# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_njy1_a
_database_code_depnum_ccdc_archive 'CCDC 1814230'
loop_
_audit_author_name
_audit_author_address
'Yanxin zhao'
;Henan University
China
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O37 Tm2, 8(O)'
_chemical_formula_sum            'Mo8 O45 Tm2'
_chemical_formula_weight         1825.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2867(7)
_cell_length_b                   10.2931(8)
_cell_length_c                   10.7281(8)
_cell_angle_alpha                90.6230(10)
_cell_angle_beta                 99.0190(10)
_cell_angle_gamma                102.6890(10)
_cell_volume                     986.98(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4304
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.419
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    7.018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0916 before and 0.0269 after correction. The Ratio of minimum to maximum transmission is 0.6295. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5070
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3303
_reflns_number_total             3463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+6.8691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O9W(0.5) O10W(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.39055(3) 0.60909(2) 0.28734(2) 0.01504(9) Uani 1 1 d . . . . .
Mo1 Mo -0.13773(5) 0.95060(5) 0.59384(5) 0.01107(12) Uani 1 1 d . . . . .
Mo2 Mo 0.36284(5) 0.85821(5) 0.55526(5) 0.01223(12) Uani 1 1 d . . . . .
Mo3 Mo -0.22002(5) 0.86218(5) 0.29270(5) 0.01248(12) Uani 1 1 d . . . . .
Mo4 Mo 0.03823(5) 0.70308(5) 0.40069(5) 0.01262(12) Uani 1 1 d . . . . .
O1 O 0.0128(5) 0.9651(4) 0.7168(4) 0.0175(9) Uani 1 1 d . . . . .
O2 O -0.2701(5) 0.8221(4) 0.6335(4) 0.0210(9) Uani 1 1 d . . . . .
O3 O -0.2058(4) 1.1045(4) 0.6251(4) 0.0134(8) Uani 1 1 d . . . . .
O4 O -0.2520(4) 0.9886(4) 0.4110(4) 0.0142(8) Uani 1 1 d . . . . .
O5 O -0.0556(4) 0.8656(4) 0.4657(4) 0.0136(8) Uani 1 1 d . . . . .
O6 O -0.3623(5) 0.7283(4) 0.3181(4) 0.0214(10) Uani 1 1 d . . . . .
O7 O -0.2849(5) 0.9153(5) 0.1502(4) 0.0282(11) Uani 1 1 d . . . . .
O8 O -0.0815(4) 0.7611(4) 0.2509(4) 0.0149(8) Uani 1 1 d . . . . .
O9 O -0.1013(5) 0.5802(4) 0.4386(4) 0.0207(9) Uani 1 1 d . . . . .
O10 O 0.1637(4) 0.7406(4) 0.5588(4) 0.0154(9) Uani 1 1 d . . . . .
O11 O 0.1459(4) 0.6221(4) 0.3217(4) 0.0181(9) Uani 1 1 d . . . . .
O12 O 0.4342(5) 0.8496(5) 0.7097(4) 0.0235(10) Uani 1 1 d . . . . .
O13 O 0.500000 1.000000 0.500000 0.0198(13) Uani 1 2 d S T P . .
O14 O 0.4170(4) 0.7309(4) 0.4749(4) 0.0180(9) Uani 1 1 d . . . . .
O1W O 0.3332(5) 0.4491(4) 0.4353(4) 0.0246(10) Uani 1 1 d . . . . .
O2W O 0.5364(5) 0.4482(4) 0.2848(5) 0.0254(10) Uani 1 1 d . . . . .
O3W O 0.3554(6) 0.8084(5) 0.2080(5) 0.0306(11) Uani 1 1 d . . . . .
O4W O 0.2177(6) 0.4423(5) 0.1614(5) 0.0353(12) Uani 1 1 d . . . . .
O5W O 0.4492(6) 0.6114(5) 0.0797(4) 0.0286(11) Uani 1 1 d . . . . .
O6W O 0.7564(6) 0.4979(6) 0.1357(5) 0.0434(14) Uani 1 1 d . . . . .
O7W O 0.9388(7) 0.3240(7) 0.2130(6) 0.0550(17) Uani 1 1 d . . . . .
O8W O 0.3503(9) 0.2409(7) 0.0841(6) 0.0624(19) Uani 1 1 d . . . . .
O9W O 0.0073(19) 0.8604(16) 0.0123(16) 0.076(4) Uiso 0.5 1 d . . . . .
O10W O 0.3484(19) 0.8661(16) -0.0307(16) 0.077(4) Uiso 0.5 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
Tm1 O6 2.323(4) 1_655 ?
Tm1 O11 2.389(4) . ?
Tm1 O14 2.310(4) . ?
Tm1 O1W 2.335(4) . ?
Tm1 O2W 2.361(4) . ?
Tm1 O3W 2.299(5) . ?
Tm1 O4W 2.326(5) . ?
Tm1 O5W 2.374(5) . ?
Mo1 O1 1.744(4) . ?
Mo1 O2 1.704(4) . ?
Mo1 O3 1.876(4) . ?
Mo1 O4 2.162(4) . ?
Mo1 O5 1.958(4) . ?
Mo1 O5 2.471(4) 2_576 ?
Mo2 O3 2.322(4) 2_576 ?
Mo2 O4 2.120(4) 2_576 ?
Mo2 O10 1.982(4) . ?
Mo2 O12 1.696(4) . ?
Mo2 O13 1.8822(5) . ?
Mo2 O14 1.765(4) . ?
Mo3 O1 2.332(4) 2_576 ?
Mo3 O4 1.909(4) . ?
Mo3 O5 2.206(4) . ?
Mo3 O6 1.744(4) . ?
Mo3 O7 1.695(4) . ?
Mo3 O8 1.923(4) . ?
Mo4 O3 2.283(4) 2_576 ?
Mo4 O5 2.202(4) . ?
Mo4 O8 1.982(4) . ?
Mo4 O9 1.703(4) . ?
Mo4 O10 1.884(4) . ?
Mo4 O11 1.741(4) . ?

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
O6 Tm1 O11 142.48(14) 1_655 . ?
O6 Tm1 O1W 115.14(16) 1_655 . ?
O6 Tm1 O2W 74.32(16) 1_655 . ?
O6 Tm1 O4W 143.53(16) 1_655 . ?
O6 Tm1 O5W 77.55(17) 1_655 . ?
O14 Tm1 O6 75.99(15) . 1_655 ?
O14 Tm1 O11 72.44(14) . . ?
O14 Tm1 O1W 75.43(16) . . ?
O14 Tm1 O2W 116.95(16) . . ?
O14 Tm1 O4W 140.01(16) . . ?
O14 Tm1 O5W 145.63(16) . . ?
O1W Tm1 O11 75.80(15) . . ?
O1W Tm1 O2W 69.31(16) . . ?
O1W Tm1 O5W 136.62(16) . . ?
O2W Tm1 O11 138.98(15) . . ?
O2W Tm1 O5W 75.70(16) . . ?
O3W Tm1 O6 80.64(17) . 1_655 ?
O3W Tm1 O11 74.75(16) . . ?
O3W Tm1 O14 80.66(16) . . ?
O3W Tm1 O1W 146.45(16) . . ?
O3W Tm1 O2W 143.83(17) . . ?
O3W Tm1 O4W 106.5(2) . . ?
O3W Tm1 O5W 73.70(17) . . ?
O4W Tm1 O11 71.87(16) . . ?
O4W Tm1 O1W 78.87(18) . . ?
O4W Tm1 O2W 80.69(18) . . ?
O4W Tm1 O5W 70.75(18) . . ?
O5W Tm1 O11 120.52(16) . . ?
O1 Mo1 O3 101.24(18) . . ?
O1 Mo1 O4 156.23(18) . . ?
O1 Mo1 O5 97.99(18) . . ?
O1 Mo1 O5 75.87(17) . 2_576 ?
O2 Mo1 O1 104.2(2) . . ?
O2 Mo1 O3 104.99(19) . . ?
O2 Mo1 O4 99.18(19) . . ?
O2 Mo1 O5 102.33(19) . . ?
O2 Mo1 O5 179.10(18) . 2_576 ?
O3 Mo1 O4 76.44(16) . . ?
O3 Mo1 O5 141.30(17) . . ?
O3 Mo1 O5 75.85(15) . 2_576 ?
O4 Mo1 O5 80.69(14) . 2_576 ?
O5 Mo1 O4 72.56(15) . . ?
O5 Mo1 O5 76.78(16) . 2_576 ?
O4 Mo2 O3 68.56(14) 2_576 2_576 ?
O10 Mo2 O3 72.93(15) . 2_576 ?
O10 Mo2 O4 83.29(16) . 2_576 ?
O12 Mo2 O3 160.77(18) . 2_576 ?
O12 Mo2 O4 94.32(19) . 2_576 ?
O12 Mo2 O10 97.1(2) . . ?
O12 Mo2 O13 103.61(16) . . ?
O12 Mo2 O14 105.4(2) . . ?
O13 Mo2 O3 83.52(10) . 2_576 ?
O13 Mo2 O4 82.80(11) . 2_576 ?
O13 Mo2 O10 155.76(12) . . ?
O14 Mo2 O3 91.38(17) . 2_576 ?
O14 Mo2 O4 159.94(18) . 2_576 ?
O14 Mo2 O10 90.62(18) . . ?
O14 Mo2 O13 95.73(14) . . ?
O4 Mo3 O1 80.05(16) . 2_576 ?
O4 Mo3 O5 72.44(15) . . ?
O4 Mo3 O8 144.73(17) . . ?
O5 Mo3 O1 71.52(14) . 2_576 ?
O6 Mo3 O1 172.64(18) . 2_576 ?
O6 Mo3 O4 98.24(19) . . ?
O6 Mo3 O5 101.13(18) . . ?
O6 Mo3 O8 97.75(19) . . ?
O7 Mo3 O1 83.4(2) . 2_576 ?
O7 Mo3 O4 104.0(2) . . ?
O7 Mo3 O5 154.9(2) . . ?
O7 Mo3 O6 103.9(2) . . ?
O7 Mo3 O8 102.4(2) . . ?
O8 Mo3 O1 80.09(16) . 2_576 ?
O8 Mo3 O5 73.74(15) . . ?
O5 Mo4 O3 74.39(14) . 2_576 ?
O8 Mo4 O3 82.96(16) . 2_576 ?
O8 Mo4 O5 72.72(15) . . ?
O9 Mo4 O3 168.14(18) . 2_576 ?
O9 Mo4 O5 94.11(18) . . ?
O9 Mo4 O8 96.57(19) . . ?
O9 Mo4 O10 100.48(19) . . ?
O9 Mo4 O11 105.5(2) . . ?
O10 Mo4 O3 75.57(16) . 2_576 ?
O10 Mo4 O5 82.65(16) . . ?
O10 Mo4 O8 150.92(17) . . ?
O11 Mo4 O3 86.30(17) . 2_576 ?
O11 Mo4 O5 159.36(18) . . ?
O11 Mo4 O8 98.13(18) . . ?
O11 Mo4 O10 99.79(19) . . ?
Mo1 O1 Mo3 116.4(2) . 2_576 ?
Mo1 O3 Mo2 108.18(18) . 2_576 ?
Mo1 O3 Mo4 113.14(18) . 2_576 ?
Mo4 O3 Mo2 90.23(14) 2_576 2_576 ?
Mo2 O4 Mo1 105.57(17) 2_576 . ?
Mo3 O4 Mo1 106.83(17) . . ?
Mo3 O4 Mo2 147.4(2) . 2_576 ?
Mo1 O5 Mo1 103.22(16) . 2_576 ?
Mo1 O5 Mo3 103.45(16) . . ?
Mo1 O5 Mo4 151.1(2) . . ?
Mo3 O5 Mo1 95.97(15) . 2_576 ?
Mo4 O5 Mo1 96.02(14) . 2_576 ?
Mo4 O5 Mo3 95.65(15) . . ?
Mo3 O6 Tm1 153.1(3) . 1_455 ?
Mo3 O8 Mo4 113.6(2) . . ?
Mo4 O10 Mo2 115.1(2) . . ?
Mo4 O11 Tm1 147.2(2) . . ?
Mo2 O13 Mo2 180.00(2) . 2_676 ?
Mo2 O14 Tm1 146.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mpt11184_0m
_database_code_depnum_ccdc_archive 'CCDC 1871373'
loop_
_audit_author_name
_audit_author_address
'Yanxin zhao'
;Henan University
China
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Er2 Mo8 O37, 8(O)'
_chemical_formula_sum            'Er2 Mo8 O45'
_chemical_formula_weight         1822.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 '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'

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

_cell_length_a                   9.2905(12)
_cell_length_b                   10.3007(13)
_cell_length_c                   10.7373(14)
_cell_angle_alpha                90.642(2)
_cell_angle_beta                 98.969(2)
_cell_angle_gamma                102.623(2)
_cell_volume                     989.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.154
_cell_measurement_theta_min      2.728
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0356 after correction. The Ratio of minimum to maximum transmission is 0.6625. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5117
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2860
_reflns_number_total             3493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+3.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O9W(0.5) O10W(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.39129(5) 0.60901(4) 0.28754(4) 0.01670(16) Uani 1 1 d . . . . .
Mo1 Mo -0.13785(9) 0.95069(8) 0.59372(8) 0.0125(2) Uani 1 1 d . . . . .
Mo2 Mo 0.36285(9) 0.85845(8) 0.55546(8) 0.0138(2) Uani 1 1 d . . . . .
Mo3 Mo -0.21902(9) 0.86234(8) 0.29270(8) 0.0142(2) Uani 1 1 d . . . . .
Mo4 Mo 0.03873(9) 0.70331(8) 0.40114(8) 0.0140(2) Uani 1 1 d . . . . .
O1 O 0.0118(7) 0.9659(6) 0.7165(6) 0.0171(15) Uani 1 1 d . . . . .
O2 O -0.2711(8) 0.8218(7) 0.6330(7) 0.0229(16) Uani 1 1 d . . . . .
O3 O -0.2062(7) 1.1032(6) 0.6234(7) 0.0165(15) Uani 1 1 d . . . . .
O4 O -0.2515(7) 0.9883(6) 0.4111(6) 0.0150(14) Uani 1 1 d . . . . .
O5 O -0.0553(7) 0.8656(6) 0.4658(6) 0.0139(14) Uani 1 1 d . . . . .
O6 O -0.3602(8) 0.7293(7) 0.3172(7) 0.0217(16) Uani 1 1 d . . . . .
O7 O -0.2825(8) 0.9151(8) 0.1505(7) 0.0293(18) Uani 1 1 d . . . . .
O8 O -0.0800(7) 0.7621(6) 0.2507(6) 0.0165(15) Uani 1 1 d . . . . .
O9 O -0.1011(8) 0.5809(7) 0.4393(7) 0.0244(17) Uani 1 1 d . . . . .
O10 O 0.1642(7) 0.7404(6) 0.5587(7) 0.0174(15) Uani 1 1 d . . . . .
O11 O 0.1460(7) 0.6216(7) 0.3227(7) 0.0193(15) Uani 1 1 d . . . . .
O12 O 0.4335(8) 0.8507(8) 0.7092(7) 0.0266(17) Uani 1 1 d . . . . .
O13 O 0.500000 1.000000 0.500000 0.022(2) Uani 1 2 d S T P . .
O14 O 0.4161(7) 0.7320(7) 0.4767(7) 0.0186(15) Uani 1 1 d . . . . .
O1W O 0.3329(8) 0.4475(7) 0.4350(8) 0.0284(18) Uani 1 1 d . . . . .
O2W O 0.5371(9) 0.4478(7) 0.2837(8) 0.0287(18) Uani 1 1 d . . . . .
O3W O 0.3545(9) 0.8098(8) 0.2081(8) 0.0326(19) Uani 1 1 d . . . . .
O4W O 0.2165(9) 0.4420(8) 0.1620(8) 0.037(2) Uani 1 1 d . . . . .
O5W O 0.4490(9) 0.6108(8) 0.0799(7) 0.0292(18) Uani 1 1 d . . . . .
O6W O 0.7597(10) 0.4983(9) 0.1368(9) 0.045(2) Uani 1 1 d . . . . .
O7W O 0.9378(11) 0.3233(11) 0.2127(10) 0.054(3) Uani 1 1 d . . . . .
O8W O 0.3470(14) 0.2390(11) 0.0832(10) 0.066(3) Uani 1 1 d . . . . .
O9W O 0.004(3) 0.862(2) 0.010(2) 0.067(6) Uiso 0.5 1 d . . . . .
O10W O 0.351(3) 0.865(3) -0.033(2) 0.081(7) Uiso 0.5 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
Er1 O6 2.341(7) 1_655 ?
Er1 O11 2.397(7) . ?
Er1 O14 2.335(7) . ?
Er1 O1W 2.346(7) . ?
Er1 O2W 2.366(7) . ?
Er1 O3W 2.319(8) . ?
Er1 O4W 2.336(7) . ?
Er1 O5W 2.372(8) . ?
Mo1 O1 1.739(7) . ?
Mo1 O2 1.711(7) . ?
Mo1 O3 1.860(6) . ?
Mo1 O4 2.159(7) . ?
Mo1 O5 1.960(6) . ?
Mo1 O5 2.472(6) 2_576 ?
Mo2 O3 2.315(7) 2_576 ?
Mo2 O4 2.123(6) 2_576 ?
Mo2 O10 1.981(7) . ?
Mo2 O12 1.689(8) . ?
Mo2 O13 1.8836(8) . ?
Mo2 O14 1.745(7) . ?
Mo3 O1 2.328(7) 2_576 ?
Mo3 O4 1.909(6) . ?
Mo3 O5 2.206(7) . ?
Mo3 O6 1.732(7) . ?
Mo3 O7 1.689(8) . ?
Mo3 O8 1.921(6) . ?
Mo4 O3 2.290(7) 2_576 ?
Mo4 O5 2.200(6) . ?
Mo4 O8 1.987(7) . ?
Mo4 O9 1.705(7) . ?
Mo4 O10 1.883(7) . ?
Mo4 O11 1.739(6) . ?

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
O6 Er1 O11 142.6(2) 1_655 . ?
O6 Er1 O1W 115.7(3) 1_655 . ?
O6 Er1 O2W 74.5(3) 1_655 . ?
O6 Er1 O5W 77.5(3) 1_655 . ?
O14 Er1 O6 76.5(2) . 1_655 ?
O14 Er1 O11 72.0(2) . . ?
O14 Er1 O1W 75.8(3) . . ?
O14 Er1 O2W 117.6(3) . . ?
O14 Er1 O4W 139.3(3) . . ?
O14 Er1 O5W 145.9(3) . . ?
O1W Er1 O11 75.5(3) . . ?
O1W Er1 O2W 69.4(3) . . ?
O1W Er1 O5W 136.2(3) . . ?
O2W Er1 O11 138.9(2) . . ?
O2W Er1 O5W 75.5(3) . . ?
O3W Er1 O6 80.7(3) . 1_655 ?
O3W Er1 O11 74.6(3) . . ?
O3W Er1 O14 80.4(3) . . ?
O3W Er1 O1W 146.3(3) . . ?
O3W Er1 O2W 144.0(3) . . ?
O3W Er1 O4W 106.3(3) . . ?
O3W Er1 O5W 74.0(3) . . ?
O4W Er1 O6 143.8(3) . 1_655 ?
O4W Er1 O11 71.4(3) . . ?
O4W Er1 O1W 78.4(3) . . ?
O4W Er1 O2W 80.8(3) . . ?
O4W Er1 O5W 70.9(3) . . ?
O5W Er1 O11 120.5(3) . . ?
O1 Mo1 O3 101.3(3) . . ?
O1 Mo1 O4 156.2(3) . . ?
O1 Mo1 O5 98.2(3) . . ?
O1 Mo1 O5 75.8(3) . 2_576 ?
O2 Mo1 O1 104.5(3) . . ?
O2 Mo1 O3 105.0(3) . . ?
O2 Mo1 O4 99.0(3) . . ?
O2 Mo1 O5 179.1(3) . 2_576 ?
O2 Mo1 O5 102.2(3) . . ?
O3 Mo1 O4 76.1(3) . . ?
O3 Mo1 O5 141.0(3) . . ?
O3 Mo1 O5 75.8(2) . 2_576 ?
O4 Mo1 O5 80.7(2) . 2_576 ?
O5 Mo1 O4 72.5(3) . . ?
O5 Mo1 O5 76.8(3) . 2_576 ?
O4 Mo2 O3 68.1(2) 2_576 2_576 ?
O10 Mo2 O3 73.0(3) . 2_576 ?
O10 Mo2 O4 83.5(3) . 2_576 ?
O12 Mo2 O3 160.2(3) . 2_576 ?
O12 Mo2 O4 94.1(3) . 2_576 ?
O12 Mo2 O10 97.2(3) . . ?
O12 Mo2 O13 103.5(3) . . ?
O12 Mo2 O14 105.6(4) . . ?
O13 Mo2 O3 83.44(16) . 2_576 ?
O13 Mo2 O4 82.87(18) . 2_576 ?
O13 Mo2 O10 155.9(2) . . ?
O14 Mo2 O3 91.9(3) . 2_576 ?
O14 Mo2 O4 160.0(3) . 2_576 ?
O14 Mo2 O10 90.2(3) . . ?
O14 Mo2 O13 96.0(2) . . ?
O4 Mo3 O1 80.3(3) . 2_576 ?
O4 Mo3 O5 72.4(3) . . ?
O4 Mo3 O8 144.7(3) . . ?
O5 Mo3 O1 71.5(2) . 2_576 ?
O6 Mo3 O1 172.6(3) . 2_576 ?
O6 Mo3 O4 98.3(3) . . ?
O6 Mo3 O5 101.2(3) . . ?
O6 Mo3 O8 97.9(3) . . ?
O7 Mo3 O1 83.4(3) . 2_576 ?
O7 Mo3 O4 104.3(3) . . ?
O7 Mo3 O5 154.8(3) . . ?
O7 Mo3 O6 104.0(4) . . ?
O7 Mo3 O8 101.9(3) . . ?
O8 Mo3 O1 79.6(3) . 2_576 ?
O8 Mo3 O5 73.8(3) . . ?
O5 Mo4 O3 74.0(2) . 2_576 ?
O8 Mo4 O3 82.7(3) . 2_576 ?
O8 Mo4 O5 72.7(3) . . ?
O9 Mo4 O3 167.5(3) . 2_576 ?
O9 Mo4 O5 93.9(3) . . ?
O9 Mo4 O8 96.9(3) . . ?
O9 Mo4 O10 100.5(3) . . ?
O9 Mo4 O11 105.4(3) . . ?
O10 Mo4 O3 75.3(3) . 2_576 ?
O10 Mo4 O5 82.9(3) . . ?
O10 Mo4 O8 150.9(3) . . ?
O11 Mo4 O3 87.0(3) . 2_576 ?
O11 Mo4 O5 159.7(3) . . ?
O11 Mo4 O8 98.1(3) . . ?
O11 Mo4 O10 99.6(3) . . ?
Mo1 O1 Mo3 116.7(3) . 2_576 ?
Mo1 O3 Mo2 109.0(3) . 2_576 ?
Mo1 O3 Mo4 113.5(3) . 2_576 ?
Mo4 O3 Mo2 90.2(2) 2_576 2_576 ?
Mo2 O4 Mo1 105.5(3) 2_576 . ?
Mo3 O4 Mo1 107.0(3) . . ?
Mo3 O4 Mo2 147.2(4) . 2_576 ?
Mo1 O5 Mo1 103.2(2) . 2_576 ?
Mo1 O5 Mo3 103.5(3) . . ?
Mo1 O5 Mo4 151.1(4) . . ?
Mo3 O5 Mo1 95.8(2) . 2_576 ?
Mo4 O5 Mo1 96.1(2) . 2_576 ?
Mo4 O5 Mo3 95.7(2) . . ?
Mo3 O6 Er1 153.4(4) . 1_455 ?
Mo3 O8 Mo4 113.3(3) . . ?
Mo4 O10 Mo2 115.2(3) . . ?
Mo4 O11 Er1 147.1(4) . . ?
Mo2 O13 Mo2 180.00(4) 2_676 . ?
Mo2 O14 Er1 146.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
