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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ffff
_database_code_depnum_ccdc_archive 'CCDC 1945274'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H56 Cl2 O2 S Ti'
_chemical_formula_weight         959.91

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'
S S 0.1246 0.1234 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.142(3)
_cell_length_b                   14.635(5)
_cell_length_c                   17.205(5)
_cell_angle_alpha                86.535(6)
_cell_angle_beta                 89.821(6)
_cell_angle_gamma                77.971(6)
_cell_volume                     2493.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    2653
_cell_measurement_theta_min      2.361
_cell_measurement_theta_max      24.402

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13147
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.09
_reflns_number_total             9521
_reflns_number_gt                5671
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'

_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)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9521
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2407
_refine_ls_wR_factor_gt          0.1919
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.66546(8) 0.69489(5) 0.37690(5) 0.0269(2) Uani 1 1 d . . .
S1 S 0.49049(11) 0.59654(8) 0.35151(8) 0.0319(3) Uani 1 1 d . . .
Cl1 Cl 0.80569(13) 0.78494(8) 0.41483(8) 0.0431(4) Uani 1 1 d . . .
Cl2 Cl 0.55320(15) 0.70496(9) 0.49303(8) 0.0489(4) Uani 1 1 d . . .
O2 O 0.7800(3) 0.5864(2) 0.36010(18) 0.0286(7) Uani 1 1 d . . .
C1 C 0.8087(4) 0.4927(3) 0.3494(3) 0.0257(10) Uani 1 1 d . . .
C12 C 0.3755(4) 0.8385(3) 0.1182(3) 0.0281(10) Uani 1 1 d . . .
H12 H 0.3424 0.8944 0.0871 0.034 Uiso 1 1 calc R . .
C13 C 0.4534(4) 0.8447(3) 0.1848(3) 0.0249(10) Uani 1 1 d . . .
C5 C 0.9502(5) 0.3518(3) 0.3099(3) 0.0312(11) Uani 1 1 d . . .
H2 H 1.0321 0.3207 0.2879 0.037 Uiso 1 1 calc R . .
C11 C 0.3438(4) 0.7559(3) 0.0949(3) 0.0282(10) Uani 1 1 d . . .
C23 C 0.4841(4) 0.9388(3) 0.2077(3) 0.0269(10) Uani 1 1 d . . .
C49 C 0.4426(5) 0.9605(3) 0.2931(3) 0.0294(11) Uani 1 1 d . . .
C43 C 0.6368(5) 0.9320(3) 0.1929(3) 0.0312(11) Uani 1 1 d . . .
C6 C 0.9286(4) 0.4486(3) 0.3157(3) 0.0243(10) Uani 1 1 d . . .
C10 C 0.3944(4) 0.6733(3) 0.1406(3) 0.0310(11) Uani 1 1 d . . .
H10 H 0.3719 0.6164 0.1272 0.037 Uiso 1 1 calc R . .
C44 C 0.7289(5) 0.9270(3) 0.2535(3) 0.0376(12) Uani 1 1 d . . .
H44 H 0.6979 0.9315 0.3056 0.045 Uiso 1 1 calc R . .
C9 C 0.4768(4) 0.6731(3) 0.2052(3) 0.0281(10) Uani 1 1 d . . .
O1 O 0.5926(3) 0.7573(2) 0.28872(18) 0.0289(7) Uani 1 1 d . . .
C2 C 0.7098(4) 0.4418(3) 0.3706(3) 0.0270(10) Uani 1 1 d . . .
C7 C 0.5769(5) 0.4879(3) 0.4034(3) 0.0328(11) Uani 1 1 d . . .
H7A H 0.5918 0.5013 0.4580 0.039 Uiso 1 1 calc R . .
H7B H 0.5164 0.4428 0.4043 0.039 Uiso 1 1 calc R . .
C14 C 0.5068(4) 0.7578(3) 0.2257(3) 0.0272(10) Uani 1 1 d . . .
C26 C 0.8711(5) 0.6406(3) 0.1894(3) 0.0327(11) Uani 1 1 d . . .
H26 H 0.8795 0.6833 0.2276 0.039 Uiso 1 1 calc R . .
C25 C 0.9387(4) 0.5477(3) 0.1991(3) 0.0270(10) Uani 1 1 d . . .
C3 C 0.7353(4) 0.3452(3) 0.3632(3) 0.0273(10) Uani 1 1 d . . .
H4 H 0.6683 0.3109 0.3779 0.033 Uiso 1 1 calc R . .
C54 C 0.4677(5) 1.0427(3) 0.3217(3) 0.0406(13) Uani 1 1 d . . .
H54 H 0.5158 1.0800 0.2902 0.049 Uiso 1 1 calc R . .
C48 C 0.6842(5) 0.9245(3) 0.1169(3) 0.0386(12) Uani 1 1 d . . .
H48 H 0.6232 0.9255 0.0750 0.046 Uiso 1 1 calc R . .
C50 C 0.3705(5) 0.9100(3) 0.3394(3) 0.0376(12) Uani 1 1 d . . .
H50 H 0.3508 0.8540 0.3217 0.045 Uiso 1 1 calc R . .
C8 C 0.5317(5) 0.5809(3) 0.2502(3) 0.0305(11) Uani 1 1 d . . .
H8A H 0.6306 0.5629 0.2440 0.037 Uiso 1 1 calc R . .
H8B H 0.4905 0.5310 0.2306 0.037 Uiso 1 1 calc R . .
C27 C 0.7897(5) 0.6713(4) 0.1226(3) 0.0432(13) Uani 1 1 d . . .
H27 H 0.7444 0.7350 0.1158 0.052 Uiso 1 1 calc R . .
C15 C 0.2561(5) 0.7520(3) 0.0223(3) 0.0318(11) Uani 1 1 d . . .
C47 C 0.8198(5) 0.9157(4) 0.1029(4) 0.0464(14) Uani 1 1 d . . .
H47 H 0.8509 0.9120 0.0508 0.056 Uiso 1 1 calc R . .
C56 C 0.2516(5) 1.0327(3) 0.1643(3) 0.0356(12) Uani 1 1 d . . .
H56 H 0.2131 0.9878 0.1934 0.043 Uiso 1 1 calc R . .
C37 C 1.0632(4) 0.5809(3) 0.3233(3) 0.0274(10) Uani 1 1 d . . .
C24 C 1.0232(4) 0.5069(3) 0.2735(3) 0.0263(10) Uani 1 1 d . . .
C31 C 1.1610(4) 0.4460(3) 0.2522(3) 0.0277(10) Uani 1 1 d . . .
C4 C 0.8576(5) 0.2987(3) 0.3347(3) 0.0299(11) Uani 1 1 d . . .
C36 C 1.2397(5) 0.3880(3) 0.3092(3) 0.0395(12) Uani 1 1 d . . .
H36 H 1.2050 0.3831 0.3603 0.047 Uiso 1 1 calc R . .
C29 C 0.8404(6) 0.5167(4) 0.0776(3) 0.0494(15) Uani 1 1 d . . .
H29 H 0.8306 0.4740 0.0396 0.059 Uiso 1 1 calc R . .
C32 C 1.2208(5) 0.4543(3) 0.1795(3) 0.0364(12) Uani 1 1 d . . .
H32 H 1.1718 0.4951 0.1396 0.044 Uiso 1 1 calc R . .
C45 C 0.8648(5) 0.9155(4) 0.2386(4) 0.0485(15) Uani 1 1 d . . .
H45 H 0.9267 0.9099 0.2808 0.058 Uiso 1 1 calc R . .
C51 C 0.3253(6) 0.9391(4) 0.4120(3) 0.0469(14) Uani 1 1 d . . .
H51 H 0.2750 0.9027 0.4428 0.056 Uiso 1 1 calc R . .
C30 C 0.9184(5) 0.4865(3) 0.1428(3) 0.0393(12) Uani 1 1 d . . .
H30 H 0.9601 0.4221 0.1500 0.047 Uiso 1 1 calc R . .
C60 C 0.4453(5) 1.0900(3) 0.1190(3) 0.0373(12) Uani 1 1 d . . .
H60 H 0.5401 1.0850 0.1165 0.045 Uiso 1 1 calc R . .
C38 C 1.0656(5) 0.5711(4) 0.4043(3) 0.0373(12) Uani 1 1 d . . .
H38 H 1.0350 0.5200 0.4296 0.045 Uiso 1 1 calc R . .
C52 C 0.3514(6) 1.0185(4) 0.4402(3) 0.0498(15) Uani 1 1 d . . .
H52 H 0.3205 1.0374 0.4901 0.060 Uiso 1 1 calc R . .
C55 C 0.3932(5) 1.0224(3) 0.1599(3) 0.0284(10) Uani 1 1 d . . .
C19 C 0.8866(5) 0.1926(3) 0.3250(3) 0.0391(13) Uani 1 1 d . . .
C34 C 1.4236(5) 0.3455(4) 0.2201(4) 0.0501(15) Uani 1 1 d . . .
H34 H 1.5111 0.3110 0.2092 0.060 Uiso 1 1 calc R . .
C42 C 1.1134(5) 0.6555(3) 0.2880(3) 0.0360(12) Uani 1 1 d . . .
H42 H 1.1168 0.6629 0.2328 0.043 Uiso 1 1 calc R . .
C41 C 1.1576(5) 0.7179(4) 0.3328(4) 0.0486(15) Uani 1 1 d . . .
H41 H 1.1893 0.7689 0.3080 0.058 Uiso 1 1 calc R . .
C33 C 1.3496(5) 0.4050(4) 0.1635(3) 0.0440(14) Uani 1 1 d . . .
H33 H 1.3868 0.4123 0.1134 0.053 Uiso 1 1 calc R . .
C53 C 0.4249(6) 1.0715(4) 0.3939(3) 0.0470(14) Uani 1 1 d . . .
H53 H 0.4452 1.1270 0.4122 0.056 Uiso 1 1 calc R . .
C16 C 0.2036(6) 0.8495(4) -0.0180(3) 0.0439(13) Uani 1 1 d . . .
H16A H 0.2798 0.8792 -0.0305 0.066 Uiso 1 1 calc R . .
H16B H 0.1422 0.8881 0.0169 0.066 Uiso 1 1 calc R . .
H16C H 0.1555 0.8432 -0.0660 0.066 Uiso 1 1 calc R . .
C35 C 1.3676(5) 0.3371(4) 0.2934(3) 0.0409(13) Uani 1 1 d . . .
H35 H 1.4172 0.2961 0.3329 0.049 Uiso 1 1 calc R . .
C17 C 0.3387(6) 0.6885(4) -0.0363(3) 0.0499(15) Uani 1 1 d . . .
H17A H 0.2808 0.6824 -0.0804 0.075 Uiso 1 1 calc R . .
H17B H 0.3740 0.6266 -0.0108 0.075 Uiso 1 1 calc R . .
H17C H 0.4138 0.7161 -0.0551 0.075 Uiso 1 1 calc R . .
C18 C 0.1321(5) 0.7104(4) 0.0475(3) 0.0398(12) Uani 1 1 d . . .
H18A H 0.0763 0.7074 0.0017 0.060 Uiso 1 1 calc R . .
H18B H 0.0787 0.7502 0.0850 0.060 Uiso 1 1 calc R . .
H18C H 0.1631 0.6472 0.0718 0.060 Uiso 1 1 calc R . .
C46 C 0.9127(6) 0.9120(4) 0.1632(4) 0.0530(16) Uani 1 1 d . . .
H46 H 1.0059 0.9072 0.1528 0.064 Uiso 1 1 calc R . .
C58 C 0.2243(6) 1.1774(4) 0.0831(4) 0.0538(16) Uani 1 1 d . . .
H58 H 0.1674 1.2297 0.0566 0.065 Uiso 1 1 calc R . .
C39 C 1.1111(5) 0.6337(4) 0.4488(4) 0.0510(15) Uani 1 1 d . . .
H39 H 1.1110 0.6256 0.5040 0.061 Uiso 1 1 calc R . .
C28 C 0.7754(6) 0.6107(4) 0.0674(4) 0.0492(15) Uani 1 1 d . . .
H28 H 0.7214 0.6324 0.0224 0.059 Uiso 1 1 calc R . .
C57 C 0.1708(6) 1.1087(4) 0.1259(3) 0.0507(16) Uani 1 1 d . . .
H57 H 0.0757 1.1152 0.1282 0.061 Uiso 1 1 calc R . .
C59 C 0.3586(6) 1.1660(4) 0.0813(4) 0.0539(16) Uani 1 1 d . . .
H59 H 0.3966 1.2118 0.0530 0.065 Uiso 1 1 calc R . .
C20 C 0.8446(9) 0.1788(4) 0.2415(4) 0.080(2) Uani 1 1 d . . .
H20A H 0.8902 0.2153 0.2046 0.120 Uiso 1 1 calc R . .
H20B H 0.7468 0.2001 0.2355 0.120 Uiso 1 1 calc R . .
H20C H 0.8702 0.1124 0.2312 0.120 Uiso 1 1 calc R . .
C21 C 0.8085(9) 0.1436(4) 0.3815(5) 0.094(3) Uani 1 1 d . . .
H21A H 0.8287 0.0764 0.3735 0.142 Uiso 1 1 calc R . .
H21B H 0.7119 0.1687 0.3734 0.142 Uiso 1 1 calc R . .
H21C H 0.8338 0.1536 0.4348 0.142 Uiso 1 1 calc R . .
C22 C 1.0343(7) 0.1482(4) 0.3352(5) 0.089(3) Uani 1 1 d . . .
H22A H 1.0634 0.1558 0.3882 0.134 Uiso 1 1 calc R . .
H22B H 1.0870 0.1786 0.2977 0.134 Uiso 1 1 calc R . .
H22C H 1.0485 0.0814 0.3261 0.134 Uiso 1 1 calc R . .
C40 C 1.1569(5) 0.7083(4) 0.4130(4) 0.0526(16) Uani 1 1 d . . .
H40 H 1.1874 0.7522 0.4432 0.063 Uiso 1 1 calc R . .


_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
Ti1 O2 1.800(3) . ?
Ti1 O1 1.800(3) . ?
Ti1 Cl1 2.2531(16) . ?
Ti1 Cl2 2.2937(16) . ?
Ti1 S1 2.5607(16) . ?
S1 C8 1.808(5) . ?
S1 C7 1.829(5) . ?
O2 C1 1.365(5) . ?
C1 C6 1.395(6) . ?
C1 C2 1.403(6) . ?
C12 C11 1.395(6) . ?
C12 C13 1.413(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(6) . ?
C13 C23 1.546(6) . ?
C5 C4 1.389(6) . ?
C5 C6 1.398(6) . ?
C5 H2 0.9500 . ?
C11 C10 1.404(6) . ?
C11 C15 1.546(7) . ?
C23 C43 1.552(6) . ?
C23 C49 1.560(6) . ?
C23 C55 1.561(6) . ?
C49 C50 1.366(7) . ?
C49 C54 1.398(7) . ?
C43 C44 1.390(7) . ?
C43 C48 1.394(7) . ?
C6 C24 1.560(6) . ?
C10 C9 1.392(6) . ?
C10 H10 0.9500 . ?
C44 C45 1.379(7) . ?
C44 H44 0.9500 . ?
C9 C14 1.401(6) . ?
C9 C8 1.514(6) . ?
O1 C14 1.391(5) . ?
C2 C3 1.398(6) . ?
C2 C7 1.501(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 C25 1.390(6) . ?
C26 C27 1.412(7) . ?
C26 H26 0.9500 . ?
C25 C30 1.403(7) . ?
C25 C24 1.559(6) . ?
C3 C4 1.387(6) . ?
C3 H4 0.9500 . ?
C54 C53 1.376(7) . ?
C54 H54 0.9500 . ?
C48 C47 1.376(7) . ?
C48 H48 0.9500 . ?
C50 C51 1.390(7) . ?
C50 H50 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C28 1.365(8) . ?
C27 H27 0.9500 . ?
C15 C17 1.538(7) . ?
C15 C16 1.538(6) . ?
C15 C18 1.557(7) . ?
C47 C46 1.394(8) . ?
C47 H47 0.9500 . ?
C56 C57 1.371(7) . ?
C56 C55 1.415(6) . ?
C56 H56 0.9500 . ?
C37 C38 1.393(7) . ?
C37 C42 1.403(6) . ?
C37 C24 1.539(6) . ?
C24 C31 1.549(6) . ?
C31 C36 1.394(6) . ?
C31 C32 1.398(7) . ?
C4 C19 1.539(6) . ?
C36 C35 1.390(7) . ?
C36 H36 0.9500 . ?
C29 C30 1.372(7) . ?
C29 C28 1.397(7) . ?
C29 H29 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C45 C46 1.384(8) . ?
C45 H45 0.9500 . ?
C51 C52 1.361(8) . ?
C51 H51 0.9500 . ?
C30 H30 0.9500 . ?
C60 C55 1.373(6) . ?
C60 C59 1.393(7) . ?
C60 H60 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C52 C53 1.398(8) . ?
C52 H52 0.9500 . ?
C19 C21 1.494(8) . ?
C19 C22 1.510(8) . ?
C19 C20 1.536(8) . ?
C34 C33 1.377(8) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C42 C41 1.375(7) . ?
C42 H42 0.9500 . ?
C41 C40 1.377(9) . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C53 H53 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 H35 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C46 H46 0.9500 . ?
C58 C59 1.338(8) . ?
C58 C57 1.408(8) . ?
C58 H58 0.9500 . ?
C39 C40 1.385(9) . ?
C39 H39 0.9500 . ?
C28 H28 0.9500 . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
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 . ?
C40 H40 0.9500 . ?

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
O2 Ti1 O1 113.27(15) . . ?
O2 Ti1 Cl1 102.31(11) . . ?
O1 Ti1 Cl1 102.29(11) . . ?
O2 Ti1 Cl2 117.53(11) . . ?
O1 Ti1 Cl2 122.14(11) . . ?
Cl1 Ti1 Cl2 92.43(6) . . ?
O2 Ti1 S1 81.82(11) . . ?
O1 Ti1 S1 81.75(11) . . ?
Cl1 Ti1 S1 172.27(6) . . ?
Cl2 Ti1 S1 79.85(6) . . ?
C8 S1 C7 105.0(2) . . ?
C8 S1 Ti1 95.89(16) . . ?
C7 S1 Ti1 97.68(17) . . ?
C1 O2 Ti1 152.6(3) . . ?
O2 C1 C6 122.1(4) . . ?
O2 C1 C2 117.5(4) . . ?
C6 C1 C2 120.4(4) . . ?
C11 C12 C13 124.5(4) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C12 C13 C14 114.7(4) . . ?
C12 C13 C23 121.9(4) . . ?
C14 C13 C23 123.3(4) . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 H2 118.4 . . ?
C6 C5 H2 118.4 . . ?
C12 C11 C10 117.5(4) . . ?
C12 C11 C15 123.1(4) . . ?
C10 C11 C15 119.4(4) . . ?
C13 C23 C43 106.0(3) . . ?
C13 C23 C49 112.3(4) . . ?
C43 C23 C49 113.2(4) . . ?
C13 C23 C55 110.6(4) . . ?
C43 C23 C55 112.9(4) . . ?
C49 C23 C55 102.0(3) . . ?
C50 C49 C54 117.1(5) . . ?
C50 C49 C23 124.4(4) . . ?
C54 C49 C23 118.1(4) . . ?
C44 C43 C48 118.9(5) . . ?
C44 C43 C23 122.0(4) . . ?
C48 C43 C23 118.9(4) . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 C24 120.9(4) . . ?
C5 C6 C24 120.8(4) . . ?
C9 C10 C11 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 C8 118.5(4) . . ?
C14 C9 C8 122.5(4) . . ?
C14 O1 Ti1 145.9(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 118.2(4) . . ?
C1 C2 C7 121.8(4) . . ?
C2 C7 S1 115.9(3) . . ?
C2 C7 H7A 108.3 . . ?
S1 C7 H7A 108.3 . . ?
C2 C7 H7B 108.3 . . ?
S1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
O1 C14 C9 119.0(4) . . ?
O1 C14 C13 118.2(4) . . ?
C9 C14 C13 122.9(4) . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C25 C30 117.9(4) . . ?
C26 C25 C24 123.0(4) . . ?
C30 C25 C24 118.8(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C53 C54 C49 122.2(5) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
C47 C48 C43 119.8(5) . . ?
C47 C48 H48 120.1 . . ?
C43 C48 H48 120.1 . . ?
C49 C50 C51 121.1(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C9 C8 S1 107.5(3) . . ?
C9 C8 H8A 110.2 . . ?
S1 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
S1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C17 C15 C16 108.9(4) . . ?
C17 C15 C11 109.8(4) . . ?
C16 C15 C11 112.2(4) . . ?
C17 C15 C18 108.7(4) . . ?
C16 C15 C18 108.0(4) . . ?
C11 C15 C18 109.1(4) . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C57 C56 C55 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C38 C37 C42 117.5(5) . . ?
C38 C37 C24 121.7(4) . . ?
C42 C37 C24 120.4(4) . . ?
C37 C24 C31 103.1(3) . . ?
C37 C24 C25 114.5(4) . . ?
C31 C24 C25 111.2(4) . . ?
C37 C24 C6 114.1(4) . . ?
C31 C24 C6 112.7(3) . . ?
C25 C24 C6 101.6(3) . . ?
C36 C31 C32 116.3(4) . . ?
C36 C31 C24 120.2(4) . . ?
C32 C31 C24 123.0(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C19 121.4(4) . . ?
C5 C4 C19 120.5(4) . . ?
C35 C36 C31 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C33 C32 C31 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C52 C51 C50 121.7(5) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C29 C30 C25 122.1(5) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C55 C60 C59 119.7(5) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C39 C38 C37 121.7(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C51 C52 C53 118.3(5) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C60 C55 C56 118.9(4) . . ?
C60 C55 C23 122.3(4) . . ?
C56 C55 C23 118.5(4) . . ?
C21 C19 C22 108.3(6) . . ?
C21 C19 C20 109.5(6) . . ?
C22 C19 C20 108.0(6) . . ?
C21 C19 C4 111.6(4) . . ?
C22 C19 C4 112.4(5) . . ?
C20 C19 C4 106.9(4) . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C41 C42 C37 120.3(5) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 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 . . ?
C45 C46 C47 117.8(5) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C59 C58 C57 117.3(5) . . ?
C59 C58 H58 121.4 . . ?
C57 C58 H58 121.4 . . ?
C38 C39 C40 120.0(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C56 C57 C58 122.0(5) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C58 C59 C60 123.0(6) . . ?
C58 C59 H59 118.5 . . ?
C60 C59 H59 118.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_s_sq
_database_code_depnum_ccdc_archive 'CCDC 1945276'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Cl2 O3 S Zr, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H60 Cl6 O3 S Zr'
_chemical_formula_weight         996.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   14.4804(4)
_cell_length_b                   25.1371(7)
_cell_length_c                   29.5376(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10751.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5851
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.643
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4111
_reflns_number_total             5415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+74.6340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C17, C18
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17, C19
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17, C20
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17, C4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.71272(5) 0.25843(3) 0.5000 0.0267(2) Uani 1 2 d S T P . .
Cl1 Cl 0.57679(14) 0.20112(8) 0.5000 0.0421(5) Uani 1 2 d S T P . .
Cl2 Cl 0.62125(13) 0.33954(8) 0.5000 0.0392(5) Uani 1 2 d S T P . .
Cl3 Cl 0.5459(3) 0.0764(3) 0.3848(2) 0.257(3) Uani 1 1 d . . . . .
Cl4 Cl 0.6850(7) 0.0362(2) 0.4400(3) 0.358(6) Uani 1 1 d . . . . .
S1 S 0.81834(13) 0.16718(7) 0.5000 0.0305(4) Uani 1 2 d S T P . .
O1 O 0.7382(2) 0.24770(13) 0.56528(12) 0.0306(8) Uani 1 1 d . . . . .
O2 O 0.8332(3) 0.3129(2) 0.5000 0.0330(11) Uani 1 2 d S T P . .
C1 C 0.7642(3) 0.2130(2) 0.59839(17) 0.0293(11) Uani 1 1 d . . . . .
C2 C 0.7171(4) 0.2116(2) 0.64024(17) 0.0329(12) Uani 1 1 d . . . . .
C3 C 0.7427(4) 0.1718(2) 0.67050(18) 0.0379(13) Uani 1 1 d . . . . .
H3 H 0.7109 0.1698 0.6986 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8124(4) 0.1344(2) 0.6621(2) 0.0426(12) Uani 1 1 d . U . . .
C5 C 0.8595(4) 0.1389(2) 0.62196(17) 0.0325(12) Uani 1 1 d . . . . .
H5 H 0.9080 0.1147 0.6155 0.039 Uiso 1 1 calc R . . . .
C6 C 0.8378(3) 0.1785(2) 0.59022(17) 0.0295(11) Uani 1 1 d . . . . .
C8 C 0.6452(4) 0.2539(2) 0.65215(18) 0.0405(13) Uani 1 1 d . . . . .
C11 C 0.6890(5) 0.3086(2) 0.6478(2) 0.0465(15) Uani 1 1 d . . . . .
C12 C 0.7781(5) 0.3163(3) 0.6646(2) 0.0565(18) Uani 1 1 d . . . . .
H12 H 0.8108 0.2871 0.6773 0.068 Uiso 1 1 calc R . . . .
C13 C 0.8196(7) 0.3664(3) 0.6630(3) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.8800 0.3713 0.6748 0.096 Uiso 1 1 calc R . . . .
C14 C 0.7735(10) 0.4085(3) 0.6443(3) 0.097(4) Uani 1 1 d . . . . .
H14 H 0.8020 0.4425 0.6432 0.116 Uiso 1 1 calc R . . . .
C15 C 0.6883(9) 0.4020(3) 0.6277(3) 0.087(3) Uani 1 1 d . . . . .
H15 H 0.6567 0.4314 0.6147 0.104 Uiso 1 1 calc R . . . .
C16 C 0.6452(6) 0.3520(3) 0.6292(2) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.5847 0.3480 0.6173 0.080 Uiso 1 1 calc R . . . .
C9 C 0.5586(4) 0.2463(3) 0.6219(2) 0.0531(17) Uani 1 1 d . . . . .
H9A H 0.5095 0.2704 0.6320 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.5372 0.2094 0.6241 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.5744 0.2544 0.5903 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.6113(5) 0.2487(3) 0.7019(2) 0.0573(18) Uani 1 1 d . . . . .
H10A H 0.6644 0.2502 0.7224 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.5794 0.2146 0.7057 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.5687 0.2778 0.7088 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.8328(6) 0.0905(3) 0.6971(3) 0.0703(11) Uani 1 1 d . U . . .
C18 C 0.9061(6) 0.0516(3) 0.6814(3) 0.0799(17) Uani 1 1 d . U . . .
H18A H 0.9658 0.0699 0.6794 0.120 Uiso 1 1 calc GR . . . .
H18B H 0.8893 0.0376 0.6515 0.120 Uiso 1 1 calc GR . . . .
H18C H 0.9107 0.0222 0.7030 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.8606(6) 0.1145(3) 0.7407(3) 0.0828(17) Uani 1 1 d . U . . .
H19A H 0.9171 0.1353 0.7364 0.124 Uiso 1 1 calc GR . . . .
H19B H 0.8718 0.0863 0.7629 0.124 Uiso 1 1 calc GR . . . .
H19C H 0.8112 0.1378 0.7516 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.7426(7) 0.0587(4) 0.7065(3) 0.0897(18) Uani 1 1 d . U . . .
H20A H 0.7542 0.0320 0.7299 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.7225 0.0411 0.6786 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.6942 0.0832 0.7168 0.135 Uiso 1 1 calc GR . . . .
C7 C 0.8924(4) 0.1836(2) 0.45230(16) 0.0332(11) Uani 1 1 d . . . . .
H7A H 0.9157 0.2205 0.4554 0.040 Uiso 1 1 calc R . . . .
H7B H 0.9460 0.1592 0.4514 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8560(4) 0.3448(2) 0.4598(2) 0.0469(15) Uani 1 1 d . . . . .
H21A H 0.8044 0.3444 0.4378 0.056 Uiso 1 1 calc R . . . .
H21B H 0.9122 0.3310 0.4447 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8717(9) 0.3993(3) 0.4773(3) 0.109(4) Uani 1 1 d . . . . .
H22A H 0.9316 0.4128 0.4661 0.131 Uiso 1 1 calc R . . . .
H22B H 0.8224 0.4233 0.4661 0.131 Uiso 1 1 calc R . . . .
C23 C 0.6376(8) 0.0892(5) 0.4204(5) 0.125(4) Uani 1 1 d . . . . .
H23A H 0.6846 0.1100 0.4038 0.150 Uiso 1 1 calc R . . . .
H23B H 0.6157 0.1111 0.4461 0.150 Uiso 1 1 calc R . . . .


_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
Zr1 Cl1 2.439(2) . ?
Zr1 Cl2 2.4313(19) . ?
Zr1 S1 2.7569(19) . ?
Zr1 O1 1.982(3) . ?
Zr1 O1 1.982(3) 10_556 ?
Zr1 O2 2.218(5) . ?
Cl3 C23 1.726(13) . ?
Cl4 C23 1.605(14) . ?
S1 C7 1.818(5) 10_556 ?
S1 C7 1.818(5) . ?
O1 C1 1.364(6) . ?
O2 C21 1.471(6) . ?
O2 C21 1.471(6) 10_556 ?
C1 C2 1.412(7) . ?
C1 C6 1.394(7) . ?
C2 C3 1.392(7) . ?
C2 C8 1.529(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 C5 1.372(8) . ?
C4 C17 1.542(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(7) . ?
C6 C7 1.489(7) 10_556 ?
C8 C11 1.519(9) . ?
C8 C9 1.553(9) . ?
C8 C10 1.554(8) . ?
C11 C12 1.395(9) . ?
C11 C16 1.376(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.338(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(12) . ?
C16 H16 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 C18 1.516(11) . ?
C17 C19 1.476(11) . ?
C17 C20 1.556(12) . ?
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 . ?
C7 C6 1.489(7) 10_556 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.482(10) . ?
C22 C22 1.340(18) 10_556 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
Cl1 Zr1 S1 87.49(7) . . ?
Cl2 Zr1 Cl1 93.19(7) . . ?
Cl2 Zr1 S1 179.32(7) . . ?
O1 Zr1 Cl1 94.01(11) 10_556 . ?
O1 Zr1 Cl1 94.01(11) . . ?
O1 Zr1 Cl2 102.45(10) . . ?
O1 Zr1 Cl2 102.45(10) 10_556 . ?
O1 Zr1 S1 77.49(10) . . ?
O1 Zr1 S1 77.49(10) 10_556 . ?
O1 Zr1 O1 153.3(2) 10_556 . ?
O1 Zr1 O2 86.42(11) 10_556 . ?
O1 Zr1 O2 86.42(11) . . ?
O2 Zr1 Cl1 178.07(14) . . ?
O2 Zr1 Cl2 84.88(14) . . ?
O2 Zr1 S1 94.44(14) . . ?
C7 S1 Zr1 97.92(19) . . ?
C7 S1 Zr1 97.92(19) 10_556 . ?
C7 S1 C7 101.6(3) 10_556 . ?
C1 O1 Zr1 146.7(3) . . ?
C21 O2 Zr1 120.8(3) 10_556 . ?
C21 O2 Zr1 120.8(3) . . ?
C21 O2 C21 107.8(6) 10_556 . ?
O1 C1 C2 120.7(4) . . ?
O1 C1 C6 119.0(4) . . ?
C6 C1 C2 120.4(5) . . ?
C1 C2 C8 120.9(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C8 122.2(5) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.0(5) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C17 119.9(6) . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C17 122.9(6) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(5) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 C7 119.8(5) . 10_556 ?
C5 C6 C7 120.4(5) . 10_556 ?
C2 C8 C9 109.4(5) . . ?
C2 C8 C10 111.9(5) . . ?
C11 C8 C2 109.0(5) . . ?
C11 C8 C9 113.5(5) . . ?
C11 C8 C10 106.8(5) . . ?
C9 C8 C10 106.2(5) . . ?
C12 C11 C8 118.8(6) . . ?
C16 C11 C8 123.9(7) . . ?
C16 C11 C12 117.3(7) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(9) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(9) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.2(9) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C17 C20 109.0(7) . . ?
C18 C17 C4 112.9(7) . . ?
C18 C17 C20 108.2(7) . . ?
C19 C17 C4 110.2(6) . . ?
C19 C17 C18 109.9(7) . . ?
C19 C17 C20 106.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C7 H7A 109.9 . . ?
S1 C7 H7B 109.9 . . ?
C6 C7 S1 108.7(4) 10_556 . ?
C6 C7 H7A 109.9 10_556 . ?
C6 C7 H7B 109.9 10_556 . ?
H7A C7 H7B 108.3 . . ?
O2 C21 H21A 110.8 . . ?
O2 C21 H21B 110.8 . . ?
O2 C21 C22 104.8(6) . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C22 C22 C21 110.5(4) 10_556 . ?
C22 C22 H22A 109.6 10_556 . ?
C22 C22 H22B 109.6 10_556 . ?
H22A C22 H22B 108.1 . . ?
Cl3 C23 H23A 108.9 . . ?
Cl3 C23 H23B 108.9 . . ?
Cl4 C23 Cl3 113.3(7) . . ?
Cl4 C23 H23A 108.9 . . ?
Cl4 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_stt_sq
_database_code_depnum_ccdc_archive 'CCDC 1945275'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Cl3 O2 S Ti, C6 H16 N, C H2 Cl2'
_chemical_formula_sum            'C37 H62 Cl5 N O2 S Ti'
_chemical_formula_weight         810.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.5858(11)
_cell_length_b                   18.7525(11)
_cell_length_c                   17.3122(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.126(3)
_cell_angle_gamma                90
_cell_volume                     4835.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72041
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6843
_reflns_number_total             8565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+14.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C35(H35A,H35B), C33(H33A,H33B), C31(H31A,H31B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C3(H3), C12(H12)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C25(H25A,H25B,
 H25C), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C22(H22A,
 H22B,H22C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.92632(4) 0.93769(3) 0.21689(3) 0.01974(14) Uani 1 1 d . . . . .
S1 S 0.88783(5) 0.82012(4) 0.13615(5) 0.02166(18) Uani 1 1 d . . . . .
Cl1 Cl 0.97231(6) 0.97123(4) 0.09889(5) 0.02910(19) Uani 1 1 d . . . . .
Cl2 Cl 0.96060(6) 1.04548(4) 0.28273(5) 0.02958(19) Uani 1 1 d . . . . .
Cl3 Cl 0.77950(6) 0.97219(5) 0.13785(5) 0.0329(2) Uani 1 1 d . . . . .
O2 O 0.87670(14) 0.89113(11) 0.28518(13) 0.0221(5) Uani 1 1 d . . . . .
O1 O 1.03724(14) 0.89622(11) 0.25674(13) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.8189(2) 0.83379(16) 0.38185(18) 0.0188(6) Uani 1 1 d . . . . .
C10 C 1.1203(2) 0.73220(17) 0.19282(19) 0.0231(7) Uani 1 1 d . . . . .
H10 H 1.0969 0.6875 0.1703 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7291(2) 0.73690(17) 0.26158(19) 0.0228(7) Uani 1 1 d . . . . .
H5 H 0.7010 0.7028 0.2215 0.027 Uiso 1 1 calc R . . . .
C29 C 0.8348(3) 0.96218(18) 0.4263(2) 0.0337(8) Uani 1 1 d . . . . .
H29A H 0.7698 0.9643 0.4178 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.8480 0.9761 0.3765 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.8651 0.9948 0.4700 0.051 Uiso 1 1 calc GR . . . .
C9 C 1.0635(2) 0.78199(16) 0.21132(17) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.9683(2) 0.76186(17) 0.20500(19) 0.0229(7) Uani 1 1 d . . . . .
H8A H 0.9594 0.7645 0.2592 0.028 Uiso 1 1 calc R . . . .
H8B H 0.9574 0.7120 0.1858 0.028 Uiso 1 1 calc R . . . .
C11 C 1.2116(2) 0.74695(17) 0.20694(19) 0.0226(7) Uani 1 1 d . . . . .
C6 C 0.7820(2) 0.79010(17) 0.24237(18) 0.0204(6) Uani 1 1 d . . . . .
C28 C 0.9702(2) 0.8811(2) 0.4629(2) 0.0380(9) Uani 1 1 d . . . . .
H28A H 1.0010 0.9144 0.5056 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.9838 0.8935 0.4127 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.9909 0.8324 0.4789 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.8682(2) 0.88569(17) 0.44927(19) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.7626(2) 0.78078(17) 0.39572(19) 0.0237(7) Uani 1 1 d . . . . .
H3 H 0.7552 0.7775 0.4482 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7163(2) 0.73221(17) 0.3370(2) 0.0237(7) Uani 1 1 d . . . . .
C14 C 1.0966(2) 0.84887(16) 0.24214(18) 0.0200(6) Uani 1 1 d . . . . .
C1 C 0.8261(2) 0.83859(16) 0.30263(18) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.7837(2) 0.79379(18) 0.15578(19) 0.0252(7) Uani 1 1 d . . . . .
H7A H 0.7363 0.8276 0.1268 0.030 Uiso 1 1 calc R . . . .
H7B H 0.7667 0.7462 0.1312 0.030 Uiso 1 1 calc R . . . .
C19 C 1.2759(2) 0.69036(19) 0.1907(2) 0.0308(8) Uani 1 1 d . . . . .
C30 C 0.8507(3) 0.8684(2) 0.5296(2) 0.0398(10) Uani 1 1 d . . . . .
H30A H 0.7863 0.8723 0.5233 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.8837 0.9021 0.5711 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.8709 0.8197 0.5460 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.6543(2) 0.67664(19) 0.3582(2) 0.0334(8) Uani 1 1 d . . . . .
C25 C 0.6054(3) 0.6315(2) 0.2856(3) 0.0516(12) Uani 1 1 d . . . . .
H25A H 0.5654 0.5979 0.3013 0.077 Uiso 1 1 calc GR . . . .
H25B H 0.6493 0.6051 0.2663 0.077 Uiso 1 1 calc GR . . . .
H25C H 0.5700 0.6626 0.2423 0.077 Uiso 1 1 calc GR . . . .
C20 C 1.3549(3) 0.7249(2) 0.1705(3) 0.0535(12) Uani 1 1 d . . . . .
H20A H 1.3326 0.7579 0.1251 0.080 Uiso 1 1 calc GR . . . .
H20B H 1.3917 0.6880 0.1557 0.080 Uiso 1 1 calc GR . . . .
H20C H 1.3914 0.7512 0.2177 0.080 Uiso 1 1 calc GR . . . .
N1 N 0.8929(2) 0.12318(17) 0.03861(18) 0.0321(7) Uani 1 1 d . . . . .
C35 C 0.8309(3) 0.1189(2) -0.0456(2) 0.0416(10) Uani 1 1 d . . . . .
H35A H 0.8622 0.0945 -0.0802 0.050 Uiso 1 1 calc R . . . .
H35B H 0.8165 0.1679 -0.0668 0.050 Uiso 1 1 calc R . . . .
C33 C 0.8509(3) 0.1533(2) 0.0993(2) 0.0370(9) Uani 1 1 d . . . . .
H33A H 0.8005 0.1221 0.1016 0.044 Uiso 1 1 calc R . . . .
H33B H 0.8959 0.1526 0.1533 0.044 Uiso 1 1 calc R . . . .
C34 C 0.8164(3) 0.2280(2) 0.0810(3) 0.0514(11) Uani 1 1 d . . . . .
H34A H 0.8652 0.2590 0.0762 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.7938 0.2453 0.1247 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.7677 0.2285 0.0300 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.9777(3) 0.1609(2) 0.0372(3) 0.0490(11) Uani 1 1 d . . . . .
H31A H 0.9973 0.1418 -0.0082 0.059 Uiso 1 1 calc R . . . .
H31B H 0.9643 0.2122 0.0266 0.059 Uiso 1 1 calc R . . . .
C36 C 0.7452(3) 0.0803(3) -0.0516(3) 0.0552(12) Uani 1 1 d . . . . .
H36A H 0.7588 0.0335 -0.0257 0.083 Uiso 1 1 calc GR . . . .
H36B H 0.7112 0.0741 -0.1086 0.083 Uiso 1 1 calc GR . . . .
H36C H 0.7094 0.1080 -0.0243 0.083 Uiso 1 1 calc GR . . . .
C22 C 1.2280(3) 0.6439(2) 0.1183(3) 0.0585(13) Uani 1 1 d . . . . .
H22A H 1.1809 0.6160 0.1314 0.088 Uiso 1 1 calc GR . . . .
H22B H 1.2714 0.6115 0.1057 0.088 Uiso 1 1 calc GR . . . .
H22C H 1.2010 0.6743 0.0715 0.088 Uiso 1 1 calc GR . . . .
C32 C 1.0524(4) 0.1536(3) 0.1127(3) 0.0707(15) Uani 1 1 d . . . . .
H32A H 1.0350 0.1749 0.1576 0.106 Uiso 1 1 calc GR . . . .
H32B H 1.1056 0.1780 0.1067 0.106 Uiso 1 1 calc GR . . . .
H32C H 1.0661 0.1029 0.1239 0.106 Uiso 1 1 calc GR . . . .
C24 C 0.7103(4) 0.6272(3) 0.4242(3) 0.0704(16) Uani 1 1 d . . . . .
H24A H 0.7401 0.6553 0.4724 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.7556 0.6030 0.4047 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.6710 0.5917 0.4379 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.5841(4) 0.7160(3) 0.3876(4) 0.0767(18) Uani 1 1 d . . . . .
H26A H 0.5513 0.7494 0.3458 0.115 Uiso 1 1 calc GR . . . .
H26B H 0.6139 0.7423 0.4371 0.115 Uiso 1 1 calc GR . . . .
H26C H 0.5420 0.6815 0.3987 0.115 Uiso 1 1 calc GR . . . .
C21 C 1.3089(4) 0.6439(3) 0.2655(3) 0.084(2) Uani 1 1 d . . . . .
H21A H 1.3400 0.6736 0.3119 0.125 Uiso 1 1 calc GR . . . .
H21B H 1.3503 0.6077 0.2565 0.125 Uiso 1 1 calc GR . . . .
H21C H 1.2576 0.6203 0.2765 0.125 Uiso 1 1 calc GR . . . .
C13 C 1.1885(2) 0.86519(17) 0.25985(19) 0.0221(7) Uani 1 1 d . . . . .
C12 C 1.2426(2) 0.81250(18) 0.24123(19) 0.0251(7) Uani 1 1 d . . . . .
H12 H 1.3050 0.8222 0.2528 0.030 Uiso 1 1 calc R . . . .
C15 C 1.2282(2) 0.93463(19) 0.3026(2) 0.0296(8) Uani 1 1 d . . . . .
C18 C 1.2095(3) 0.9382(2) 0.3856(2) 0.0409(9) Uani 1 1 d . . . . .
H18A H 1.1446 0.9404 0.3772 0.061 Uiso 1 1 calc GR . . . .
H18B H 1.2379 0.9809 0.4147 0.061 Uiso 1 1 calc GR . . . .
H18C H 1.2341 0.8957 0.4172 0.061 Uiso 1 1 calc GR . . . .
C16 C 1.3305(2) 0.9376(2) 0.3184(3) 0.0411(9) Uani 1 1 d . . . . .
H16A H 1.3584 0.8968 0.3519 0.062 Uiso 1 1 calc GR . . . .
H16B H 1.3539 0.9820 0.3467 0.062 Uiso 1 1 calc GR . . . .
H16C H 1.3445 0.9359 0.2669 0.062 Uiso 1 1 calc GR . . . .
C17 C 1.1888(3) 1.00033(19) 0.2524(2) 0.0380(9) Uani 1 1 d . . . . .
H17A H 1.2006 0.9978 0.2000 0.057 Uiso 1 1 calc GR . . . .
H17B H 1.2166 1.0434 0.2811 0.057 Uiso 1 1 calc GR . . . .
H17C H 1.1238 1.0019 0.2441 0.057 Uiso 1 1 calc GR . . . .
Cl5 Cl 0.55472(18) 0.96602(15) 0.2890(2) 0.1884(15) Uani 1 1 d . . . . .
Cl4 Cl 0.53768(17) 0.85937(16) 0.1593(2) 0.1971(17) Uani 1 1 d . . . . .
C37 C 0.6084(4) 0.9100(4) 0.2366(5) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.6470 0.9397 0.2132 0.117 Uiso 1 1 calc R . . . .
H37B H 0.6481 0.8771 0.2760 0.117 Uiso 1 1 calc R . . . .
H1 H 0.906(2) 0.079(2) 0.054(2) 0.030(10) 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
Ti1 S1 2.5848(9) . ?
Ti1 Cl1 2.4383(9) . ?
Ti1 Cl2 2.3047(10) . ?
Ti1 Cl3 2.3839(10) . ?
Ti1 O2 1.816(2) . ?
Ti1 O1 1.835(2) . ?
S1 C8 1.818(3) . ?
S1 C7 1.822(3) . ?
O2 C1 1.351(4) . ?
O1 C14 1.359(4) . ?
C2 C27 1.540(4) . ?
C2 C3 1.393(4) . ?
C2 C1 1.411(4) . ?
C10 C9 1.388(4) . ?
C10 C11 1.399(4) . ?
C5 C6 1.395(4) . ?
C5 C4 1.381(5) . ?
C29 C27 1.538(5) . ?
C9 C8 1.503(4) . ?
C9 C14 1.401(4) . ?
C11 C19 1.542(4) . ?
C11 C12 1.389(5) . ?
C6 C1 1.402(4) . ?
C6 C7 1.509(4) . ?
C28 C27 1.540(5) . ?
C27 C30 1.529(5) . ?
C3 C4 1.397(5) . ?
C4 C23 1.538(4) . ?
C14 C13 1.408(4) . ?
C19 C20 1.520(5) . ?
C19 C22 1.528(6) . ?
C19 C21 1.521(6) . ?
C23 C25 1.521(5) . ?
C23 C24 1.529(6) . ?
C23 C26 1.526(6) . ?
N1 C35 1.495(5) . ?
N1 C33 1.501(5) . ?
N1 C31 1.505(5) . ?
C35 C36 1.496(6) . ?
C33 C34 1.501(5) . ?
C31 C32 1.480(7) . ?
C13 C12 1.397(5) . ?
C13 C15 1.535(4) . ?
C15 C18 1.549(5) . ?
C15 C16 1.538(5) . ?
C15 C17 1.528(5) . ?
Cl5 C37 1.752(7) . ?
Cl4 C37 1.744(8) . ?

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
Cl1 Ti1 S1 81.12(3) . . ?
Cl2 Ti1 S1 177.02(4) . . ?
Cl2 Ti1 Cl1 96.06(4) . . ?
Cl2 Ti1 Cl3 95.13(4) . . ?
Cl3 Ti1 S1 83.71(3) . . ?
Cl3 Ti1 Cl1 85.32(3) . . ?
O2 Ti1 S1 82.32(7) . . ?
O2 Ti1 Cl1 162.99(7) . . ?
O2 Ti1 Cl2 100.43(7) . . ?
O2 Ti1 Cl3 89.05(8) . . ?
O2 Ti1 O1 94.94(10) . . ?
O1 Ti1 S1 83.38(7) . . ?
O1 Ti1 Cl1 86.98(7) . . ?
O1 Ti1 Cl2 97.48(7) . . ?
O1 Ti1 Cl3 165.85(7) . . ?
C8 S1 Ti1 98.77(11) . . ?
C8 S1 C7 101.27(15) . . ?
C7 S1 Ti1 102.00(11) . . ?
C1 O2 Ti1 152.3(2) . . ?
C14 O1 Ti1 145.6(2) . . ?
C3 C2 C27 121.3(3) . . ?
C3 C2 C1 116.6(3) . . ?
C1 C2 C27 122.1(3) . . ?
C9 C10 C11 120.8(3) . . ?
C4 C5 C6 122.1(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C14 120.1(3) . . ?
C14 C9 C8 119.9(3) . . ?
C9 C8 S1 111.9(2) . . ?
C10 C11 C19 121.0(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C19 121.6(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 117.0(3) . . ?
C1 C6 C7 124.1(3) . . ?
C2 C27 C28 110.0(3) . . ?
C29 C27 C2 109.7(3) . . ?
C29 C27 C28 110.3(3) . . ?
C30 C27 C2 111.9(3) . . ?
C30 C27 C29 107.2(3) . . ?
C30 C27 C28 107.6(3) . . ?
C2 C3 C4 123.8(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C23 123.0(3) . . ?
C3 C4 C23 119.6(3) . . ?
O1 C14 C9 117.5(3) . . ?
O1 C14 C13 121.5(3) . . ?
C9 C14 C13 121.0(3) . . ?
O2 C1 C2 118.8(3) . . ?
O2 C1 C6 119.8(3) . . ?
C6 C1 C2 121.3(3) . . ?
C6 C7 S1 118.4(2) . . ?
C20 C19 C11 111.3(3) . . ?
C20 C19 C22 106.8(3) . . ?
C20 C19 C21 110.3(4) . . ?
C22 C19 C11 110.8(3) . . ?
C21 C19 C11 108.3(3) . . ?
C21 C19 C22 109.4(4) . . ?
C25 C23 C4 112.1(3) . . ?
C25 C23 C24 108.5(4) . . ?
C25 C23 C26 108.1(4) . . ?
C24 C23 C4 109.2(3) . . ?
C26 C23 C4 108.3(3) . . ?
C26 C23 C24 110.6(4) . . ?
C35 N1 C33 114.4(3) . . ?
C35 N1 C31 109.1(3) . . ?
C33 N1 C31 113.6(3) . . ?
N1 C35 C36 113.6(3) . . ?
C34 C33 N1 113.9(3) . . ?
C32 C31 N1 114.1(4) . . ?
C14 C13 C15 121.9(3) . . ?
C12 C13 C14 116.2(3) . . ?
C12 C13 C15 121.8(3) . . ?
C11 C12 C13 124.5(3) . . ?
C13 C15 C18 109.0(3) . . ?
C13 C15 C16 111.5(3) . . ?
C16 C15 C18 107.5(3) . . ?
C17 C15 C13 111.9(3) . . ?
C17 C15 C18 109.8(3) . . ?
C17 C15 C16 107.1(3) . . ?
Cl4 C37 Cl5 115.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
