 1 1 d U . .
O25 O 0.2001(5) 0.5984(8) 0.5436(14) 0.0358(12) Uani 1 1 d U . .
O26 O 0.1681(4) 0.5753(6) -0.0477(12) 0.0253(11) Uani 1 1 d U . .
O27 O 0.2074(5) 0.6732(7) 0.3880(12) 0.0294(11) Uani 1 1 d U . .
O28 O 0.1256(5) 0.4646(7) 0.4132(13) 0.031(2) Uani 1 1 d U . .
O29 O 0.0348(5) 0.4641(7) 0.0388(13) 0.031(2) Uani 1 1 d U . .
O30 O 0.2553(5) 0.4686(7) 0.2081(13) 0.0301(15) Uani 1 1 d U . .
O31 O 0.0553(5) 0.6520(7) 0.5222(13) 0.032(2) Uani 1 1 d U . .
O32 O 0.3243(5) 0.6576(8) 0.3012(15) 0.035(2) Uani 1 1 d U . .
O33 O 0.2585(5) 0.5784(7) 0.3269(12) 0.0290(11) Uani 1 1 d U . .
O34 O 0.1926(5) 0.6487(7) -0.2122(12) 0.0275(15) Uani 1 1 d U . .
O35 O 0.0411(5) 0.6489(7) -0.2069(12) 0.030(2) Uani 1 1 d U . .
O36 O -0.0348(5) 0.6493(7) 0.1995(13) 0.031(2) Uani 1 1 d U . .
O37 O 0.2202(5) 0.4718(7) 0.4045(13) 0.032(2) Uani 1 1 d U . .
N1 N 0.0823(6) 0.5065(8) 0.7217(15) 0.028(4) Uani 1 1 d . . .
N2 N 0.1434(6) 0.5351(10) 0.6788(18) 0.044(5) Uani 1 1 d . . .
H2 H 0.1633 0.5563 0.6522 0.052 Uiso 1 1 calc R . .
C9 C 0.0374(7) 0.5037(11) 0.741(2) 0.035(5) Uani 1 1 d . . .
H9A H 0.0309 0.5278 0.8047 0.042 Uiso 1 1 calc R . .
H9B H 0.0298 0.4617 0.7559 0.042 Uiso 1 1 calc R . .
C11 C 0.1041(7) 0.5495(11) 0.673(2) 0.041(6) Uani 1 1 d . . .
H11 H 0.0935 0.5845 0.6406 0.049 Uiso 1 1 calc R . .
N3 N 0.1095(7) 0.4626(11) 0.758(2) 0.053(6) Uani 1 1 d . . .
H10 H 0.1031 0.4291 0.7901 0.064 Uiso 1 1 calc R . .
C7 C 0.0143(9) 0.492(2) 0.546(3) 0.076(11) Uani 1 1 d . . .
H7A H 0.0093 0.4489 0.5644 0.091 Uiso 1 1 calc R . .
H7B H 0.0424 0.4944 0.5198 0.091 Uiso 1 1 calc R . .
C8 C 0.0117(10) 0.5267(18) 0.646(3) 0.066(9) Uani 1 1 d . . .
H8A H -0.0169 0.5278 0.6689 0.079 Uiso 1 1 calc R . .
H8B H 0.0199 0.5684 0.6303 0.079 Uiso 1 1 calc R . .
O38 O 0.2021(5) 0.4661(7) 0.0118(13) 0.031(2) Uani 1 1 d U . .
C12 C 0.1474(8) 0.4815(13) 0.733(2) 0.046(6) Uani 1 1 d . . .
H12 H 0.1719 0.4616 0.7503 0.055 Uiso 1 1 calc R . .
O40 O 0.2845(6) 0.6595(8) 0.4879(15) 0.0407(13) Uani 1 1 d U . .
O1W O 0.1418(9) 0.7500 0.656(2) 0.0436(19) Uani 1 2 d SU . .
H1WA H 0.1196 0.7401 0.6880 0.052 Uiso 0.50 1 d PR . .
H1WB H 0.1611 0.7676 0.6907 0.052 Uiso 0.50 1 d PR . .
O39 O 0.2858(9) 0.6495(14) 0.741(3) 0.078(3) Uani 1 1 d U . .
H39A H 0.3089 0.6630 0.7183 0.094 Uiso 1 1 d R . .
H39B H 0.2817 0.6444 0.8085 0.094 Uiso 1 1 d R . .
O2W O 0.900(3) 0.6694(17) 0.962(4) 0.27(4) Uani 1 1 d . . .
H2WA H 0.9009 0.6766 1.0299 0.321 Uiso 1 1 d R . .
H2WB H 0.9222 0.6624 0.9272 0.321 Uiso 1 1 d R . .
O3W O 0.2100(9) 0.7500 0.612(2) 0.0441(15) Uani 1 2 d SU . .
H3WA H 0.2340 0.7500 0.6391 0.053 Uiso 1 2 d SR . .
H3WB H 0.1894 0.7589 0.6513 0.053 Uiso 0.50 1 d PR . .


_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. 
;

# SQUEEZE RESULTS (APPEND TO CIF) 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.406 0.750 -0.057 361.5 68.5
2 0.594 0.250 0.056 361.6 71.8
3 0.094 0.250 0.443 361.5 75.2
4 0.906 0.750 0.556 361.6 73.2
_platon_squeeze_details          
; ? 
;

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 O34 1.677(15) . ?
Mo1 O16 1.860(15) . ?
Mo1 O2 1.870(3) . ?
Mo1 O26 2.028(14) . ?
Mo1 O17 2.058(14) . ?
Mo1 O6 2.226(14) . ?
Mo2 O28 1.688(15) . ?
Mo2 O18 1.774(14) . ?
Mo2 O14 1.802(14) . ?
Mo2 O5 2.049(15) . ?
Mo2 O20 2.139(14) . ?
Mo2 O23 2.458(14) . ?
Mo3 O38 1.673(15) . ?
Mo3 O26 1.785(14) . ?
Mo3 O9 1.805(14) . ?
Mo3 O5 2.068(15) . ?
Mo3 O24 2.150(14) . ?
Mo3 O23 2.361(14) . ?
Mo4 O35 1.679(15) . ?
Mo4 O13 1.875(2) . ?
Mo4 O16 1.903(15) . ?
Mo4 O15 1.985(15) . ?
Mo4 O21 2.073(14) . ?
Mo4 O11 2.295(14) . ?
Mo5 O36 1.680(15) . ?
Mo5 O7 1.875(15) . ?
Mo5 O8 1.880(2) . ?
Mo5 O15 1.982(15) . ?
Mo5 O12 2.067(14) . ?
Mo5 O11 2.291(14) . ?
Mo6 O31 1.678(15) . ?
Mo6 O1 1.862(2) . ?
Mo6 O7 1.879(15) . ?
Mo6 O18 2.035(14) . ?
Mo6 O19 2.048(16) . ?
Mo6 O4 2.239(14) . ?
Mo7 O29 1.695(14) . ?
Mo7 O21 1.801(14) . ?
Mo7 O12 1.798(14) . ?
Mo7 O9 2.063(14) . ?
Mo7 O14 2.084(15) . ?
Mo7 O23 2.410(14) . ?
Sr1 O27 2.558(15) 7_575 ?
Sr1 O27 2.558(15) . ?
Sr1 O22 2.595(14) 7_575 ?
Sr1 O22 2.595(14) . ?
Sr1 O4 2.658(14) . ?
Sr1 O4 2.658(14) 7_575 ?
Sr1 O6 2.663(14) . ?
Sr1 O6 2.663(14) 7_575 ?
Sr1 O3 2.86(2) . ?
Sr1 P1 3.256(5) . ?
Sr1 P1 3.256(5) 7_575 ?
Sr1 Mo8 3.659(3) . ?
Mo8 O40 1.696(19) . ?
Mo8 O32 1.695(17) . ?
Mo8 O3 1.892(4) . ?
Mo8 O33 1.989(15) . ?
Mo8 O22 2.241(14) . ?
Mo8 O27 2.277(16) . ?
Mo9 O37 1.710(15) . ?
Mo9 O30 1.715(15) . ?
Mo9 O33 1.827(15) . ?
Mo9 O5 2.036(14) . ?
Mo9 O20 2.295(14) . ?
Mo9 O24 2.320(14) . ?
P1 O6 1.516(15) . ?
P1 O4 1.518(15) . ?
P1 O11 1.536(15) . ?
P1 O23 1.571(14) . ?
P2 O17 1.515(15) . ?
P2 O22 1.527(15) . ?
P2 O24 1.556(14) . ?
P2 O10 1.570(15) . ?
P3 O27 1.510(16) . ?
P3 O25 1.534(17) . ?
P3 O19 1.538(16) . ?
P3 O20 1.574(15) . ?
O1 Mo6 1.862(2) 7_575 ?
O2 Mo1 1.870(3) 7_575 ?
O3 Mo8 1.892(4) 7_575 ?
O8 Mo5 1.880(2) 7_575 ?
O13 Mo4 1.875(2) 7_575 ?
Mn1 O39 1.82(3) . ?
Mn1 O25 2.047(17) . ?
Mn1 O30 2.329(15) 2_565 ?
Mn1 O40 2.381(19) . ?
Mn1 O34 2.487(15) 1_556 ?
O30 Mn1 2.329(15) 2_564 ?
O34 Mn1 2.487(15) 1_554 ?
N1 C11 1.32(3) . ?
N1 N3 1.38(3) . ?
N1 C9 1.47(3) . ?
N2 C11 1.31(3) . ?
N2 C12 1.36(3) . ?
C9 C8 1.52(4) . ?
N3 C12 1.33(3) . ?
C7 C8 1.45(5) . ?
C7 C7 1.52(6) 5_566 ?

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
O34 Mo1 O16 101.3(7) . . ?
O34 Mo1 O2 99.5(8) . . ?
O16 Mo1 O2 93.7(8) . . ?
O34 Mo1 O26 93.2(6) . . ?
O16 Mo1 O26 88.4(6) . . ?
O2 Mo1 O26 166.5(7) . . ?
O34 Mo1 O17 95.1(7) . . ?
O16 Mo1 O17 161.5(6) . . ?
O2 Mo1 O17 91.9(7) . . ?
O26 Mo1 O17 82.2(6) . . ?
O34 Mo1 O6 171.9(6) . . ?
O16 Mo1 O6 85.4(6) . . ?
O2 Mo1 O6 84.5(7) . . ?
O26 Mo1 O6 82.3(5) . . ?
O17 Mo1 O6 77.6(5) . . ?
O28 Mo2 O18 103.7(7) . . ?
O28 Mo2 O14 103.4(7) . . ?
O18 Mo2 O14 100.3(7) . . ?
O28 Mo2 O5 99.8(7) . . ?
O18 Mo2 O5 149.9(6) . . ?
O14 Mo2 O5 92.2(6) . . ?
O28 Mo2 O20 97.9(7) . . ?
O18 Mo2 O20 86.3(6) . . ?
O14 Mo2 O20 155.4(6) . . ?
O5 Mo2 O20 72.0(6) . . ?
O28 Mo2 O23 170.7(6) . . ?
O18 Mo2 O23 85.5(6) . . ?
O14 Mo2 O23 74.2(5) . . ?
O5 Mo2 O23 71.6(5) . . ?
O20 Mo2 O23 82.9(5) . . ?
O38 Mo3 O26 104.3(7) . . ?
O38 Mo3 O9 102.8(7) . . ?
O26 Mo3 O9 100.7(7) . . ?
O38 Mo3 O5 96.2(7) . . ?
O26 Mo3 O5 152.0(6) . . ?
O9 Mo3 O5 93.1(6) . . ?
O38 Mo3 O24 95.3(7) . . ?
O26 Mo3 O24 86.3(6) . . ?
O9 Mo3 O24 158.2(6) . . ?
O5 Mo3 O24 72.8(5) . . ?
O38 Mo3 O23 169.5(7) . . ?
O26 Mo3 O23 86.2(6) . . ?
O9 Mo3 O23 76.4(6) . . ?
O5 Mo3 O23 73.4(5) . . ?
O24 Mo3 O23 83.6(5) . . ?
O35 Mo4 O13 101.0(8) . . ?
O35 Mo4 O16 100.7(7) . . ?
O13 Mo4 O16 91.8(8) . . ?
O35 Mo4 O15 100.1(7) . . ?
O13 Mo4 O15 91.0(8) . . ?
O16 Mo4 O15 158.0(6) . . ?
O35 Mo4 O21 94.7(7) . . ?
O13 Mo4 O21 164.0(8) . . ?
O16 Mo4 O21 88.4(6) . . ?
O15 Mo4 O21 83.0(6) . . ?
O35 Mo4 O11 170.4(6) . . ?
O13 Mo4 O11 85.5(7) . . ?
O16 Mo4 O11 86.1(6) . . ?
O15 Mo4 O11 72.4(5) . . ?
O21 Mo4 O11 78.6(5) . . ?
O36 Mo5 O7 101.8(7) . . ?
O36 Mo5 O8 99.3(8) . . ?
O7 Mo5 O8 91.9(7) . . ?
O36 Mo5 O15 98.8(7) . . ?
O7 Mo5 O15 158.5(6) . . ?
O8 Mo5 O15 90.7(7) . . ?
O36 Mo5 O12 95.3(7) . . ?
O7 Mo5 O12 88.9(6) . . ?
O8 Mo5 O12 164.8(7) . . ?
O15 Mo5 O12 83.1(6) . . ?
O36 Mo5 O11 169.8(7) . . ?
O7 Mo5 O11 86.3(6) . . ?
O8 Mo5 O11 86.5(7) . . ?
O15 Mo5 O11 72.6(5) . . ?
O12 Mo5 O11 78.4(5) . . ?
O31 Mo6 O1 98.7(9) . . ?
O31 Mo6 O7 101.3(7) . . ?
O1 Mo6 O7 93.2(8) . . ?
O31 Mo6 O18 94.7(7) . . ?
O1 Mo6 O18 165.9(8) . . ?
O7 Mo6 O18 88.5(6) . . ?
O31 Mo6 O19 95.3(7) . . ?
O1 Mo6 O19 92.0(8) . . ?
O7 Mo6 O19 161.6(6) . . ?
O18 Mo6 O19 82.2(6) . . ?
O31 Mo6 O4 173.4(7) . . ?
O1 Mo6 O4 83.5(8) . . ?
O7 Mo6 O4 84.7(6) . . ?
O18 Mo6 O4 82.8(5) . . ?
O19 Mo6 O4 78.3(6) . . ?
O29 Mo7 O21 105.6(7) . . ?
O29 Mo7 O12 105.7(7) . . ?
O21 Mo7 O12 95.2(6) . . ?
O29 Mo7 O9 94.6(7) . . ?
O21 Mo7 O9 91.0(6) . . ?
O12 Mo7 O9 156.2(6) . . ?
O29 Mo7 O14 94.8(7) . . ?
O21 Mo7 O14 156.8(6) . . ?
O12 Mo7 O14 89.8(6) . . ?
O9 Mo7 O14 76.1(6) . . ?
O29 Mo7 O23 161.5(6) . . ?
O21 Mo7 O23 86.7(6) . . ?
O12 Mo7 O23 86.4(6) . . ?
O9 Mo7 O23 71.0(5) . . ?
O14 Mo7 O23 70.9(5) . . ?
O27 Sr1 O27 82.0(7) 7_575 . ?
O27 Sr1 O22 65.6(5) 7_575 7_575 ?
O27 Sr1 O22 115.2(5) . 7_575 ?
O27 Sr1 O22 115.2(5) 7_575 . ?
O27 Sr1 O22 65.6(5) . . ?
O22 Sr1 O22 79.4(6) 7_575 . ?
O27 Sr1 O4 119.1(5) 7_575 . ?
O27 Sr1 O4 73.1(5) . . ?
O22 Sr1 O4 171.5(5) 7_575 . ?
O22 Sr1 O4 103.4(4) . . ?
O27 Sr1 O4 73.1(5) 7_575 7_575 ?
O27 Sr1 O4 119.1(5) . 7_575 ?
O22 Sr1 O4 103.4(4) 7_575 7_575 ?
O22 Sr1 O4 171.5(5) . 7_575 ?
O4 Sr1 O4 72.7(6) . 7_575 ?
O27 Sr1 O6 170.0(5) 7_575 . ?
O27 Sr1 O6 102.2(5) . . ?
O22 Sr1 O6 119.4(4) 7_575 . ?
O22 Sr1 O6 74.8(4) . . ?
O4 Sr1 O6 54.8(4) . . ?
O4 Sr1 O6 97.0(4) 7_575 . ?
O27 Sr1 O6 102.2(4) 7_575 7_575 ?
O27 Sr1 O6 170.0(5) . 7_575 ?
O22 Sr1 O6 74.8(4) 7_575 7_575 ?
O22 Sr1 O6 119.4(4) . 7_575 ?
O4 Sr1 O6 97.0(4) . 7_575 ?
O4 Sr1 O6 54.8(4) 7_575 7_575 ?
O6 Sr1 O6 72.3(6) . 7_575 ?
O27 Sr1 O3 58.5(5) 7_575 . ?
O27 Sr1 O3 58.5(5) . . ?
O22 Sr1 O3 56.7(4) 7_575 . ?
O22 Sr1 O3 56.7(4) . . ?
O4 Sr1 O3 131.6(4) . . ?
O4 Sr1 O3 131.6(4) 7_575 . ?
O6 Sr1 O3 131.4(4) . . ?
O6 Sr1 O3 131.4(4) 7_575 . ?
O27 Sr1 P1 145.6(4) 7_575 . ?
O27 Sr1 P1 88.8(4) . . ?
O22 Sr1 P1 146.1(3) 7_575 . ?
O22 Sr1 P1 90.3(3) . . ?
O4 Sr1 P1 27.4(3) . . ?
O4 Sr1 P1 82.9(3) 7_575 . ?
O6 Sr1 P1 27.4(3) . . ?
O6 Sr1 P1 82.7(3) 7_575 . ?
O3 Sr1 P1 139.85(9) . . ?
O27 Sr1 P1 88.8(4) 7_575 7_575 ?
O27 Sr1 P1 145.6(4) . 7_575 ?
O22 Sr1 P1 90.3(3) 7_575 7_575 ?
O22 Sr1 P1 146.1(3) . 7_575 ?
O4 Sr1 P1 82.9(3) . 7_575 ?
O4 Sr1 P1 27.4(3) 7_575 7_575 ?
O6 Sr1 P1 82.7(3) . 7_575 ?
O6 Sr1 P1 27.4(3) 7_575 7_575 ?
O3 Sr1 P1 139.85(9) . 7_575 ?
P1 Sr1 P1 80.29(17) . 7_575 ?
O27 Sr1 Mo8 83.3(3) 7_575 . ?
O27 Sr1 Mo8 38.0(4) . . ?
O22 Sr1 Mo8 81.8(3) 7_575 . ?
O22 Sr1 Mo8 37.3(3) . . ?
O4 Sr1 Mo8 105.4(3) . . ?
O4 Sr1 Mo8 150.5(3) 7_575 . ?
O6 Sr1 Mo8 105.7(3) . . ?
O6 Sr1 Mo8 150.8(3) 7_575 . ?
O3 Sr1 Mo8 30.74(3) . . ?
P1 Sr1 Mo8 109.11(9) . . ?
P1 Sr1 Mo8 170.59(10) 7_575 . ?
O40 Mo8 O32 101.9(9) . . ?
O40 Mo8 O3 99.1(9) . . ?
O32 Mo8 O3 100.3(9) . . ?
O40 Mo8 O33 98.0(7) . . ?
O32 Mo8 O33 97.2(7) . . ?
O3 Mo8 O33 152.3(8) . . ?
O40 Mo8 O22 164.8(7) . . ?
O32 Mo8 O22 93.3(7) . . ?
O3 Mo8 O22 77.5(7) . . ?
O33 Mo8 O22 80.3(5) . . ?
O40 Mo8 O27 88.5(8) . . ?
O32 Mo8 O27 169.6(7) . . ?
O3 Mo8 O27 78.7(8) . . ?
O33 Mo8 O27 80.2(6) . . ?
O22 Mo8 O27 76.4(5) . . ?
O40 Mo8 Sr1 122.2(6) . . ?
O32 Mo8 Sr1 128.1(6) . . ?
O3 Mo8 Sr1 50.6(7) . . ?
O33 Mo8 Sr1 101.7(4) . . ?
O22 Mo8 Sr1 44.6(4) . . ?
O27 Mo8 Sr1 43.8(4) . . ?
O37 Mo9 O30 102.4(8) . . ?
O37 Mo9 O33 105.0(7) . . ?
O30 Mo9 O33 105.0(7) . . ?
O37 Mo9 O5 98.1(7) . . ?
O30 Mo9 O5 96.5(7) . . ?
O33 Mo9 O5 144.0(6) . . ?
O37 Mo9 O20 85.7(7) . . ?
O30 Mo9 O20 164.4(6) . . ?
O33 Mo9 O20 85.3(6) . . ?
O5 Mo9 O20 69.0(5) . . ?
O37 Mo9 O24 165.5(6) . . ?
O30 Mo9 O24 87.3(6) . . ?
O33 Mo9 O24 82.4(6) . . ?
O5 Mo9 O24 69.8(5) . . ?
O20 Mo9 O24 82.4(5) . . ?
O6 P1 O4 107.5(8) . . ?
O6 P1 O11 111.3(8) . . ?
O4 P1 O11 111.7(8) . . ?
O6 P1 O23 109.4(8) . . ?
O4 P1 O23 109.7(8) . . ?
O11 P1 O23 107.1(8) . . ?
O6 P1 Sr1 54.0(5) . . ?
O4 P1 Sr1 53.8(5) . . ?
O11 P1 Sr1 124.2(6) . . ?
O23 P1 Sr1 128.7(6) . . ?
O17 P2 O22 112.0(8) . . ?
O17 P2 O24 112.2(8) . . ?
O22 P2 O24 109.1(8) . . ?
O17 P2 O10 107.8(8) . . ?
O22 P2 O10 107.3(8) . . ?
O24 P2 O10 108.2(8) . . ?
O17 P2 Sr1 88.3(6) . . ?
O22 P2 Sr1 36.1(6) . . ?
O24 P2 Sr1 95.4(6) . . ?
O10 P2 Sr1 142.7(6) . . ?
O27 P3 O25 112.3(9) . . ?
O27 P3 O19 111.4(9) . . ?
O25 P3 O19 107.1(9) . . ?
O27 P3 O20 107.7(8) . . ?
O25 P3 O20 107.9(9) . . ?
O19 P3 O20 110.3(8) . . ?
O27 P3 Sr1 32.7(6) . . ?
O25 P3 Sr1 143.9(7) . . ?
O19 P3 Sr1 88.3(6) . . ?
O20 P3 Sr1 96.2(6) . . ?
Mo6 O1 Mo6 170.2(13) . 7_575 ?
Mo1 O2 Mo1 169.1(13) 7_575 . ?
Mo8 O3 Mo8 162.6(13) 7_575 . ?
Mo8 O3 Sr1 98.7(6) 7_575 . ?
Mo8 O3 Sr1 98.7(6) . . ?
P1 O4 Mo6 130.1(8) . . ?
P1 O4 Sr1 98.8(7) . . ?
Mo6 O4 Sr1 130.7(6) . . ?
Mo9 O5 Mo2 111.9(7) . . ?
Mo9 O5 Mo3 111.5(7) . . ?
Mo2 O5 Mo3 116.9(7) . . ?
P1 O6 Mo1 130.2(8) . . ?
P1 O6 Sr1 98.6(7) . . ?
Mo1 O6 Sr1 130.9(6) . . ?
Mo5 O7 Mo6 158.3(9) . . ?
Mo5 O8 Mo5 171.4(12) 7_575 . ?
Mo3 O9 Mo7 121.5(7) . . ?
P1 O11 Mo5 127.8(8) . . ?
P1 O11 Mo4 128.2(8) . . ?
Mo5 O11 Mo4 96.2(5) . . ?
Mo7 O12 Mo5 141.3(8) . . ?
Mo4 O13 Mo4 172.9(13) . 7_575 ?
Mo2 O14 Mo7 124.1(7) . . ?
Mo5 O15 Mo4 118.7(7) . . ?
Mo1 O16 Mo4 157.7(9) . . ?
P2 O17 Mo1 135.1(9) . . ?
Mo2 O18 Mo6 148.3(8) . . ?
P3 O19 Mo6 135.3(10) . . ?
O39 Mn1 O25 171.4(11) . . ?
O39 Mn1 O30 89.1(10) . 2_565 ?
O25 Mn1 O30 82.3(6) . 2_565 ?
O39 Mn1 O40 94.8(11) . . ?
O25 Mn1 O40 89.4(7) . . ?
O30 Mn1 O40 121.2(6) 2_565 . ?
O39 Mn1 O34 89.9(11) . 1_556 ?
O25 Mn1 O34 89.4(6) . 1_556 ?
O30 Mn1 O34 84.0(5) 2_565 1_556 ?
O40 Mn1 O34 154.3(6) . 1_556 ?
P3 O20 Mo2 135.3(9) . . ?
P3 O20 Mo9 122.7(8) . . ?
Mo2 O20 Mo9 99.5(6) . . ?
Mo7 O21 Mo4 140.9(8) . . ?
P2 O22 Mo8 128.7(8) . . ?
P2 O22 Sr1 123.6(8) . . ?
Mo8 O22 Sr1 98.1(5) . . ?
P1 O23 Mo3 127.0(8) . . ?
P1 O23 Mo7 120.5(8) . . ?
Mo3 O23 Mo7 90.1(5) . . ?
P1 O23 Mo2 125.6(8) . . ?
Mo3 O23 Mo2 93.4(5) . . ?
Mo7 O23 Mo2 89.8(4) . . ?
P2 O24 Mo3 134.2(9) . . ?
P2 O24 Mo9 124.3(8) . . ?
Mo3 O24 Mo9 98.7(5) . . ?
P3 O25 Mn1 130.7(10) . . ?
Mo3 O26 Mo1 147.8(8) . . ?
P3 O27 Mo8 127.0(9) . . ?
P3 O27 Sr1 128.7(9) . . ?
Mo8 O27 Sr1 98.2(5) . . ?
Mo9 O30 Mn1 137.9(8) . 2_564 ?
Mo9 O33 Mo8 158.7(9) . . ?
Mo1 O34 Mn1 157.6(8) . 1_554 ?
C11 N1 N3 107.3(19) . . ?
C11 N1 C9 129(2) . . ?
N3 N1 C9 123.6(19) . . ?
C11 N2 C12 109(2) . . ?
N1 C9 C8 114(2) . . ?
N2 C11 N1 109(2) . . ?
C12 N3 N1 108(2) . . ?
C8 C7 C7 118(4) . 5_566 ?
C7 C8 C9 116(3) . . ?
N3 C12 N2 107(2) . . ?
Mo8 O40 Mn1 136.2(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O25 0.86 2.01 2.84(3) 161.0 .
O1W H1WB O3W 0.85 1.90 2.28(4) 105.3 .
O39 H39A O40 0.85 2.94 3.12(4) 93.9 .
O1W H1WA O16 0.85 2.90 3.44(3) 123.2 1_556
O1W H1WB O34 0.85 2.41 3.20(2) 154.8 7_576
O39 H39B O34 0.85 2.90 3.08(3) 93.7 1_556
O39 H39B O37 0.85 2.80 3.33(3) 122.2 2_565
O3W H3WB O34 0.85 2.63 3.15(2) 120.7 7_576

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.234

