# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_xul190515_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1956050'
loop_
_audit_author_name
_audit_author_address
XUWJ
;NENU
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(As Mo7 O27 Ti), 10(O), 8(N)'
_chemical_formula_sum            'As2 Mo14 N8 O64 Ti2'
_chemical_formula_weight         2724.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   12.6084(6)
_cell_length_b                   16.3992(8)
_cell_length_c                   18.6975(8)
_cell_angle_alpha                112.577(2)
_cell_angle_beta                 91.887(2)
_cell_angle_gamma                91.242(2)
_cell_volume                     3565.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2698
_cell_measurement_temperature    292.96
_cell_measurement_theta_max      12.658
_cell_measurement_theta_min      2.687
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ad
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.088
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      292.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                11059
_reflns_number_total             14101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         14101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.105
_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)+(0.0702P)²+37.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.82445(6) 0.10700(5) 0.13419(4) 0.02440(17) Uani 1 1 d . . . . .
Mo2 Mo 0.74900(6) 0.31086(5) 0.22409(5) 0.02618(17) Uani 1 1 d . . . . .
Mo3 Mo 0.51902(6) 0.39326(4) 0.14736(4) 0.02237(16) Uani 1 1 d . . . . .
Mo4 Mo 0.38812(6) 0.26471(5) -0.01217(4) 0.02370(17) Uani 1 1 d . . . . .
Mo5 Mo 0.34955(5) 0.20631(5) 0.14254(4) 0.02092(16) Uani 1 1 d . . . . .
Mo6 Mo 0.50282(6) 0.31887(5) 0.29320(4) 0.02448(17) Uani 1 1 d . . . . .
Mo7 Mo 0.58870(6) 0.11932(4) 0.22283(4) 0.02003(15) Uani 1 1 d . . . . .
As1 As 0.61445(6) 0.17993(5) 0.04691(5) 0.01735(17) Uani 1 1 d . . . . .
Ti1 Ti 0.60036(12) -0.03654(9) 0.03410(9) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.8730(6) 0.1425(5) 0.0659(4) 0.0404(16) Uani 1 1 d . . . . .
O2 O 0.9282(5) 0.0549(5) 0.1581(4) 0.0401(17) Uani 1 1 d . . . . .
O3 O 0.7238(5) 0.0919(4) 0.2221(3) 0.0271(13) Uani 1 1 d . . . . .
O4 O 0.7362(4) 0.0130(4) 0.0692(4) 0.0259(13) Uani 1 1 d . . . . .
O5 O 0.8421(5) 0.2218(4) 0.2230(4) 0.0300(14) Uani 1 1 d . . . . .
O6 O 0.6712(4) 0.1817(4) 0.1369(3) 0.0193(11) Uani 1 1 d . . . . .
O7 O 0.6302(5) 0.2545(4) 0.2901(3) 0.0262(13) Uani 1 1 d . . . . .
O8 O 0.8044(5) 0.3411(5) 0.1547(5) 0.0430(17) Uani 1 1 d . . . . .
O9 O 0.7909(6) 0.3911(5) 0.3110(4) 0.0462(18) Uani 1 1 d . . . . .
O10 O 0.6086(5) 0.3512(4) 0.2119(3) 0.0261(13) Uani 1 1 d . . . . .
O11 O 0.4081(5) 0.3351(4) 0.2159(3) 0.0260(13) Uani 1 1 d . . . . .
O12 O 0.4969(6) 0.4967(4) 0.2131(4) 0.0372(16) Uani 1 1 d . . . . .
O13 O 0.6208(5) 0.4059(5) 0.0942(4) 0.0364(15) Uani 1 1 d . . . . .
O14 O 0.4028(5) 0.3800(4) 0.0760(4) 0.0267(13) Uani 1 1 d . . . . .
O15 O 0.4986(4) 0.2435(3) 0.0795(3) 0.0194(11) Uani 1 1 d . . . . .
O16 O 0.4964(6) 0.2793(5) -0.0599(4) 0.0367(15) Uani 1 1 d . . . . .
O17 O 0.2822(6) 0.2869(4) -0.0603(4) 0.0403(17) Uani 1 1 d . . . . .
O18 O 0.2904(5) 0.2503(4) 0.0771(3) 0.0257(13) Uani 1 1 d . . . . .
O19 O 0.3552(5) 0.0933(4) 0.0721(3) 0.0243(12) Uani 1 1 d . . . . .
O20 O 0.2486(5) 0.2011(4) 0.1978(4) 0.0349(15) Uani 1 1 d . . . . .
O21 O 0.4710(5) 0.1869(4) 0.2025(3) 0.0240(12) Uani 1 1 d . . . . .
O22 O 0.5378(6) 0.4258(4) 0.3543(4) 0.0408(17) Uani 1 1 d . . . . .
O23 O 0.4199(6) 0.2862(5) 0.3492(4) 0.0400(16) Uani 1 1 d . . . . .
O24 O 0.5423(6) 0.0982(4) 0.2985(4) 0.0338(15) Uani 1 1 d . . . . .
O25 O 0.5449(4) 0.0226(4) 0.1378(3) 0.0219(12) Uani 1 1 d . . . . .
O26 O 0.6188(5) -0.1399(4) 0.0517(4) 0.0277(13) Uani 1 1 d . . . . .
O27 O 0.5522(4) 0.0716(4) 0.0119(3) 0.0216(12) Uani 1 1 d . . . . .
Mo8 Mo -0.11502(6) -0.27936(5) 0.48574(4) 0.02372(16) Uani 1 1 d . . . . .
Mo9 Mo 0.03131(6) -0.39039(5) 0.33995(5) 0.02640(17) Uani 1 1 d . . . . .
Mo10 Mo 0.26813(6) -0.28179(5) 0.29592(4) 0.02489(17) Uani 1 1 d . . . . .
Mo11 Mo 0.33508(5) -0.07474(5) 0.40227(4) 0.02492(17) Uani 1 1 d . . . . .
Mo12 Mo 0.10915(5) -0.10046(4) 0.28733(4) 0.01854(15) Uani 1 1 d . . . . .
Mo13 Mo 0.03149(6) -0.30666(5) 0.19954(4) 0.02306(16) Uani 1 1 d . . . . .
Mo14 Mo -0.13581(5) -0.21184(4) 0.33394(4) 0.01820(15) Uani 1 1 d . . . . .
As2 As 0.11740(6) -0.17166(5) 0.45857(5) 0.01654(17) Uani 1 1 d . . . . .
Ti2 Ti -0.10265(11) -0.04731(9) 0.51998(8) 0.0192(3) Uani 1 1 d . . . . .
O28 O -0.0147(6) -0.2902(5) 0.5445(4) 0.0383(16) Uani 1 1 d . . . . .
O29 O -0.2280(6) -0.3122(5) 0.5173(4) 0.0417(17) Uani 1 1 d . . . . .
O30 O -0.0905(5) -0.3897(4) 0.3973(4) 0.0283(13) Uani 1 1 d . . . . .
O31 O -0.1226(5) -0.1552(4) 0.5294(4) 0.0267(13) Uani 1 1 d . . . . .
O32 O 0.0052(4) -0.2426(3) 0.4106(3) 0.0201(11) Uani 1 1 d . . . . .
O33 O -0.2015(5) -0.2656(4) 0.3872(4) 0.0258(13) Uani 1 1 d . . . . .
O34 O -0.0703(5) -0.3354(4) 0.2627(3) 0.0269(13) Uani 1 1 d . . . . .
O35 O -0.1379(4) -0.1014(4) 0.4078(3) 0.0210(12) Uani 1 1 d . . . . .
O36 O -0.2303(5) -0.2115(4) 0.2670(4) 0.0316(14) Uani 1 1 d . . . . .
O37 O -0.0086(4) -0.1791(4) 0.2913(3) 0.0209(12) Uani 1 1 d . . . . .
O38 O 0.1590(5) -0.2298(4) 0.2208(3) 0.0235(12) Uani 1 1 d . . . . .
O39 O 0.0689(5) -0.0774(4) 0.2099(4) 0.0324(14) Uani 1 1 d . . . . .
O40 O 0.1825(4) -0.1621(3) 0.3785(3) 0.0174(11) Uani 1 1 d . . . . .
O41 O 0.2433(4) -0.0619(4) 0.3043(4) 0.0257(13) Uani 1 1 d . . . . .
O42 O 0.3793(5) -0.1116(5) 0.4724(4) 0.0411(17) Uani 1 1 d . . . . .
O43 O 0.4359(5) -0.0085(5) 0.3943(5) 0.0458(19) Uani 1 1 d . . . . .
O44 O 0.3621(5) -0.1834(4) 0.3125(4) 0.0300(14) Uani 1 1 d . . . . .
O45 O 0.3192(5) -0.3554(5) 0.2126(4) 0.0400(17) Uani 1 1 d . . . . .
O46 O 0.3157(5) -0.3116(5) 0.3687(4) 0.0377(16) Uani 1 1 d . . . . .
O47 O 0.1287(5) -0.3354(4) 0.2898(3) 0.0272(13) Uani 1 1 d . . . . .
O48 O 0.0733(6) -0.4067(5) 0.1381(4) 0.0401(17) Uani 1 1 d . . . . .
O49 O -0.0445(5) -0.2757(4) 0.1380(4) 0.0344(15) Uani 1 1 d . . . . .
O50 O 0.0161(6) -0.4938(4) 0.2692(4) 0.0454(18) Uani 1 1 d . . . . .
O51 O 0.1267(6) -0.3976(5) 0.4030(4) 0.0403(17) Uani 1 1 d . . . . .
O52 O -0.0578(4) 0.0106(4) 0.6294(3) 0.0207(12) Uani 1 1 d . . . . .
O53 O -0.2410(4) -0.0110(4) 0.5384(4) 0.0270(13) Uani 1 1 d . . . . .
O54 O 0.0535(4) -0.0683(3) 0.4915(3) 0.0173(11) Uani 1 1 d . . . . .
O55 O 0.8705(12) -0.0075(10) -0.0838(9) 0.121(5) Uiso 1 1 d . . . . .
O56 O 0.5557(12) 0.713(2) 0.3432(15) 0.269(16) Uani 1 1 d . . . . .
O57 O 0.0495(17) 0.3128(14) 0.1539(12) 0.186(8) Uiso 1 1 d . . . . .
O58 O 0.3743(17) -0.2462(13) 0.5438(8) 0.175(9) Uani 1 1 d . . . . .
O59 O 0.1725(8) 0.1130(6) 0.8399(6) 0.075(3) Uani 1 1 d . . . . .
O60 O 0.1568(7) -0.0148(6) 0.6791(5) 0.056(2) Uani 1 1 d . . . . .
O61 O 0.3460(9) 0.0360(9) 0.6342(8) 0.109(4) Uani 1 1 d . . . . .
O62 O -0.2368(16) -0.4526(12) 0.1899(10) 0.180(9) Uani 1 1 d . . . . .
O63 O 0.2046(10) 0.4473(8) 0.1550(8) 0.107(4) Uani 1 1 d . . . . .
O64 O 1.3033(10) 0.1203(8) 0.3217(9) 0.107(4) Uani 1 1 d . . . . .
N1 N 0.0965(10) 0.1421(11) 0.0080(9) 0.094(5) Uani 1 1 d . . . . .
N2 N 0.6800(10) 0.5604(7) 0.3426(8) 0.078(4) Uani 1 1 d . . . . .
N3 N 1.0756(8) 0.1334(7) 0.2994(6) 0.053(2) Uani 1 1 d . . . . .
N4 N 0.3192(8) -0.0142(7) 0.1639(7) 0.058(3) Uani 1 1 d . . . . .
N5 N 0.4693(16) 0.1269(14) 0.7797(12) 0.133(7) Uiso 1 1 d . . . . .
N6 N 0.1666(8) -0.2012(6) 0.6300(5) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.3060(12) -0.5020(9) 0.3133(9) 0.098(5) Uani 1 1 d . . . . .
N8 N -0.4162(19) -0.3452(16) 0.1806(14) 0.161(8) Uiso 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 O1 1.719(7) . ?
Mo1 O2 1.716(6) . ?
Mo1 O3 2.193(6) . ?
Mo1 O4 1.868(6) . ?
Mo1 O5 1.978(6) . ?
Mo1 O6 2.302(5) . ?
Mo2 O5 1.887(6) . ?
Mo2 O6 2.293(5) . ?
Mo2 O7 2.358(6) . ?
Mo2 O8 1.719(7) . ?
Mo2 O9 1.709(7) . ?
Mo2 O10 1.940(6) . ?
Mo3 O10 1.946(6) . ?
Mo3 O11 2.346(6) . ?
Mo3 O12 1.705(6) . ?
Mo3 O13 1.705(7) . ?
Mo3 O14 1.901(6) . ?
Mo3 O15 2.294(5) . ?
Mo4 O14 1.974(6) . ?
Mo4 O15 2.307(5) . ?
Mo4 O16 1.717(7) . ?
Mo4 O17 1.708(6) . ?
Mo4 O18 2.188(6) . ?
Mo4 O26 1.889(6) 2_655 ?
Mo5 O11 2.129(6) . ?
Mo5 O15 2.438(6) . ?
Mo5 O18 1.792(6) . ?
Mo5 O19 1.820(6) . ?
Mo5 O20 1.687(6) . ?
Mo5 O21 1.971(6) . ?
Mo6 O7 1.932(6) . ?
Mo6 O10 2.257(6) . ?
Mo6 O11 1.945(6) . ?
Mo6 O21 2.196(6) . ?
Mo6 O22 1.724(6) . ?
Mo6 O23 1.719(7) . ?
Mo7 O3 1.770(6) . ?
Mo7 O6 2.458(5) . ?
Mo7 O7 2.130(6) . ?
Mo7 O21 1.983(6) . ?
Mo7 O24 1.699(6) . ?
Mo7 O25 1.821(6) . ?
As1 O6 1.795(5) . ?
As1 O15 1.797(5) . ?
As1 O27 1.793(6) . ?
Ti1 Ti1 3.249(3) 2_655 ?
Ti1 O4 1.866(6) . ?
Ti1 O19 1.949(6) 2_655 ?
Ti1 O25 1.966(6) . ?
Ti1 O26 1.864(6) . ?
Ti1 O27 2.058(6) 2_655 ?
Ti1 O27 2.069(6) . ?
O19 Ti1 1.949(6) 2_655 ?
O26 Mo4 1.889(6) 2_655 ?
O27 Ti1 2.058(6) 2_655 ?
Mo8 O28 1.705(7) . ?
Mo8 O29 1.712(7) . ?
Mo8 O30 1.966(6) . ?
Mo8 O31 1.886(6) . ?
Mo8 O32 2.321(6) . ?
Mo8 O33 2.198(6) . ?
Mo9 O30 1.899(6) . ?
Mo9 O32 2.309(5) . ?
Mo9 O34 2.339(6) . ?
Mo9 O47 1.969(6) . ?
Mo9 O50 1.706(6) . ?
Mo9 O51 1.695(7) . ?
Mo10 O38 2.332(6) . ?
Mo10 O40 2.298(5) . ?
Mo10 O44 1.900(6) . ?
Mo10 O45 1.719(7) . ?
Mo10 O46 1.709(7) . ?
Mo10 O47 1.929(6) . ?
Mo11 O40 2.299(5) . ?
Mo11 O41 2.215(6) . ?
Mo11 O42 1.722(7) . ?
Mo11 O43 1.702(7) . ?
Mo11 O44 1.968(6) . ?
Mo11 O53 1.891(6) 2_556 ?
Mo12 O37 1.968(6) . ?
Mo12 O38 2.127(6) . ?
Mo12 O39 1.696(6) . ?
Mo12 O40 2.458(5) . ?
Mo12 O41 1.768(6) . ?
Mo12 O52 1.833(6) 2_556 ?
Mo13 O34 1.940(6) . ?
Mo13 O37 2.219(5) . ?
Mo13 O38 1.953(6) . ?
Mo13 O47 2.251(6) . ?
Mo13 O48 1.709(6) . ?
Mo13 O49 1.702(6) . ?
Mo14 O32 2.428(5) . ?
Mo14 O33 1.775(6) . ?
Mo14 O34 2.153(6) . ?
Mo14 O35 1.808(6) . ?
Mo14 O36 1.702(6) . ?
Mo14 O37 1.967(6) . ?
As2 O32 1.789(5) . ?
As2 O40 1.788(5) . ?
As2 O54 1.787(5) . ?
Ti2 Ti2 3.242(3) 2_556 ?
Ti2 O31 1.857(6) . ?
Ti2 O35 1.969(6) . ?
Ti2 O52 1.954(6) . ?
Ti2 O53 1.855(6) . ?
Ti2 O54 2.073(5) 2_556 ?
Ti2 O54 2.058(5) . ?
O52 Mo12 1.833(6) 2_556 ?
O53 Mo11 1.891(6) 2_556 ?
O54 Ti2 2.073(5) 2_556 ?

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
O1 Mo1 O3 161.6(3) . . ?
O1 Mo1 O4 99.0(3) . . ?
O1 Mo1 O5 96.5(3) . . ?
O1 Mo1 O6 90.2(3) . . ?
O2 Mo1 O1 104.6(3) . . ?
O2 Mo1 O3 93.1(3) . . ?
O2 Mo1 O4 103.0(3) . . ?
O2 Mo1 O5 98.1(3) . . ?
O2 Mo1 O6 163.7(3) . . ?
O3 Mo1 O6 71.6(2) . . ?
O4 Mo1 O3 81.4(2) . . ?
O4 Mo1 O5 149.6(3) . . ?
O4 Mo1 O6 80.8(2) . . ?
O5 Mo1 O3 75.8(2) . . ?
O5 Mo1 O6 73.1(2) . . ?
O5 Mo2 O6 74.9(2) . . ?
O5 Mo2 O7 87.7(2) . . ?
O5 Mo2 O10 151.8(2) . . ?
O6 Mo2 O7 71.6(2) . . ?
O8 Mo2 O5 99.6(3) . . ?
O8 Mo2 O6 94.7(3) . . ?
O8 Mo2 O7 162.4(3) . . ?
O8 Mo2 O10 95.2(3) . . ?
O9 Mo2 O5 98.8(3) . . ?
O9 Mo2 O6 159.7(3) . . ?
O9 Mo2 O7 89.1(3) . . ?
O9 Mo2 O8 105.4(4) . . ?
O9 Mo2 O10 100.2(3) . . ?
O10 Mo2 O6 80.1(2) . . ?
O10 Mo2 O7 72.0(2) . . ?
O10 Mo3 O11 72.0(2) . . ?
O10 Mo3 O15 79.8(2) . . ?
O12 Mo3 O10 99.4(3) . . ?
O12 Mo3 O11 88.9(3) . . ?
O12 Mo3 O14 99.4(3) . . ?
O12 Mo3 O15 159.9(3) . . ?
O13 Mo3 O10 94.4(3) . . ?
O13 Mo3 O11 161.7(3) . . ?
O13 Mo3 O12 105.7(4) . . ?
O13 Mo3 O14 99.8(3) . . ?
O13 Mo3 O15 94.4(3) . . ?
O14 Mo3 O10 152.4(2) . . ?
O14 Mo3 O11 88.4(2) . . ?
O14 Mo3 O15 75.6(2) . . ?
O15 Mo3 O11 71.7(2) . . ?
O14 Mo4 O15 74.0(2) . . ?
O14 Mo4 O18 74.9(2) . . ?
O16 Mo4 O14 96.7(3) . . ?
O16 Mo4 O15 90.3(3) . . ?
O16 Mo4 O18 161.4(3) . . ?
O16 Mo4 O26 98.7(3) . 2_655 ?
O17 Mo4 O14 98.3(3) . . ?
O17 Mo4 O15 164.3(3) . . ?
O17 Mo4 O16 104.4(3) . . ?
O17 Mo4 O18 93.4(3) . . ?
O17 Mo4 O26 101.8(3) . 2_655 ?
O18 Mo4 O15 71.5(2) . . ?
O26 Mo4 O14 150.7(3) 2_655 . ?
O26 Mo4 O15 81.1(2) 2_655 . ?
O26 Mo4 O18 82.7(2) 2_655 . ?
O11 Mo5 O15 72.7(2) . . ?
O18 Mo5 O11 90.1(2) . . ?
O18 Mo5 O15 75.1(2) . . ?
O18 Mo5 O19 96.1(3) . . ?
O18 Mo5 O21 152.8(3) . . ?
O19 Mo5 O11 157.2(2) . . ?
O19 Mo5 O15 87.6(2) . . ?
O19 Mo5 O21 90.2(2) . . ?
O20 Mo5 O11 96.5(3) . . ?
O20 Mo5 O15 169.0(3) . . ?
O20 Mo5 O18 103.6(3) . . ?
O20 Mo5 O19 103.4(3) . . ?
O20 Mo5 O21 100.6(3) . . ?
O21 Mo5 O11 74.9(2) . . ?
O21 Mo5 O15 78.7(2) . . ?
O7 Mo6 O10 74.6(2) . . ?
O7 Mo6 O11 135.1(2) . . ?
O7 Mo6 O21 74.2(2) . . ?
O11 Mo6 O10 74.1(2) . . ?
O11 Mo6 O21 73.9(2) . . ?
O21 Mo6 O10 88.9(2) . . ?
O22 Mo6 O7 104.2(3) . . ?
O22 Mo6 O10 82.8(3) . . ?
O22 Mo6 O11 102.8(3) . . ?
O22 Mo6 O21 171.6(3) . . ?
O23 Mo6 O7 104.4(3) . . ?
O23 Mo6 O10 175.4(3) . . ?
O23 Mo6 O11 104.3(3) . . ?
O23 Mo6 O21 86.5(3) . . ?
O23 Mo6 O22 101.8(3) . . ?
O3 Mo7 O6 75.0(2) . . ?
O3 Mo7 O7 90.6(3) . . ?
O3 Mo7 O21 152.6(3) . . ?
O3 Mo7 O25 96.2(3) . . ?
O7 Mo7 O6 72.3(2) . . ?
O21 Mo7 O6 78.4(2) . . ?
O21 Mo7 O7 74.7(2) . . ?
O24 Mo7 O3 103.3(3) . . ?
O24 Mo7 O6 166.9(3) . . ?
O24 Mo7 O7 94.8(3) . . ?
O24 Mo7 O21 101.0(3) . . ?
O24 Mo7 O25 104.1(3) . . ?
O25 Mo7 O6 89.0(2) . . ?
O25 Mo7 O7 157.8(2) . . ?
O25 Mo7 O21 90.1(2) . . ?
O6 As1 O15 101.0(3) . . ?
O27 As1 O6 98.4(2) . . ?
O27 As1 O15 98.6(2) . . ?
O4 Ti1 Ti1 131.0(2) . 2_655 ?
O4 Ti1 O19 91.9(3) . 2_655 ?
O4 Ti1 O25 91.6(3) . . ?
O4 Ti1 O27 169.0(2) . 2_655 ?
O4 Ti1 O27 93.1(2) . . ?
O19 Ti1 Ti1 87.76(18) 2_655 2_655 ?
O19 Ti1 O25 175.5(2) 2_655 . ?
O19 Ti1 O27 86.0(2) 2_655 2_655 ?
O19 Ti1 O27 90.4(2) 2_655 . ?
O25 Ti1 Ti1 87.79(17) . 2_655 ?
O25 Ti1 O27 90.0(2) . 2_655 ?
O25 Ti1 O27 86.6(2) . . ?
O26 Ti1 Ti1 132.4(2) . 2_655 ?
O26 Ti1 O4 96.6(3) . . ?
O26 Ti1 O19 91.3(3) . 2_655 ?
O26 Ti1 O25 91.1(3) . . ?
O26 Ti1 O27 94.2(2) . 2_655 ?
O26 Ti1 O27 170.0(3) . . ?
O27 Ti1 Ti1 37.93(15) . 2_655 ?
O27 Ti1 Ti1 38.16(16) 2_655 2_655 ?
O27 Ti1 O27 76.1(2) 2_655 . ?
Mo7 O3 Mo1 119.1(3) . . ?
Ti1 O4 Mo1 150.0(3) . . ?
Mo2 O5 Mo1 116.8(3) . . ?
Mo1 O6 Mo7 91.90(18) . . ?
Mo2 O6 Mo1 91.51(19) . . ?
Mo2 O6 Mo7 101.9(2) . . ?
As1 O6 Mo1 118.4(3) . . ?
As1 O6 Mo2 119.0(3) . . ?
As1 O6 Mo7 126.2(3) . . ?
Mo6 O7 Mo2 103.9(2) . . ?
Mo6 O7 Mo7 106.1(3) . . ?
Mo7 O7 Mo2 110.5(3) . . ?
Mo2 O10 Mo3 144.2(4) . . ?
Mo2 O10 Mo6 107.4(3) . . ?
Mo3 O10 Mo6 107.6(3) . . ?
Mo5 O11 Mo3 110.1(2) . . ?
Mo6 O11 Mo3 104.3(3) . . ?
Mo6 O11 Mo5 105.8(3) . . ?
Mo3 O14 Mo4 115.7(3) . . ?
Mo3 O15 Mo4 90.95(18) . . ?
Mo3 O15 Mo5 101.6(2) . . ?
Mo4 O15 Mo5 92.32(18) . . ?
As1 O15 Mo3 119.1(3) . . ?
As1 O15 Mo4 118.0(3) . . ?
As1 O15 Mo5 126.7(3) . . ?
Mo5 O18 Mo4 118.3(3) . . ?
Mo5 O19 Ti1 136.0(3) . 2_655 ?
Mo5 O21 Mo6 102.4(2) . . ?
Mo5 O21 Mo7 155.2(3) . . ?
Mo7 O21 Mo6 101.9(2) . . ?
Mo7 O25 Ti1 133.7(3) . . ?
Ti1 O26 Mo4 148.3(3) . 2_655 ?
As1 O27 Ti1 126.9(3) . 2_655 ?
As1 O27 Ti1 127.5(3) . . ?
Ti1 O27 Ti1 103.9(2) 2_655 . ?
O28 Mo8 O29 105.0(4) . . ?
O28 Mo8 O30 95.9(3) . . ?
O28 Mo8 O31 98.5(3) . . ?
O28 Mo8 O32 91.3(3) . . ?
O28 Mo8 O33 161.7(3) . . ?
O29 Mo8 O30 98.7(3) . . ?
O29 Mo8 O31 102.0(3) . . ?
O29 Mo8 O32 162.9(3) . . ?
O29 Mo8 O33 92.4(3) . . ?
O30 Mo8 O32 73.9(2) . . ?
O30 Mo8 O33 75.5(2) . . ?
O31 Mo8 O30 150.7(3) . . ?
O31 Mo8 O32 80.4(2) . . ?
O31 Mo8 O33 83.1(2) . . ?
O33 Mo8 O32 70.9(2) . . ?
O30 Mo9 O32 75.4(2) . . ?
O30 Mo9 O34 89.1(2) . . ?
O30 Mo9 O47 152.2(2) . . ?
O32 Mo9 O34 71.7(2) . . ?
O47 Mo9 O32 79.4(2) . . ?
O47 Mo9 O34 71.8(2) . . ?
O50 Mo9 O30 99.9(3) . . ?
O50 Mo9 O32 160.5(3) . . ?
O50 Mo9 O34 89.5(3) . . ?
O50 Mo9 O47 100.0(3) . . ?
O51 Mo9 O30 99.5(3) . . ?
O51 Mo9 O32 93.9(3) . . ?
O51 Mo9 O34 160.9(3) . . ?
O51 Mo9 O47 93.7(3) . . ?
O51 Mo9 O50 105.6(4) . . ?
O40 Mo10 O38 72.15(19) . . ?
O44 Mo10 O38 87.8(2) . . ?
O44 Mo10 O40 75.2(2) . . ?
O44 Mo10 O47 152.6(2) . . ?
O45 Mo10 O38 89.4(3) . . ?
O45 Mo10 O40 160.6(3) . . ?
O45 Mo10 O44 98.7(3) . . ?
O45 Mo10 O47 100.3(3) . . ?
O46 Mo10 O38 162.4(3) . . ?
O46 Mo10 O40 93.8(3) . . ?
O46 Mo10 O44 99.0(3) . . ?
O46 Mo10 O45 105.4(3) . . ?
O46 Mo10 O47 94.7(3) . . ?
O47 Mo10 O38 73.0(2) . . ?
O47 Mo10 O40 80.3(2) . . ?
O41 Mo11 O40 71.6(2) . . ?
O42 Mo11 O40 91.3(3) . . ?
O42 Mo11 O41 162.5(3) . . ?
O42 Mo11 O44 96.5(3) . . ?
O42 Mo11 O53 99.0(3) . 2_556 ?
O43 Mo11 O40 162.8(3) . . ?
O43 Mo11 O41 91.5(3) . . ?
O43 Mo11 O42 105.3(4) . . ?
O43 Mo11 O44 99.3(3) . . ?
O43 Mo11 O53 100.6(3) . 2_556 ?
O44 Mo11 O40 74.0(2) . . ?
O44 Mo11 O41 75.4(2) . . ?
O53 Mo11 O40 80.7(2) 2_556 . ?
O53 Mo11 O41 82.5(2) 2_556 . ?
O53 Mo11 O44 150.5(2) 2_556 . ?
O37 Mo12 O38 75.6(2) . . ?
O37 Mo12 O40 78.0(2) . . ?
O38 Mo12 O40 72.57(19) . . ?
O39 Mo12 O37 101.1(3) . . ?
O39 Mo12 O38 95.4(3) . . ?
O39 Mo12 O40 167.8(3) . . ?
O39 Mo12 O41 103.4(3) . . ?
O39 Mo12 O52 104.1(3) . 2_556 ?
O41 Mo12 O37 152.5(3) . . ?
O41 Mo12 O38 89.7(2) . . ?
O41 Mo12 O40 75.4(2) . . ?
O41 Mo12 O52 96.2(3) . 2_556 ?
O52 Mo12 O37 89.8(2) 2_556 . ?
O52 Mo12 O38 157.7(2) 2_556 . ?
O52 Mo12 O40 88.1(2) 2_556 . ?
O34 Mo13 O37 73.9(2) . . ?
O34 Mo13 O38 135.1(2) . . ?
O34 Mo13 O47 74.3(2) . . ?
O37 Mo13 O47 88.3(2) . . ?
O38 Mo13 O37 73.7(2) . . ?
O38 Mo13 O47 74.5(2) . . ?
O48 Mo13 O34 104.6(3) . . ?
O48 Mo13 O37 172.3(3) . . ?
O48 Mo13 O38 103.4(3) . . ?
O48 Mo13 O47 84.0(3) . . ?
O49 Mo13 O34 104.2(3) . . ?
O49 Mo13 O37 86.3(3) . . ?
O49 Mo13 O38 103.9(3) . . ?
O49 Mo13 O47 174.6(3) . . ?
O49 Mo13 O48 101.4(3) . . ?
O33 Mo14 O32 75.4(2) . . ?
O33 Mo14 O34 89.8(3) . . ?
O33 Mo14 O35 96.4(3) . . ?
O33 Mo14 O37 152.7(2) . . ?
O34 Mo14 O32 72.6(2) . . ?
O35 Mo14 O32 88.2(2) . . ?
O35 Mo14 O34 157.7(2) . . ?
O35 Mo14 O37 90.6(2) . . ?
O36 Mo14 O32 168.3(3) . . ?
O36 Mo14 O33 103.6(3) . . ?
O36 Mo14 O34 95.8(3) . . ?
O36 Mo14 O35 103.5(3) . . ?
O36 Mo14 O37 100.4(3) . . ?
O37 Mo14 O32 78.4(2) . . ?
O37 Mo14 O34 74.9(2) . . ?
O40 As2 O32 101.5(2) . . ?
O54 As2 O32 98.8(2) . . ?
O54 As2 O40 98.4(2) . . ?
O31 Ti2 Ti2 132.3(2) . 2_556 ?
O31 Ti2 O35 91.4(3) . . ?
O31 Ti2 O52 91.5(3) . . ?
O31 Ti2 O54 93.9(2) . . ?
O31 Ti2 O54 170.3(2) . 2_556 ?
O35 Ti2 Ti2 87.59(18) . 2_556 ?
O35 Ti2 O54 89.8(2) . 2_556 ?
O35 Ti2 O54 86.4(2) . . ?
O52 Ti2 Ti2 87.91(17) . 2_556 ?
O52 Ti2 O35 175.5(2) . . ?
O52 Ti2 O54 86.8(2) . 2_556 ?
O52 Ti2 O54 89.9(2) . . ?
O53 Ti2 Ti2 130.8(2) . 2_556 ?
O53 Ti2 O31 96.9(3) . . ?
O53 Ti2 O35 90.4(3) . . ?
O53 Ti2 O52 92.7(3) . . ?
O53 Ti2 O54 92.7(2) . 2_556 ?
O53 Ti2 O54 168.8(3) . . ?
O54 Ti2 Ti2 38.47(15) . 2_556 ?
O54 Ti2 Ti2 38.13(14) 2_556 2_556 ?
O54 Ti2 O54 76.6(2) . 2_556 ?
Mo9 O30 Mo8 116.6(3) . . ?
Ti2 O31 Mo8 149.0(4) . . ?
Mo8 O32 Mo14 92.25(19) . . ?
Mo9 O32 Mo8 90.51(19) . . ?
Mo9 O32 Mo14 101.8(2) . . ?
As2 O32 Mo8 118.3(3) . . ?
As2 O32 Mo9 118.9(3) . . ?
As2 O32 Mo14 126.7(3) . . ?
Mo14 O33 Mo8 118.7(3) . . ?
Mo13 O34 Mo9 104.7(3) . . ?
Mo13 O34 Mo14 105.8(3) . . ?
Mo14 O34 Mo9 109.9(2) . . ?
Mo14 O35 Ti2 135.2(3) . . ?
Mo12 O37 Mo13 101.8(2) . . ?
Mo14 O37 Mo12 155.5(3) . . ?
Mo14 O37 Mo13 102.4(2) . . ?
Mo12 O38 Mo10 110.8(2) . . ?
Mo13 O38 Mo10 103.3(2) . . ?
Mo13 O38 Mo12 105.6(3) . . ?
Mo10 O40 Mo11 91.15(18) . . ?
Mo10 O40 Mo12 101.1(2) . . ?
Mo11 O40 Mo12 92.20(18) . . ?
As2 O40 Mo10 118.8(3) . . ?
As2 O40 Mo11 118.9(3) . . ?
As2 O40 Mo12 126.6(3) . . ?
Mo12 O41 Mo11 118.4(3) . . ?
Mo10 O44 Mo11 116.1(3) . . ?
Mo9 O47 Mo13 107.0(3) . . ?
Mo10 O47 Mo9 145.0(3) . . ?
Mo10 O47 Mo13 107.1(3) . . ?
Mo12 O52 Ti2 134.3(3) 2_556 . ?
Ti2 O53 Mo11 148.6(3) . 2_556 ?
As2 O54 Ti2 126.8(3) . . ?
As2 O54 Ti2 127.7(3) . 2_556 ?
Ti2 O54 Ti2 103.4(2) . 2_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.152 0.500 1.000 301.3 229.1 ?
2 -0.037 0.500 0.500 314.8 197.7 ?


_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_190906-2
_database_code_depnum_ccdc_archive 'CCDC 1969425'
loop_
_audit_author_name
_audit_author_address
XUWJ
;NENU
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo14 O54 Sb2 Ti2, 14(O), 8(N), 2(C4 N)'
_chemical_formula_sum            'C8 Mo14 N10 O68 Sb2 Ti2'
_chemical_formula_weight         3006.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   18.5779(9)
_cell_length_b                   10.1395(4)
_cell_length_c                   20.0740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.335(2)
_cell_angle_gamma                90
_cell_volume                     3781.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.042
_cell_measurement_theta_min      2.501
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ad
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      292.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ad
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6200
_reflns_number_total             7441
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+32.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Sb1 Sb 1.08332(2) 1.27495(4) 0.00586(2) 0.01386(9) Uani 1 1 d . . . . .
Mo1 Mo 1.13186(3) 1.22473(5) -0.16553(3) 0.01895(12) Uani 1 1 d . . . . .
Mo2 Mo 1.25940(3) 1.32532(5) -0.06305(3) 0.01998(12) Uani 1 1 d . . . . .
Mo3 Mo 1.22657(3) 1.34016(5) 0.12156(3) 0.01701(12) Uani 1 1 d . . . . .
Mo4 Mo 1.07037(3) 1.25289(5) 0.18482(2) 0.01639(12) Uani 1 1 d . . . . .
Mo5 Mo 1.16849(3) 0.99756(5) 0.12235(2) 0.01343(11) Uani 1 1 d . . . . .
Mo6 Mo 1.20311(3) 0.98161(5) -0.06691(2) 0.01567(12) Uani 1 1 d . . . . .
Mo7 Mo 1.31376(3) 1.09058(5) 0.04589(3) 0.01865(12) Uani 1 1 d . . . . .
Ti1 Ti 0.98469(6) 1.00593(10) 0.07892(5) 0.0156(2) Uani 1 1 d . . . . .
O1 O 1.0904(3) 1.3752(5) -0.1556(3) 0.0308(11) Uani 1 1 d . . . . .
O2 O 1.2315(2) 1.2878(5) -0.1530(2) 0.0254(10) Uani 1 1 d . . . . .
O3 O 1.1947(2) 1.0405(4) -0.1500(2) 0.0212(9) Uani 1 1 d . . . . .
O4 O 1.0536(2) 1.1178(4) -0.1377(2) 0.0201(9) Uani 1 1 d . . . . .
O5 O 1.1324(3) 1.1993(5) -0.2498(2) 0.0327(11) Uani 1 1 d . . . . .
O6 O 1.1576(2) 1.2085(4) -0.05610(19) 0.0164(8) Uani 1 1 d . . . . .
O7 O 1.2185(3) 1.4749(5) -0.0524(2) 0.0329(11) Uani 1 1 d . . . . .
O8 O 1.2602(2) 1.2863(4) 0.0329(2) 0.0207(9) Uani 1 1 d . . . . .
O9 O 1.2925(2) 1.1029(4) -0.0495(2) 0.0201(9) Uani 1 1 d . . . . .
O10 O 1.3479(2) 1.3596(5) -0.0770(2) 0.0345(12) Uani 1 1 d . . . . .
O11 O 1.1926(3) 1.4866(5) 0.0936(2) 0.0308(11) Uani 1 1 d . . . . .
O12 O 1.1693(2) 1.3186(4) 0.2000(2) 0.0201(9) Uani 1 1 d . . . . .
O13 O 1.2613(2) 1.1209(4) 0.1287(2) 0.0190(9) Uani 1 1 d . . . . .
O14 O 1.3065(2) 1.3805(5) 0.1592(2) 0.0301(11) Uani 1 1 d . . . . .
O15 O 1.1318(2) 1.2213(4) 0.08992(19) 0.0149(8) Uani 1 1 d . . . . .
O16 O 1.0341(2) 1.4001(4) 0.1578(2) 0.0277(10) Uani 1 1 d . . . . .
O17 O 1.0044(2) 1.1414(4) 0.1412(2) 0.0200(9) Uani 1 1 d . . . . .
O18 O 1.1345(2) 1.0723(4) 0.19673(19) 0.0173(8) Uani 1 1 d . . . . .
O19 O 1.0454(2) 1.2403(5) 0.2671(2) 0.0272(10) Uani 1 1 d . . . . .
O20 O 1.0829(2) 0.9354(4) 0.0920(2) 0.0175(8) Uani 1 1 d . . . . .
O21 O 1.2049(2) 1.0068(4) 0.0310(2) 0.0177(8) Uani 1 1 d . . . . .
O22 O 1.2090(2) 0.8588(4) 0.1514(2) 0.0262(10) Uani 1 1 d . . . . .
O23 O 1.3917(2) 1.1812(5) 0.0555(2) 0.0319(11) Uani 1 1 d . . . . .
O24 O 1.3446(2) 0.9322(5) 0.0549(3) 0.0327(11) Uani 1 1 d . . . . .
O25 O 0.8899(2) 1.0779(4) 0.0598(2) 0.0172(8) Uani 1 1 d . . . . .
O26 O 1.0247(2) 1.1146(4) 0.00119(19) 0.0148(8) Uani 1 1 d . . . . .
O27 O 1.2490(2) 0.8383(5) -0.0753(2) 0.0296(11) Uani 1 1 d . . . . .
O28 O 1.1216(4) 1.6543(6) -0.1311(3) 0.0572(16) Uiso 1 1 d . . . . .
O29 O 1.2387(11) 1.572(2) -0.2020(10) 0.242(9) Uiso 1 1 d . . . . .
O30 O 1.1663(4) 0.8321(7) -0.2445(4) 0.0647(18) Uiso 1 1 d . . . . .
O31 O 1.0709(3) 1.6729(6) 0.1563(3) 0.0504(15) Uani 1 1 d . . . . .
O32 O 1.3129(4) 0.6663(7) 0.1687(3) 0.0609(17) Uiso 1 1 d . . . . .
O33 O 0.9457(5) 1.0230(10) 0.3255(5) 0.105(3) Uiso 1 1 d . . . . .
O34 O 1.4507(8) 1.4561(15) 0.0598(7) 0.165(5) Uiso 1 1 d . . . . .
N1 N 1.3218(3) 1.0831(5) 0.2531(3) 0.0291(13) Uani 1 1 d . . . . .
N2 N 1.0602(3) 0.8722(6) 0.2692(3) 0.0292(13) Uani 1 1 d . . . . .
N3 N 0.8929(4) 1.3238(6) -0.0156(3) 0.0389(16) Uani 1 1 d . . . . .
N4 N 1.3270(6) 0.6529(11) 0.0210(5) 0.084(3) Uiso 1 1 d . . . . .
N5 N 1.4507(3) 0.9845(6) -0.1435(3) 0.0305(13) Uiso 1 1 d . . . . .
C1 C 1.5091(5) 0.9328(8) -0.1879(4) 0.0431(19) Uiso 1 1 d . . . . .
C2 C 1.4222(5) 0.8710(9) -0.1022(4) 0.047(2) Uiso 1 1 d . . . . .
C3 C 1.3914(5) 1.0428(9) -0.1849(5) 0.049(2) Uiso 1 1 d . . . . .
C4 C 1.4811(5) 1.0891(9) -0.0977(4) 0.048(2) Uiso 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
Sb1 O6 1.981(4) . ?
Sb1 O15 1.984(4) . ?
Sb1 O26 1.959(4) . ?
Mo1 O1 1.722(5) . ?
Mo1 O2 1.973(4) . ?
Mo1 O3 2.224(4) . ?
Mo1 O4 1.901(4) . ?
Mo1 O5 1.712(5) . ?
Mo1 O6 2.251(4) . ?
Mo2 O2 1.913(4) . ?
Mo2 O6 2.237(4) . ?
Mo2 O7 1.711(5) . ?
Mo2 O8 1.966(4) . ?
Mo2 O9 2.352(4) . ?
Mo2 O10 1.706(4) . ?
Mo3 O8 1.968(4) . ?
Mo3 O11 1.706(5) . ?
Mo3 O12 1.917(4) . ?
Mo3 O13 2.319(4) . ?
Mo3 O14 1.712(4) . ?
Mo3 O15 2.223(4) . ?
Mo4 O12 1.977(4) . ?
Mo4 O15 2.249(4) . ?
Mo4 O16 1.724(4) . ?
Mo4 O17 1.880(4) . ?
Mo4 O18 2.196(4) . ?
Mo4 O19 1.723(4) . ?
Mo5 O13 2.134(4) . ?
Mo5 O15 2.456(4) . ?
Mo5 O18 1.793(4) . ?
Mo5 O20 1.812(4) . ?
Mo5 O21 1.961(4) . ?
Mo5 O22 1.698(4) . ?
Mo6 O3 1.778(4) . ?
Mo6 O6 2.461(4) . ?
Mo6 O9 2.094(4) . ?
Mo6 O21 1.982(4) . ?
Mo6 O25 1.836(4) 3_775 ?
Mo6 O27 1.694(4) . ?
Mo7 O8 2.234(4) . ?
Mo7 O9 1.956(4) . ?
Mo7 O13 1.956(4) . ?
Mo7 O21 2.213(4) . ?
Mo7 O23 1.725(5) . ?
Mo7 O24 1.714(5) . ?
Ti1 Ti1 3.225(2) 3_775 ?
Ti1 O4 1.866(4) 3_775 ?
Ti1 O17 1.892(4) . ?
Ti1 O20 1.976(4) . ?
Ti1 O25 1.943(4) . ?
Ti1 O26 2.053(4) . ?
Ti1 O26 2.027(4) 3_775 ?
O4 Ti1 1.866(4) 3_775 ?
O25 Mo6 1.836(4) 3_775 ?
O26 Ti1 2.027(4) 3_775 ?
N5 C1 1.503(10) . ?
N5 C2 1.515(10) . ?
N5 C3 1.499(11) . ?
N5 C4 1.511(10) . ?

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 Sb1 O15 97.26(16) . . ?
O26 Sb1 O6 94.39(16) . . ?
O26 Sb1 O15 93.60(16) . . ?
O1 Mo1 O2 96.8(2) . . ?
O1 Mo1 O3 164.4(2) . . ?
O1 Mo1 O4 97.3(2) . . ?
O1 Mo1 O6 92.5(2) . . ?
O2 Mo1 O3 76.29(18) . . ?
O2 Mo1 O6 72.88(16) . . ?
O3 Mo1 O6 72.17(15) . . ?
O4 Mo1 O2 150.04(18) . . ?
O4 Mo1 O3 83.23(17) . . ?
O4 Mo1 O6 80.20(16) . . ?
O5 Mo1 O1 104.7(2) . . ?
O5 Mo1 O2 99.5(2) . . ?
O5 Mo1 O3 90.3(2) . . ?
O5 Mo1 O4 102.3(2) . . ?
O5 Mo1 O6 162.0(2) . . ?
O2 Mo2 O6 74.27(16) . . ?
O2 Mo2 O8 152.20(18) . . ?
O2 Mo2 O9 89.32(18) . . ?
O6 Mo2 O9 72.87(14) . . ?
O7 Mo2 O2 100.1(2) . . ?
O7 Mo2 O6 94.9(2) . . ?
O7 Mo2 O8 93.3(2) . . ?
O7 Mo2 O9 162.06(19) . . ?
O8 Mo2 O6 80.44(16) . . ?
O8 Mo2 O9 72.11(16) . . ?
O10 Mo2 O2 98.2(2) . . ?
O10 Mo2 O6 159.2(2) . . ?
O10 Mo2 O7 105.6(2) . . ?
O10 Mo2 O8 101.5(2) . . ?
O10 Mo2 O9 87.9(2) . . ?
O8 Mo3 O13 72.54(16) . . ?
O8 Mo3 O15 81.15(16) . . ?
O11 Mo3 O8 93.6(2) . . ?
O11 Mo3 O12 99.4(2) . . ?
O11 Mo3 O13 163.03(19) . . ?
O11 Mo3 O14 104.8(2) . . ?
O11 Mo3 O15 95.0(2) . . ?
O12 Mo3 O8 153.09(17) . . ?
O12 Mo3 O13 89.73(16) . . ?
O12 Mo3 O15 74.36(16) . . ?
O14 Mo3 O8 100.8(2) . . ?
O14 Mo3 O12 98.6(2) . . ?
O14 Mo3 O13 87.79(19) . . ?
O14 Mo3 O15 159.9(2) . . ?
O15 Mo3 O13 73.61(14) . . ?
O12 Mo4 O15 72.68(15) . . ?
O12 Mo4 O18 76.18(16) . . ?
O16 Mo4 O12 96.8(2) . . ?
O16 Mo4 O15 93.21(19) . . ?
O16 Mo4 O17 97.0(2) . . ?
O16 Mo4 O18 165.16(19) . . ?
O17 Mo4 O12 151.31(17) . . ?
O17 Mo4 O15 81.53(16) . . ?
O17 Mo4 O18 84.31(17) . . ?
O18 Mo4 O15 72.31(14) . . ?
O19 Mo4 O12 97.6(2) . . ?
O19 Mo4 O15 160.42(19) . . ?
O19 Mo4 O16 105.0(2) . . ?
O19 Mo4 O17 102.9(2) . . ?
O19 Mo4 O18 89.01(19) . . ?
O13 Mo5 O15 72.38(14) . . ?
O18 Mo5 O13 89.49(17) . . ?
O18 Mo5 O15 74.42(16) . . ?
O18 Mo5 O20 96.54(18) . . ?
O18 Mo5 O21 152.11(18) . . ?
O20 Mo5 O13 158.62(17) . . ?
O20 Mo5 O15 89.46(15) . . ?
O20 Mo5 O21 90.51(17) . . ?
O21 Mo5 O13 75.23(16) . . ?
O21 Mo5 O15 78.72(15) . . ?
O22 Mo5 O13 96.25(19) . . ?
O22 Mo5 O15 168.16(18) . . ?
O22 Mo5 O18 102.8(2) . . ?
O22 Mo5 O20 102.3(2) . . ?
O22 Mo5 O21 101.9(2) . . ?
O3 Mo6 O6 74.96(16) . . ?
O3 Mo6 O9 91.41(18) . . ?
O3 Mo6 O21 152.61(18) . . ?
O3 Mo6 O25 96.10(19) . 3_775 ?
O9 Mo6 O6 73.07(15) . . ?
O21 Mo6 O6 78.20(15) . . ?
O21 Mo6 O9 75.52(16) . . ?
O25 Mo6 O6 88.64(16) 3_775 . ?
O25 Mo6 O9 157.71(17) 3_775 . ?
O25 Mo6 O21 88.57(17) 3_775 . ?
O27 Mo6 O3 103.7(2) . . ?
O27 Mo6 O6 169.81(19) . . ?
O27 Mo6 O9 97.0(2) . . ?
O27 Mo6 O21 101.8(2) . . ?
O27 Mo6 O25 101.6(2) . 3_775 ?
O9 Mo7 O8 75.00(17) . . ?
O9 Mo7 O13 136.27(17) . . ?
O9 Mo7 O21 73.30(16) . . ?
O13 Mo7 O8 74.71(16) . . ?
O13 Mo7 O21 73.49(16) . . ?
O21 Mo7 O8 85.35(15) . . ?
O23 Mo7 O8 85.0(2) . . ?
O23 Mo7 O9 103.9(2) . . ?
O23 Mo7 O13 104.1(2) . . ?
O23 Mo7 O21 170.4(2) . . ?
O24 Mo7 O8 173.00(19) . . ?
O24 Mo7 O9 103.2(2) . . ?
O24 Mo7 O13 103.0(2) . . ?
O24 Mo7 O21 87.66(19) . . ?
O24 Mo7 O23 102.0(2) . . ?
O4 Ti1 Ti1 131.79(14) 3_775 3_775 ?
O4 Ti1 O17 98.23(19) 3_775 . ?
O4 Ti1 O20 91.56(18) 3_775 . ?
O4 Ti1 O25 91.69(18) 3_775 . ?
O4 Ti1 O26 93.72(18) 3_775 3_775 ?
O4 Ti1 O26 169.26(18) 3_775 . ?
O17 Ti1 Ti1 129.94(14) . 3_775 ?
O17 Ti1 O20 89.98(18) . . ?
O17 Ti1 O25 91.70(18) . . ?
O17 Ti1 O26 92.47(17) . . ?
O17 Ti1 O26 167.91(18) . 3_775 ?
O20 Ti1 Ti1 87.09(13) . 3_775 ?
O20 Ti1 O26 87.86(17) . 3_775 ?
O20 Ti1 O26 87.54(17) . . ?
O25 Ti1 Ti1 89.13(13) . 3_775 ?
O25 Ti1 O20 176.09(18) . . ?
O25 Ti1 O26 88.86(17) . . ?
O25 Ti1 O26 89.76(17) . 3_775 ?
O26 Ti1 Ti1 37.49(11) . 3_775 ?
O26 Ti1 Ti1 38.07(11) 3_775 3_775 ?
O26 Ti1 O26 75.55(17) 3_775 . ?
Mo2 O2 Mo1 115.7(2) . . ?
Mo6 O3 Mo1 117.2(2) . . ?
Ti1 O4 Mo1 149.8(2) 3_775 . ?
Sb1 O6 Mo1 116.31(18) . . ?
Sb1 O6 Mo2 116.82(19) . . ?
Sb1 O6 Mo6 127.92(18) . . ?
Mo1 O6 Mo6 93.06(14) . . ?
Mo2 O6 Mo1 94.30(14) . . ?
Mo2 O6 Mo6 101.43(15) . . ?
Mo2 O8 Mo3 146.1(2) . . ?
Mo2 O8 Mo7 107.13(19) . . ?
Mo3 O8 Mo7 106.52(18) . . ?
Mo6 O9 Mo2 109.73(17) . . ?
Mo7 O9 Mo2 103.06(18) . . ?
Mo7 O9 Mo6 106.36(19) . . ?
Mo3 O12 Mo4 115.6(2) . . ?
Mo5 O13 Mo3 109.49(17) . . ?
Mo7 O13 Mo3 103.76(18) . . ?
Mo7 O13 Mo5 105.27(18) . . ?
Sb1 O15 Mo3 116.70(18) . . ?
Sb1 O15 Mo4 116.83(18) . . ?
Sb1 O15 Mo5 127.05(18) . . ?
Mo3 O15 Mo4 94.92(15) . . ?
Mo3 O15 Mo5 101.94(15) . . ?
Mo4 O15 Mo5 92.77(14) . . ?
Mo4 O17 Ti1 150.2(2) . . ?
Mo5 O18 Mo4 117.1(2) . . ?
Mo5 O20 Ti1 136.6(2) . . ?
Mo5 O21 Mo6 156.6(2) . . ?
Mo5 O21 Mo7 102.22(17) . . ?
Mo6 O21 Mo7 101.15(17) . . ?
Mo6 O25 Ti1 135.5(2) 3_775 . ?
Sb1 O26 Ti1 125.72(19) . 3_775 ?
Sb1 O26 Ti1 127.8(2) . . ?
Ti1 O26 Ti1 104.45(17) 3_775 . ?
C1 N5 C2 108.4(6) . . ?
C1 N5 C4 109.7(6) . . ?
C3 N5 C1 109.8(6) . . ?
C3 N5 C2 110.2(6) . . ?
C3 N5 C4 109.4(6) . . ?
C4 N5 C2 109.3(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
