# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1982967'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H0 Mo4 O29 Ti4'
_chemical_formula_weight         1639.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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

_cell_length_a                   19.4496(15)
_cell_length_b                   11.4429(9)
_cell_length_c                   29.881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6650.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.261
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
' SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124982
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13640
_reflns_number_gt                10925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.990

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13640
_refine_ls_number_parameters     738
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      2.160
_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_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 0.51861(9) 1.58998(14) 0.52427(5) 0.0355(4) Uani 1 1 d . . . . .
Mo2 Mo 0.64265(9) 1.38031(13) 0.53458(5) 0.0331(4) Uani 1 1 d . . . . .
Mo3 Mo 0.61023(9) 1.61539(14) 0.46307(5) 0.0353(4) Uani 1 1 d . . . . .
Mo4 Mo 0.73441(10) 1.40581(15) 0.47352(6) 0.0388(4) Uani 1 1 d . . . . .
Ti1 Ti 0.5692(2) 1.5821(3) 0.63069(12) 0.0407(9) Uani 1 1 d . . . . .
Ti2 Ti 0.50165(19) 1.3559(3) 0.59015(12) 0.0347(7) Uani 1 1 d . . . . .
Ti3 Ti 0.75132(19) 1.6386(3) 0.40696(12) 0.0359(8) Uani 1 1 d D . . . .
Ti4 Ti 0.6840(2) 1.4105(3) 0.36788(12) 0.0398(8) Uani 1 1 d . . . . .
O1 O 0.4512(7) 1.4455(11) 0.5467(4) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.6890(7) 1.5219(11) 0.5119(4) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.6768(7) 1.5151(11) 0.4237(4) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.5587(8) 1.2719(13) 0.5447(5) 0.037(3) Uani 1 1 d . . . . .
O5 O 0.8010(7) 1.5490(12) 0.4510(4) 0.040(3) Uani 1 1 d . . . . .
O6 O 0.5650(7) 1.4756(11) 0.4862(4) 0.032(3) Uani 1 1 d . . . . .
O7 O 0.5091(8) 1.6729(12) 0.5864(5) 0.039(3) Uani 1 1 d . . . . .
O8 O 0.5908(7) 1.7053(11) 0.5155(4) 0.036(3) Uani 1 1 d . . . . .
O9 O 0.7670(8) 1.5219(12) 0.3606(4) 0.041(3) Uani 1 1 d . U . . .
O10 O 0.4856(7) 1.4686(12) 0.6374(4) 0.039(3) Uani 1 1 d . U . . .
O11 O 0.6644(8) 1.2898(11) 0.4825(5) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.6809(8) 1.7063(12) 0.3619(5) 0.039(3) Uani 1 1 d . . . . .
O13 O 0.7420(9) 1.3261(13) 0.4119(5) 0.049(4) Uani 1 1 d . U . . .
O14 O 0.6455(9) 1.6600(14) 0.6209(5) 0.052(4) Uani 1 1 d . U . . .
O15 O 0.5734(7) 1.4774(11) 0.5736(4) 0.029(3) Uani 1 1 d . . . . .
O16 O 0.6319(8) 1.5419(15) 0.3357(5) 0.047(4) Uani 1 1 d . . . . .
O17 O 0.5601(8) 1.6644(13) 0.4206(5) 0.043(3) Uani 1 1 d . . . . .
O18 O 0.4486(7) 1.6428(12) 0.4977(5) 0.045(3) Uani 1 1 d . . . . .
O19 O 0.6951(9) 1.7231(13) 0.4538(5) 0.039(4) Uani 1 1 d . . . . .
O20 O 0.6209(7) 1.4499(15) 0.6614(4) 0.044(3) Uani 1 1 d . . . . .
O21 O 0.4391(10) 1.2521(13) 0.6017(8) 0.049(5) Uani 1 1 d . . . . .
O22 O 0.5725(7) 1.2850(14) 0.6347(4) 0.040(3) Uani 1 1 d . . . . .
O23 O 0.6919(8) 1.3315(13) 0.5763(5) 0.043(3) Uani 1 1 d . . . . .
O24 O 0.5433(10) 1.6551(15) 0.6815(5) 0.060(5) Uani 1 1 d . . . . .
O25 O 0.8036(8) 1.3515(13) 0.4990(5) 0.047(4) Uani 1 1 d . . . . .
O26 O 0.6070(8) 1.3323(14) 0.3782(5) 0.051(4) Uani 1 1 d . . . . .
O27 O 0.8141(9) 1.7456(11) 0.3974(7) 0.040(4) Uani 1 1 d . . . . .
O28 O 0.7094(10) 1.3311(17) 0.3181(6) 0.065(5) Uani 1 1 d . U . . .
O29 O 0.5156(9) 0.9103(15) 0.5233(5) 0.060(4) Uani 1 1 d . . . . .
C2 C 0.6364(13) 1.653(2) 0.3384(7) 0.054(6) Uani 1 1 d . . . . .
C3 C 0.8643(19) 1.832(2) 0.3864(9) 0.086(11) Uani 1 1 d D . . . .
C4 C 0.7725(12) 1.882(2) 0.4585(10) 0.090(6) Uani 1 1 d D U . . .
C6 C 0.718(2) 1.827(3) 0.6116(13) 0.097(12) Uani 1 1 d . U . . .
C7 C 0.5036(12) 1.799(2) 0.5903(9) 0.049(5) Uani 1 1 d D U . . .
C8 C 0.5587(11) 1.149(2) 0.5310(8) 0.059(6) Uani 1 1 d D U . . .
C9 C 0.7029(10) 1.8392(17) 0.4712(7) 0.043(4) Uani 1 1 d D U . . .
C10 C 0.6384(11) 1.124(2) 0.5349(11) 0.074(5) Uani 1 1 d D U . . .
C11 C 0.3984(11) 1.3961(19) 0.5181(8) 0.047(5) Uani 1 1 d . U . . .
C12 C 0.5314(19) 1.181(3) 0.3895(14) 0.087(9) Uani 1 1 d . U . . .
C14 C 0.3265(14) 1.440(3) 0.5317(13) 0.087(9) Uani 1 1 d . U . . .
C15 C 0.5799(19) 1.725(3) 0.7145(8) 0.088(9) Uani 1 1 d D U . . .
C16 C 0.3886(17) 1.159(3) 0.6095(12) 0.095(10) Uani 1 1 d D U . . .
C18 C 0.6956(19) 1.112(3) 0.3774(12) 0.100(7) Uani 1 1 d D U . . .
C21 C 0.677(2) 1.246(4) 0.2899(13) 0.114(8) Uani 1 1 d D U . . .
C22 C 0.818(2) 1.526(4) 0.3280(14) 0.103(8) Uani 1 1 d D U . . .
C23 C 0.842(2) 1.885(4) 0.3415(12) 0.121(14) Uani 1 1 d D U . . .
C24 C 0.581(2) 1.648(4) 0.7559(13) 0.121(13) Uani 1 1 d D U . . .
C25 C 0.871(2) 1.446(4) 0.3474(17) 0.146(13) Uani 1 1 d D U . . .
C26 C 0.4266(16) 1.823(4) 0.5917(15) 0.116(11) Uani 1 1 d D U . . .
C27 C 0.8566(12) 1.596(2) 0.4812(8) 0.050(5) Uani 1 1 d . U . . .
C28 C 0.9194(16) 1.543(3) 0.4687(14) 0.101(11) Uani 1 1 d . U . . .
C29 C 0.7100(15) 1.687(2) 0.6037(11) 0.067(7) Uani 1 1 d D U . . .
C30 C 0.6147(11) 1.3397(19) 0.6589(7) 0.040(5) Uani 1 1 d . . . . .
C32 C 0.5450(14) 1.302(2) 0.3984(9) 0.059(6) Uani 1 1 d D U . . .
C35 C 0.730(2) 1.162(4) 0.2705(17) 0.154(14) Uani 1 1 d D U . . .
C37 C 0.7428(18) 1.186(4) 0.4057(14) 0.100(7) Uani 1 1 d D U . . .
C39 C 0.4374(18) 1.464(3) 0.6730(11) 0.085(8) Uani 1 1 d . U . . .
C40 C 0.377(3) 1.523(5) 0.664(2) 0.167(18) Uani 1 1 d . U . . .
C41 C 0.496(2) 1.392(3) 0.3811(14) 0.111(12) Uani 1 1 d D U . . .
C43 C 0.421(2) 1.101(4) 0.6514(13) 0.120(13) Uani 1 1 d D U . . .
C44 C 0.3295(18) 1.237(5) 0.6211(17) 0.161(19) Uani 1 1 d D U . . .
C45 C 0.552(3) 1.847(4) 0.7100(19) 0.155(16) Uani 1 1 d D U . . .
C46 C 0.7629(19) 1.606(3) 0.6237(18) 0.126(14) Uani 1 1 d D U . . .
C47 C 0.5519(14) 1.052(2) 0.5677(9) 0.074(5) Uani 1 1 d D U . . .
C48 C 0.6573(13) 1.919(3) 0.4456(11) 0.090(6) Uani 1 1 d D U . . .
C49 C 0.648(2) 1.298(3) 0.2488(13) 0.114(8) Uani 1 1 d D U . . .
C50 C 0.821(2) 1.183(5) 0.4054(18) 0.133(12) Uani 1 1 d D U . . .
C17 C 0.4981(11) 1.847(2) 0.2591(7) 0.091(8) Uani 1 1 d DG U . . .
C19 C 0.4951(10) 1.725(2) 0.2584(7) 0.087(8) Uani 1 1 d DG U . . .
C20 C 0.5399(10) 1.6603(15) 0.2847(7) 0.072(8) Uani 1 1 d DG . . . .
C33 C 0.5878(9) 1.7165(18) 0.3116(6) 0.047(6) Uani 1 1 d DG . . . .
C38 C 0.5909(9) 1.8378(18) 0.3124(6) 0.073(7) Uani 1 1 d DG U . . .
C42 C 0.5460(12) 1.9030(14) 0.2861(7) 0.089(8) Uani 1 1 d DG U . . .
C1 C 0.7540(11) 1.1357(19) 0.7376(7) 0.101(9) Uani 1 1 d DG U . . .
C5 C 0.7541(11) 1.257(2) 0.7403(7) 0.084(8) Uani 1 1 d DG U . . .
C13 C 0.7084(11) 1.3217(14) 0.7145(7) 0.108(14) Uani 1 1 d DG . . . .
C31 C 0.6626(8) 1.2651(14) 0.6861(5) 0.038(5) Uani 1 1 d DG . . . .
C34 C 0.6625(9) 1.1439(14) 0.6834(5) 0.064(7) Uani 1 1 d DG . . . .
C36 C 0.7082(12) 1.0791(13) 0.7092(7) 0.077(9) Uani 1 1 d DG . . . .


_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 O18 1.689(14) . ?
Mo1 O8 1.945(14) . ?
Mo1 O6 1.955(13) . ?
Mo1 O7 2.094(14) . ?
Mo1 O1 2.213(13) . ?
Mo1 O15 2.229(12) . ?
Mo1 Mo3 2.570(2) . ?
Mo2 O23 1.668(14) . ?
Mo2 O11 1.916(13) . ?
Mo2 O2 1.974(13) . ?
Mo2 O4 2.073(16) . ?
Mo2 O15 2.099(12) . ?
Mo2 O6 2.357(12) . ?
Mo2 Mo4 2.569(3) . ?
Mo2 Ti2 3.218(4) . ?
Mo3 O17 1.696(15) . ?
Mo3 O8 1.912(13) . ?
Mo3 O6 1.952(13) . ?
Mo3 O19 2.079(17) . ?
Mo3 O3 2.092(14) . ?
Mo3 O2 2.371(13) . ?
Mo3 Ti3 3.227(4) . ?
Mo4 O25 1.666(15) . ?
Mo4 O11 1.921(16) . ?
Mo4 O2 1.965(12) . ?
Mo4 O13 2.061(16) . ?
Mo4 O5 2.194(15) . ?
Mo4 O3 2.243(12) . ?
Mo4 Ti4 3.306(4) . ?
Ti1 O14 1.755(16) . ?
Ti1 O24 1.806(15) . ?
Ti1 O20 2.035(16) . ?
Ti1 O7 2.048(16) . ?
Ti1 O15 2.086(13) . ?
Ti1 O10 2.089(15) . ?
Ti1 Ti2 3.145(5) . ?
Ti2 O21 1.736(18) . ?
Ti2 O1 1.923(13) . ?
Ti2 O10 1.937(13) . ?
Ti2 O4 1.999(16) . ?
Ti2 O15 2.032(13) . ?
Ti2 O22 2.081(14) . ?
Ti3 O27 1.753(16) . ?
Ti3 O5 1.928(14) . ?
Ti3 O9 1.947(14) . ?
Ti3 O19 2.021(15) . ?
Ti3 O3 2.086(13) . ?
Ti3 O12 2.071(15) . ?
Ti3 Ti4 3.145(5) . ?
Ti4 O26 1.770(15) . ?
Ti4 O28 1.810(17) . ?
Ti4 O13 1.984(18) . ?
Ti4 O16 2.053(16) . ?
Ti4 O9 2.068(15) . ?
Ti4 O3 2.058(14) . ?
O1 C11 1.45(2) . ?
O4 C8 1.47(3) . ?
O5 C27 1.51(3) . ?
O7 C7 1.45(3) . ?
O9 C22 1.40(4) . ?
O10 C39 1.42(3) . ?
O12 C2 1.27(3) . ?
O13 C37 1.62(4) . ?
O14 C29 1.39(3) . ?
O16 C2 1.28(3) . ?
O19 C9 1.44(2) . ?
O20 C30 1.27(3) . ?
O21 C16 1.47(4) . ?
O22 C30 1.26(3) . ?
O24 C15 1.45(3) . ?
O26 C32 1.39(3) . ?
O27 C3 1.42(3) . ?
O28 C21 1.44(5) . ?
C2 C33 1.44(3) . ?
C3 C23 1.54(3) . ?
C4 C9 1.49(2) . ?
C6 C29 1.62(4) . ?
C7 C26 1.53(3) . ?
C8 C47 1.566(19) . ?
C8 C10 1.580(19) . ?
C9 C48 1.49(2) . ?
C11 C14 1.54(4) . ?
C12 C32 1.43(5) . ?
C15 C45 1.50(3) . ?
C15 C24 1.52(2) . ?
C16 C44 1.49(3) . ?
C16 C43 1.55(3) . ?
C18 C37 1.51(3) . ?
C21 C49 1.47(3) . ?
C21 C35 1.52(3) . ?
C22 C25 1.49(3) . ?
C27 C28 1.41(4) . ?
C29 C46 1.50(3) . ?
C30 C31 1.50(2) . ?
C32 C41 1.49(2) . ?
C37 C50 1.53(3) . ?
C39 C40 1.38(6) . ?
C17 C19 1.3900 . ?
C17 C42 1.3900 . ?
C19 C20 1.3900 . ?
C20 C33 1.3900 . ?
C33 C38 1.3900 . ?
C38 C42 1.3900 . ?
C1 C5 1.3900 . ?
C1 C36 1.3900 . ?
C5 C13 1.3900 . ?
C13 C31 1.3900 . ?
C31 C34 1.3900 . ?
C34 C36 1.3900 . ?

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
O18 Mo1 O8 106.0(6) . . ?
O18 Mo1 O6 109.8(6) . . ?
O8 Mo1 O6 92.4(6) . . ?
O18 Mo1 O7 100.6(7) . . ?
O8 Mo1 O7 82.9(6) . . ?
O6 Mo1 O7 149.3(6) . . ?
O18 Mo1 O1 86.1(6) . . ?
O8 Mo1 O1 167.2(5) . . ?
O6 Mo1 O1 87.1(5) . . ?
O7 Mo1 O1 91.0(5) . . ?
O18 Mo1 O15 154.6(6) . . ?
O8 Mo1 O15 97.8(5) . . ?
O6 Mo1 O15 77.1(4) . . ?
O7 Mo1 O15 73.6(5) . . ?
O1 Mo1 O15 69.6(5) . . ?
O18 Mo1 Mo3 100.6(5) . . ?
O8 Mo1 Mo3 47.7(4) . . ?
O6 Mo1 Mo3 48.8(4) . . ?
O7 Mo1 Mo3 129.9(4) . . ?
O1 Mo1 Mo3 135.3(3) . . ?
O15 Mo1 Mo3 101.8(3) . . ?
O23 Mo2 O11 107.4(7) . . ?
O23 Mo2 O2 105.6(7) . . ?
O11 Mo2 O2 93.7(6) . . ?
O23 Mo2 O4 98.2(7) . . ?
O11 Mo2 O4 88.2(6) . . ?
O2 Mo2 O4 154.3(6) . . ?
O23 Mo2 O15 97.5(6) . . ?
O11 Mo2 O15 151.5(6) . . ?
O2 Mo2 O15 92.8(5) . . ?
O4 Mo2 O15 74.3(5) . . ?
O23 Mo2 O6 168.7(6) . . ?
O11 Mo2 O6 83.9(5) . . ?
O2 Mo2 O6 72.7(5) . . ?
O4 Mo2 O6 82.1(6) . . ?
O15 Mo2 O6 71.6(4) . . ?
O23 Mo2 Mo4 99.7(5) . . ?
O11 Mo2 Mo4 48.1(5) . . ?
O2 Mo2 Mo4 49.2(4) . . ?
O4 Mo2 Mo4 136.0(4) . . ?
O15 Mo2 Mo4 141.2(3) . . ?
O6 Mo2 Mo4 87.5(3) . . ?
O23 Mo2 Ti2 94.3(5) . . ?
O11 Mo2 Ti2 124.0(5) . . ?
O2 Mo2 Ti2 129.6(4) . . ?
O4 Mo2 Ti2 37.0(4) . . ?
O15 Mo2 Ti2 38.1(4) . . ?
O6 Mo2 Ti2 79.1(3) . . ?
Mo4 Mo2 Ti2 165.56(10) . . ?
O17 Mo3 O8 108.7(6) . . ?
O17 Mo3 O6 106.1(6) . . ?
O8 Mo3 O6 93.6(5) . . ?
O17 Mo3 O19 99.3(7) . . ?
O8 Mo3 O19 87.0(6) . . ?
O6 Mo3 O19 153.0(6) . . ?
O17 Mo3 O3 96.7(6) . . ?
O8 Mo3 O3 151.4(5) . . ?
O6 Mo3 O3 91.6(5) . . ?
O19 Mo3 O3 76.0(5) . . ?
O17 Mo3 O2 169.0(6) . . ?
O8 Mo3 O2 82.3(5) . . ?
O6 Mo3 O2 72.7(4) . . ?
O19 Mo3 O2 80.6(5) . . ?
O3 Mo3 O2 72.5(4) . . ?
O17 Mo3 Mo1 99.8(5) . . ?
O8 Mo3 Mo1 48.8(4) . . ?
O6 Mo3 Mo1 48.9(4) . . ?
O19 Mo3 Mo1 135.5(4) . . ?
O3 Mo3 Mo1 140.1(3) . . ?
O2 Mo3 Mo1 87.6(3) . . ?
O17 Mo3 Ti3 94.2(5) . . ?
O8 Mo3 Ti3 123.3(4) . . ?
O6 Mo3 Ti3 129.4(4) . . ?
O19 Mo3 Ti3 37.5(4) . . ?
O3 Mo3 Ti3 39.4(3) . . ?
O2 Mo3 Ti3 78.9(3) . . ?
Mo1 Mo3 Ti3 165.64(10) . . ?
O25 Mo4 O11 104.5(7) . . ?
O25 Mo4 O2 110.4(7) . . ?
O11 Mo4 O2 93.8(6) . . ?
O25 Mo4 O13 100.7(7) . . ?
O11 Mo4 O13 82.5(6) . . ?
O2 Mo4 O13 148.6(6) . . ?
O25 Mo4 O5 86.7(6) . . ?
O11 Mo4 O5 167.8(6) . . ?
O2 Mo4 O5 86.5(5) . . ?
O13 Mo4 O5 90.8(6) . . ?
O25 Mo4 O3 156.1(6) . . ?
O11 Mo4 O3 97.1(6) . . ?
O2 Mo4 O3 77.6(5) . . ?
O13 Mo4 O3 71.9(6) . . ?
O5 Mo4 O3 71.1(5) . . ?
O25 Mo4 Mo2 101.2(5) . . ?
O11 Mo4 Mo2 47.9(4) . . ?
O2 Mo4 Mo2 49.4(4) . . ?
O13 Mo4 Mo2 129.4(5) . . ?
O5 Mo4 Mo2 135.4(4) . . ?
O3 Mo4 Mo2 100.8(4) . . ?
O25 Mo4 Ti4 133.0(5) . . ?
O11 Mo4 Ti4 86.2(4) . . ?
O2 Mo4 Ti4 114.4(4) . . ?
O13 Mo4 Ti4 34.4(5) . . ?
O5 Mo4 Ti4 82.6(4) . . ?
O3 Mo4 Ti4 37.8(3) . . ?
Mo2 Mo4 Ti4 118.28(10) . . ?
O14 Ti1 O24 98.1(8) . . ?
O14 Ti1 O20 92.0(7) . . ?
O24 Ti1 O20 95.9(7) . . ?
O14 Ti1 O7 96.7(7) . . ?
O24 Ti1 O7 98.6(8) . . ?
O20 Ti1 O7 161.9(6) . . ?
O14 Ti1 O15 97.0(6) . . ?
O24 Ti1 O15 164.7(7) . . ?
O20 Ti1 O15 85.6(5) . . ?
O7 Ti1 O15 77.6(5) . . ?
O14 Ti1 O10 171.4(7) . . ?
O24 Ti1 O10 89.4(7) . . ?
O20 Ti1 O10 83.1(6) . . ?
O7 Ti1 O10 86.2(6) . . ?
O15 Ti1 O10 75.6(5) . . ?
O14 Ti1 Ti2 135.0(5) . . ?
O24 Ti1 Ti2 126.0(6) . . ?
O20 Ti1 Ti2 76.6(4) . . ?
O7 Ti1 Ti2 86.0(4) . . ?
O15 Ti1 Ti2 39.6(4) . . ?
O10 Ti1 Ti2 36.9(4) . . ?
O21 Ti2 O1 98.2(8) . . ?
O21 Ti2 O10 101.4(9) . . ?
O1 Ti2 O10 93.1(6) . . ?
O21 Ti2 O4 101.3(8) . . ?
O1 Ti2 O4 94.6(6) . . ?
O10 Ti2 O4 154.7(6) . . ?
O21 Ti2 O15 177.4(9) . . ?
O1 Ti2 O15 79.7(5) . . ?
O10 Ti2 O15 80.3(5) . . ?
O4 Ti2 O15 77.4(6) . . ?
O21 Ti2 O22 94.0(8) . . ?
O1 Ti2 O22 167.8(6) . . ?
O10 Ti2 O22 84.3(6) . . ?
O4 Ti2 O22 83.1(6) . . ?
O15 Ti2 O22 88.1(6) . . ?
O21 Ti2 Ti1 141.2(8) . . ?
O1 Ti2 Ti1 92.0(4) . . ?
O10 Ti2 Ti1 40.4(4) . . ?
O4 Ti2 Ti1 115.2(5) . . ?
O15 Ti2 Ti1 40.8(3) . . ?
O22 Ti2 Ti1 78.3(5) . . ?
O21 Ti2 Mo2 139.5(7) . . ?
O1 Ti2 Mo2 92.3(4) . . ?
O10 Ti2 Mo2 117.1(4) . . ?
O4 Ti2 Mo2 38.6(4) . . ?
O15 Ti2 Mo2 39.6(3) . . ?
O22 Ti2 Mo2 78.5(4) . . ?
Ti1 Ti2 Mo2 76.78(11) . . ?
O27 Ti3 O5 97.7(8) . . ?
O27 Ti3 O9 104.8(8) . . ?
O5 Ti3 O9 92.5(6) . . ?
O27 Ti3 O19 98.9(8) . . ?
O5 Ti3 O19 93.0(6) . . ?
O9 Ti3 O19 154.7(7) . . ?
O27 Ti3 O3 175.4(8) . . ?
O5 Ti3 O3 79.9(6) . . ?
O9 Ti3 O3 79.3(6) . . ?
O19 Ti3 O3 77.4(6) . . ?
O27 Ti3 O12 95.4(8) . . ?
O5 Ti3 O12 167.0(6) . . ?
O9 Ti3 O12 84.1(6) . . ?
O19 Ti3 O12 85.0(6) . . ?
O3 Ti3 O12 87.1(5) . . ?
O27 Ti3 Ti4 144.1(7) . . ?
O5 Ti3 Ti4 91.2(4) . . ?
O9 Ti3 Ti4 39.8(4) . . ?
O19 Ti3 Ti4 115.4(5) . . ?
O3 Ti3 Ti4 40.3(4) . . ?
O12 Ti3 Ti4 78.1(4) . . ?
O27 Ti3 Mo3 137.3(6) . . ?
O5 Ti3 Mo3 91.6(4) . . ?
O9 Ti3 Mo3 116.5(4) . . ?
O19 Ti3 Mo3 38.7(5) . . ?
O3 Ti3 Mo3 39.5(4) . . ?
O12 Ti3 Mo3 78.8(4) . . ?
Ti4 Ti3 Mo3 76.73(11) . . ?
O26 Ti4 O28 96.9(8) . . ?
O26 Ti4 O13 96.9(8) . . ?
O28 Ti4 O13 98.3(8) . . ?
O26 Ti4 O16 92.0(7) . . ?
O28 Ti4 O16 96.7(8) . . ?
O13 Ti4 O16 161.5(7) . . ?
O26 Ti4 O9 171.6(7) . . ?
O28 Ti4 O9 90.6(8) . . ?
O13 Ti4 O9 85.7(6) . . ?
O16 Ti4 O9 83.4(6) . . ?
O26 Ti4 O3 95.5(6) . . ?
O28 Ti4 O3 167.4(8) . . ?
O13 Ti4 O3 77.6(6) . . ?
O16 Ti4 O3 85.5(6) . . ?
O9 Ti4 O3 77.3(5) . . ?
O26 Ti4 Ti3 135.0(6) . . ?
O28 Ti4 Ti3 127.4(7) . . ?
O13 Ti4 Ti3 85.5(5) . . ?
O16 Ti4 Ti3 76.8(5) . . ?
O9 Ti4 Ti3 37.1(4) . . ?
O3 Ti4 Ti3 40.9(4) . . ?
O26 Ti4 Mo4 94.4(5) . . ?
O28 Ti4 Mo4 134.0(7) . . ?
O13 Ti4 Mo4 36.0(4) . . ?
O16 Ti4 Mo4 127.3(5) . . ?
O9 Ti4 Mo4 83.0(4) . . ?
O3 Ti4 Mo4 41.9(3) . . ?
Ti3 Ti4 Mo4 62.31(10) . . ?
C11 O1 Ti2 123.4(12) . . ?
C11 O1 Mo1 122.1(11) . . ?
Ti2 O1 Mo1 107.5(6) . . ?
Mo4 O2 Mo2 81.4(5) . . ?
Mo4 O2 Mo3 103.6(5) . . ?
Mo2 O2 Mo3 106.7(6) . . ?
Ti4 O3 Ti3 98.8(6) . . ?
Ti4 O3 Mo3 144.8(7) . . ?
Ti3 O3 Mo3 101.1(6) . . ?
Ti4 O3 Mo4 100.4(5) . . ?
Ti3 O3 Mo4 100.9(5) . . ?
Mo3 O3 Mo4 104.0(5) . . ?
C8 O4 Ti2 130.7(14) . . ?
C8 O4 Mo2 122.2(13) . . ?
Ti2 O4 Mo2 104.4(6) . . ?
C27 O5 Ti3 125.5(12) . . ?
C27 O5 Mo4 120.4(12) . . ?
Ti3 O5 Mo4 108.1(7) . . ?
Mo3 O6 Mo1 82.3(5) . . ?
Mo3 O6 Mo2 107.9(6) . . ?
Mo1 O6 Mo2 104.4(5) . . ?
C7 O7 Ti1 119.7(12) . . ?
C7 O7 Mo1 121.8(12) . . ?
Ti1 O7 Mo1 107.0(7) . . ?
Mo3 O8 Mo1 83.5(5) . . ?
C22 O9 Ti3 126(2) . . ?
C22 O9 Ti4 131(2) . . ?
Ti3 O9 Ti4 103.1(6) . . ?
C39 O10 Ti2 129.0(17) . . ?
C39 O10 Ti1 127.4(16) . . ?
Ti2 O10 Ti1 102.7(6) . . ?
Mo2 O11 Mo4 84.0(6) . . ?
C2 O12 Ti3 129.0(15) . . ?
C37 O13 Ti4 114.4(16) . . ?
C37 O13 Mo4 122.9(17) . . ?
Ti4 O13 Mo4 109.6(7) . . ?
C29 O14 Ti1 159.4(16) . . ?
Ti2 O15 Ti1 99.6(5) . . ?
Ti2 O15 Mo2 102.3(5) . . ?
Ti1 O15 Mo2 141.6(7) . . ?
Ti2 O15 Mo1 103.2(6) . . ?
Ti1 O15 Mo1 101.0(5) . . ?
Mo2 O15 Mo1 104.2(5) . . ?
C2 O16 Ti4 131.6(15) . . ?
C9 O19 Ti3 129.6(13) . . ?
C9 O19 Mo3 125.7(12) . . ?
Ti3 O19 Mo3 103.8(7) . . ?
C30 O20 Ti1 131.7(14) . . ?
C16 O21 Ti2 176(2) . . ?
C30 O22 Ti2 127.2(14) . . ?
C15 O24 Ti1 133.4(19) . . ?
C32 O26 Ti4 159.1(16) . . ?
C3 O27 Ti3 176.0(19) . . ?
C21 O28 Ti4 135(2) . . ?
O12 C2 O16 124(2) . . ?
O12 C2 C33 121(2) . . ?
O16 C2 C33 115(2) . . ?
O27 C3 C23 106(3) . . ?
O7 C7 C26 105(2) . . ?
O4 C8 C47 119(2) . . ?
O4 C8 C10 98.7(19) . . ?
C47 C8 C10 84.5(14) . . ?
O19 C9 C4 108.0(17) . . ?
O19 C9 C48 109(2) . . ?
C4 C9 C48 101.8(17) . . ?
O1 C11 C14 111.1(19) . . ?
O24 C15 C45 106(3) . . ?
O24 C15 C24 104(3) . . ?
C45 C15 C24 128(3) . . ?
O21 C16 C44 97(3) . . ?
O21 C16 C43 100(3) . . ?
C44 C16 C43 112(4) . . ?
O28 C21 C49 112(3) . . ?
O28 C21 C35 111(4) . . ?
C49 C21 C35 101(2) . . ?
O9 C22 C25 102(3) . . ?
C28 C27 O5 108(2) . . ?
O14 C29 C46 110(3) . . ?
O14 C29 C6 104(2) . . ?
C46 C29 C6 119(3) . . ?
O20 C30 O22 126(2) . . ?
O20 C30 C31 118.3(19) . . ?
O22 C30 C31 115.6(18) . . ?
C12 C32 O26 109(2) . . ?
C12 C32 C41 119(3) . . ?
O26 C32 C41 103(3) . . ?
C50 C37 C18 127(4) . . ?
C50 C37 O13 92(3) . . ?
C18 C37 O13 128(3) . . ?
C40 C39 O10 113(4) . . ?
C19 C17 C42 120.0 . . ?
C20 C19 C17 120.0 . . ?
C19 C20 C33 120.0 . . ?
C20 C33 C38 120.0 . . ?
C20 C33 C2 122.0(18) . . ?
C38 C33 C2 118.0(18) . . ?
C42 C38 C33 120.0 . . ?
C38 C42 C17 120.0 . . ?
C5 C1 C36 120.0 . . ?
C1 C5 C13 120.0 . . ?
C31 C13 C5 120.0 . . ?
C13 C31 C34 120.0 . . ?
C13 C31 C30 117.6(14) . . ?
C34 C31 C30 122.4(14) . . ?
C36 C34 C31 120.0 . . ?
C34 C36 C1 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O24 Ti1 O14 C29 161(5) . . . . ?
O20 Ti1 O14 C29 65(5) . . . . ?
O7 Ti1 O14 C29 -99(5) . . . . ?
O15 Ti1 O14 C29 -21(5) . . . . ?
Ti2 Ti1 O14 C29 -8(6) . . . . ?
O14 Ti1 O24 C15 -20(3) . . . . ?
O20 Ti1 O24 C15 73(2) . . . . ?
O7 Ti1 O24 C15 -118(2) . . . . ?
O15 Ti1 O24 C15 168(2) . . . . ?
O10 Ti1 O24 C15 156(2) . . . . ?
Ti2 Ti1 O24 C15 151(2) . . . . ?
O28 Ti4 O26 C32 -175(5) . . . . ?
O13 Ti4 O26 C32 86(5) . . . . ?
O16 Ti4 O26 C32 -78(5) . . . . ?
O3 Ti4 O26 C32 7(5) . . . . ?
Ti3 Ti4 O26 C32 -5(5) . . . . ?
Mo4 Ti4 O26 C32 49(5) . . . . ?
O26 Ti4 O28 C21 9(3) . . . . ?
O13 Ti4 O28 C21 107(3) . . . . ?
O16 Ti4 O28 C21 -84(3) . . . . ?
O9 Ti4 O28 C21 -167(3) . . . . ?
O3 Ti4 O28 C21 177(3) . . . . ?
Ti3 Ti4 O28 C21 -162(3) . . . . ?
Mo4 Ti4 O28 C21 112(3) . . . . ?
Ti3 O12 C2 O16 -7(3) . . . . ?
Ti3 O12 C2 C33 174.7(13) . . . . ?
Ti4 O16 C2 O12 5(3) . . . . ?
Ti4 O16 C2 C33 -176.9(13) . . . . ?
Ti1 O7 C7 C26 -127(2) . . . . ?
Mo1 O7 C7 C26 94(2) . . . . ?
Ti2 O4 C8 C47 -41(3) . . . . ?
Mo2 O4 C8 C47 116.9(18) . . . . ?
Ti2 O4 C8 C10 -129.9(17) . . . . ?
Mo2 O4 C8 C10 28(2) . . . . ?
Ti3 O19 C9 C4 -15(2) . . . . ?
Mo3 O19 C9 C4 177.3(16) . . . . ?
Ti3 O19 C9 C48 94(2) . . . . ?
Mo3 O19 C9 C48 -73(2) . . . . ?
Ti2 O1 C11 C14 109(2) . . . . ?
Mo1 O1 C11 C14 -103(2) . . . . ?
Ti1 O24 C15 C45 113(3) . . . . ?
Ti1 O24 C15 C24 -110(3) . . . . ?
Ti4 O28 C21 C49 100(4) . . . . ?
Ti4 O28 C21 C35 -148(3) . . . . ?
Ti3 O9 C22 C25 100(3) . . . . ?
Ti4 O9 C22 C25 -89(3) . . . . ?
Ti3 O5 C27 C28 -113(2) . . . . ?
Mo4 O5 C27 C28 98(2) . . . . ?
Ti1 O14 C29 C46 -70(6) . . . . ?
Ti1 O14 C29 C6 162(4) . . . . ?
Ti1 O20 C30 O22 1(3) . . . . ?
Ti1 O20 C30 C31 179.2(12) . . . . ?
Ti2 O22 C30 O20 2(3) . . . . ?
Ti2 O22 C30 C31 -176.7(11) . . . . ?
Ti4 O26 C32 C12 -157(4) . . . . ?
Ti4 O26 C32 C41 76(5) . . . . ?
Ti4 O13 C37 C50 128(3) . . . . ?
Mo4 O13 C37 C50 -95(3) . . . . ?
Ti4 O13 C37 C18 -13(4) . . . . ?
Mo4 O13 C37 C18 124(4) . . . . ?
Ti2 O10 C39 C40 -95(4) . . . . ?
Ti1 O10 C39 C40 98(4) . . . . ?
C42 C17 C19 C20 0.0 . . . . ?
C17 C19 C20 C33 0.0 . . . . ?
C19 C20 C33 C38 0.0 . . . . ?
C19 C20 C33 C2 -178.3(19) . . . . ?
O12 C2 C33 C20 178.1(17) . . . . ?
O16 C2 C33 C20 0(3) . . . . ?
O12 C2 C33 C38 0(3) . . . . ?
O16 C2 C33 C38 -178.7(15) . . . . ?
C20 C33 C38 C42 0.0 . . . . ?
C2 C33 C38 C42 178.4(18) . . . . ?
C33 C38 C42 C17 0.0 . . . . ?
C19 C17 C42 C38 0.0 . . . . ?
C36 C1 C5 C13 0.0 . . . . ?
C1 C5 C13 C31 0.0 . . . . ?
C5 C13 C31 C34 0.0 . . . . ?
C5 C13 C31 C30 -179.7(17) . . . . ?
O20 C30 C31 C13 4(2) . . . . ?
O22 C30 C31 C13 -177.7(15) . . . . ?
O20 C30 C31 C34 -176.0(16) . . . . ?
O22 C30 C31 C34 3(2) . . . . ?
C13 C31 C34 C36 0.0 . . . . ?
C30 C31 C34 C36 179.7(18) . . . . ?
C31 C34 C36 C1 0.0 . . . . ?
C5 C1 C36 C34 0.0 . . . . ?

_refine_diff_density_max         3.463
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1982970'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H47 Br Mo2 O14 Ti2'
_chemical_formula_weight         939.21

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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   11.6103(8)
_cell_length_b                   19.6212(14)
_cell_length_c                   31.014(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7065.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    2.320
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105608
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8134
_reflns_number_gt                5488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+30.6360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00090(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     486
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.016
_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_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 0.41753(13) 0.38959(11) 0.52242(7) 0.0390(4) Uani 0.7084(16) 1 d . . P A
1
Mo2 Mo 0.39174(6) 0.47963(4) 0.46297(2) 0.0352(2) Uani 0.7084(16) 1 d . U P A 1
Mo1' Mo 0.4567(3) 0.3797(2) 0.51813(17) 0.0361(8) Uani 0.2916(16) 1 d . . P A 2
Mo2' Mo 0.49246(13) 0.45524(8) 0.45177(5) 0.0321(5) Uani 0.2916(16) 1 d . U P A
2
Br1 Br 0.13864(8) 0.29018(5) 0.22788(3) 0.0831(3) Uani 1 1 d . . . . .
Ti1 Ti 0.35743(10) 0.61892(6) 0.40774(4) 0.0437(3) Uani 1 1 d . . . . .
Ti2 Ti 0.59717(10) 0.56079(6) 0.37751(4) 0.0474(3) Uani 1 1 d . . . . .
O1 O 0.4833(3) 0.55307(18) 0.42804(12) 0.0369(9) Uani 1 1 d . . . . .
O2 O 0.3094(3) 0.5445(2) 0.36348(12) 0.0420(9) Uani 1 1 d . . . . .
O3 O 0.4811(4) 0.5039(2) 0.34277(13) 0.0456(10) Uani 1 1 d . . . . .
O4 O 0.6672(4) 0.6214(2) 0.42096(14) 0.0509(11) Uani 1 1 d . U . . .
O5 O 0.4347(4) 0.6738(2) 0.45102(14) 0.0497(10) Uani 1 1 d . . . . .
O6 O 0.4802(4) 0.6374(2) 0.36569(12) 0.0463(10) Uani 1 1 d . . . . .
O7 O 0.3739(4) 0.3192(2) 0.49689(14) 0.0516(11) Uani 1 1 d . . . . .
O8 O 0.3550(6) 0.4284(5) 0.4221(3) 0.043(2) Uani 0.7084(16) 1 d . U P A 1
O8' O 0.4036(14) 0.4196(12) 0.4164(7) 0.035(4) Uani 0.2916(16) 1 d . . P A 2
O9 O 0.2793(4) 0.5591(3) 0.45112(18) 0.0391(13) Uani 0.7084(16) 1 d . U P A 1
O9' O 0.2353(13) 0.5955(8) 0.4386(5) 0.046(3) Uani 0.2916(16) 1 d . U P A 2
O10 O 0.2550(5) 0.6766(3) 0.3911(2) 0.0898(19) Uani 1 1 d . . . . .
O11 O 0.2975(5) 0.4547(3) 0.51109(17) 0.0410(13) Uani 0.7084(16) 1 d . . P A 1
O12 O 0.5317(4) 0.4390(3) 0.48808(16) 0.0350(12) Uani 0.7084(16) 1 d . . P A 1
O13 O 0.6803(6) 0.4876(4) 0.3872(2) 0.0523(16) Uani 0.7084(16) 1 d . U P A 1
O14 O 0.6759(9) 0.5901(5) 0.3291(3) 0.065(3) Uani 0.7084(16) 1 d . U P A 1
O11' O 0.3980(11) 0.4708(6) 0.5041(4) 0.038(3) Uani 0.2916(16) 1 d . . P A 2
O12' O 0.5839(11) 0.3850(7) 0.4784(4) 0.038(3) Uani 0.2916(16) 1 d . . P A 2
O13' O 0.6303(12) 0.4741(7) 0.4094(4) 0.036(3) Uani 0.2916(16) 1 d . U P A 2
O14' O 0.699(2) 0.5630(11) 0.3414(7) 0.054(5) Uani 0.2916(16) 1 d . U P A 2
C1 C 0.3715(5) 0.5043(3) 0.34276(18) 0.0401(13) Uani 1 1 d . . . . .
C2 C 0.3144(5) 0.4519(3) 0.31497(19) 0.0424(14) Uani 1 1 d . . . . .
C3 C 0.4299(13) 0.7944(5) 0.4555(5) 0.160(6) Uani 1 1 d . . . . .
H3A H 0.508700 0.801442 0.465943 0.240 Uiso 1 1 calc R U . . .
H3B H 0.381358 0.832604 0.464786 0.240 Uiso 1 1 calc R U . . .
H3C H 0.430114 0.791846 0.423988 0.240 Uiso 1 1 calc R U . . .
C4 C 0.1961(6) 0.4457(4) 0.3150(2) 0.0539(16) Uani 1 1 d . . . . .
H4 H 0.150947 0.474655 0.332837 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2089(6) 0.3564(3) 0.2634(2) 0.0511(16) Uani 1 1 d . . . . .
C6 C 0.1427(6) 0.3974(4) 0.2891(2) 0.0609(19) Uani 1 1 d . . . . .
H6 H 0.061277 0.392817 0.289309 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3794(6) 0.4103(4) 0.2891(2) 0.0578(18) Uani 1 1 d . . . . .
H7 H 0.460877 0.414373 0.288850 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3255(6) 0.3620(4) 0.2632(2) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.370325 0.332917 0.245285 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1659(11) 0.5581(7) 0.4650(4) 0.133(3) Uani 1 1 d D U . . .
H9 H 0.175828 0.526510 0.490012 0.159 Uiso 1 1 calc R U . A 1
C10 C 0.7163(9) 0.4236(6) 0.4018(4) 0.101(3) Uani 1 1 d D . . . .
H10 H 0.709920 0.427691 0.433817 0.121 Uiso 1 1 calc R U . A 1
C11 C 0.7908(8) 0.6373(6) 0.4212(3) 0.099(3) Uani 1 1 d . . . . .
H11A H 0.824006 0.625555 0.449642 0.119 Uiso 1 1 calc R U . . .
H11B H 0.830522 0.609588 0.399010 0.119 Uiso 1 1 calc R U . . .
C12 C 0.4713(8) 0.6785(5) 0.3279(3) 0.085(3) Uani 1 1 d . . . . .
H12A H 0.389779 0.690933 0.322889 0.102 Uiso 1 1 calc R U . . .
H12B H 0.499245 0.652707 0.302596 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8086(11) 0.7072(8) 0.4127(5) 0.158(6) Uani 1 1 d . U . . .
H13A H 0.794411 0.716276 0.382067 0.238 Uiso 1 1 calc R U . . .
H13B H 0.888175 0.719410 0.419837 0.238 Uiso 1 1 calc R U . . .
H13C H 0.755553 0.734372 0.430232 0.238 Uiso 1 1 calc R U . . .
C14 C 0.7471(12) 0.5625(9) 0.2965(4) 0.160(6) Uani 1 1 d D . . . .
H14 H 0.723477 0.513613 0.294021 0.192 Uiso 1 1 calc R U . A 1
C15 C 0.1512(10) 0.7082(7) 0.3791(5) 0.127(4) Uani 1 1 d D U . . .
H15 H 0.092943 0.696931 0.401764 0.153 Uiso 1 1 calc R U . . .
C16 C 0.3849(8) 0.7317(4) 0.4731(3) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.300105 0.730877 0.469809 0.088 Uiso 1 1 calc R U . . .
H16B H 0.403061 0.729091 0.504234 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0991(11) 0.6079(7) 0.4856(4) 0.133(3) Uani 1 1 d D U . . .
H17A H 0.147150 0.647676 0.492056 0.199 Uiso 1 1 calc R U . . .
H17B H 0.068082 0.589255 0.512559 0.199 Uiso 1 1 calc R U . . .
H17C H 0.035503 0.621456 0.466747 0.199 Uiso 1 1 calc R U . . .
C18 C 0.1071(14) 0.6852(10) 0.3393(7) 0.224(10) Uani 1 1 d . . . . .
H18A H 0.046421 0.716256 0.329516 0.336 Uiso 1 1 calc R U . . .
H18B H 0.074987 0.639312 0.342879 0.336 Uiso 1 1 calc R U . . .
H18C H 0.169124 0.683943 0.317911 0.336 Uiso 1 1 calc R U . . .
C19 C 0.5408(11) 0.7407(6) 0.3336(5) 0.143(5) Uani 1 1 d . . . . .
H19A H 0.518391 0.763504 0.360404 0.214 Uiso 1 1 calc R U . . .
H19B H 0.527564 0.771478 0.309166 0.214 Uiso 1 1 calc R U . . .
H19C H 0.622554 0.728537 0.334857 0.214 Uiso 1 1 calc R U . . .
C20 C 0.8321(13) 0.4123(9) 0.3955(7) 0.214(9) Uani 1 1 d D U . . .
H20A H 0.847275 0.406218 0.364622 0.321 Uiso 1 1 calc R U . . .
H20B H 0.855517 0.371138 0.411104 0.321 Uiso 1 1 calc R U . . .
H20C H 0.876026 0.451419 0.406203 0.321 Uiso 1 1 calc R U . . .
C21 C 0.0906(9) 0.5146(7) 0.4386(4) 0.134(5) Uani 1 1 d D U . . .
H21A H 0.079909 0.535510 0.410162 0.201 Uiso 1 1 calc R U . . .
H21B H 0.015689 0.509755 0.452813 0.201 Uiso 1 1 calc R U . . .
H21C H 0.126028 0.469600 0.435177 0.201 Uiso 1 1 calc R U . . .
C22 C 0.8657(12) 0.5610(12) 0.3032(5) 0.229(10) Uani 1 1 d D U . . .
H22A H 0.892128 0.606287 0.312118 0.344 Uiso 1 1 calc R U . . .
H22B H 0.904457 0.547881 0.276398 0.344 Uiso 1 1 calc R U . . .
H22C H 0.883829 0.527803 0.325811 0.344 Uiso 1 1 calc R U . . .
C23 C 0.7078(16) 0.5942(9) 0.2572(6) 0.204(8) Uani 1 1 d . U . . .
H23A H 0.680749 0.640479 0.263520 0.306 Uiso 1 1 calc R U . . .
H23B H 0.644436 0.567454 0.244989 0.306 Uiso 1 1 calc R U . . .
H23C H 0.771374 0.596278 0.236509 0.306 Uiso 1 1 calc R U . . .
C24 C 0.1619(15) 0.7783(8) 0.3780(6) 0.179(7) Uani 1 1 d D U . . .
H24A H 0.148045 0.796861 0.406870 0.269 Uiso 1 1 calc R U . . .
H24B H 0.105376 0.797173 0.357805 0.269 Uiso 1 1 calc R U . . .
H24C H 0.239716 0.790470 0.368548 0.269 Uiso 1 1 calc R U . . .
C25 C 0.6385(18) 0.3693(11) 0.3918(8) 0.164(8) Uani 0.7084(16) 1 d D U P A 1
H25A H 0.657891 0.350105 0.363595 0.246 Uiso 0.7084(16) 1 calc R U P A 1
H25B H 0.559495 0.386872 0.391248 0.246 Uiso 0.7084(16) 1 calc R U P A 1
H25C H 0.644763 0.333730 0.413905 0.246 Uiso 0.7084(16) 1 calc R U P A 1
C25' C 0.677(3) 0.386(2) 0.3615(11) 0.127(14) Uani 0.2916(16) 1 d D U P A 2
H25D H 0.714771 0.405566 0.336107 0.190 Uiso 0.2916(16) 1 calc R U P A 2
H25E H 0.592994 0.390821 0.358408 0.190 Uiso 0.2916(16) 1 calc R U P A 2
H25F H 0.696551 0.337700 0.363903 0.190 Uiso 0.2916(16) 1 calc R U P A 2


_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 O7 1.671(5) . ?
Mo1 O11 1.922(6) . ?
Mo1 O12 1.957(5) . ?
Mo1 O4 2.024(5) 5_666 ?
Mo1 O1 2.225(4) 5_666 ?
Mo1 O5 2.273(5) 5_666 ?
Mo1 Mo2 2.571(2) . ?
Mo1 Ti2 3.257(2) 5_666 ?
Mo2 O8 1.674(10) . ?
Mo2 O11 1.914(5) . ?
Mo2 O12 1.970(5) . ?
Mo2 O9 2.067(6) . ?
Mo2 O1 2.093(4) . ?
Mo2 O12 2.376(5) 5_666 ?
Mo2 Ti1 3.2498(13) . ?
Mo1' O7 1.663(6) . ?
Mo1' O5 1.898(6) 5_666 ?
Mo1' O12' 1.927(13) . ?
Mo1' O11' 1.963(13) . ?
Mo1' O1 2.239(6) 5_666 ?
Mo1' O4 2.374(6) 5_666 ?
Mo1' Mo2' 2.571(5) . ?
Mo1' Ti1 3.153(5) 5_666 ?
Mo2' O8' 1.66(2) . ?
Mo2' O12' 1.924(12) . ?
Mo2' O11' 1.983(13) . ?
Mo2' O1 2.059(4) . ?
Mo2' O13' 2.103(16) . ?
Mo2' O11' 2.364(13) 5_666 ?
Br1 C5 1.889(6) . ?
Ti1 O10 1.721(5) . ?
Ti1 O9' 1.771(15) . ?
Ti1 O5 1.940(4) . ?
Ti1 O6 1.966(4) . ?
Ti1 O9 2.002(6) . ?
Ti1 O1 2.050(4) . ?
Ti1 O2 2.081(4) . ?
Ti1 Ti2 3.1508(16) . ?
Ti2 O14' 1.63(2) . ?
Ti2 O13 1.756(7) . ?
Ti2 O14 1.851(9) . ?
Ti2 O4 1.972(4) . ?
Ti2 O13' 2.006(14) . ?
Ti2 O3 2.055(4) . ?
Ti2 O1 2.056(4) . ?
Ti2 O6 2.059(4) . ?
O2 C1 1.246(7) . ?
O3 C1 1.273(7) . ?
O4 C11 1.469(9) . ?
O5 C16 1.448(8) . ?
O6 C12 1.425(8) . ?
O9 C9 1.385(14) . ?
O9' C9 1.363(18) . ?
O10 C15 1.405(11) . ?
O13 C10 1.399(12) . ?
O14 C14 1.412(15) . ?
O13' C10 1.427(15) . ?
O14' C14 1.50(3) . ?
C1 C2 1.496(8) . ?
C2 C7 1.372(9) . ?
C2 C4 1.379(9) . ?
C3 C16 1.443(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.388(9) . ?
C4 H4 0.9500 . ?
C5 C8 1.358(9) . ?
C5 C6 1.370(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C17 1.402(13) . ?
C9 C21 1.471(12) . ?
C9 H9 1.0000 . ?
C10 C20 1.377(16) . ?
C10 C25 1.430(15) . ?
C10 C25' 1.522(18) . ?
C10 H10 1.0000 . ?
C11 C13 1.412(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.473(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C22 1.393(14) . ?
C14 C23 1.44(2) . ?
C14 H14 1.0000 . ?
C15 C24 1.381(13) . ?
C15 C18 1.41(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?

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
O7 Mo1 O11 104.0(2) . . ?
O7 Mo1 O12 110.9(2) . . ?
O11 Mo1 O12 93.6(2) . . ?
O7 Mo1 O4 100.1(2) . 5_666 ?
O11 Mo1 O4 82.9(2) . 5_666 ?
O12 Mo1 O4 148.6(2) . 5_666 ?
O7 Mo1 O1 154.4(2) . 5_666 ?
O11 Mo1 O1 99.5(2) . 5_666 ?
O12 Mo1 O1 76.99(19) . 5_666 ?
O4 Mo1 O1 72.91(16) 5_666 5_666 ?
O7 Mo1 O5 87.1(2) . 5_666 ?
O11 Mo1 O5 167.6(2) . 5_666 ?
O12 Mo1 O5 87.5(2) . 5_666 ?
O4 Mo1 O5 89.69(19) 5_666 5_666 ?
O1 Mo1 O5 68.64(15) 5_666 5_666 ?
O7 Mo1 Mo2 101.13(18) . . ?
O11 Mo1 Mo2 47.79(17) . . ?
O12 Mo1 Mo2 49.33(16) . . ?
O4 Mo1 Mo2 129.67(15) 5_666 . ?
O1 Mo1 Mo2 102.00(12) 5_666 . ?
O5 Mo1 Mo2 136.34(13) 5_666 . ?
O7 Mo1 Ti2 133.05(18) . 5_666 ?
O11 Mo1 Ti2 86.43(18) . 5_666 ?
O12 Mo1 Ti2 113.95(17) . 5_666 ?
O4 Mo1 Ti2 34.88(12) 5_666 5_666 ?
O1 Mo1 Ti2 38.57(10) 5_666 5_666 ?
O5 Mo1 Ti2 81.82(13) 5_666 5_666 ?
Mo2 Mo1 Ti2 118.15(7) . 5_666 ?
O8 Mo2 O11 106.9(3) . . ?
O8 Mo2 O12 105.5(3) . . ?
O11 Mo2 O12 93.4(2) . . ?
O8 Mo2 O9 99.1(3) . . ?
O11 Mo2 O9 88.3(2) . . ?
O12 Mo2 O9 153.7(2) . . ?
O8 Mo2 O1 98.7(3) . . ?
O11 Mo2 O1 150.5(2) . . ?
O12 Mo2 O1 93.68(18) . . ?
O9 Mo2 O1 73.10(18) . . ?
O8 Mo2 O12 169.5(3) . 5_666 ?
O11 Mo2 O12 83.5(2) . 5_666 ?
O12 Mo2 O12 73.2(2) . 5_666 ?
O9 Mo2 O12 81.0(2) . 5_666 ?
O1 Mo2 O12 71.22(16) . 5_666 ?
O8 Mo2 Mo1 99.2(3) . . ?
O11 Mo2 Mo1 48.05(17) . . ?
O12 Mo2 Mo1 48.89(15) . . ?
O9 Mo2 Mo1 136.01(16) . . ?
O1 Mo2 Mo1 141.74(11) . . ?
O12 Mo2 Mo1 87.70(13) 5_666 . ?
O8 Mo2 Ti1 94.3(3) . . ?
O11 Mo2 Ti1 123.79(17) . . ?
O12 Mo2 Ti1 130.51(15) . . ?
O9 Mo2 Ti1 36.32(15) . . ?
O1 Mo2 Ti1 37.86(11) . . ?
O12 Mo2 Ti1 79.49(12) 5_666 . ?
Mo1 Mo2 Ti1 165.95(6) . . ?
O7 Mo1' O5 100.9(3) . 5_666 ?
O7 Mo1' O12' 103.2(5) . . ?
O5 Mo1' O12' 81.0(4) 5_666 . ?
O7 Mo1' O11' 111.2(5) . . ?
O5 Mo1' O11' 147.7(5) 5_666 . ?
O12' Mo1' O11' 94.3(6) . . ?
O7 Mo1' O1 153.6(3) . 5_666 ?
O5 Mo1' O1 75.1(2) 5_666 5_666 ?
O7 Mo1' O4 87.6(3) . 5_666 ?
O5 Mo1' O4 89.8(3) 5_666 5_666 ?
O1 Mo1' O4 66.45(19) 5_666 5_666 ?
O7 Mo1' Mo2' 100.8(3) . . ?
O5 Mo1' Mo2' 127.9(2) 5_666 . ?
O12' Mo1' Mo2' 48.1(4) . . ?
O11' Mo1' Mo2' 49.7(4) . . ?
O1 Mo1' Mo2' 101.9(2) 5_666 . ?
O4 Mo1' Mo2' 137.7(2) 5_666 . ?
O7 Mo1' Ti1 133.7(3) . 5_666 ?
O5 Mo1' Ti1 35.20(16) 5_666 5_666 ?
O1 Mo1' Ti1 40.39(13) 5_666 5_666 ?
O4 Mo1' Ti1 80.49(18) 5_666 5_666 ?
O8' Mo2' O12' 108.9(9) . . ?
O8' Mo2' O11' 105.3(7) . . ?
O12' Mo2' O11' 93.7(5) . . ?
O8' Mo2' O1 97.1(8) . . ?
O12' Mo2' O1 148.1(4) . . ?
O11' Mo2' O1 96.9(4) . . ?
O8' Mo2' O13' 97.7(7) . . ?
O12' Mo2' O13' 88.5(5) . . ?
O11' Mo2' O13' 154.8(5) . . ?
O1 Mo2' O13' 69.6(4) . . ?
O8' Mo2' O11' 167.1(8) . 5_666 ?
O12' Mo2' O11' 84.0(5) . 5_666 ?
O11' Mo2' O11' 74.3(6) . 5_666 ?
O1 Mo2' O11' 70.3(3) . 5_666 ?
O13' Mo2' O11' 81.0(5) . 5_666 ?
O8' Mo2' Mo1' 100.7(8) . . ?
O12' Mo2' Mo1' 48.2(4) . . ?
O11' Mo2' Mo1' 49.0(4) . . ?
O1 Mo2' Mo1' 144.68(16) . . ?
O13' Mo2' Mo1' 136.4(4) . . ?
O11' Mo2' Mo1' 88.7(3) 5_666 . ?
O10 Ti1 O9' 77.3(6) . . ?
O10 Ti1 O5 99.4(2) . . ?
O9' Ti1 O5 98.1(5) . . ?
O10 Ti1 O6 100.4(3) . . ?
O9' Ti1 O6 170.7(5) . . ?
O5 Ti1 O6 91.23(18) . . ?
O10 Ti1 O9 105.9(3) . . ?
O5 Ti1 O9 94.0(2) . . ?
O6 Ti1 O9 151.9(2) . . ?
O10 Ti1 O1 178.0(2) . . ?
O9' Ti1 O1 104.0(5) . . ?
O5 Ti1 O1 78.90(17) . . ?
O6 Ti1 O1 78.64(16) . . ?
O9 Ti1 O1 75.37(19) . . ?
O10 Ti1 O2 94.5(2) . . ?
O9' Ti1 O2 87.7(5) . . ?
O5 Ti1 O2 165.86(18) . . ?
O6 Ti1 O2 83.46(17) . . ?
O9 Ti1 O2 84.87(19) . . ?
O1 Ti1 O2 87.19(15) . . ?
O10 Ti1 Ti2 139.4(2) . . ?
O9' Ti1 Ti2 140.7(5) . . ?
O5 Ti1 Ti2 89.90(14) . . ?
O6 Ti1 Ti2 39.54(12) . . ?
O9 Ti1 Ti2 112.84(17) . . ?
O1 Ti1 Ti2 39.95(11) . . ?
O2 Ti1 Ti2 77.65(12) . . ?
O10 Ti1 Mo1' 133.3(2) . 5_666 ?
O5 Ti1 Mo1' 34.34(15) . 5_666 ?
O6 Ti1 Mo1' 89.18(15) . 5_666 ?
O9 Ti1 Mo1' 79.95(18) . 5_666 ?
O1 Ti1 Mo1' 45.07(13) . 5_666 ?
O2 Ti1 Mo1' 132.11(14) . 5_666 ?
Ti2 Ti1 Mo1' 67.39(7) . 5_666 ?
O10 Ti1 Mo2 142.7(2) . . ?
O5 Ti1 Mo2 92.59(14) . . ?
O6 Ti1 Mo2 114.58(13) . . ?
O9 Ti1 Mo2 37.70(16) . . ?
O1 Ti1 Mo2 38.80(10) . . ?
O2 Ti1 Mo2 77.88(11) . . ?
Ti2 Ti1 Mo2 75.17(3) . . ?
O13 Ti2 O14 96.9(4) . . ?
O14' Ti2 O4 99.0(9) . . ?
O13 Ti2 O4 98.6(3) . . ?
O14 Ti2 O4 99.5(4) . . ?
O14' Ti2 O13' 102.9(8) . . ?
O4 Ti2 O13' 95.4(4) . . ?
O14' Ti2 O3 97.3(9) . . ?
O13 Ti2 O3 90.3(2) . . ?
O14 Ti2 O3 93.8(3) . . ?
O4 Ti2 O3 162.96(18) . . ?
O13' Ti2 O3 85.6(4) . . ?
O14' Ti2 O1 173.2(7) . . ?
O13 Ti2 O1 99.4(3) . . ?
O14 Ti2 O1 163.7(3) . . ?
O4 Ti2 O1 77.80(16) . . ?
O13' Ti2 O1 71.6(4) . . ?
O3 Ti2 O1 86.45(16) . . ?
O14' Ti2 O6 109.6(7) . . ?
O13 Ti2 O6 171.9(3) . . ?
O14 Ti2 O6 87.4(3) . . ?
O4 Ti2 O6 87.35(18) . . ?
O13' Ti2 O6 146.5(4) . . ?
O3 Ti2 O6 82.60(17) . . ?
O1 Ti2 O6 76.44(16) . . ?
O14' Ti2 Ti1 146.6(7) . . ?
O13 Ti2 Ti1 136.9(3) . . ?
O14 Ti2 Ti1 124.5(3) . . ?
O4 Ti2 Ti1 86.73(13) . . ?
O13' Ti2 Ti1 109.2(4) . . ?
O3 Ti2 Ti1 76.93(12) . . ?
O1 Ti2 Ti1 39.80(11) . . ?
O6 Ti2 Ti1 37.44(11) . . ?
O13 Ti2 Mo1 96.3(2) . 5_666 ?
O14 Ti2 Mo1 135.0(3) . 5_666 ?
O4 Ti2 Mo1 35.95(13) . 5_666 ?
O3 Ti2 Mo1 128.88(13) . 5_666 ?
O1 Ti2 Mo1 42.44(11) . 5_666 ?
O6 Ti2 Mo1 85.24(12) . 5_666 ?
Ti1 Ti2 Mo1 64.02(4) . 5_666 ?
Ti1 O1 Ti2 100.25(16) . . ?
Ti1 O1 Mo2' 137.3(2) . . ?
Ti2 O1 Mo2' 107.94(18) . . ?
Ti1 O1 Mo2 103.35(17) . . ?
Ti2 O1 Mo2 140.5(2) . . ?
Ti1 O1 Mo1 105.20(17) . 5_666 ?
Ti2 O1 Mo1 98.99(16) . 5_666 ?
Mo2 O1 Mo1 104.69(16) . 5_666 ?
Ti1 O1 Mo1' 94.54(18) . 5_666 ?
Ti2 O1 Mo1' 108.95(19) . 5_666 ?
Mo2 O1 Mo1' 100.3(2) . 5_666 ?
Mo1 O1 Mo1' 13.17(8) 5_666 5_666 ?
C1 O2 Ti1 129.0(4) . . ?
C1 O3 Ti2 130.7(4) . . ?
C11 O4 Ti2 122.3(5) . . ?
C11 O4 Mo1 119.6(5) . 5_666 ?
Ti2 O4 Mo1 109.2(2) . 5_666 ?
C11 O4 Mo1' 126.2(5) . 5_666 ?
Ti2 O4 Mo1' 106.8(2) . 5_666 ?
Mo1 O4 Mo1' 9.78(15) 5_666 5_666 ?
C16 O5 Mo1' 117.4(5) . 5_666 ?
C16 O5 Ti1 125.3(5) . . ?
Mo1' O5 Ti1 110.5(3) 5_666 . ?
C16 O5 Mo1 124.0(4) . 5_666 ?
Ti1 O5 Mo1 107.2(2) . 5_666 ?
C12 O6 Ti1 126.6(5) . . ?
C12 O6 Ti2 127.4(5) . . ?
Ti1 O6 Ti2 103.02(17) . . ?
C9 O9 Ti1 130.4(7) . . ?
C9 O9 Mo2 122.3(7) . . ?
Ti1 O9 Mo2 106.0(2) . . ?
C9 O9' Ti1 159.6(13) . . ?
C15 O10 Ti1 164.2(7) . . ?
Mo2 O11 Mo1 84.2(2) . . ?
Mo1 O12 Mo2 81.8(2) . . ?
Mo1 O12 Mo2 103.8(2) . 5_666 ?
Mo2 O12 Mo2 106.8(2) . 5_666 ?
C10 O13 Ti2 162.5(7) . . ?
C14 O14 Ti2 138.7(10) . . ?
Mo1' O11' Mo2' 81.3(5) . . ?
Mo2' O12' Mo1' 83.7(5) . . ?
C10 O13' Ti2 129.8(11) . . ?
C10 O13' Mo2' 121.0(10) . . ?
Ti2 O13' Mo2' 108.1(6) . . ?
C14 O14' Ti2 155.5(18) . . ?
O2 C1 O3 125.6(5) . . ?
O2 C1 C2 118.4(5) . . ?
O3 C1 C2 116.0(5) . . ?
C7 C2 C4 119.7(6) . . ?
C7 C2 C1 120.2(6) . . ?
C4 C2 C1 120.1(6) . . ?
C16 C3 H3A 109.5 . . ?
C16 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C16 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C6 120.3(7) . . ?
C2 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
C8 C5 C6 121.0(6) . . ?
C8 C5 Br1 118.9(5) . . ?
C6 C5 Br1 120.1(5) . . ?
C5 C6 C4 119.2(7) . . ?
C5 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C2 C7 C8 119.8(6) . . ?
C2 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C5 C8 C7 120.0(7) . . ?
C5 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O9' C9 C17 103.1(13) . . ?
O9 C9 C17 131.1(12) . . ?
O9' C9 C21 109.2(12) . . ?
O9 C9 C21 113.6(10) . . ?
C17 C9 C21 109.2(12) . . ?
O9 C9 H9 98.1 . . ?
C17 C9 H9 98.1 . . ?
C21 C9 H9 98.1 . . ?
C20 C10 O13 113.0(12) . . ?
C20 C10 O13' 145.0(14) . . ?
C20 C10 C25 117.8(14) . . ?
O13 C10 C25 114.2(13) . . ?
C20 C10 C25' 95.8(13) . . ?
O13' C10 C25' 105.1(17) . . ?
C20 C10 H10 103.1 . . ?
O13 C10 H10 103.1 . . ?
C25 C10 H10 103.1 . . ?
C13 C11 O4 110.4(10) . . ?
C13 C11 H11A 109.6 . . ?
O4 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
O4 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O6 C12 C19 109.4(8) . . ?
O6 C12 H12A 109.8 . . ?
C19 C12 H12A 109.8 . . ?
O6 C12 H12B 109.8 . . ?
C19 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C14 O14 118.7(14) . . ?
C22 C14 C23 116.6(15) . . ?
O14 C14 C23 104.7(13) . . ?
C22 C14 O14' 103.4(15) . . ?
C23 C14 O14' 131.4(15) . . ?
C22 C14 H14 105.2 . . ?
O14 C14 H14 105.2 . . ?
C23 C14 H14 105.2 . . ?
C24 C15 O10 111.7(13) . . ?
C24 C15 C18 109.2(14) . . ?
O10 C15 C18 113.7(12) . . ?
C24 C15 H15 107.3 . . ?
O10 C15 H15 107.3 . . ?
C18 C15 H15 107.3 . . ?
C3 C16 O5 110.3(7) . . ?
C3 C16 H16A 109.6 . . ?
O5 C16 H16A 109.6 . . ?
C3 C16 H16B 109.6 . . ?
O5 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C25' H25D 109.5 . . ?
C10 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C10 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Ti1 O9' C9 168(3) . . . . ?
O5 Ti1 O9' C9 -94(3) . . . . ?
O1 Ti1 O9' C9 -14(3) . . . . ?
O2 Ti1 O9' C9 73(3) . . . . ?
Ti2 Ti1 O9' C9 6(4) . . . . ?
Mo1' Ti1 O9' C9 -59(3) 5_666 . . . ?
O9' Ti1 O10 C15 -35(3) . . . . ?
O5 Ti1 O10 C15 -131(3) . . . . ?
O6 Ti1 O10 C15 136(3) . . . . ?
O9 Ti1 O10 C15 -34(3) . . . . ?
O2 Ti1 O10 C15 52(3) . . . . ?
Ti2 Ti1 O10 C15 128(3) . . . . ?
Mo1' Ti1 O10 C15 -126(3) 5_666 . . . ?
Mo2 Ti1 O10 C15 -24(3) . . . . ?
O14 Ti2 O13 C10 -159(2) . . . . ?
O4 Ti2 O13 C10 101(2) . . . . ?
O3 Ti2 O13 C10 -65(2) . . . . ?
O1 Ti2 O13 C10 22(2) . . . . ?
Ti1 Ti2 O13 C10 6(2) . . . . ?
Mo1 Ti2 O13 C10 64(2) 5_666 . . . ?
O13 Ti2 O14 C14 23.1(14) . . . . ?
O4 Ti2 O14 C14 123.0(14) . . . . ?
O3 Ti2 O14 C14 -67.7(14) . . . . ?
O1 Ti2 O14 C14 -158.2(11) . . . . ?
O6 Ti2 O14 C14 -150.1(14) . . . . ?
Ti1 Ti2 O14 C14 -144.5(13) . . . . ?
Mo1 Ti2 O14 C14 129.2(13) 5_666 . . . ?
O4 Ti2 O14' C14 -146(4) . . . . ?
O13' Ti2 O14' C14 116(4) . . . . ?
O3 Ti2 O14' C14 29(4) . . . . ?
O6 Ti2 O14' C14 -56(4) . . . . ?
Ti1 Ti2 O14' C14 -49(5) . . . . ?
Ti1 O2 C1 O3 -4.7(9) . . . . ?
Ti1 O2 C1 C2 175.8(4) . . . . ?
Ti2 O3 C1 O2 4.4(9) . . . . ?
Ti2 O3 C1 C2 -176.1(4) . . . . ?
O2 C1 C2 C7 174.9(6) . . . . ?
O3 C1 C2 C7 -4.6(9) . . . . ?
O2 C1 C2 C4 -4.5(9) . . . . ?
O3 C1 C2 C4 175.9(6) . . . . ?
C7 C2 C4 C6 0.3(11) . . . . ?
C1 C2 C4 C6 179.7(6) . . . . ?
C8 C5 C6 C4 0.6(12) . . . . ?
Br1 C5 C6 C4 180.0(6) . . . . ?
C2 C4 C6 C5 -0.5(11) . . . . ?
C4 C2 C7 C8 -0.2(11) . . . . ?
C1 C2 C7 C8 -179.6(6) . . . . ?
C6 C5 C8 C7 -0.5(13) . . . . ?
Br1 C5 C8 C7 -179.9(6) . . . . ?
C2 C7 C8 C5 0.3(12) . . . . ?
Ti1 O9' C9 C17 151(3) . . . . ?
Ti1 O9' C9 C21 -93(3) . . . . ?
Ti1 O9 C9 C17 -61.2(18) . . . . ?
Mo2 O9 C9 C17 134.0(14) . . . . ?
Ti1 O9 C9 C21 88.0(13) . . . . ?
Mo2 O9 C9 C21 -76.8(13) . . . . ?
Ti2 O13 C10 C20 -169.2(19) . . . . ?
Ti2 O13 C10 C25 53(3) . . . . ?
Ti2 O13' C10 C20 52(3) . . . . ?
Mo2' O13' C10 C20 -141(2) . . . . ?
Ti2 O13' C10 C25' -73(2) . . . . ?
Mo2' O13' C10 C25' 94(2) . . . . ?
Ti2 O4 C11 C13 114.8(10) . . . . ?
Mo1 O4 C11 C13 -101.6(10) 5_666 . . . ?
Mo1' O4 C11 C13 -93.0(10) 5_666 . . . ?
Ti1 O6 C12 C19 111.2(9) . . . . ?
Ti2 O6 C12 C19 -91.6(9) . . . . ?
Ti2 O14 C14 C22 -90(2) . . . . ?
Ti2 O14 C14 C23 137.8(13) . . . . ?
Ti2 O14' C14 C22 -174(4) . . . . ?
Ti2 O14' C14 C23 40(5) . . . . ?
Ti1 O10 C15 C24 165(2) . . . . ?
Ti1 O10 C15 C18 -71(3) . . . . ?
Mo1' O5 C16 C3 108.2(9) 5_666 . . . ?
Ti1 O5 C16 C3 -103.5(10) . . . . ?
Mo1 O5 C16 C3 100.0(10) 5_666 . . . ?

_refine_diff_density_max         2.156
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1982968'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H94 F2 Mo4 O28 Ti4'
_chemical_formula_weight         1756.61

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   16.582(2)
_cell_length_b                   11.7633(19)
_cell_length_c                   19.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.121(4)
_cell_angle_gamma                90
_cell_volume                     3502.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129254
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7166
_reflns_number_gt                5271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7166
_refine_ls_number_parameters     461
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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_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 0.45794(13) 0.91951(13) -0.12643(12) 0.0501(4) Uani 0.755(2) 1 d . . P A
1
Mo2 Mo 0.57517(5) 0.89364(7) 0.00320(4) 0.0459(3) Uani 0.755(2) 1 d . . P A 1
Mo1' Mo 0.4668(4) 0.9613(4) -0.1336(3) 0.0447(11) Uani 0.245(2) 1 d . . P A 2
Mo2' Mo 0.59826(14) 0.99319(19) -0.01355(13) 0.0409(8) Uani 0.245(2) 1 d . . P
A 2
Ti1 Ti 0.25505(8) 0.90461(12) -0.14220(8) 0.0573(4) Uani 1 1 d . . . . .
Ti2 Ti 0.68194(8) 0.85898(12) 0.17997(7) 0.0549(3) Uani 1 1 d . . . . .
F1 F -0.0340(4) 1.3441(6) 0.0139(4) 0.125(2) Uani 1 1 d . . . . .
O1 O 0.2276(3) 1.1891(4) -0.1340(3) 0.0541(12) Uani 1 1 d . . . . .
O2 O 0.1830(3) 1.0184(4) -0.1080(3) 0.0585(12) Uani 1 1 d . . . . .
O3 O 0.1650(4) 0.8207(5) -0.1966(4) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.2732(5) 0.8217(6) -0.0609(4) 0.0610(18) Uani 0.755(2) 1 d . . P A 1
O4' O 0.3162(13) 0.8708(16) -0.0354(11) 0.043(4) Uani 0.245(2) 1 d . . P A 2
O5 O 0.3441(3) 0.8370(4) -0.1756(3) 0.0648(14) Uani 1 1 d . U . . .
O6 O 0.5939(3) 0.9349(4) 0.2074(3) 0.0585(12) Uani 1 1 d . . . . .
O7 O 0.7119(5) 0.7574(5) 0.2486(4) 0.0892(19) Uani 1 1 d . . . . .
O8 O 0.7666(3) 0.9788(4) 0.2273(3) 0.0569(12) Uani 1 1 d . U . . .
O9 O 0.5985(4) 0.7789(5) 0.0944(4) 0.0827(18) Uani 1 1 d D U . . .
O10 O 0.6604(3) 0.8676(6) -0.0231(3) 0.0799(18) Uani 1 1 d . . . . .
O11 O 0.4793(4) 0.7997(5) -0.0533(3) 0.0515(15) Uani 0.755(2) 1 d . . P A 1
O12 O 0.5258(3) 1.0315(5) -0.0541(3) 0.0462(14) Uani 0.755(2) 1 d . . P A 1
O11' O 0.4928(10) 0.9007(17) -0.0341(10) 0.046(4) Uani 0.245(2) 1 d . . P A 2
O12' O 0.5474(11) 1.0856(15) -0.1006(10) 0.046(4) Uani 0.245(2) 1 d . . P A 2
O13 O 0.5104(3) 0.8786(5) -0.1820(3) 0.0634(14) Uani 1 1 d . . . . .
O14 O 0.6425(3) 0.9834(4) 0.0999(2) 0.0475(11) Uani 1 1 d . . . . .
C1 C 0.1240(3) 1.1842(4) -0.0772(3) 0.0578(18) Uani 1 1 d G U . . .
C2 C 0.0649(4) 1.1211(4) -0.0571(4) 0.082(3) Uani 1 1 d G U . . .
H2 H 0.061529 1.041104 -0.064320 0.098 Uiso 1 1 calc R U . . .
C3 C 0.0108(4) 1.1751(6) -0.0266(4) 0.104(3) Uani 1 1 d G U . . .
H3 H -0.029552 1.131904 -0.012949 0.125 Uiso 1 1 calc R U . . .
C4 C 0.0158(4) 1.2921(6) -0.0161(4) 0.091(3) Uani 1 1 d G U . . .
C5 C 0.0749(4) 1.3553(4) -0.0362(4) 0.085(3) Uani 1 1 d G . . . .
H5 H 0.078311 1.435269 -0.028985 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1290(3) 1.3013(4) -0.0667(3) 0.069(2) Uani 1 1 d G . . . .
H6 H 0.169393 1.344472 -0.080356 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1831(4) 1.1262(7) -0.1085(4) 0.0558(18) Uani 1 1 d . . . . .
C8 C 0.1014(10) 0.7465(13) -0.1938(11) 0.160(7) Uani 1 1 d D U . . .
H8 H 0.124054 0.716639 -0.141639 0.192 Uiso 1 1 calc R U . . .
C9 C 0.0216(12) 0.8042(18) -0.1997(15) 0.231(12) Uani 1 1 d . . . . .
H9A H 0.034733 0.867727 -0.164419 0.346 Uiso 1 1 calc R U . . .
H9B H -0.017072 0.750644 -0.188222 0.346 Uiso 1 1 calc R U . . .
H9C H -0.006502 0.833169 -0.250494 0.346 Uiso 1 1 calc R U . . .
C10 C 0.0900(14) 0.6498(17) -0.2380(15) 0.244(10) Uani 1 1 d D U . . .
H10A H 0.091133 0.671023 -0.286834 0.366 Uiso 1 1 calc R U . . .
H10B H 0.034158 0.614810 -0.244218 0.366 Uiso 1 1 calc R U . . .
H10C H 0.136566 0.595594 -0.213951 0.366 Uiso 1 1 calc R U . . .
C11 C 0.2988(7) 0.7918(9) 0.0136(6) 0.088(3) Uani 1 1 d . . . . .
H11 H 0.360194 0.815420 0.040336 0.105 Uiso 1 1 calc R U . A 1
C12 C 0.2431(16) 0.8502(19) 0.0447(12) 0.228(10) Uani 1 1 d . U . . .
H12A H 0.215085 0.914442 0.012655 0.342 Uiso 1 1 calc R U . . .
H12B H 0.277431 0.878337 0.094587 0.342 Uiso 1 1 calc R U . . .
H12C H 0.198811 0.797596 0.048130 0.342 Uiso 1 1 calc R U . . .
C13 C 0.2910(12) 0.6701(14) 0.0197(11) 0.185(8) Uani 1 1 d . . . . .
H13A H 0.230136 0.648021 -0.003599 0.278 Uiso 1 1 calc R U . . .
H13B H 0.312342 0.648380 0.072407 0.278 Uiso 1 1 calc R U . . .
H13C H 0.325120 0.631469 -0.005486 0.278 Uiso 1 1 calc R U . . .
C14 C 0.3439(8) 0.7256(12) -0.2008(9) 0.132(4) Uani 1 1 d D U . . .
H14 H 0.284052 0.712749 -0.201247 0.158 Uiso 1 1 calc R U . . .
C15 C 0.3764(19) 0.637(2) -0.1497(14) 0.287(11) Uani 1 1 d D U . . .
H15A H 0.390898 0.666619 -0.098971 0.430 Uiso 1 1 calc R U . . .
H15B H 0.428434 0.605979 -0.155361 0.430 Uiso 1 1 calc R U . . .
H15C H 0.332649 0.577475 -0.158932 0.430 Uiso 1 1 calc R U . . .
C16 C 0.3186(13) 0.6952(18) -0.2757(9) 0.192(7) Uani 1 1 d D U . . .
H16A H 0.328634 0.613701 -0.279506 0.288 Uiso 1 1 calc R U . . .
H16B H 0.352333 0.738555 -0.299127 0.288 Uiso 1 1 calc R U . . .
H16C H 0.256962 0.711806 -0.300952 0.288 Uiso 1 1 calc R U . . .
C17 C 0.5515(6) 0.8861(9) 0.2540(5) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.559638 0.802623 0.256236 0.100 Uiso 1 1 calc R U . . .
H17B H 0.488668 0.901748 0.231920 0.100 Uiso 1 1 calc R U . . .
C18 C 0.5858(11) 0.9326(17) 0.3285(7) 0.173(7) Uani 1 1 d . . . . .
H18A H 0.649148 0.931249 0.346525 0.260 Uiso 1 1 calc R U . . .
H18B H 0.565748 0.886814 0.361669 0.260 Uiso 1 1 calc R U . . .
H18C H 0.565868 1.011105 0.327898 0.260 Uiso 1 1 calc R U . . .
C20 C 0.7285(11) 0.6542(12) 0.2905(9) 0.152(6) Uani 1 1 d D U . . .
H20 H 0.676499 0.603783 0.276211 0.182 Uiso 1 1 calc R U . . .
C21 C 0.8028(14) 0.5970(17) 0.2839(11) 0.232(10) Uani 1 1 d D U . . .
H21A H 0.853266 0.647216 0.301856 0.348 Uiso 1 1 calc R U . . .
H21B H 0.790841 0.577774 0.231532 0.348 Uiso 1 1 calc R U . . .
H21C H 0.814589 0.527222 0.313700 0.348 Uiso 1 1 calc R U . . .
C22 C 0.7631(14) 0.675(2) 0.3678(10) 0.215(8) Uani 1 1 d D U . . .
H22A H 0.810519 0.622215 0.391649 0.322 Uiso 1 1 calc R U . . .
H22B H 0.717882 0.665444 0.388835 0.322 Uiso 1 1 calc R U . . .
H22C H 0.785086 0.753563 0.376590 0.322 Uiso 1 1 calc R U . . .
C23 C 0.8469(9) 0.9653(12) 0.2887(7) 0.130(4) Uani 1 1 d D U . . .
H23A H 0.856677 0.883867 0.302111 0.157 Uiso 1 1 calc R U . . .
H23B H 0.895226 0.992390 0.274267 0.157 Uiso 1 1 calc R U . . .
C24 C 0.8448(13) 1.0280(18) 0.3505(8) 0.211(9) Uani 1 1 d D U . . .
H24A H 0.847393 1.109464 0.340816 0.316 Uiso 1 1 calc R U . . .
H24B H 0.894337 1.006898 0.394894 0.316 Uiso 1 1 calc R U . . .
H24C H 0.791046 1.011286 0.358856 0.316 Uiso 1 1 calc R U . . .
C26 C 0.5595(9) 0.6691(10) 0.0835(10) 0.066(4) Uani 0.755(2) 1 d . . P A 1
H26A H 0.499803 0.672373 0.046602 0.079 Uiso 0.755(2) 1 calc R U P A 1
H26B H 0.557884 0.638634 0.130910 0.079 Uiso 0.755(2) 1 calc R U P A 1
C27 C 0.6188(10) 0.5924(14) 0.0538(8) 0.103(4) Uani 0.755(2) 1 d . U P A 1
H27A H 0.615851 0.620206 0.004925 0.155 Uiso 0.755(2) 1 calc R U P A 1
H27B H 0.598459 0.513544 0.049208 0.155 Uiso 0.755(2) 1 calc R U P A 1
H27C H 0.678689 0.596011 0.088810 0.155 Uiso 0.755(2) 1 calc R U P A 1
C26' C 0.583(4) 0.659(2) 0.076(4) 0.075(9) Uani 0.245(2) 1 d D U P A 2
H26C H 0.564265 0.648588 0.021622 0.090 Uiso 0.245(2) 1 calc R U P A 2
H26D H 0.637729 0.615929 0.099581 0.090 Uiso 0.245(2) 1 calc R U P A 2
C27' C 0.510(4) 0.608(5) 0.105(3) 0.132(18) Uani 0.245(2) 1 d . U P A 2
H27D H 0.517344 0.640624 0.153804 0.198 Uiso 0.245(2) 1 calc R U P A 2
H27E H 0.516172 0.524914 0.109721 0.198 Uiso 0.245(2) 1 calc R U P A 2
H27F H 0.452598 0.626826 0.069401 0.198 Uiso 0.245(2) 1 calc R U P A 2


_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 O13 1.674(5) . ?
Mo1 O11 1.933(7) . ?
Mo1 O12 1.952(6) . ?
Mo1 O5 2.028(5) . ?
Mo1 O14 2.225(5) 3_675 ?
Mo1 O6 2.265(6) 3_675 ?
Mo1 Mo2 2.569(2) . ?
Mo1 Ti1 3.272(2) . ?
Mo2 O10 1.691(5) . ?
Mo2 O11 1.920(6) . ?
Mo2 O12 1.966(6) . ?
Mo2 O14 2.081(4) . ?
Mo2 O9 2.137(7) . ?
Mo2 O12 2.392(6) 3_675 ?
Mo2 Ti2 3.2459(16) . ?
Mo1' O13 1.679(7) . ?
Mo1' O6 1.868(8) 3_675 ?
Mo1' O12' 1.928(17) . ?
Mo1' O11' 1.942(18) . ?
Mo1' O14 2.231(7) 3_675 ?
Mo1' O5 2.397(7) . ?
Mo1' Mo2' 2.570(7) . ?
Mo1' Ti2 3.125(6) 3_675 ?
Mo2' O10 1.848(6) . ?
Mo2' O12' 1.919(18) . ?
Mo2' O11' 1.975(17) . ?
Mo2' O14 2.041(5) . ?
Mo2' O4' 2.12(2) 3_675 ?
Mo2' O11' 2.382(18) 3_675 ?
Ti1 O4 1.775(8) . ?
Ti1 O3 1.781(6) . ?
Ti1 O5 1.977(5) . ?
Ti1 O4' 1.977(19) . ?
Ti1 O2 2.054(5) . ?
Ti1 O8 2.066(5) 3_675 ?
Ti1 O14 2.071(5) 3_675 ?
Ti1 Ti2 3.147(2) 3_675 ?
Ti2 O7 1.717(6) . ?
Ti2 O6 1.940(5) . ?
Ti2 O8 1.966(5) . ?
Ti2 O9 1.968(6) . ?
Ti2 O14 2.053(5) . ?
Ti2 O1 2.076(5) 3_675 ?
F1 C4 1.316(6) . ?
O1 C7 1.262(9) . ?
O2 C7 1.267(9) . ?
O3 C8 1.385(14) . ?
O4 C11 1.386(12) . ?
O4' C11 1.43(2) . ?
O5 C14 1.397(12) . ?
O6 C17 1.444(10) . ?
O7 C20 1.428(13) . ?
O8 C23 1.436(13) . ?
O9 C26 1.425(12) . ?
O9 C26' 1.46(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.488(8) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C10 1.392(15) . ?
C8 C9 1.45(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.446(18) . ?
C11 C12 1.445(19) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.398(14) . ?
C14 C16 1.395(13) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.447(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C22 1.411(15) . ?
C20 C21 1.45(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.585(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26' C27' 1.62(7) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?

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
O13 Mo1 O11 104.8(3) . . ?
O13 Mo1 O12 110.5(3) . . ?
O11 Mo1 O12 93.8(3) . . ?
O13 Mo1 O5 100.1(2) . . ?
O11 Mo1 O5 83.5(2) . . ?
O12 Mo1 O5 148.9(2) . . ?
O13 Mo1 O14 153.9(2) . 3_675 ?
O11 Mo1 O14 99.4(2) . 3_675 ?
O12 Mo1 O14 77.1(2) . 3_675 ?
O5 Mo1 O14 72.83(19) . 3_675 ?
O13 Mo1 O6 86.2(2) . 3_675 ?
O11 Mo1 O6 167.6(2) . 3_675 ?
O12 Mo1 O6 87.6(2) . 3_675 ?
O5 Mo1 O6 89.0(2) . 3_675 ?
O14 Mo1 O6 68.88(18) 3_675 3_675 ?
O13 Mo1 Mo2 101.6(2) . . ?
O11 Mo1 Mo2 47.95(18) . . ?
O12 Mo1 Mo2 49.27(19) . . ?
O5 Mo1 Mo2 130.37(18) . . ?
O14 Mo1 Mo2 101.83(14) 3_675 . ?
O6 Mo1 Mo2 136.39(14) 3_675 . ?
O13 Mo1 Ti1 132.8(2) . . ?
O11 Mo1 Ti1 86.61(19) . . ?
O12 Mo1 Ti1 114.31(18) . . ?
O5 Mo1 Ti1 34.70(14) . . ?
O14 Mo1 Ti1 38.67(12) 3_675 . ?
O6 Mo1 Ti1 81.61(14) 3_675 . ?
Mo2 Mo1 Ti1 118.46(8) . . ?
O10 Mo2 O11 109.7(3) . . ?
O10 Mo2 O12 101.9(3) . . ?
O11 Mo2 O12 93.7(2) . . ?
O10 Mo2 O14 97.1(2) . . ?
O11 Mo2 O14 150.1(2) . . ?
O12 Mo2 O14 93.7(2) . . ?
O10 Mo2 O9 102.0(3) . . ?
O11 Mo2 O9 88.2(2) . . ?
O12 Mo2 O9 153.8(2) . . ?
O14 Mo2 O9 72.9(2) . . ?
O10 Mo2 O12 166.6(3) . 3_675 ?
O11 Mo2 O12 83.4(2) . 3_675 ?
O12 Mo2 O12 73.4(3) . 3_675 ?
O14 Mo2 O12 71.09(17) . 3_675 ?
O9 Mo2 O12 80.9(2) . 3_675 ?
O10 Mo2 Mo1 98.8(2) . . ?
O11 Mo2 Mo1 48.4(2) . . ?
O12 Mo2 Mo1 48.80(16) . . ?
O14 Mo2 Mo1 141.54(13) . . ?
O9 Mo2 Mo1 136.25(15) . . ?
O12 Mo2 Mo1 87.58(14) 3_675 . ?
O10 Mo2 Ti2 95.3(2) . . ?
O11 Mo2 Ti2 123.3(2) . . ?
O12 Mo2 Ti2 130.63(17) . . ?
O14 Mo2 Ti2 37.97(13) . . ?
O9 Mo2 Ti2 35.95(15) . . ?
O12 Mo2 Ti2 79.33(14) 3_675 . ?
Mo1 Mo2 Ti2 165.66(6) . . ?
O13 Mo1' O6 100.3(4) . 3_675 ?
O13 Mo1' O12' 103.7(6) . . ?
O6 Mo1' O12' 82.8(6) 3_675 . ?
O13 Mo1' O11' 110.4(7) . . ?
O6 Mo1' O11' 148.9(7) 3_675 . ?
O12' Mo1' O11' 94.1(8) . . ?
O13 Mo1' O14 152.5(4) . 3_675 ?
O6 Mo1' O14 76.0(3) 3_675 3_675 ?
O12' Mo1' O14 102.8(6) . 3_675 ?
O11' Mo1' O14 74.6(5) . 3_675 ?
O13 Mo1' O5 86.7(3) . . ?
O6 Mo1' O5 89.0(3) 3_675 . ?
O12' Mo1' O5 167.7(6) . . ?
O11' Mo1' O5 88.2(6) . . ?
O14 Mo1' O5 66.1(2) 3_675 . ?
O13 Mo1' Mo2' 100.9(3) . . ?
O6 Mo1' Mo2' 129.6(3) 3_675 . ?
O12' Mo1' Mo2' 47.9(6) . . ?
O11' Mo1' Mo2' 49.6(5) . . ?
O14 Mo1' Mo2' 102.1(3) 3_675 . ?
O5 Mo1' Mo2' 137.2(3) . . ?
O13 Mo1' Ti2 133.4(4) . 3_675 ?
O6 Mo1' Ti2 35.59(19) 3_675 3_675 ?
O14 Mo1' Ti2 40.98(16) 3_675 3_675 ?
O5 Mo1' Ti2 80.2(2) . 3_675 ?
O10 Mo2' O12' 116.8(6) . . ?
O10 Mo2' O11' 91.4(6) . . ?
O12' Mo2' O11' 93.4(7) . . ?
O10 Mo2' O14 93.6(2) . . ?
O12' Mo2' O14 147.3(6) . . ?
O11' Mo2' O14 97.7(5) . . ?
O10 Mo2' O4' 109.9(5) . 3_675 ?
O14 Mo2' O4' 69.0(5) . 3_675 ?
O10 Mo2' O11' 155.6(5) . 3_675 ?
O14 Mo2' O11' 69.6(4) . 3_675 ?
O10 Mo2' Mo1' 96.7(2) . . ?
O12' Mo2' Mo1' 48.2(5) . . ?
O11' Mo2' Mo1' 48.5(5) . . ?
O14 Mo2' Mo1' 144.6(2) . . ?
O4' Mo2' Mo1' 136.4(5) 3_675 . ?
O11' Mo2' Mo1' 88.5(4) 3_675 . ?
O4 Ti1 O3 93.1(4) . . ?
O4 Ti1 O5 99.0(3) . . ?
O3 Ti1 O5 98.8(3) . . ?
O3 Ti1 O4' 120.5(7) . . ?
O5 Ti1 O4' 95.4(5) . . ?
O4 Ti1 O2 90.5(3) . . ?
O3 Ti1 O2 95.1(3) . . ?
O5 Ti1 O2 162.7(2) . . ?
O4' Ti1 O2 86.4(5) . . ?
O4 Ti1 O8 171.7(3) . 3_675 ?
O3 Ti1 O8 91.8(3) . 3_675 ?
O5 Ti1 O8 86.9(2) . 3_675 ?
O2 Ti1 O8 82.3(2) . 3_675 ?
O4 Ti1 O14 98.5(3) . 3_675 ?
O3 Ti1 O14 168.2(3) . 3_675 ?
O5 Ti1 O14 77.32(19) . 3_675 ?
O4' Ti1 O14 71.2(6) . 3_675 ?
O2 Ti1 O14 87.06(19) . 3_675 ?
O8 Ti1 O14 76.88(18) 3_675 3_675 ?
O4 Ti1 Ti2 136.4(3) . 3_675 ?
O3 Ti1 Ti2 129.2(3) . 3_675 ?
O5 Ti1 Ti2 86.06(17) . 3_675 ?
O2 Ti1 Ti2 77.15(15) . 3_675 ?
O8 Ti1 Ti2 37.59(13) 3_675 3_675 ?
O14 Ti1 Ti2 40.07(13) 3_675 3_675 ?
O4 Ti1 Mo1 96.1(2) . . ?
O3 Ti1 Mo1 134.5(2) . . ?
O5 Ti1 Mo1 35.75(15) . . ?
O2 Ti1 Mo1 129.23(15) . . ?
O8 Ti1 Mo1 85.26(14) 3_675 . ?
O14 Ti1 Mo1 42.17(12) 3_675 . ?
Ti2 Ti1 Mo1 63.78(5) 3_675 . ?
O7 Ti2 O6 98.6(3) . . ?
O7 Ti2 O8 100.5(3) . . ?
O6 Ti2 O8 91.5(2) . . ?
O7 Ti2 O9 103.4(3) . . ?
O6 Ti2 O9 94.4(2) . . ?
O8 Ti2 O9 154.2(3) . . ?
O7 Ti2 O14 177.5(3) . . ?
O6 Ti2 O14 78.9(2) . . ?
O8 Ti2 O14 79.52(19) . . ?
O9 Ti2 O14 77.0(2) . . ?
O7 Ti2 O1 94.9(3) . 3_675 ?
O6 Ti2 O1 166.3(2) . 3_675 ?
O8 Ti2 O1 83.5(2) . 3_675 ?
O9 Ti2 O1 84.9(2) . 3_675 ?
O14 Ti2 O1 87.59(19) . 3_675 ?
O7 Ti2 Mo1' 132.1(2) . 3_675 ?
O6 Ti2 Mo1' 34.09(19) . 3_675 ?
O8 Ti2 Mo1' 90.32(17) . 3_675 ?
O9 Ti2 Mo1' 80.8(2) . 3_675 ?
O14 Ti2 Mo1' 45.44(15) . 3_675 ?
O1 Ti2 Mo1' 132.83(18) 3_675 3_675 ?
O7 Ti2 Ti1 139.9(3) . 3_675 ?
O6 Ti2 Ti1 90.04(16) . 3_675 ?
O8 Ti2 Ti1 39.86(15) . 3_675 ?
O9 Ti2 Ti1 114.9(2) . 3_675 ?
O14 Ti2 Ti1 40.48(12) . 3_675 ?
O1 Ti2 Ti1 77.93(14) 3_675 3_675 ?
O7 Ti2 Mo2 142.3(3) . . ?
O6 Ti2 Mo2 92.71(16) . . ?
O8 Ti2 Mo2 115.11(16) . . ?
O9 Ti2 Mo2 39.6(2) . . ?
O14 Ti2 Mo2 38.56(12) . . ?
O1 Ti2 Mo2 78.02(14) 3_675 . ?
Ti1 Ti2 Mo2 75.40(4) 3_675 . ?
C7 O1 Ti2 128.3(5) . 3_675 ?
C7 O2 Ti1 130.4(5) . . ?
C8 O3 Ti1 144.6(10) . . ?
C11 O4 Ti1 160.5(7) . . ?
C11 O4' Ti1 131.9(14) . . ?
C11 O4' Mo2' 117.4(12) . 3_675 ?
Ti1 O4' Mo2' 108.7(9) . 3_675 ?
C14 O5 Ti1 125.5(7) . . ?
C14 O5 Mo1 119.8(6) . . ?
Ti1 O5 Mo1 109.6(2) . . ?
C14 O5 Mo1' 125.8(6) . . ?
Ti1 O5 Mo1' 106.8(3) . . ?
C17 O6 Mo1' 118.8(5) . 3_675 ?
C17 O6 Ti2 124.7(5) . . ?
Mo1' O6 Ti2 110.3(3) 3_675 . ?
C17 O6 Mo1 125.4(5) . 3_675 ?
Ti2 O6 Mo1 107.3(2) . 3_675 ?
C20 O7 Ti2 165.8(8) . . ?
C23 O8 Ti2 126.7(6) . . ?
C23 O8 Ti1 124.8(6) . 3_675 ?
Ti2 O8 Ti1 102.5(2) . 3_675 ?
C26 O9 Ti2 134.6(9) . . ?
C26' O9 Ti2 132(3) . . ?
C26 O9 Mo2 120.9(8) . . ?
Ti2 O9 Mo2 104.5(3) . . ?
Mo2 O11 Mo1 83.7(3) . . ?
Mo1 O12 Mo2 81.9(2) . . ?
Mo1 O12 Mo2 103.4(2) . 3_675 ?
Mo2 O12 Mo2 106.6(3) . 3_675 ?
Mo1' O11' Mo2' 82.0(7) . . ?
Mo2' O12' Mo1' 83.8(7) . . ?
Mo2' O14 Ti2 137.5(2) . . ?
Ti2 O14 Ti1 99.45(18) . 3_675 ?
Ti2 O14 Mo2 103.5(2) . . ?
Ti1 O14 Mo2 140.7(2) 3_675 . ?
Ti2 O14 Mo1 104.8(2) . 3_675 ?
Ti1 O14 Mo1 99.15(18) 3_675 3_675 ?
Mo2 O14 Mo1 105.14(18) . 3_675 ?
Ti2 O14 Mo1' 93.6(2) . 3_675 ?
Ti1 O14 Mo1' 109.7(2) 3_675 3_675 ?
Mo2 O14 Mo1' 100.3(2) . 3_675 ?
Mo1 O14 Mo1' 14.05(10) 3_675 3_675 ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 120.0(5) . . ?
C6 C1 C7 120.0(5) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
F1 C4 C3 120.7(6) . . ?
F1 C4 C5 119.3(6) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 O2 126.2(7) . . ?
O1 C7 C1 116.8(6) . . ?
O2 C7 C1 117.0(7) . . ?
O3 C8 C10 115.4(17) . . ?
O3 C8 C9 112.7(14) . . ?
C10 C8 C9 114.4(16) . . ?
O3 C8 H8 104.2 . . ?
C10 C8 H8 104.2 . . ?
C9 C8 H8 104.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C13 109.5(12) . . ?
O4' C11 C13 138.2(15) . . ?
O4 C11 C12 107.8(11) . . ?
O4' C11 C12 106.1(13) . . ?
C13 C11 C12 110.3(14) . . ?
O4 C11 H11 109.8 . . ?
C13 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 O5 120.1(17) . . ?
C15 C14 C16 115.6(18) . . ?
O5 C14 C16 124.2(16) . . ?
C15 C14 H14 91.4 . . ?
O5 C14 H14 91.4 . . ?
C16 C14 H14 91.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C18 111.1(9) . . ?
O6 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O6 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C20 O7 111.5(16) . . ?
C22 C20 C21 98.0(12) . . ?
O7 C20 C21 110.0(15) . . ?
C22 C20 H20 112.2 . . ?
O7 C20 H20 112.2 . . ?
C21 C20 H20 112.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 O8 109.8(13) . . ?
C24 C23 H23A 109.7 . . ?
O8 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O8 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C26 C27 105.2(10) . . ?
O9 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
O9 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27' C26' O9 111(4) . . ?
C27' C26' H26C 109.4 . . ?
O9 C26' H26C 109.4 . . ?
C27' C26' H26D 109.4 . . ?
O9 C26' H26D 109.4 . . ?
H26C C26' H26D 108.0 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O3 C8 22.4(15) . . . . ?
O5 Ti1 O3 C8 122.0(15) . . . . ?
O4' Ti1 O3 C8 20.4(16) . . . . ?
O2 Ti1 O3 C8 -68.4(15) . . . . ?
O8 Ti1 O3 C8 -150.9(15) 3_675 . . . ?
O14 Ti1 O3 C8 -168.3(14) 3_675 . . . ?
Ti2 Ti1 O3 C8 -146.0(14) 3_675 . . . ?
Mo1 Ti1 O3 C8 124.0(14) . . . . ?
O3 Ti1 O4 C11 -153(2) . . . . ?
O5 Ti1 O4 C11 108(2) . . . . ?
O2 Ti1 O4 C11 -58(2) . . . . ?
O14 Ti1 O4 C11 29(2) 3_675 . . . ?
Ti2 Ti1 O4 C11 14(2) 3_675 . . . ?
Mo1 Ti1 O4 C11 72(2) . . . . ?
O6 Ti2 O7 C20 116(4) . . . . ?
O8 Ti2 O7 C20 -151(4) . . . . ?
O9 Ti2 O7 C20 19(4) . . . . ?
O1 Ti2 O7 C20 -67(4) 3_675 . . . ?
Mo1' Ti2 O7 C20 109(4) 3_675 . . . ?
Ti1 Ti2 O7 C20 -144(4) 3_675 . . . ?
Mo2 Ti2 O7 C20 10(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 178.8(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 F1 -178.8(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
F1 C4 C5 C6 178.9(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 -178.8(5) . . . . ?
Ti2 O1 C7 O2 -2.3(11) 3_675 . . . ?
Ti2 O1 C7 C1 178.7(4) 3_675 . . . ?
Ti1 O2 C7 O1 2.9(11) . . . . ?
Ti1 O2 C7 C1 -178.2(4) . . . . ?
C2 C1 C7 O1 171.5(5) . . . . ?
C6 C1 C7 O1 -9.6(8) . . . . ?
C2 C1 C7 O2 -7.5(8) . . . . ?
C6 C1 C7 O2 171.3(5) . . . . ?
Ti1 O3 C8 C10 -133.9(17) . . . . ?
Ti1 O3 C8 C9 92(2) . . . . ?
Ti1 O4 C11 C13 -171.0(18) . . . . ?
Ti1 O4 C11 C12 69(2) . . . . ?
Ti1 O4' C11 C13 61(3) . . . . ?
Mo2' O4' C11 C13 -137.0(17) 3_675 . . . ?
Ti1 O4' C11 C12 -88.8(19) . . . . ?
Mo2' O4' C11 C12 73.3(17) 3_675 . . . ?
Ti1 O5 C14 C15 -83.7(19) . . . . ?
Mo1 O5 C14 C15 68(2) . . . . ?
Mo1' O5 C14 C15 78(2) . . . . ?
Ti1 O5 C14 C16 101.2(16) . . . . ?
Mo1 O5 C14 C16 -106.9(14) . . . . ?
Mo1' O5 C14 C16 -96.7(15) . . . . ?
Mo1' O6 C17 C18 -107.4(11) 3_675 . . . ?
Ti2 O6 C17 C18 103.0(11) . . . . ?
Mo1 O6 C17 C18 -97.9(11) 3_675 . . . ?
Ti2 O7 C20 C22 -177(3) . . . . ?
Ti2 O7 C20 C21 76(4) . . . . ?
Ti2 O8 C23 C24 -116.1(11) . . . . ?
Ti1 O8 C23 C24 95.8(13) 3_675 . . . ?
Ti2 O9 C26 C27 -94.1(13) . . . . ?
Mo2 O9 C26 C27 81.7(11) . . . . ?
Ti2 O9 C26' C27' 93(5) . . . . ?

_refine_diff_density_max         1.518
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1982969'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2020-06-26 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H94 Cl2 Mo4 O28 Ti4'
_chemical_formula_weight         1789.51

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'
Cl Cl 0.1484 0.1585 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   11.592(3)
_cell_length_b                   19.701(5)
_cell_length_c                   30.995(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7078(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9325
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            242181
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7342
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+55.4148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00135(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7342
_refine_ls_number_parameters     582
_refine_ls_number_restraints     763
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.004
_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_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 0.41691(13) 0.10954(9) 0.02268(6) 0.0437(4) Uani 0.7247(17) 1 d . . P A
1
Mo2 Mo 0.60774(6) -0.02043(4) 0.03721(2) 0.0390(3) Uani 0.7247(17) 1 d . . P A
1
O3 O 0.3181(6) -0.0139(4) 0.1118(2) 0.0592(14) Uani 0.7247(17) 1 d D . P A 1
O4 O 0.3221(8) 0.0887(5) 0.1699(3) 0.0696(18) Uani 0.7247(17) 1 d D . P A 1
O7 O 0.7244(16) 0.1819(9) 0.1242(6) 0.0539(16) Uani 0.2753(17) 1 d D U P A 1
O8 O 0.7204(5) 0.0592(3) 0.0500(2) 0.0458(10) Uani 0.7247(17) 1 d D U P A 1
O12 O 0.7032(5) -0.0446(3) -0.0109(2) 0.0447(13) Uani 0.7247(17) 1 d . . P A 1
O13 O 0.5317(5) 0.0608(3) -0.01159(19) 0.0418(11) Uani 0.7247(17) 1 d . . P A 1
O14 O 0.6446(7) -0.0721(4) 0.0779(3) 0.0491(18) Uani 0.7247(17) 1 d . . P A 1
C8 C 0.2851(10) -0.0774(6) 0.0977(7) 0.114(5) Uani 0.7247(17) 1 d D U P A 1
H8 H 0.287561 -0.077813 0.065420 0.137 Uiso 0.7247(17) 1 calc R U P A 1
C9 C 0.3625(16) -0.1295(8) 0.1135(8) 0.152(7) Uani 0.7247(17) 1 d D U P A 1
H9A H 0.442378 -0.116309 0.107506 0.228 Uiso 0.7247(17) 1 calc R U P A 1
H9B H 0.345436 -0.172569 0.098985 0.228 Uiso 0.7247(17) 1 calc R U P A 1
H9C H 0.351899 -0.134907 0.144669 0.228 Uiso 0.7247(17) 1 calc R U P A 1
C10 C 0.1666(12) -0.0872(11) 0.1112(7) 0.141(6) Uani 0.7247(17) 1 d D U P A 1
H10A H 0.141238 -0.132908 0.103156 0.212 Uiso 0.7247(17) 1 calc R U P A 1
H10B H 0.117341 -0.053493 0.096996 0.212 Uiso 0.7247(17) 1 calc R U P A 1
H10C H 0.161207 -0.081722 0.142546 0.212 Uiso 0.7247(17) 1 calc R U P A 1
C12 C 0.289(2) 0.0953(11) 0.2436(5) 0.149(8) Uani 0.7247(17) 1 d . . P A 1
H12A H 0.349791 0.068044 0.257241 0.223 Uiso 0.7247(17) 1 calc R U P A 1
H12B H 0.223880 0.099857 0.263526 0.223 Uiso 0.7247(17) 1 calc R U P A 1
H12C H 0.319573 0.140403 0.236678 0.223 Uiso 0.7247(17) 1 calc R U P A 1
C18 C 0.8402(13) 0.2158(8) 0.1191(7) 0.104(5) Uani 0.7247(17) 1 d D . P A 1
H18A H 0.877706 0.203509 0.091103 0.125 Uiso 0.7247(17) 1 calc R U P A 1
C19 C 0.9033(17) 0.1889(15) 0.1556(8) 0.165(9) Uani 0.7247(17) 1 d D . P A 1
H19A H 0.858855 0.196545 0.182095 0.247 Uiso 0.7247(17) 1 calc R U P A 1
H19B H 0.977999 0.211861 0.157897 0.247 Uiso 0.7247(17) 1 calc R U P A 1
H19C H 0.915575 0.140081 0.151635 0.247 Uiso 0.7247(17) 1 calc R U P A 1
C20 C 0.822(2) 0.2838(9) 0.1225(9) 0.167(8) Uani 0.7247(17) 1 d D U P A 1
H20A H 0.845515 0.299352 0.151192 0.250 Uiso 0.7247(17) 1 calc R U P A 1
H20B H 0.739890 0.293589 0.118148 0.250 Uiso 0.7247(17) 1 calc R U P A 1
H20C H 0.867414 0.307586 0.100483 0.250 Uiso 0.7247(17) 1 calc R U P A 1
C21 C 0.8330(13) 0.0587(10) 0.0346(5) 0.069(3) Uani 0.7247(17) 1 d D U P A 1
H21A H 0.826171 0.026214 0.009925 0.083 Uiso 0.7247(17) 1 calc R U P A 1
C22 C 0.9145(14) 0.0212(9) 0.0635(6) 0.101(5) Uani 0.7247(17) 1 d D U P A 1
H22A H 0.932986 0.049448 0.088553 0.151 Uiso 0.7247(17) 1 calc R U P A 1
H22B H 0.985413 0.010784 0.047597 0.151 Uiso 0.7247(17) 1 calc R U P A 1
H22C H 0.878349 -0.021094 0.073131 0.151 Uiso 0.7247(17) 1 calc R U P A 1
C23 C 0.8955(16) 0.1088(11) 0.0164(8) 0.158(8) Uani 0.7247(17) 1 d D U P A 1
H23A H 0.844633 0.138182 -0.000590 0.237 Uiso 0.7247(17) 1 calc R U P A 1
H23B H 0.954536 0.089108 -0.002441 0.237 Uiso 0.7247(17) 1 calc R U P A 1
H23C H 0.932895 0.135681 0.039080 0.237 Uiso 0.7247(17) 1 calc R U P A 1
Mo1' Mo 0.4557(4) 0.1202(2) 0.01834(15) 0.0431(8) Uani 0.2753(17) 1 d . . P A 2
Mo2' Mo 0.50712(17) -0.04495(10) 0.04812(6) 0.0371(6) Uani 0.2753(17) 1 d . . P
A 2
O3' O 0.3700(13) -0.0275(8) 0.0897(6) 0.0496(18) Uani 0.2753(17) 1 d D . P A 2
O4' O 0.2936(18) 0.0617(11) 0.1612(7) 0.063(3) Uani 0.2753(17) 1 d D . P A 2
O7' O 0.7487(7) 0.1739(4) 0.1056(2) 0.0562(12) Uani 0.7247(17) 1 d D U P A 2
O8' O 0.7693(14) 0.0935(9) 0.0600(6) 0.055(2) Uani 0.2753(17) 1 d D . P A 2
O12' O 0.6041(13) -0.0299(7) -0.0036(5) 0.038(3) Uiso 0.2753(17) 1 d . . P A 2
O13' O 0.5823(15) 0.1153(8) -0.0216(5) 0.048(3) Uani 0.2753(17) 1 d . . P A 2
O14' O 0.5972(16) -0.0810(11) 0.0833(7) 0.040(4) Uani 0.2753(17) 1 d . . P A 2
C8' C 0.2925(17) -0.0783(10) 0.0995(6) 0.062(5) Uani 0.2753(17) 1 d D . P A 2
H8B H 0.339210 -0.112868 0.083576 0.074 Uiso 0.2753(17) 1 calc R U P A 2
C9' C 0.302(3) -0.1159(16) 0.1395(7) 0.083(9) Uani 0.2753(17) 1 d D . P A 2
H9D H 0.370710 -0.100968 0.155234 0.124 Uiso 0.2753(17) 1 calc R U P A 2
H9E H 0.308234 -0.164522 0.133142 0.124 Uiso 0.2753(17) 1 calc R U P A 2
H9F H 0.233238 -0.107768 0.157179 0.124 Uiso 0.2753(17) 1 calc R U P A 2
C10' C 0.186(2) -0.103(2) 0.0810(12) 0.097(10) Uani 0.2753(17) 1 d D U P A 2
H10D H 0.203225 -0.129666 0.054923 0.146 Uiso 0.2753(17) 1 calc R U P A 2
H10E H 0.136107 -0.065002 0.073536 0.146 Uiso 0.2753(17) 1 calc R U P A 2
H10F H 0.146659 -0.132504 0.101987 0.146 Uiso 0.2753(17) 1 calc R U P A 2
C12' C 0.157(3) 0.113(2) 0.2122(13) 0.106(2) Uani 0.2753(17) 1 d D U P A 2
C18' C 0.860(3) 0.1931(14) 0.1280(10) 0.073(5) Uani 0.2753(17) 1 d D . P A 2
H18B H 0.924622 0.166636 0.114703 0.088 Uiso 0.2753(17) 1 calc R U P A 2
C19' C 0.862(4) 0.182(2) 0.1715(10) 0.081(9) Uani 0.2753(17) 1 d D . P A 2
H19D H 0.802764 0.210737 0.185275 0.122 Uiso 0.2753(17) 1 calc R U P A 2
H19E H 0.937762 0.194118 0.183003 0.122 Uiso 0.2753(17) 1 calc R U P A 2
H19F H 0.845284 0.134441 0.177449 0.122 Uiso 0.2753(17) 1 calc R U P A 2
C20' C 0.872(3) 0.2631(14) 0.1154(10) 0.060(3) Uani 0.2753(17) 1 d D U P A 2
H20D H 0.931238 0.284836 0.133186 0.089 Uiso 0.2753(17) 1 calc R U P A 2
H20E H 0.798118 0.286466 0.119543 0.089 Uiso 0.2753(17) 1 calc R U P A 2
H20F H 0.894287 0.265505 0.084979 0.089 Uiso 0.2753(17) 1 calc R U P A 2
C21' C 0.851(3) 0.060(2) 0.0375(10) 0.069(8) Uani 0.2753(17) 1 d D . P A 2
H21B H 0.921989 0.088371 0.039530 0.083 Uiso 0.2753(17) 1 calc R U P A 2
C22' C 0.888(4) -0.0086(17) 0.0524(14) 0.093(11) Uani 0.2753(17) 1 d D . P A 2
H22D H 0.927820 -0.004457 0.080124 0.140 Uiso 0.2753(17) 1 calc R U P A 2
H22E H 0.939463 -0.028862 0.031070 0.140 Uiso 0.2753(17) 1 calc R U P A 2
H22F H 0.819474 -0.037537 0.056003 0.140 Uiso 0.2753(17) 1 calc R U P A 2
C23' C 0.835(4) 0.046(2) -0.0090(9) 0.117(10) Uani 0.2753(17) 1 d D U P A 2
H23D H 0.797358 0.002397 -0.013016 0.176 Uiso 0.2753(17) 1 calc R U P A 2
H23E H 0.910430 0.046035 -0.023417 0.176 Uiso 0.2753(17) 1 calc R U P A 2
H23F H 0.786973 0.082273 -0.021567 0.176 Uiso 0.2753(17) 1 calc R U P A 2
Ti1 Ti 0.40102(11) 0.05950(7) 0.12266(4) 0.0512(3) Uani 1 1 d D . . . .
Ti2 Ti 0.64086(12) 0.11797(6) 0.09280(4) 0.0479(3) Uani 1 1 d D . . . .
Cl1 Cl 0.8585(2) -0.20513(13) 0.26788(9) 0.0918(8) Uani 1 1 d . . . . .
O1 O 0.5170(4) 0.0026(3) 0.15763(15) 0.0506(10) Uani 1 1 d . . . . .
O2 O 0.6896(4) 0.0437(2) 0.13708(15) 0.0485(9) Uani 1 1 d . . . . .
O5 O 0.3313(4) 0.1200(3) 0.07911(16) 0.0547(10) Uani 1 1 d . . . . .
O6 O 0.5180(4) 0.1360(2) 0.13475(15) 0.0511(8) Uani 1 1 d . . . . .
O9 O 0.5640(4) 0.1728(2) 0.04959(16) 0.0521(9) Uani 1 1 d . . . . .
O10 O 0.5157(4) 0.0522(2) 0.07220(14) 0.0422(6) Uani 1 1 d . . . . .
O11 O 0.3735(5) 0.1798(2) -0.00270(17) 0.0572(12) Uani 1 1 d . . . . .
C1 C 0.6853(6) -0.0489(4) 0.1852(2) 0.0469(12) Uani 1 1 d . . . . .
C2 C 0.8034(7) -0.0546(4) 0.1853(3) 0.0620(19) Uani 1 1 d . . . . .
H2 H 0.848167 -0.024899 0.167835 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8575(7) -0.1027(4) 0.2102(3) 0.0646(19) Uani 1 1 d . . . . .
H3 H 0.939111 -0.106836 0.209764 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7916(7) -0.1448(4) 0.2358(3) 0.0588(16) Uani 1 1 d . . . . .
C5 C 0.6734(8) -0.1398(5) 0.2361(3) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.628647 -0.169240 0.253742 0.086 Uiso 1 1 calc R U . . .
C6 C 0.6203(7) -0.0915(4) 0.2106(3) 0.0621(19) Uani 1 1 d . . . . .
H6 H 0.538617 -0.087685 0.210555 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6263(6) 0.0029(4) 0.1574(2) 0.0472(12) Uani 1 1 d . . . . .
C11 C 0.2521(11) 0.0632(7) 0.2055(4) 0.107(2) Uani 1 1 d D . . . .
H11A H 0.281838 0.015868 0.209268 0.129 Uiso 1 1 calc R U . A 1
C13 C 0.1301(12) 0.0518(7) 0.1939(5) 0.137(4) Uani 1 1 d D . . . .
H13A H 0.103430 0.058828 0.164279 0.206 Uiso 1 1 calc R U . A 2
H13B H 0.068955 0.029897 0.210771 0.206 Uiso 1 1 calc R U . A 2
H13C H 0.198738 0.022745 0.193763 0.206 Uiso 1 1 calc R U . A 2
C14 C 0.1893(12) 0.2047(8) 0.0877(6) 0.166(6) Uani 1 1 d . U . . .
H14A H 0.242906 0.232247 0.070626 0.249 Uiso 1 1 calc R U . . .
H14B H 0.201722 0.213497 0.118444 0.249 Uiso 1 1 calc R U . . .
H14C H 0.109819 0.216412 0.079960 0.249 Uiso 1 1 calc R U . . .
C15 C 0.2086(8) 0.1362(6) 0.0792(4) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.175151 0.124591 0.050706 0.118 Uiso 1 1 calc R U . . .
H15B H 0.169125 0.108411 0.101289 0.118 Uiso 1 1 calc R U . . .
C16 C 0.5272(10) 0.1758(6) 0.1733(3) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.608901 0.187897 0.178563 0.117 Uiso 1 1 calc R U . . .
H16B H 0.498867 0.149416 0.198306 0.117 Uiso 1 1 calc R U . . .
C17 C 0.4586(14) 0.2372(7) 0.1682(5) 0.159(6) Uani 1 1 d . . . . .
H17A H 0.483069 0.261291 0.142064 0.238 Uiso 1 1 calc R U . . .
H17B H 0.469762 0.266675 0.193341 0.238 Uiso 1 1 calc R U . . .
H17C H 0.376904 0.225112 0.165739 0.238 Uiso 1 1 calc R U . . .
C24 C 0.6144(8) 0.2310(4) 0.0278(3) 0.078(2) Uani 1 1 d . . . . .
H24A H 0.699262 0.230362 0.031464 0.093 Uiso 1 1 calc R U . . .
H24B H 0.597317 0.228549 -0.003477 0.093 Uiso 1 1 calc R U . . .
C25 C 0.5681(15) 0.2932(5) 0.0454(6) 0.162(7) Uani 1 1 d . . . . .
H25A H 0.606818 0.332124 0.031952 0.244 Uiso 1 1 calc R U . . .
H25B H 0.581044 0.294265 0.076605 0.244 Uiso 1 1 calc R U . . .
H25C H 0.485184 0.295561 0.039458 0.244 Uiso 1 1 calc R U . . .


_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 O11 1.669(5) . ?
Mo1 O12 1.926(7) 5_655 ?
Mo1 O13 1.955(6) . ?
Mo1 O5 2.021(5) . ?
Mo1 O10 2.224(5) . ?
Mo1 O9 2.270(5) . ?
Mo1 Mo2 2.571(2) 5_655 ?
Mo2 O14 1.677(8) . ?
Mo2 O12 1.917(6) . ?
Mo2 O13 1.969(6) 5_655 ?
Mo2 O8 2.079(7) . ?
Mo2 O10 2.088(4) . ?
Mo2 O13 2.372(6) . ?
O3 C8 1.379(12) . ?
O3 Ti1 1.770(7) . ?
O4 C11 1.460(13) . ?
O4 Ti1 1.821(7) . ?
O7 C18 1.51(2) . ?
O7 Ti2 1.864(16) . ?
O8 C21 1.390(13) . ?
O8 Ti2 1.988(6) . ?
C8 C10 1.448(11) . ?
C8 C9 1.448(11) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C11 1.41(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 C20 1.36(2) . ?
C18 C19 1.45(2) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.35(2) . ?
C21 C22 1.495(18) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Mo1' O11 1.647(7) . ?
Mo1' O9 1.894(7) . ?
Mo1' O13' 1.923(18) . ?
Mo1' O12' 1.962(15) 5_655 ?
Mo1' O10 2.250(7) . ?
Mo1' O5 2.372(6) . ?
Mo1' Mo2' 2.574(5) 5_655 ?
Mo2' O14' 1.668(19) . ?
Mo2' O13' 1.916(17) 5_655 ?
Mo2' O12' 1.981(15) . ?
Mo2' O10 2.056(5) . ?
Mo2' O3' 2.076(18) . ?
Mo2' O12' 2.396(15) 5_655 ?
O3' C8' 1.379(12) . ?
O3' Ti1 2.027(17) . ?
O4' C11 1.46(2) . ?
O4' Ti1 1.726(14) . ?
O7' C18' 1.52(3) . ?
O7' Ti2 1.713(7) . ?
O8' C21' 1.355(18) . ?
O8' Ti2 1.865(13) . ?
C8' C10' 1.448(11) . ?
C8' C9' 1.448(11) . ?
C8' H8B 1.0000 . ?
C9' H9D 0.9800 . ?
C9' H9E 0.9800 . ?
C9' H9F 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C12' C11 1.494(18) . ?
C12' C13 1.37(4) . ?
C18' C19' 1.36(3) . ?
C18' C20' 1.44(3) . ?
C18' H18B 1.0000 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' C23' 1.48(3) . ?
C21' C22' 1.48(2) . ?
C21' H21B 1.0000 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
Ti1 O5 1.974(5) . ?
Ti1 O1 2.059(5) . ?
Ti1 O10 2.058(5) . ?
Ti1 O6 2.062(5) . ?
Ti2 O9 1.937(5) . ?
Ti2 O6 1.961(5) . ?
Ti2 O10 2.047(5) . ?
Ti2 O2 2.085(5) . ?
Cl1 C4 1.734(8) . ?
O1 C7 1.267(8) . ?
O2 C7 1.258(8) . ?
O5 C15 1.458(10) . ?
O6 C16 1.433(9) . ?
O9 C24 1.454(9) . ?
C1 C2 1.374(10) . ?
C1 C6 1.373(10) . ?
C1 C7 1.501(9) . ?
C2 C3 1.374(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(12) . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C13 1.476(18) . ?
C11 H11A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.456(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C25 1.445(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O11 Mo1 O12 104.1(3) . 5_655 ?
O11 Mo1 O13 110.9(3) . . ?
O12 Mo1 O13 93.6(3) 5_655 . ?
O11 Mo1 O5 100.1(2) . . ?
O12 Mo1 O5 83.0(2) 5_655 . ?
O13 Mo1 O5 148.7(2) . . ?
O11 Mo1 O10 154.4(2) . . ?
O12 Mo1 O10 99.6(2) 5_655 . ?
O13 Mo1 O10 77.0(2) . . ?
O5 Mo1 O10 73.00(19) . . ?
O11 Mo1 O9 86.8(2) . . ?
O12 Mo1 O9 167.7(2) 5_655 . ?
O13 Mo1 O9 87.6(2) . . ?
O5 Mo1 O9 89.7(2) . . ?
O10 Mo1 O9 68.80(17) . . ?
O11 Mo1 Mo2 101.1(2) . 5_655 ?
O12 Mo1 Mo2 47.85(18) 5_655 5_655 ?
O13 Mo1 Mo2 49.30(19) . 5_655 ?
O5 Mo1 Mo2 129.81(17) . 5_655 ?
O10 Mo1 Mo2 102.04(13) . 5_655 ?
O9 Mo1 Mo2 136.34(14) . 5_655 ?
O14 Mo2 O12 106.7(3) . . ?
O14 Mo2 O13 105.5(3) . 5_655 ?
O12 Mo2 O13 93.4(3) . 5_655 ?
O14 Mo2 O8 98.9(4) . . ?
O12 Mo2 O8 88.4(3) . . ?
O13 Mo2 O8 153.8(2) 5_655 . ?
O14 Mo2 O10 98.9(3) . . ?
O12 Mo2 O10 150.4(2) . . ?
O13 Mo2 O10 93.8(2) 5_655 . ?
O8 Mo2 O10 72.8(2) . . ?
O14 Mo2 O13 169.9(3) . . ?
O12 Mo2 O13 83.5(2) . . ?
O13 Mo2 O13 73.2(3) 5_655 . ?
O8 Mo2 O13 81.1(2) . . ?
O10 Mo2 O13 71.29(18) . . ?
O14 Mo2 Mo1 99.0(3) . 5_655 ?
O12 Mo2 Mo1 48.17(19) . 5_655 ?
O13 Mo2 Mo1 48.83(17) 5_655 5_655 ?
O8 Mo2 Mo1 136.26(17) . 5_655 ?
O10 Mo2 Mo1 141.82(13) . 5_655 ?
O13 Mo2 Mo1 87.65(15) . 5_655 ?
C8 O3 Ti1 162.3(8) . . ?
C11 O4 Ti1 141.1(9) . . ?
C18 O7 Ti2 135.0(15) . . ?
C21 O8 Ti2 132.0(10) . . ?
C21 O8 Mo2 121.3(10) . . ?
Ti2 O8 Mo2 106.0(3) . . ?
Mo2 O12 Mo1 84.0(3) . 5_655 ?
Mo1 O13 Mo2 81.9(2) . 5_655 ?
Mo1 O13 Mo2 103.8(3) . . ?
Mo2 O13 Mo2 106.8(3) 5_655 . ?
O3 C8 C10 107.0(13) . . ?
O3 C8 C9 111.3(13) . . ?
C10 C8 C9 113.3(17) . . ?
O3 C8 H8 108.4 . . ?
C10 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C18 C19 112.2(18) . . ?
C20 C18 O7 106.8(16) . . ?
C19 C18 O7 101.9(15) . . ?
C20 C18 H18A 111.8 . . ?
C19 C18 H18A 111.8 . . ?
O7 C18 H18A 111.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 O8 130.0(15) . . ?
C23 C21 C22 105.8(16) . . ?
O8 C21 C22 113.0(12) . . ?
C23 C21 H21A 101.1 . . ?
O8 C21 H21A 101.1 . . ?
C22 C21 H21A 101.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 Mo1' O9 101.3(3) . . ?
O11 Mo1' O13' 102.8(6) . . ?
O9 Mo1' O13' 81.4(6) . . ?
O11 Mo1' O12' 110.5(5) . 5_655 ?
O9 Mo1' O12' 148.1(5) . 5_655 ?
O11 Mo1' O10 153.8(3) . . ?
O9 Mo1' O10 75.0(2) . . ?
O13' Mo1' O10 102.3(5) . . ?
O12' Mo1' O10 75.1(5) 5_655 . ?
O11 Mo1' O5 87.9(3) . . ?
O9 Mo1' O5 89.8(3) . . ?
O13' Mo1' O5 167.3(6) . . ?
O12' Mo1' O5 88.2(5) 5_655 . ?
O10 Mo1' O5 66.3(2) . . ?
O11 Mo1' Mo2' 101.0(3) . 5_655 ?
O9 Mo1' Mo2' 127.8(2) . 5_655 ?
O10 Mo1' Mo2' 101.5(2) . 5_655 ?
O5 Mo1' Mo2' 137.5(2) . 5_655 ?
O14' Mo2' O13' 108.1(9) . 5_655 ?
O14' Mo2' O12' 103.7(8) . . ?
O13' Mo2' O12' 93.9(7) 5_655 . ?
O14' Mo2' O10 97.4(8) . . ?
O13' Mo2' O10 148.8(5) 5_655 . ?
O12' Mo2' O10 97.3(4) . . ?
O14' Mo2' O3' 98.3(8) . . ?
O13' Mo2' O3' 88.4(7) 5_655 . ?
O12' Mo2' O3' 155.9(6) . . ?
O10 Mo2' O3' 70.0(5) . . ?
O10 Mo2' O12' 70.3(4) . 5_655 ?
O10 Mo2' Mo1' 144.89(18) . 5_655 ?
C8' O3' Ti1 128.3(16) . . ?
C8' O3' Mo2' 121.0(15) . . ?
Ti1 O3' Mo2' 108.5(7) . . ?
C11 O4' Ti1 153(2) . . ?
C18' O7' Ti2 152.7(12) . . ?
C21' O8' Ti2 165(2) . . ?
Mo1' O12' Mo2' 81.5(6) 5_655 . ?
Mo2' O13' Mo1' 84.2(7) 5_655 . ?
O3' C8' C10' 136(2) . . ?
O3' C8' C9' 121(2) . . ?
C10' C8' C9' 103(2) . . ?
O3' C8' H8B 91.9 . . ?
C10' C8' H8B 91.9 . . ?
C9' C8' H8B 91.9 . . ?
C8' C9' H9D 109.5 . . ?
C8' C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C8' C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C11 C12' C13 61.8(14) . . ?
C19' C18' C20' 115(2) . . ?
C19' C18' O7' 115(3) . . ?
C20' C18' O7' 101(2) . . ?
C19' C18' H18B 108.5 . . ?
C20' C18' H18B 108.5 . . ?
O7' C18' H18B 108.5 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O8' C21' C23' 120(3) . . ?
O8' C21' C22' 119(3) . . ?
C23' C21' C22' 101(3) . . ?
O8' C21' H21B 105.2 . . ?
C23' C21' H21B 105.2 . . ?
C22' C21' H21B 105.2 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21' C23' H23D 109.5 . . ?
C21' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
O3 Ti1 O4 98.0(4) . . ?
O4' Ti1 O5 99.4(9) . . ?
O3 Ti1 O5 98.1(3) . . ?
O4 Ti1 O5 98.8(4) . . ?
O4' Ti1 O3' 104.0(9) . . ?
O5 Ti1 O3' 95.4(5) . . ?
O4' Ti1 O1 96.9(9) . . ?
O3 Ti1 O1 90.6(3) . . ?
O4 Ti1 O1 94.4(4) . . ?
O5 Ti1 O1 163.0(2) . . ?
O3' Ti1 O1 85.4(5) . . ?
O4' Ti1 O10 173.7(9) . . ?
O3 Ti1 O10 98.5(3) . . ?
O4 Ti1 O10 163.4(3) . . ?
O5 Ti1 O10 77.70(19) . . ?
O3' Ti1 O10 70.9(5) . . ?
O1 Ti1 O10 86.56(18) . . ?
O4' Ti1 O6 109.3(8) . . ?
O3 Ti1 O6 171.8(3) . . ?
O4 Ti1 O6 87.3(3) . . ?
O5 Ti1 O6 87.2(2) . . ?
O3' Ti1 O6 145.7(5) . . ?
O1 Ti1 O6 82.7(2) . . ?
O10 Ti1 O6 76.38(18) . . ?
O7' Ti2 O8' 73.1(7) . . ?
O7' Ti2 O9 97.9(3) . . ?
O8' Ti2 O9 97.7(6) . . ?
O7 Ti2 O9 102.9(6) . . ?
O7' Ti2 O6 105.1(3) . . ?
O8' Ti2 O6 170.9(6) . . ?
O7 Ti2 O6 84.7(6) . . ?
O9 Ti2 O6 91.3(2) . . ?
O7 Ti2 O8 120.1(6) . . ?
O9 Ti2 O8 94.4(2) . . ?
O6 Ti2 O8 152.3(2) . . ?
O7' Ti2 O10 175.2(3) . . ?
O8' Ti2 O10 103.4(6) . . ?
O7 Ti2 O10 163.5(6) . . ?
O9 Ti2 O10 79.12(19) . . ?
O6 Ti2 O10 78.87(19) . . ?
O8 Ti2 O10 75.6(2) . . ?
O7' Ti2 O2 95.8(3) . . ?
O8' Ti2 O2 87.8(6) . . ?
O7 Ti2 O2 89.4(6) . . ?
O9 Ti2 O2 166.2(2) . . ?
O6 Ti2 O2 83.6(2) . . ?
O8 Ti2 O2 84.5(2) . . ?
O10 Ti2 O2 87.30(18) . . ?
C7 O1 Ti1 130.4(5) . . ?
C7 O2 Ti2 128.3(4) . . ?
C15 O5 Ti1 122.0(6) . . ?
C15 O5 Mo1 120.1(5) . . ?
Ti1 O5 Mo1 109.2(2) . . ?
C15 O5 Mo1' 126.4(5) . . ?
Ti1 O5 Mo1' 107.2(2) . . ?
C16 O6 Ti2 126.7(6) . . ?
C16 O6 Ti1 126.9(6) . . ?
Ti2 O6 Ti1 103.0(2) . . ?
C24 O9 Mo1' 117.4(5) . . ?
C24 O9 Ti2 125.2(5) . . ?
Mo1' O9 Ti2 110.7(3) . . ?
C24 O9 Mo1 124.3(5) . . ?
Ti2 O9 Mo1 107.1(2) . . ?
Ti2 O10 Mo2' 137.4(2) . . ?
Ti2 O10 Ti1 100.16(19) . . ?
Mo2' O10 Ti1 108.0(2) . . ?
Ti2 O10 Mo2 103.5(2) . . ?
Ti1 O10 Mo2 140.6(2) . . ?
Ti2 O10 Mo1 104.98(19) . . ?
Ti1 O10 Mo1 98.98(18) . . ?
Mo2 O10 Mo1 104.64(19) . . ?
Ti2 O10 Mo1' 94.2(2) . . ?
Mo2' O10 Mo1' 105.6(2) . . ?
Ti1 O10 Mo1' 108.8(2) . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 C7 120.6(7) . . ?
C6 C1 C7 119.6(7) . . ?
C1 C2 C3 120.7(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.9(8) . . ?
C5 C4 Cl1 119.4(7) . . ?
C3 C4 Cl1 119.7(6) . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 126.1(7) . . ?
O2 C7 C1 117.2(6) . . ?
O1 C7 C1 116.7(6) . . ?
C12' C11 C13 55.0(19) . . ?
C13 C11 C12 124.4(13) . . ?
C12' C11 O4' 113(2) . . ?
C13 C11 O4' 94.8(14) . . ?
C13 C11 O4 113.6(12) . . ?
C12 C11 O4 108.0(12) . . ?
C13 C11 H11A 102.5 . . ?
C12 C11 H11A 102.5 . . ?
O4 C11 H11A 102.5 . . ?
C12' C13 C11 63.2(13) . . ?
C12' C13 H13A 109.5 . . ?
C11 C13 H13A 120.6 . . ?
C12' C13 H13B 109.5 . . ?
C11 C13 H13B 129.1 . . ?
H13A C13 H13B 109.5 . . ?
C12' C13 H13C 109.5 . . ?
C11 C13 H13C 46.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 O5 111.6(11) . . ?
C14 C15 H15A 109.3 . . ?
O5 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
O5 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O6 C16 C17 108.9(10) . . ?
O6 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C24 O9 110.2(9) . . ?
C25 C24 H24A 109.6 . . ?
O9 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
O9 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O3 C8 C10 178(2) . . . . ?
Ti1 O3 C8 C9 53(4) . . . . ?
Ti2 O7 C18 C20 128(2) . . . . ?
Ti2 O7 C18 C19 -114(2) . . . . ?
Ti2 O8 C21 C23 -55(3) . . . . ?
Mo2 O8 C21 C23 137(2) . . . . ?
Ti2 O8 C21 C22 83.2(18) . . . . ?
Mo2 O8 C21 C22 -85.3(17) . . . . ?
Ti1 O3' C8' C10' 111(3) . . . . ?
Mo2' O3' C8' C10' -88(4) . . . . ?
Ti1 O3' C8' C9' -61(3) . . . . ?
Mo2' O3' C8' C9' 100(3) . . . . ?
Ti2 O7' C18' C19' -55(5) . . . . ?
Ti2 O7' C18' C20' -179(2) . . . . ?
Ti2 O8' C21' C23' 88(8) . . . . ?
Ti2 O8' C21' C22' -36(10) . . . . ?
C11 O4' Ti1 O5 -142(4) . . . . ?
C11 O4' Ti1 O3' 120(4) . . . . ?
C11 O4' Ti1 O1 33(4) . . . . ?
C11 O4' Ti1 O6 -52(4) . . . . ?
C8 O3 Ti1 O4 -154(3) . . . . ?
C8 O3 Ti1 O5 106(3) . . . . ?
C8 O3 Ti1 O1 -59(3) . . . . ?
C8 O3 Ti1 O10 27(3) . . . . ?
C11 O4 Ti1 O3 28.1(14) . . . . ?
C11 O4 Ti1 O5 127.7(14) . . . . ?
C11 O4 Ti1 O1 -63.1(14) . . . . ?
C11 O4 Ti1 O10 -155.9(11) . . . . ?
C11 O4 Ti1 O6 -145.6(14) . . . . ?
C18' O7' Ti2 O8' -76(3) . . . . ?
C18' O7' Ti2 O9 -171(3) . . . . ?
C18' O7' Ti2 O6 95(3) . . . . ?
C18' O7' Ti2 O2 10(3) . . . . ?
C21' O8' Ti2 O7' 148(8) . . . . ?
C21' O8' Ti2 O9 -116(8) . . . . ?
C21' O8' Ti2 O10 -36(8) . . . . ?
C21' O8' Ti2 O2 51(8) . . . . ?
C18 O7 Ti2 O9 -84.4(18) . . . . ?
C18 O7 Ti2 O6 -174.5(19) . . . . ?
C18 O7 Ti2 O8 19(2) . . . . ?
C18 O7 Ti2 O10 -179.7(11) . . . . ?
C18 O7 Ti2 O2 101.9(18) . . . . ?
O11 Mo1' O9 C24 -46.1(6) . . . . ?
O13' Mo1' O9 C24 55.4(7) . . . . ?
O12' Mo1' O9 C24 139.7(10) 5_655 . . . ?
O10 Mo1' O9 C24 160.6(6) . . . . ?
O5 Mo1' O9 C24 -133.9(5) . . . . ?
Mo2' Mo1' O9 C24 67.6(6) 5_655 . . . ?
O11 Mo1' O9 Ti2 161.1(3) . . . . ?
O13' Mo1' O9 Ti2 -97.4(6) . . . . ?
O12' Mo1' O9 Ti2 -13.1(11) 5_655 . . . ?
O10 Mo1' O9 Ti2 7.8(2) . . . . ?
O5 Mo1' O9 Ti2 73.3(3) . . . . ?
Mo2' Mo1' O9 Ti2 -85.2(4) 5_655 . . . ?
C6 C1 C2 C3 0.4(13) . . . . ?
C7 C1 C2 C3 -179.0(7) . . . . ?
C1 C2 C3 C4 -0.9(14) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C2 C3 C4 Cl1 -179.3(7) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
Cl1 C4 C5 C6 179.8(7) . . . . ?
C2 C1 C6 C5 0.1(13) . . . . ?
C7 C1 C6 C5 179.5(8) . . . . ?
C4 C5 C6 C1 -0.1(14) . . . . ?
Ti2 O2 C7 O1 -6.2(11) . . . . ?
Ti2 O2 C7 C1 175.9(4) . . . . ?
Ti1 O1 C7 O2 5.9(11) . . . . ?
Ti1 O1 C7 C1 -176.2(4) . . . . ?
C2 C1 C7 O2 -5.3(10) . . . . ?
C6 C1 C7 O2 175.3(7) . . . . ?
C2 C1 C7 O1 176.6(7) . . . . ?
C6 C1 C7 O1 -2.8(10) . . . . ?
C13 C12' C11 O4' 80(2) . . . . ?
Ti1 O4' C11 C12' 136(4) . . . . ?
Ti1 O4' C11 C13 -170(3) . . . . ?
Ti1 O4 C11 C13 -82.6(17) . . . . ?
Ti1 O4 C11 C12 135.1(15) . . . . ?
O4' C11 C13 C12' -114(2) . . . . ?
Ti1 O5 C15 C14 114.4(11) . . . . ?
Mo1 O5 C15 C14 -101.3(12) . . . . ?
Mo1' O5 C15 C14 -92.2(12) . . . . ?
Ti2 O6 C16 C17 111.8(10) . . . . ?
Ti1 O6 C16 C17 -92.6(12) . . . . ?
Mo1' O9 C24 C25 107.6(11) . . . . ?
Ti2 O9 C24 C25 -103.9(11) . . . . ?
Mo1 O9 C24 C25 99.7(11) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.117

