# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_16fj016_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2369904'
loop_
_audit_author_name
_audit_author_address
'Sylviane Chevreux'
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H19 Cl2 O1.75 Sm0.50 Ti0.50'
_chemical_formula_weight         361.30

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'
Sm Sm -0.1638 3.4418 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.5099(15)
_cell_length_b                   44.910(3)
_cell_length_c                   11.2932(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11416.5(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5792
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CMOS
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            120177
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         30.58
_reflns_number_total             8743
_reflns_number_gt                8584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0093P)²+25.6684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_number_reflns         8743
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0350
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.331289(4) 0.435359(2) 0.574889(8) 0.01042(2) Uani 1 1 d . . .
Ti1 Ti 0.277779(14) 0.393442(7) 0.26643(3) 0.01064(6) Uani 1 1 d . . .
Cl2 Cl 0.37326(2) 0.405680(11) 0.37737(4) 0.01649(8) Uani 1 1 d . . .
Cl1 Cl 0.231869(19) 0.419062(11) 0.44527(4) 0.01618(8) Uani 1 1 d . . .
Cl4 Cl 0.35051(2) 0.388157(10) 0.71231(4) 0.01784(9) Uani 1 1 d . . .
Cl3 Cl 0.32597(2) 0.487950(11) 0.46986(5) 0.02221(10) Uani 1 1 d . . .
O2 O 0.43970(5) 0.44108(3) 0.57559(15) 0.0171(2) Uani 1 1 d . . .
O3 O 0.24636(6) 0.44106(3) 0.70394(12) 0.0140(2) Uani 1 1 d . . .
O1 O 0.35853(7) 0.46739(4) 0.74607(13) 0.0240(3) Uani 1 1 d . . .
O4 O 0.5000 0.5000 0.2628(2) 0.0387(6) Uani 1 2 d S . .
C19 C 0.35092(11) 0.45956(5) 0.8701(2) 0.0249(5) Uani 1 1 d . . .
H19A H 0.3858 0.4493 0.8999 0.030 Uiso 1 1 calc R . .
H19B H 0.3165 0.4468 0.8805 0.030 Uiso 1 1 calc R . .
C9 C 0.22127(10) 0.35356(5) 0.3482(2) 0.0249(5) Uani 1 1 d . . .
C15 C 0.21256(9) 0.46895(4) 0.70403(19) 0.0201(4) Uani 1 1 d . . .
H15A H 0.2146 0.4785 0.6272 0.024 Uiso 1 1 calc R . .
H15B H 0.2279 0.4825 0.7634 0.024 Uiso 1 1 calc R . .
C18 C 0.21061(9) 0.41748(4) 0.75819(18) 0.0170(4) Uani 1 1 d . . .
H18A H 0.2335 0.4066 0.8167 0.020 Uiso 1 1 calc R . .
H18B H 0.1964 0.4036 0.6988 0.020 Uiso 1 1 calc R . .
C3 C 0.29946(10) 0.40524(5) 0.06453(19) 0.0214(4) Uani 1 1 d . . .
C5 C 0.27617(10) 0.44269(4) 0.19218(18) 0.0190(4) Uani 1 1 d . . .
C6 C 0.31624(11) 0.34470(5) 0.2869(2) 0.0229(4) Uani 1 1 d . . .
C14 C 0.48151(10) 0.41922(6) 0.6189(3) 0.0376(6) Uani 1 1 d . . .
H14A H 0.4775 0.4007 0.5758 0.045 Uiso 1 1 calc R . .
H14B H 0.4751 0.4154 0.7025 0.045 Uiso 1 1 calc R . .
C10 C 0.28062(11) 0.35076(5) 0.3862(2) 0.0247(4) Uani 1 1 d . . .
C22 C 0.39020(17) 0.49454(7) 0.7498(3) 0.0541(10) Uani 1 1 d . . .
H22A H 0.3859 0.5051 0.6755 0.065 Uiso 1 1 calc R . .
H22B H 0.4321 0.4908 0.7633 0.065 Uiso 1 1 calc R . .
C2 C 0.23732(9) 0.40563(4) 0.0783(2) 0.0209(4) Uani 1 1 d . . .
C1 C 0.22268(9) 0.42868(5) 0.15717(18) 0.0194(4) Uani 1 1 d . . .
C4 C 0.32325(10) 0.42820(5) 0.13376(19) 0.0203(4) Uani 1 1 d . . .
C13 C 0.54205(9) 0.43272(6) 0.5986(2) 0.0289(5) Uani 1 1 d . . .
H13A H 0.5529 0.4463 0.6620 0.035 Uiso 1 1 calc R . .
H13B H 0.5724 0.4175 0.5910 0.035 Uiso 1 1 calc R . .
C8 C 0.22027(10) 0.34983(5) 0.2253(2) 0.0235(4) Uani 1 1 d . . .
C11 C 0.47007(12) 0.46061(7) 0.4935(3) 0.0511(9) Uani 1 1 d . . .
H11A H 0.4700 0.4809 0.5227 0.061 Uiso 1 1 calc R . .
H11B H 0.4509 0.4602 0.4166 0.061 Uiso 1 1 calc R . .
C20 C 0.34229(11) 0.48885(5) 0.9335(2) 0.0288(5) Uani 1 1 d . . .
H20A H 0.3647 0.4893 1.0068 0.035 Uiso 1 1 calc R . .
H20B H 0.3006 0.4921 0.9513 0.035 Uiso 1 1 calc R . .
C16 C 0.14940(9) 0.46000(5) 0.73250(19) 0.0201(4) Uani 1 1 d . . .
H16A H 0.1280 0.4540 0.6619 0.024 Uiso 1 1 calc R . .
H16B H 0.1280 0.4760 0.7712 0.024 Uiso 1 1 calc R . .
C17 C 0.15928(9) 0.43383(4) 0.8160(2) 0.0216(4) Uani 1 1 d . . .
H17A H 0.1697 0.4406 0.8948 0.026 Uiso 1 1 calc R . .
H17B H 0.1242 0.4213 0.8206 0.026 Uiso 1 1 calc R . .
C7 C 0.27913(10) 0.34410(4) 0.1872(2) 0.0215(4) Uani 1 1 d . . .
C12 C 0.53272(11) 0.44893(7) 0.4847(3) 0.0380(6) Uani 1 1 d . . .
H12A H 0.5369 0.4356 0.4177 0.046 Uiso 1 1 calc R . .
H12B H 0.5609 0.4651 0.4764 0.046 Uiso 1 1 calc R . .
C21 C 0.36517(16) 0.51220(6) 0.8478(2) 0.0469(8) Uani 1 1 d . . .
H21A H 0.3332 0.5249 0.8202 0.056 Uiso 1 1 calc R . .
H21B H 0.3954 0.5245 0.8845 0.056 Uiso 1 1 calc R . .
C23 C 0.47959(14) 0.47641(6) 0.1880(3) 0.0386(6) Uani 1 1 d . . .
H23A H 0.4366 0.4753 0.1903 0.046 Uiso 1 1 calc R . .
H23B H 0.4956 0.4575 0.2149 0.046 Uiso 1 1 calc R . .
C24 C 0.50010(12) 0.48274(6) 0.0644(3) 0.0383(6) Uani 1 1 d . . .
H24A H 0.4728 0.4748 0.0060 0.046 Uiso 1 1 calc R . .
H24B H 0.5396 0.4749 0.0501 0.046 Uiso 1 1 calc R . .
H3 H 0.3209(12) 0.3921(6) 0.020(3) 0.030(7) Uiso 1 1 d . . .
H5 H 0.2792(11) 0.4576(5) 0.242(2) 0.017(6) Uiso 1 1 d . . .
H8 H 0.1853(13) 0.3520(6) 0.172(3) 0.036(8) Uiso 1 1 d . . .
H1 H 0.1858(12) 0.4334(6) 0.184(2) 0.021(6) Uiso 1 1 d . . .
H9 H 0.1877(13) 0.3584(6) 0.395(3) 0.035(8) Uiso 1 1 d . . .
H7 H 0.2914(11) 0.3409(6) 0.111(2) 0.026(7) Uiso 1 1 d . . .
H4 H 0.3651(14) 0.4318(6) 0.149(3) 0.036(8) Uiso 1 1 d . . .
H6 H 0.3532(14) 0.3415(7) 0.289(3) 0.041(9) Uiso 1 1 d . . .
H10 H 0.2948(14) 0.3536(7) 0.460(3) 0.043(9) Uiso 1 1 d . . .
H2 H 0.2090(14) 0.3940(7) 0.043(3) 0.047(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.4175(13) . ?
Sm1 O2 2.4538(12) . ?
Sm1 O1 2.4865(15) . ?
Sm1 Cl3 2.6456(5) . ?
Sm1 Cl4 2.6626(5) . ?
Sm1 Cl2 2.7650(5) . ?
Sm1 Cl1 2.7725(5) . ?
Ti1 C10 2.347(2) . ?
Ti1 C1 2.359(2) . ?
Ti1 C6 2.366(2) . ?
Ti1 C5 2.366(2) . ?
Ti1 C2 2.376(2) . ?
Ti1 C9 2.383(2) . ?
Ti1 C7 2.390(2) . ?
Ti1 C3 2.391(2) . ?
Ti1 C8 2.393(2) . ?
Ti1 C4 2.394(2) . ?
Ti1 Cl1 2.5438(6) . ?
Ti1 Cl2 2.5477(6) . ?
O2 C14 1.445(3) . ?
O2 C11 1.448(3) . ?
O3 C18 1.464(2) . ?
O3 C15 1.465(2) . ?
O1 C22 1.413(3) . ?
O1 C19 1.454(3) . ?
O4 C23 1.431(3) 2_665 ?
O4 C23 1.431(3) . ?
C19 C20 1.510(3) . ?
C9 C8 1.398(3) . ?
C9 C10 1.409(3) . ?
C15 C16 1.512(3) . ?
C18 C17 1.517(3) . ?
C3 C4 1.401(3) . ?
C3 C2 1.407(3) . ?
C5 C4 1.408(3) . ?
C5 C1 1.415(3) . ?
C6 C7 1.403(3) . ?
C6 C10 1.404(3) . ?
C14 C13 1.509(3) . ?
C22 C21 1.473(4) . ?
C2 C1 1.405(3) . ?
C13 C12 1.493(3) . ?
C8 C7 1.417(3) . ?
C11 C12 1.508(3) . ?
C20 C21 1.517(4) . ?
C16 C17 1.523(3) . ?
C23 C24 1.497(4) . ?
C24 C24 1.550(5) 2_665 ?

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
O3 Sm1 O2 140.66(5) . . ?
O3 Sm1 O1 70.43(5) . . ?
O2 Sm1 O1 72.04(5) . . ?
O3 Sm1 Cl3 98.04(3) . . ?
O2 Sm1 Cl3 87.30(3) . . ?
O1 Sm1 Cl3 80.98(4) . . ?
O3 Sm1 Cl4 82.04(3) . . ?
O2 Sm1 Cl4 85.40(3) . . ?
O1 Sm1 Cl4 88.13(4) . . ?
Cl3 Sm1 Cl4 168.352(16) . . ?
O3 Sm1 Cl2 143.86(3) . . ?
O2 Sm1 Cl2 73.34(4) . . ?
O1 Sm1 Cl2 145.27(4) . . ?
Cl3 Sm1 Cl2 94.825(17) . . ?
Cl4 Sm1 Cl2 91.771(15) . . ?
O3 Sm1 Cl1 73.02(3) . . ?
O2 Sm1 Cl1 146.31(4) . . ?
O1 Sm1 Cl1 139.67(4) . . ?
Cl3 Sm1 Cl1 87.849(16) . . ?
Cl4 Sm1 Cl1 103.224(15) . . ?
Cl2 Sm1 Cl1 73.894(14) . . ?
C10 Ti1 C1 149.73(8) . . ?
C10 Ti1 C6 34.68(8) . . ?
C1 Ti1 C6 149.82(8) . . ?
C10 Ti1 C5 165.55(8) . . ?
C1 Ti1 C5 34.85(7) . . ?
C6 Ti1 C5 154.90(8) . . ?
C10 Ti1 C2 135.56(8) . . ?
C1 Ti1 C2 34.51(7) . . ?
C6 Ti1 C2 116.18(7) . . ?
C5 Ti1 C2 57.43(7) . . ?
C10 Ti1 C9 34.64(8) . . ?
C1 Ti1 C9 115.23(8) . . ?
C6 Ti1 C9 57.44(8) . . ?
C5 Ti1 C9 146.29(8) . . ?
C2 Ti1 C9 108.37(8) . . ?
C10 Ti1 C7 57.18(8) . . ?
C1 Ti1 C7 115.64(8) . . ?
C6 Ti1 C7 34.31(8) . . ?
C5 Ti1 C7 137.25(7) . . ?
C2 Ti1 C7 83.32(7) . . ?
C9 Ti1 C7 56.98(8) . . ?
C10 Ti1 C3 136.45(8) . . ?
C1 Ti1 C3 57.31(7) . . ?
C6 Ti1 C3 102.93(8) . . ?
C5 Ti1 C3 57.18(7) . . ?
C2 Ti1 C3 34.35(7) . . ?
C9 Ti1 C3 130.16(8) . . ?
C7 Ti1 C3 81.13(7) . . ?
C10 Ti1 C8 57.18(8) . . ?
C1 Ti1 C8 99.38(8) . . ?
C6 Ti1 C8 57.29(8) . . ?
C5 Ti1 C8 133.48(8) . . ?
C2 Ti1 C8 78.91(7) . . ?
C9 Ti1 C8 34.04(8) . . ?
C7 Ti1 C8 34.46(8) . . ?
C3 Ti1 C8 96.12(8) . . ?
C10 Ti1 C4 151.85(8) . . ?
C1 Ti1 C4 57.31(7) . . ?
C6 Ti1 C4 120.55(8) . . ?
C5 Ti1 C4 34.40(7) . . ?
C2 Ti1 C4 56.89(7) . . ?
C9 Ti1 C4 163.95(8) . . ?
C7 Ti1 C4 111.40(8) . . ?
C3 Ti1 C4 34.04(7) . . ?
C8 Ti1 C4 130.06(8) . . ?
C10 Ti1 Cl1 85.59(6) . . ?
C1 Ti1 Cl1 84.16(5) . . ?
C6 Ti1 Cl1 119.31(6) . . ?
C5 Ti1 Cl1 81.51(5) . . ?
C2 Ti1 Cl1 116.75(6) . . ?
C9 Ti1 Cl1 79.36(6) . . ?
C7 Ti1 Cl1 136.21(6) . . ?
C3 Ti1 Cl1 137.71(5) . . ?
C8 Ti1 Cl1 107.73(6) . . ?
C4 Ti1 Cl1 112.07(6) . . ?
C10 Ti1 Cl2 82.53(6) . . ?
C1 Ti1 Cl2 123.78(6) . . ?
C6 Ti1 Cl2 80.95(6) . . ?
C5 Ti1 Cl2 89.17(5) . . ?
C2 Ti1 Cl2 135.52(5) . . ?
C9 Ti1 Cl2 114.95(6) . . ?
C7 Ti1 Cl2 111.92(6) . . ?
C3 Ti1 Cl2 104.42(6) . . ?
C8 Ti1 Cl2 136.74(6) . . ?
C4 Ti1 Cl2 78.83(5) . . ?
Cl1 Ti1 Cl2 81.647(17) . . ?
Ti1 Cl2 Sm1 102.267(17) . . ?
Ti1 Cl1 Sm1 102.161(17) . . ?
C14 O2 C11 108.71(17) . . ?
C14 O2 Sm1 125.28(12) . . ?
C11 O2 Sm1 122.07(14) . . ?
C18 O3 C15 109.42(14) . . ?
C18 O3 Sm1 127.60(11) . . ?
C15 O3 Sm1 120.10(11) . . ?
C22 O1 C19 103.84(18) . . ?
C22 O1 Sm1 130.31(15) . . ?
C19 O1 Sm1 125.44(12) . . ?
C23 O4 C23 107.6(3) 2_665 . ?
O1 C19 C20 105.15(18) . . ?
C8 C9 C10 107.9(2) . . ?
C8 C9 Ti1 73.39(12) . . ?
C10 C9 Ti1 71.28(12) . . ?
O3 C15 C16 105.13(16) . . ?
O3 C18 C17 104.38(15) . . ?
C4 C3 C2 108.01(19) . . ?
C4 C3 Ti1 73.08(12) . . ?
C2 C3 Ti1 72.22(12) . . ?
C4 C5 C1 107.70(18) . . ?
C4 C5 Ti1 73.89(12) . . ?
C1 C5 Ti1 72.32(11) . . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 Ti1 73.80(12) . . ?
C10 C6 Ti1 71.93(12) . . ?
O2 C14 C13 105.29(18) . . ?
C6 C10 C9 108.4(2) . . ?
C6 C10 Ti1 73.39(12) . . ?
C9 C10 Ti1 74.08(12) . . ?
O1 C22 C21 107.1(2) . . ?
C1 C2 C3 108.21(18) . . ?
C1 C2 Ti1 72.10(12) . . ?
C3 C2 Ti1 73.43(12) . . ?
C2 C1 C5 107.77(19) . . ?
C2 C1 Ti1 73.39(12) . . ?
C5 C1 Ti1 72.83(11) . . ?
C3 C4 C5 108.30(19) . . ?
C3 C4 Ti1 72.88(12) . . ?
C5 C4 Ti1 71.71(12) . . ?
C12 C13 C14 101.52(19) . . ?
C9 C8 C7 108.0(2) . . ?
C9 C8 Ti1 72.57(12) . . ?
C7 C8 Ti1 72.64(12) . . ?
O2 C11 C12 105.8(2) . . ?
C19 C20 C21 104.80(19) . . ?
C15 C16 C17 101.51(16) . . ?
C18 C17 C16 102.64(17) . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 Ti1 71.89(12) . . ?
C8 C7 Ti1 72.90(12) . . ?
C13 C12 C11 104.1(2) . . ?
C22 C21 C20 103.7(2) . . ?
O4 C23 C24 108.1(2) . . ?
C23 C24 C24 100.91(15) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.071
