# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_i1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1561449'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H64 N12 O30 S2 Ti6'
_chemical_formula_sum            'C86 H64 N12 O30 S2 Ti6'
_chemical_formula_weight         2097.01

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   25.875(4)
_cell_length_b                   29.103(2)
_cell_length_c                   23.050(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.355(18)
_cell_angle_gamma                90
_cell_volume                     14823(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170.5
_cell_measurement_reflns_used    5060
_cell_measurement_theta_min      3.1797
_cell_measurement_theta_max      29.4934

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.390
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170.5
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            34846
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         29.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17533
_reflns_number_gt                7839
_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.
 
 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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
;
 Ortep-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  
;
 WinGX (Farrugia, 2014)
;
_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)+(0.1596P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17533
_refine_ls_number_parameters     594
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.1731
_refine_ls_wR_factor_ref         0.5218
_refine_ls_wR_factor_gt          0.4903
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_restrained_S_all      1.837
_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
C1 C 1.1433(5) 0.1509(4) 0.6104(5) 0.049(3) Uani 1 1 d . . . . .
H1 H 1.119708 0.177132 0.591791 0.058 Uiso 1 1 calc R U . . .
C2 C 1.1654(7) 0.1279(6) 0.5756(7) 0.070(4) Uani 1 1 d . . . . .
H2 H 1.155618 0.138937 0.533176 0.084 Uiso 1 1 calc R U . . .
C3 C 1.2006(6) 0.0903(6) 0.6001(7) 0.070(4) Uani 1 1 d . . . . .
H3 H 1.215881 0.075792 0.576210 0.084 Uiso 1 1 calc R U . . .
C4 C 1.2128(6) 0.0742(5) 0.6620(7) 0.062(3) Uani 1 1 d . . . . .
C5 C 1.2481(7) 0.0317(6) 0.6944(9) 0.082(5) Uani 1 1 d . . . . .
H5 H 1.263268 0.015140 0.672002 0.099 Uiso 1 1 calc R U . . .
C6 C 1.2585(7) 0.0168(5) 0.7528(8) 0.069(4) Uani 1 1 d . . . . .
H6 H 1.281125 -0.009754 0.771586 0.083 Uiso 1 1 calc R U . . .
C7 C 1.2350(5) 0.0416(4) 0.7882(7) 0.058(3) Uani 1 1 d . . . . .
C8 C 1.2426(6) 0.0255(4) 0.8507(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 1.264669 -0.001028 0.871279 0.068 Uiso 1 1 calc R U . . .
C9 C 1.2172(5) 0.0495(4) 0.8792(6) 0.052(3) Uani 1 1 d . . . . .
H9 H 1.221557 0.039591 0.919859 0.062 Uiso 1 1 calc R U . . .
C10 C 1.1841(5) 0.0896(3) 0.8480(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 1.166016 0.105317 0.867972 0.046 Uiso 1 1 calc R U . . .
C11 C 1.1897(5) 0.0976(4) 0.6950(5) 0.042(2) Uani 1 1 d . . . . .
C12 C 1.2015(5) 0.0806(4) 0.7609(5) 0.041(2) Uani 1 1 d . . . . .
C13 C 1.2378(5) 0.2280(4) 0.7663(5) 0.044(2) Uani 1 1 d . . . . .
C14 C 1.1975(6) 0.2621(4) 0.7163(6) 0.054(3) Uani 1 1 d . . . . .
C15 C 1.1331(5) 0.2590(3) 0.6789(5) 0.040(2) Uani 1 1 d . . . . .
C16 C 1.0989(6) 0.2936(4) 0.6334(6) 0.063(3) Uani 1 1 d . . . . .
H16 H 1.057086 0.290500 0.606126 0.076 Uiso 1 1 calc R U . . .
C17 C 1.1272(8) 0.3326(4) 0.6288(9) 0.087(5) Uani 1 1 d . . . . .
H17 H 1.103732 0.356929 0.601773 0.104 Uiso 1 1 calc R U . . .
C18 C 1.1886(8) 0.3360(5) 0.6630(9) 0.089(5) Uani 1 1 d . . . . .
C19 C 1.2221(7) 0.3024(4) 0.7039(7) 0.070(4) Uani 1 1 d . . . . .
H19 H 1.263994 0.305024 0.725730 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1680(4) 0.1957(4) 0.9923(4) 0.043(3) Uani 1 1 d . . . . .
H20 H 1.157944 0.164713 0.985292 0.052 Uiso 1 1 calc R U . . .
C21 C 1.2104(6) 0.2103(5) 1.0587(5) 0.058(3) Uani 1 1 d . . . . .
H21 H 1.227236 0.189786 1.094949 0.070 Uiso 1 1 calc R U . . .
C22 C 1.2266(6) 0.2580(5) 1.0682(6) 0.068(4) Uani 1 1 d . . . . .
H22 H 1.255067 0.269169 1.111029 0.082 Uiso 1 1 calc R U . . .
C23 C 1.1999(6) 0.2865(5) 1.0140(6) 0.059(3) Uani 1 1 d . . . . .
C24 C 1.2122(8) 0.3361(7) 1.0171(10) 0.104(7) Uani 1 1 d . . . . .
H24 H 1.239500 0.349235 1.058953 0.125 Uiso 1 1 calc R U . . .
C25 C 1.1861(8) 0.3626(6) 0.9631(10) 0.094(6) Uani 1 1 d . . . . .
H25 H 1.193582 0.393977 0.969156 0.113 Uiso 1 1 calc R U . . .
C26 C 1.1472(6) 0.3461(4) 0.8959(8) 0.067(4) Uani 1 1 d . . . . .
C27 C 1.1235(8) 0.3695(4) 0.8374(10) 0.084(5) Uani 1 1 d . . . . .
H27 H 1.133639 0.400346 0.838868 0.101 Uiso 1 1 calc R U . . .
C28 C 1.0845(7) 0.3495(4) 0.7749(7) 0.063(3) Uani 1 1 d . . . . .
H28 H 1.068262 0.366676 0.735190 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0698(5) 0.3025(3) 0.7726(6) 0.049(3) Uani 1 1 d . . . . .
H29 H 1.044158 0.288854 0.730652 0.059 Uiso 1 1 calc R U . . .
C30 C 1.1574(5) 0.2690(4) 0.9485(5) 0.045(3) Uani 1 1 d . . . . .
C31 C 1.1319(5) 0.2973(4) 0.8915(6) 0.047(3) Uani 1 1 d . . . . .
C32 C 1.0273(5) 0.1258(4) 0.9780(5) 0.045(3) Uani 1 1 d . . . . .
H32 H 1.051397 0.149473 0.977977 0.054 Uiso 1 1 calc R U . . .
C33 C 1.0181(5) 0.1227(4) 1.0328(5) 0.043(2) Uani 1 1 d . . . . .
H33 H 1.035070 0.144263 1.067721 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9848(5) 0.0885(5) 1.0337(5) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.978592 0.086028 1.069897 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9582(4) 0.0554(3) 0.9807(5) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.9203(5) 0.0178(4) 0.9764(5) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.912589 0.013786 1.011223 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8952(5) -0.0123(4) 0.9233(5) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.870912 -0.036326 0.921869 0.053 Uiso 1 1 calc R U . . .
C38 C 0.9072(5) -0.0058(3) 0.8700(5) 0.044(2) Uani 1 1 d . . . . .
C39 C 0.8827(5) -0.0366(4) 0.8129(5) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.859632 -0.061900 0.810094 0.063 Uiso 1 1 calc R U . . .
C40 C 0.8948(5) -0.0271(3) 0.7628(5) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.879261 -0.046123 0.724902 0.053 Uiso 1 1 calc R U . . .
C41 C 0.9297(5) 0.0102(3) 0.7679(5) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.937313 0.015109 0.733125 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9684(4) 0.0611(3) 0.9286(4) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.9421(4) 0.0307(3) 0.8721(4) 0.032(2) Uani 1 1 d . . . . .
N1 N 1.1556(4) 0.1358(3) 0.6702(4) 0.042(2) Uani 1 1 d . . . . .
N2 N 1.1780(3) 0.1054(3) 0.7915(4) 0.0327(17) Uani 1 1 d . . . . .
N3 N 1.1414(4) 0.2237(3) 0.9389(4) 0.0358(18) Uani 1 1 d . . . . .
N4 N 1.0917(4) 0.2771(3) 0.8293(4) 0.041(2) Uani 1 1 d . . . . .
N5 N 1.0036(3) 0.0968(3) 0.9265(3) 0.0304(17) Uani 1 1 d . . . . .
N6 N 0.9530(3) 0.0394(2) 0.8195(3) 0.0298(17) Uani 1 1 d . . . . .
O1 O 1.2135(3) 0.1940(2) 0.7787(3) 0.0387(16) Uani 1 1 d . . . . .
O2 O 1.2930(4) 0.2333(4) 0.7971(5) 0.084(3) Uani 1 1 d . . . . .
H4 H 1.309581 0.211462 0.822761 0.126 Uiso 1 1 calc R U . . .
O3 O 1.1038(3) 0.2224(2) 0.6830(3) 0.0360(15) Uani 1 1 d . . . . .
O4 O 1.181847 0.418525 0.626595 0.165(4) Uani 1 1 d . . . . .
O5 O 1.230324 0.370604 0.595562 0.424(14) Uani 1 1 d . . . . .
O6 O 1.244156 0.411352 0.748003 0.204 Uiso 0.5 1 d D U P . .
O6' O 1.285046 0.383824 0.695585 0.096 Uiso 0.5 1 d D U P . .
O7 O 1.1272(3) 0.18833(19) 0.8138(3) 0.0290(13) Uani 1 1 d . . . . .
O8 O 1.0598(3) 0.1379(2) 0.6969(3) 0.0311(14) Uani 1 1 d . . . . .
O9 O 1.0188(3) 0.23485(17) 0.8742(3) 0.0336(14) Uani 1 1 d D . . . .
H9A H 1.005909 0.257890 0.885550 0.080 Uiso 1 1 d D U . . .
H9B H 1.006927 0.210730 0.885620 0.080 Uiso 1 1 d D U . . .
O10 O 1.000000 0.2078(3) 0.750000 0.0278(18) Uani 1 2 d S T P . .
O11 O 1.0638(3) 0.1479(2) 0.8670(3) 0.0309(14) Uani 1 1 d . . . . .
O12 O 1.0779(3) 0.05460(19) 0.8841(3) 0.0385(16) Uani 1 1 d D . . . .
H12A H 1.108429 0.058540 0.924270 0.08(5) Uiso 1 1 d D . . . .
H12B H 1.081930 0.027710 0.871570 0.21(12) Uiso 1 1 d D . . . .
O13 O 1.000000 0.0884(3) 0.750000 0.0291(19) Uani 1 2 d S T P . .
O1W O 1.2829(3) 0.0089(2) 1.0591(4) 0.052(2) Uani 1 1 d . . . . .
O2W O 1.1836(4) 0.0727(2) 1.0124(4) 0.053(2) Uani 1 1 d . . . . .
O3W O 1.0807(5) -0.0380(3) 0.8727(4) 0.066(2) Uani 1 1 d . . . . .
S1 S 1.2280(5) 0.3936(4) 0.6809(4) 0.108(3) Uiso 0.5 1 d D . P . .
S1' S 1.2226(3) 0.3829(3) 0.6410(4) 0.088(2) Uiso 0.5 1 d D . P . .
Ti1 Ti 1.12975(8) 0.16913(5) 0.74079(8) 0.0297(4) Uani 1 1 d . . . . .
Ti2 Ti 1.06924(7) 0.20333(5) 0.83384(7) 0.0279(4) Uani 1 1 d . . . . .
Ti3 Ti 1.00773(7) 0.10193(5) 0.83143(7) 0.0264(4) Uani 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
C1 N1 1.319(13) . ?
C1 C2 1.378(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(19) . ?
C3 H3 0.9300 . ?
C4 C11 1.368(15) . ?
C4 C5 1.49(2) . ?
C5 C6 1.30(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.429(18) . ?
C7 C12 1.368(15) . ?
C8 C9 1.342(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(14) . ?
C9 H9 0.9300 . ?
C10 N2 1.312(12) . ?
C10 H10 0.9300 . ?
C11 N1 1.348(13) . ?
C11 C12 1.470(14) . ?
C12 N2 1.354(12) . ?
C13 O2 1.230(13) . ?
C13 O1 1.281(12) . ?
C13 C14 1.465(16) . ?
C14 C15 1.427(16) . ?
C14 C19 1.434(16) . ?
C15 O3 1.338(11) . ?
C15 C16 1.388(16) . ?
C16 C17 1.385(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.32(2) . ?
C18 S1' 1.833(18) . ?
C18 S1 1.891(17) . ?
C19 H19 0.9300 . ?
C20 N3 1.330(13) . ?
C20 C21 1.406(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.435(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(19) . ?
C22 H22 0.9300 . ?
C23 C30 1.421(15) . ?
C23 C24 1.47(2) . ?
C24 C25 1.31(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.34(2) . ?
C26 C31 1.464(15) . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.412(15) . ?
C28 H28 0.9300 . ?
C29 N4 1.344(14) . ?
C29 H29 0.9300 . ?
C30 N3 1.364(13) . ?
C30 C31 1.393(16) . ?
C31 N4 1.389(14) . ?
C32 N5 1.317(12) . ?
C32 C33 1.406(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.326(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.420(16) . ?
C34 H34 0.9300 . ?
C35 C42 1.366(13) . ?
C35 C36 1.440(14) . ?
C36 C37 1.361(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.428(14) . ?
C37 H37 0.9300 . ?
C38 C43 1.380(13) . ?
C38 C39 1.437(15) . ?
C39 C40 1.374(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(14) . ?
C40 H40 0.9300 . ?
C41 N6 1.327(12) . ?
C41 H41 0.9300 . ?
C42 N5 1.398(12) . ?
C42 C43 1.422(13) . ?
C43 N6 1.403(12) . ?
N1 Ti1 2.273(8) . ?
N2 Ti1 2.202(8) . ?
N3 Ti2 2.235(7) . ?
N4 Ti2 2.242(8) . ?
N5 Ti3 2.254(7) . ?
N6 Ti3 2.232(7) . ?
O1 Ti1 2.004(7) . ?
O2 H4 0.8200 . ?
O3 Ti1 1.924(6) . ?
O4 S1' 1.389(9) . ?
O4 S1 1.401(11) . ?
O5 S1' 1.219(10) . ?
O5 S1 2.108(8) . ?
O6 S1 1.471(8) . ?
O6' S1 1.362(12) . ?
O6' S1' 1.442(7) . ?
O7 Ti1 1.807(6) . ?
O7 Ti2 1.837(6) . ?
O8 Ti1 1.796(6) . ?
O8 Ti3 1.839(6) 2_756 ?
O9 Ti2 2.163(6) . ?
O9 H9A 0.848(5) . ?
O9 H9B 0.860(5) . ?
O10 Ti2 1.8327(17) . ?
O10 Ti2 1.8327(17) 2_756 ?
O11 Ti3 1.825(6) . ?
O11 Ti2 1.822(6) . ?
O12 Ti3 2.092(6) . ?
O12 H12A 0.855(5) . ?
O12 H12B 0.859(6) . ?
O13 Ti3 1.824(2) . ?
O13 Ti3 1.824(2) 2_756 ?
S1 S1' 0.908(10) . ?
Ti1 Ti2 3.397(2) . ?
Ti2 Ti3 3.340(2) . ?

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
N1 C1 C2 119.9(12) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 123.1(13) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 116.9(13) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C3 C4 C11 118.6(13) . . ?
C3 C4 C5 123.6(12) . . ?
C11 C4 C5 117.8(12) . . ?
C6 C5 C4 122.6(12) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 119.9(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C12 117.2(10) . . ?
C8 C7 C6 122.2(11) . . ?
C12 C7 C6 120.6(12) . . ?
C9 C8 C7 118.6(10) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.4(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.8(10) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N1 C11 C4 123.6(10) . . ?
N1 C11 C12 117.0(9) . . ?
C4 C11 C12 119.4(11) . . ?
N2 C12 C7 123.5(10) . . ?
N2 C12 C11 116.8(9) . . ?
C7 C12 C11 119.7(10) . . ?
O2 C13 O1 121.6(10) . . ?
O2 C13 C14 120.5(10) . . ?
O1 C13 C14 117.8(9) . . ?
C15 C14 C19 115.5(11) . . ?
C15 C14 C13 124.3(10) . . ?
C19 C14 C13 120.1(11) . . ?
O3 C15 C16 117.9(10) . . ?
O3 C15 C14 122.2(9) . . ?
C16 C15 C14 119.8(10) . . ?
C15 C16 C17 119.8(13) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.3(13) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.6(13) . . ?
C19 C18 S1' 121.2(13) . . ?
C17 C18 S1' 118.5(12) . . ?
C19 C18 S1 114.9(12) . . ?
C17 C18 S1 121.6(12) . . ?
S1' C18 S1 28.2(4) . . ?
C18 C19 C14 123.6(14) . . ?
C18 C19 H19 118.2 . . ?
C14 C19 H19 118.2 . . ?
N3 C20 C21 123.9(11) . . ?
N3 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C22 C21 C20 117.3(11) . . ?
C22 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
C23 C22 C21 119.0(10) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C30 120.1(12) . . ?
C22 C23 C24 124.3(13) . . ?
C30 C23 C24 115.7(14) . . ?
C25 C24 C23 122.5(13) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 124.0(15) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C27 C26 C31 117.3(12) . . ?
C27 C26 C25 128.2(14) . . ?
C31 C26 C25 114.5(15) . . ?
C28 C27 C26 122.4(12) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 118.9(12) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N4 C29 C28 121.8(10) . . ?
N4 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N3 C30 C23 121.5(11) . . ?
N3 C30 C31 117.6(9) . . ?
C23 C30 C31 120.9(11) . . ?
N4 C31 C26 120.7(11) . . ?
N4 C31 C30 117.2(9) . . ?
C26 C31 C30 122.0(11) . . ?
N5 C32 C33 123.5(10) . . ?
N5 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C34 C33 C32 118.5(10) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 121.5(9) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C42 C35 C36 117.9(9) . . ?
C42 C35 C34 116.5(9) . . ?
C36 C35 C34 125.6(9) . . ?
C37 C36 C35 122.7(9) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 118.2(10) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C43 C38 C39 118.7(9) . . ?
C43 C38 C37 120.2(9) . . ?
C39 C38 C37 121.1(10) . . ?
C40 C39 C38 117.4(10) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C39 C40 C41 120.8(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
N6 C41 C40 123.7(9) . . ?
N6 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N5 C42 C35 123.2(9) . . ?
N5 C42 C43 116.1(8) . . ?
C35 C42 C43 120.7(9) . . ?
N6 C43 C38 122.1(8) . . ?
N6 C43 C42 117.6(8) . . ?
C38 C43 C42 120.3(9) . . ?
C1 N1 C11 117.9(9) . . ?
C1 N1 Ti1 127.2(8) . . ?
C11 N1 Ti1 114.9(6) . . ?
C10 N2 C12 118.4(8) . . ?
C10 N2 Ti1 124.4(6) . . ?
C12 N2 Ti1 117.2(6) . . ?
C20 N3 C30 118.3(8) . . ?
C20 N3 Ti2 125.3(6) . . ?
C30 N3 Ti2 116.4(7) . . ?
C29 N4 C31 118.9(9) . . ?
C29 N4 Ti2 125.8(7) . . ?
C31 N4 Ti2 115.4(7) . . ?
C32 N5 C42 116.8(8) . . ?
C32 N5 Ti3 126.7(7) . . ?
C42 N5 Ti3 116.4(6) . . ?
C41 N6 C43 117.2(8) . . ?
C41 N6 Ti3 126.6(6) . . ?
C43 N6 Ti3 116.2(6) . . ?
C13 O1 Ti1 136.6(7) . . ?
C13 O2 H4 109.5 . . ?
C15 O3 Ti1 133.2(6) . . ?
S1' O4 S1 38.0(4) . . ?
S1' O5 S1 6.8(5) . . ?
S1 O6' S1' 37.7(4) . . ?
Ti1 O7 Ti2 137.6(4) . . ?
Ti1 O8 Ti3 168.9(4) . 2_756 ?
Ti2 O9 H9A 152.8(5) . . ?
Ti2 O9 H9B 100.2(4) . . ?
H9A O9 H9B 107.0(6) . . ?
Ti2 O10 Ti2 171.8(5) . 2_756 ?
Ti3 O11 Ti2 132.6(3) . . ?
Ti3 O12 H12A 125.0(5) . . ?
Ti3 O12 H12B 128.6(5) . . ?
H12A O12 H12B 106.4(6) . . ?
Ti3 O13 Ti3 155.0(5) . 2_756 ?
S1' S1 O6' 75.9(9) . . ?
S1' S1 O4 70.3(9) . . ?
O6' S1 O4 129.7(8) . . ?
S1' S1 O6 173.3(13) . . ?
O6' S1 O6 97.6(6) . . ?
O4 S1 O6 113.6(7) . . ?
S1' S1 C18 72.3(11) . . ?
O6' S1 C18 105.1(8) . . ?
O4 S1 C18 98.8(8) . . ?
O6 S1 C18 111.5(9) . . ?
S1' S1 O5 9.1(7) . . ?
O6' S1 O5 67.2(4) . . ?
O4 S1 O5 75.9(4) . . ?
O6 S1 O5 164.2(8) . . ?
C18 S1 O5 77.9(7) . . ?
S1 S1' O5 164.1(12) . . ?
S1 S1' O4 71.7(10) . . ?
O5 S1' O4 117.2(6) . . ?
S1 S1' O6' 66.4(9) . . ?
O5 S1' O6' 98.2(6) . . ?
O4 S1' O6' 124.2(7) . . ?
S1 S1' C18 79.5(12) . . ?
O5 S1' C18 109.6(9) . . ?
O4 S1' C18 102.1(8) . . ?
O6' S1' C18 104.7(7) . . ?
O8 Ti1 O7 99.5(3) . . ?
O8 Ti1 O3 97.6(3) . . ?
O7 Ti1 O3 103.1(3) . . ?
O8 Ti1 O1 166.9(3) . . ?
O7 Ti1 O1 92.2(3) . . ?
O3 Ti1 O1 85.3(3) . . ?
O8 Ti1 N2 90.0(3) . . ?
O7 Ti1 N2 93.0(3) . . ?
O3 Ti1 N2 160.8(3) . . ?
O1 Ti1 N2 83.5(3) . . ?
O8 Ti1 N1 88.1(3) . . ?
O7 Ti1 N1 164.9(3) . . ?
O3 Ti1 N1 88.6(3) . . ?
O1 Ti1 N1 79.2(3) . . ?
N2 Ti1 N1 73.9(3) . . ?
O8 Ti1 Ti2 80.9(2) . . ?
O7 Ti1 Ti2 21.4(2) . . ?
O3 Ti1 Ti2 95.2(2) . . ?
O1 Ti1 Ti2 111.62(19) . . ?
N2 Ti1 Ti2 103.4(2) . . ?
N1 Ti1 Ti2 168.8(2) . . ?
O11 Ti2 O7 98.4(3) . . ?
O11 Ti2 O10 105.0(3) . . ?
O7 Ti2 O10 103.28(19) . . ?
O11 Ti2 O9 90.0(3) . . ?
O7 Ti2 O9 164.5(2) . . ?
O10 Ti2 O9 86.88(19) . . ?
O11 Ti2 N3 89.1(3) . . ?
O7 Ti2 N3 90.3(3) . . ?
O10 Ti2 N3 158.5(3) . . ?
O9 Ti2 N3 76.8(3) . . ?
O11 Ti2 N4 161.2(3) . . ?
O7 Ti2 N4 87.1(3) . . ?
O10 Ti2 N4 91.0(3) . . ?
O9 Ti2 N4 81.0(3) . . ?
N3 Ti2 N4 72.9(3) . . ?
O11 Ti2 Ti3 23.69(18) . . ?
O7 Ti2 Ti3 103.31(19) . . ?
O10 Ti2 Ti3 81.4(2) . . ?
O9 Ti2 Ti3 89.58(15) . . ?
N3 Ti2 Ti3 112.0(2) . . ?
N4 Ti2 Ti3 168.2(2) . . ?
O11 Ti2 Ti1 99.6(2) . . ?
O7 Ti2 Ti1 21.02(18) . . ?
O10 Ti2 Ti1 82.76(9) . . ?
O9 Ti2 Ti1 167.41(16) . . ?
N3 Ti2 Ti1 111.2(2) . . ?
N4 Ti2 Ti1 92.0(2) . . ?
Ti3 Ti2 Ti1 95.90(5) . . ?
O13 Ti3 O11 104.8(3) . . ?
O13 Ti3 O8 100.5(2) . 2_756 ?
O11 Ti3 O8 97.4(3) . 2_756 ?
O13 Ti3 O12 93.0(2) . . ?
O11 Ti3 O12 88.5(3) . . ?
O8 Ti3 O12 163.3(3) 2_756 . ?
O13 Ti3 N6 88.5(3) . . ?
O11 Ti3 N6 163.3(3) . . ?
O8 Ti3 N6 89.7(3) 2_756 . ?
O12 Ti3 N6 80.7(3) . . ?
O13 Ti3 N5 162.0(3) . . ?
O11 Ti3 N5 92.3(3) . . ?
O8 Ti3 N5 82.4(3) 2_756 . ?
O12 Ti3 N5 81.8(3) . . ?
N6 Ti3 N5 73.6(3) . . ?
O13 Ti3 Ti2 90.2(2) . . ?
O11 Ti3 Ti2 23.66(18) . . ?
O8 Ti3 Ti2 81.9(2) 2_756 . ?
O12 Ti3 Ti2 108.04(19) . . ?
N6 Ti3 Ti2 171.2(2) . . ?
N5 Ti3 Ti2 107.8(2) . . ?

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
N1 C1 C2 C3 -1.1(19) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C11 -1.1(19) . . . . ?
C2 C3 C4 C5 176.6(13) . . . . ?
C3 C4 C5 C6 -179.1(14) . . . . ?
C11 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 176.9(13) . . . . ?
C5 C6 C7 C12 0(2) . . . . ?
C12 C7 C8 C9 -0.6(18) . . . . ?
C6 C7 C8 C9 -177.3(12) . . . . ?
C7 C8 C9 C10 -0.2(18) . . . . ?
C8 C9 C10 N2 -1.6(17) . . . . ?
C3 C4 C11 N1 -0.2(18) . . . . ?
C5 C4 C11 N1 -178.1(11) . . . . ?
C3 C4 C11 C12 179.1(11) . . . . ?
C5 C4 C11 C12 1.3(17) . . . . ?
C8 C7 C12 N2 3.1(17) . . . . ?
C6 C7 C12 N2 179.9(11) . . . . ?
C8 C7 C12 C11 -177.1(10) . . . . ?
C6 C7 C12 C11 -0.3(17) . . . . ?
N1 C11 C12 N2 -1.3(14) . . . . ?
C4 C11 C12 N2 179.3(10) . . . . ?
N1 C11 C12 C7 178.9(10) . . . . ?
C4 C11 C12 C7 -0.5(16) . . . . ?
O2 C13 C14 C15 -179.1(11) . . . . ?
O1 C13 C14 C15 -2.4(16) . . . . ?
O2 C13 C14 C19 -1.1(18) . . . . ?
O1 C13 C14 C19 175.7(11) . . . . ?
C19 C14 C15 O3 177.0(10) . . . . ?
C13 C14 C15 O3 -4.9(17) . . . . ?
C19 C14 C15 C16 0.9(16) . . . . ?
C13 C14 C15 C16 179.0(11) . . . . ?
O3 C15 C16 C17 178.3(12) . . . . ?
C14 C15 C16 C17 -5.4(19) . . . . ?
C15 C16 C17 C18 7(2) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C16 C17 C18 S1' 167.6(13) . . . . ?
C16 C17 C18 S1 -160.0(13) . . . . ?
C17 C18 C19 C14 -2(3) . . . . ?
S1' C18 C19 C14 -172.1(12) . . . . ?
S1 C18 C19 C14 156.6(12) . . . . ?
C15 C14 C19 C18 3(2) . . . . ?
C13 C14 C19 C18 -175.4(15) . . . . ?
N3 C20 C21 C22 -1.7(17) . . . . ?
C20 C21 C22 C23 1.3(18) . . . . ?
C21 C22 C23 C30 -1.3(19) . . . . ?
C21 C22 C23 C24 179.6(13) . . . . ?
C22 C23 C24 C25 178.7(17) . . . . ?
C30 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C24 C25 C26 C27 -172.8(18) . . . . ?
C24 C25 C26 C31 7(2) . . . . ?
C31 C26 C27 C28 2(2) . . . . ?
C25 C26 C27 C28 -178.0(15) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 N4 1(2) . . . . ?
C22 C23 C30 N3 1.7(18) . . . . ?
C24 C23 C30 N3 -179.2(11) . . . . ?
C22 C23 C30 C31 -176.4(11) . . . . ?
C24 C23 C30 C31 2.8(17) . . . . ?
C27 C26 C31 N4 -3.4(18) . . . . ?
C25 C26 C31 N4 176.6(12) . . . . ?
C27 C26 C31 C30 175.4(12) . . . . ?
C25 C26 C31 C30 -4.7(18) . . . . ?
N3 C30 C31 N4 0.6(15) . . . . ?
C23 C30 C31 N4 178.7(10) . . . . ?
N3 C30 C31 C26 -178.2(10) . . . . ?
C23 C30 C31 C26 -0.1(17) . . . . ?
N5 C32 C33 C34 1.2(17) . . . . ?
C32 C33 C34 C35 -0.4(17) . . . . ?
C33 C34 C35 C42 -0.6(16) . . . . ?
C33 C34 C35 C36 -178.5(11) . . . . ?
C42 C35 C36 C37 0.8(16) . . . . ?
C34 C35 C36 C37 178.7(10) . . . . ?
C35 C36 C37 C38 -0.1(17) . . . . ?
C36 C37 C38 C43 -1.5(16) . . . . ?
C36 C37 C38 C39 179.2(11) . . . . ?
C43 C38 C39 C40 -1.3(16) . . . . ?
C37 C38 C39 C40 178.0(11) . . . . ?
C38 C39 C40 C41 0.8(17) . . . . ?
C39 C40 C41 N6 -0.9(17) . . . . ?
C36 C35 C42 N5 179.0(9) . . . . ?
C34 C35 C42 N5 0.9(14) . . . . ?
C36 C35 C42 C43 0.1(15) . . . . ?
C34 C35 C42 C43 -177.9(9) . . . . ?
C39 C38 C43 N6 1.9(15) . . . . ?
C37 C38 C43 N6 -177.4(9) . . . . ?
C39 C38 C43 C42 -178.3(9) . . . . ?
C37 C38 C43 C42 2.5(15) . . . . ?
N5 C42 C43 N6 -0.9(13) . . . . ?
C35 C42 C43 N6 178.1(9) . . . . ?
N5 C42 C43 C38 179.3(9) . . . . ?
C35 C42 C43 C38 -1.7(15) . . . . ?
C2 C1 N1 C11 -0.3(15) . . . . ?
C2 C1 N1 Ti1 176.1(8) . . . . ?
C4 C11 N1 C1 0.9(16) . . . . ?
C12 C11 N1 C1 -178.5(9) . . . . ?
C4 C11 N1 Ti1 -175.9(9) . . . . ?
C12 C11 N1 Ti1 4.7(11) . . . . ?
C9 C10 N2 C12 4.0(14) . . . . ?
C9 C10 N2 Ti1 -177.8(7) . . . . ?
C7 C12 N2 C10 -4.9(15) . . . . ?
C11 C12 N2 C10 175.4(9) . . . . ?
C7 C12 N2 Ti1 176.8(9) . . . . ?
C11 C12 N2 Ti1 -3.0(12) . . . . ?
C21 C20 N3 C30 2.0(15) . . . . ?
C21 C20 N3 Ti2 -175.6(8) . . . . ?
C23 C30 N3 C20 -1.9(15) . . . . ?
C31 C30 N3 C20 176.2(9) . . . . ?
C23 C30 N3 Ti2 175.9(8) . . . . ?
C31 C30 N3 Ti2 -6.0(12) . . . . ?
C28 C29 N4 C31 -2.6(16) . . . . ?
C28 C29 N4 Ti2 177.2(9) . . . . ?
C26 C31 N4 C29 3.7(15) . . . . ?
C30 C31 N4 C29 -175.1(10) . . . . ?
C26 C31 N4 Ti2 -176.1(8) . . . . ?
C30 C31 N4 Ti2 5.1(12) . . . . ?
C33 C32 N5 C42 -1.0(14) . . . . ?
C33 C32 N5 Ti3 173.8(8) . . . . ?
C35 C42 N5 C32 -0.2(14) . . . . ?
C43 C42 N5 C32 178.7(8) . . . . ?
C35 C42 N5 Ti3 -175.5(7) . . . . ?
C43 C42 N5 Ti3 3.5(11) . . . . ?
C40 C41 N6 C43 1.5(15) . . . . ?
C40 C41 N6 Ti3 -178.1(8) . . . . ?
C38 C43 N6 C41 -2.0(14) . . . . ?
C42 C43 N6 C41 178.2(9) . . . . ?
C38 C43 N6 Ti3 177.6(8) . . . . ?
C42 C43 N6 Ti3 -2.2(11) . . . . ?
O2 C13 O1 Ti1 -176.1(8) . . . . ?
C14 C13 O1 Ti1 7.2(15) . . . . ?
C16 C15 O3 Ti1 -175.3(8) . . . . ?
C14 C15 O3 Ti1 8.5(15) . . . . ?
S1' O6' S1 O4 -48.6(8) . . . . ?
S1' O6' S1 O6 -178.2(14) . . . . ?
S1' O6' S1 C18 66.9(10) . . . . ?
S1' O6' S1 O5 -2.6(9) . . . . ?
S1' O4 S1 O6' 50.7(9) . . . . ?
S1' O4 S1 O6 174.2(15) . . . . ?
S1' O4 S1 C18 -67.5(10) . . . . ?
S1' O4 S1 O5 7.5(8) . . . . ?
C19 C18 S1 S1' 109.9(18) . . . . ?
C17 C18 S1 S1' -92.1(18) . . . . ?
C19 C18 S1 O6' 40.5(17) . . . . ?
C17 C18 S1 O6' -161.6(15) . . . . ?
S1' C18 S1 O6' -69.5(9) . . . . ?
C19 C18 S1 O4 175.9(14) . . . . ?
C17 C18 S1 O4 -26.2(18) . . . . ?
S1' C18 S1 O4 65.9(8) . . . . ?
C19 C18 S1 O6 -64.3(17) . . . . ?
C17 C18 S1 O6 93.7(17) . . . . ?
S1' C18 S1 O6 -174.2(14) . . . . ?
C19 C18 S1 O5 102.5(15) . . . . ?
C17 C18 S1 O5 -99.6(16) . . . . ?
S1' C18 S1 O5 -7.5(7) . . . . ?
O6' S1 S1' O5 -15(5) . . . . ?
O4 S1 S1' O5 127(5) . . . . ?
C18 S1 S1' O5 -127(5) . . . . ?
O6' S1 S1' O4 -142.2(6) . . . . ?
C18 S1 S1' O4 106.6(7) . . . . ?
O5 S1 S1' O4 -127(5) . . . . ?
O4 S1 S1' O6' 142.2(6) . . . . ?
C18 S1 S1' O6' -111.2(7) . . . . ?
O5 S1 S1' O6' 15(5) . . . . ?
O6' S1 S1' C18 111.2(7) . . . . ?
O4 S1 S1' C18 -106.6(7) . . . . ?
O5 S1 S1' C18 127(5) . . . . ?
S1 O5 S1' O4 121(5) . . . . ?
S1 O5 S1' O6' -14(5) . . . . ?
S1 O5 S1' C18 -123(5) . . . . ?
S1 O4 S1' O5 -165.7(14) . . . . ?
S1 O4 S1' O6' -42.8(9) . . . . ?
S1 O4 S1' C18 74.5(11) . . . . ?
S1 O6' S1' O5 175.8(14) . . . . ?
S1 O6' S1' O4 44.7(9) . . . . ?
S1 O6' S1' C18 -71.3(12) . . . . ?
C19 C18 S1' S1 -85.1(17) . . . . ?
C17 C18 S1' S1 104.5(18) . . . . ?
C19 C18 S1' O5 81.5(16) . . . . ?
C17 C18 S1' O5 -89.0(16) . . . . ?
S1 C18 S1' O5 166.5(12) . . . . ?
C19 C18 S1' O4 -153.6(14) . . . . ?
C17 C18 S1' O4 36.0(17) . . . . ?
S1 C18 S1' O4 -68.6(10) . . . . ?
C19 C18 S1' O6' -23.1(17) . . . . ?
C17 C18 S1' O6' 166.5(14) . . . . ?
S1 C18 S1' O6' 62.0(9) . . . . ?
Ti3 O8 Ti1 O7 -41(2) 2_756 . . . ?
Ti3 O8 Ti1 O3 -146(2) 2_756 . . . ?
Ti3 O8 Ti1 O1 112(2) 2_756 . . . ?
Ti3 O8 Ti1 N2 52(2) 2_756 . . . ?
Ti3 O8 Ti1 N1 126(2) 2_756 . . . ?
Ti3 O8 Ti1 Ti2 -51(2) 2_756 . . . ?
Ti2 O7 Ti1 O8 -29.9(5) . . . . ?
Ti2 O7 Ti1 O3 70.3(5) . . . . ?
Ti2 O7 Ti1 O1 156.0(5) . . . . ?
Ti2 O7 Ti1 N2 -120.4(5) . . . . ?
Ti2 O7 Ti1 N1 -149.5(10) . . . . ?
Ti3 O11 Ti2 O7 -104.1(5) . . . . ?
Ti3 O11 Ti2 O10 2.2(5) . . . . ?
Ti3 O11 Ti2 O9 89.0(5) . . . . ?
Ti3 O11 Ti2 N3 165.8(5) . . . . ?
Ti3 O11 Ti2 N4 149.9(8) . . . . ?
Ti3 O11 Ti2 Ti1 -82.8(5) . . . . ?
Ti1 O7 Ti2 O11 94.9(5) . . . . ?
Ti1 O7 Ti2 O10 -12.8(5) . . . . ?
Ti1 O7 Ti2 O9 -142.9(7) . . . . ?
Ti1 O7 Ti2 N3 -176.0(5) . . . . ?
Ti1 O7 Ti2 N4 -103.1(5) . . . . ?
Ti1 O7 Ti2 Ti3 71.3(5) . . . . ?
Ti3 O13 Ti3 O11 -44.1(2) 2_756 . . . ?
Ti3 O13 Ti3 O8 56.5(2) 2_756 . . 2_756 ?
Ti3 O13 Ti3 O12 -133.37(18) 2_756 . . . ?
Ti3 O13 Ti3 N6 146.0(2) 2_756 . . . ?
Ti3 O13 Ti3 N5 154.0(7) 2_756 . . . ?
Ti3 O13 Ti3 Ti2 -25.29(3) 2_756 . . . ?
Ti2 O11 Ti3 O13 53.6(5) . . . . ?
Ti2 O11 Ti3 O8 -49.4(5) . . . 2_756 ?
Ti2 O11 Ti3 O12 146.3(5) . . . . ?
Ti2 O11 Ti3 N6 -164.1(8) . . . . ?
Ti2 O11 Ti3 N5 -132.0(5) . . . . ?

_refine_diff_density_max         2.420
_refine_diff_density_min         -4.339
_refine_diff_density_rms         0.265



####################################################################### 
# 
# 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_sqd
_database_code_depnum_ccdc_archive 'CCDC 1561450'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H48 N8 O28 S4 Ti4'
_chemical_formula_sum            'C76 H48 N8 O28 S4 Ti4'
_chemical_formula_weight         1841.06

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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.
;

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

_cell_length_a                   13.5404(3)
_cell_length_b                   13.5404(3)
_cell_length_c                   27.7844(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5094.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5878
_cell_measurement_theta_min      3.0028??
_cell_measurement_theta_max      29.3871

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            18723
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         29.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6231
_reflns_number_gt                4586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.848
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
;
 Ortep-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  
;
 WinGX (Farrugia, 2014)
;
_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)+(0.0960P)²] 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_abs_structure_details 
;
 Flack x determined using 1756 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.977(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6231
_refine_ls_number_parameters     271
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.2631
_refine_ls_wR_factor_gt          0.2565
_refine_ls_goodness_of_fit_ref   1.721
_refine_ls_restrained_S_all      1.730
_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
C1 C 0.2335(6) 0.2953(6) 0.0441(4) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.2041(7) 0.2819(6) 0.0942(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.1220(6) 0.2272(6) 0.1084(3) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.0972(8) 0.2184(9) 0.1569(4) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.042725 0.181377 0.166469 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1538(12) 0.2648(12) 0.1895(4) 0.105(5) Uani 1 1 d . . . . .
H5 H 0.136327 0.261052 0.221837 0.126 Uiso 1 1 calc R U . . .
C6 C 0.2344(12) 0.3161(11) 0.1774(5) 0.101(5) Uani 1 1 d . . . . .
C7 C 0.2610(8) 0.3247(10) 0.1311(5) 0.083(3) Uani 1 1 d . . . . .
H7 H 0.317970 0.359534 0.123295 0.099 Uiso 1 1 calc R U . . .
C8 C -0.0628(8) 0.3703(8) 0.0432(5) 0.077(3) Uani 1 1 d . . . . .
H8 H -0.046986 0.349409 0.074125 0.093 Uiso 1 1 calc R U . . .
C9 C -0.1223(11) 0.4539(10) 0.0374(7) 0.100(5) Uani 1 1 d . . . . .
H9 H -0.144251 0.488798 0.064171 0.120 Uiso 1 1 calc R U . . .
C10 C -0.1470(9) 0.4826(8) -0.0062(8) 0.106(6) Uani 1 1 d . . . . .
H10 H -0.187774 0.537580 -0.009204 0.127 Uiso 1 1 calc R U . . .
C11 C -0.1160(8) 0.4359(7) -0.0477(6) 0.083(4) Uani 1 1 d . . . . .
C12 C -0.1320(13) 0.4553(11) -0.1001(9) 0.128(8) Uani 1 1 d . . . . .
H12 H -0.169551 0.510502 -0.108063 0.154 Uiso 1 1 calc R U . . .
C13 C -0.1008(11) 0.4059(11) -0.1334(7) 0.095(4) Uani 1 1 d . . . . .
H13 H -0.116415 0.425344 -0.164556 0.114 Uiso 1 1 calc R U . . .
C14 C -0.0418(9) 0.3203(9) -0.1272(5) 0.083(3) Uani 1 1 d . U . . .
C15 C -0.0094(10) 0.2619(12) -0.1617(5) 0.100(4) Uani 1 1 d . U . . .
H15 H -0.024837 0.276415 -0.193525 0.120 Uiso 1 1 calc R U . . .
C16 C 0.0462(10) 0.1806(11) -0.1516(4) 0.094(4) Uani 1 1 d . . . . .
H16 H 0.068368 0.139077 -0.176020 0.113 Uiso 1 1 calc R U . . .
C17 C 0.0689(8) 0.1619(9) -0.1034(3) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.107505 0.106734 -0.096721 0.086 Uiso 1 1 calc R U . . .
C18 C -0.0533(6) 0.3511(6) -0.0380(5) 0.069(3) Uani 1 1 d . . . . .
C19 C -0.0183(6) 0.2970(6) -0.0778(4) 0.055(2) Uani 1 1 d . . . . .
N1 N -0.0289(5) 0.3210(4) 0.0068(3) 0.0564(19) Uani 1 1 d . . . . .
N2 N 0.0401(6) 0.2158(5) -0.0669(3) 0.0532(18) Uani 1 1 d . . . . .
O1 O 0.1754(4) 0.2635(4) 0.0105(3) 0.0533(13) Uani 1 1 d . . . . .
O2 O 0.3088(5) 0.3372(6) 0.0329(3) 0.082(2) Uani 1 1 d . . . . .
H2 H 0.337830 0.355358 0.057279 0.123 Uiso 1 1 calc R U . . .
O3 O 0.0621(4) 0.1797(5) 0.07632(19) 0.0529(14) Uani 1 1 d . . . . .
O4 O 0.259(2) 0.369(3) 0.2650(8) 0.319(18) Uani 1 1 d . . . . .
O5 O 0.363(2) 0.441(3) 0.2042(9) 0.284(10) Uani 1 1 d . U . . .
O6 O 0.394(3) 0.314(3) 0.2302(18) 0.38(3) Uani 1 1 d . . . . .
O7 O 0.1230(3) 0.0706(4) -0.0084(2) 0.0428(11) Uani 1 1 d . . . . .
S1 S 0.3043(7) 0.3802(7) 0.2231(3) 0.192(4) Uani 1 1 d . U . . .
Ti1 Ti 0.05457(9) 0.17540(9) 0.00919(5) 0.0377(4) Uani 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
C1 O2 1.207(11) . ?
C1 O1 1.294(11) . ?
C1 C2 1.460(15) . ?
C2 C7 1.407(14) . ?
C2 C3 1.394(13) . ?
C3 O3 1.367(10) . ?
C3 C4 1.393(15) . ?
C4 C5 1.343(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.34(2) . ?
C6 S1 1.807(11) . ?
C7 H7 0.9300 . ?
C8 N1 1.295(14) . ?
C8 C9 1.399(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.32(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.50(3) . ?
C11 C18 1.453(13) . ?
C12 C13 1.22(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.417(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.32(2) . ?
C14 C19 1.445(16) . ?
C15 C16 1.363(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(15) . ?
C16 H16 0.9300 . ?
C17 N2 1.309(13) . ?
C17 H17 0.9300 . ?
C18 N1 1.351(15) . ?
C18 C19 1.407(16) . ?
C19 N2 1.388(11) . ?
N1 Ti1 2.274(7) . ?
N2 Ti1 2.193(7) . ?
O1 Ti1 2.026(5) . ?
O2 H2 0.8200 . ?
O3 Ti1 1.869(5) . ?
O4 S1 1.32(2) . ?
O5 S1 1.26(3) . ?
O5 O6 1.91(4) . ?
O6 S1 1.51(3) . ?
O7 Ti1 1.763(5) . ?
O7 Ti1 1.838(5) 3 ?

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 C1 O1 119.0(10) . . ?
O2 C1 C2 122.3(9) . . ?
O1 C1 C2 118.7(7) . . ?
C7 C2 C3 116.7(10) . . ?
C7 C2 C1 119.6(9) . . ?
C3 C2 C1 123.7(8) . . ?
O3 C3 C4 116.6(8) . . ?
O3 C3 C2 122.6(8) . . ?
C4 C3 C2 120.8(8) . . ?
C5 C4 C3 118.3(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 C4 122.6(12) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.5(10) . . ?
C5 C6 S1 119.9(12) . . ?
C7 C6 S1 119.5(12) . . ?
C6 C7 C2 121.1(11) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C9 122.1(14) . . ?
N1 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 119.5(14) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 123.8(11) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 133.5(13) . . ?
C10 C11 C18 112.6(14) . . ?
C12 C11 C18 113.9(14) . . ?
C13 C12 C11 126.3(13) . . ?
C13 C12 H12 116.9 . . ?
C11 C12 H12 116.9 . . ?
C12 C13 C14 123.6(16) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 126.2(13) . . ?
C15 C14 C19 119.1(10) . . ?
C13 C14 C19 114.7(13) . . ?
C16 C15 C14 121.3(12) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 117.7(12) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N2 C17 C16 125.2(11) . . ?
N2 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
N1 C18 C19 118.9(7) . . ?
N1 C18 C11 123.5(12) . . ?
C19 C18 C11 117.6(11) . . ?
C18 C19 N2 115.7(8) . . ?
C18 C19 C14 123.9(9) . . ?
N2 C19 C14 120.3(10) . . ?
C8 N1 C18 118.5(9) . . ?
C8 N1 Ti1 126.9(8) . . ?
C18 N1 Ti1 114.2(7) . . ?
C17 N2 C19 116.3(8) . . ?
C17 N2 Ti1 125.6(6) . . ?
C19 N2 Ti1 117.2(6) . . ?
C1 O1 Ti1 134.5(6) . . ?
C1 O2 H2 109.5 . . ?
C3 O3 Ti1 134.3(5) . . ?
S1 O5 O6 52.4(17) . . ?
S1 O6 O5 41.4(13) . . ?
Ti1 O7 Ti1 161.5(3) . 3 ?
O5 S1 O4 137.2(17) . . ?
O5 S1 O6 86(2) . . ?
O4 S1 O6 100(3) . . ?
O5 S1 C6 110.7(12) . . ?
O4 S1 C6 108.8(12) . . ?
O6 S1 C6 103.1(13) . . ?
O7 Ti1 O7 99.8(3) . 4 ?
O7 Ti1 O3 105.8(3) . . ?
O7 Ti1 O3 94.3(2) 4 . ?
O7 Ti1 O1 93.1(2) . . ?
O7 Ti1 O1 166.6(2) 4 . ?
O3 Ti1 O1 85.4(3) . . ?
O7 Ti1 N2 88.9(3) . . ?
O7 Ti1 N2 90.1(3) 4 . ?
O3 Ti1 N2 163.7(3) . . ?
O1 Ti1 N2 86.7(3) . . ?
O7 Ti1 N1 162.0(3) . . ?
O7 Ti1 N1 82.9(2) 4 . ?
O3 Ti1 N1 91.7(3) . . ?
O1 Ti1 N1 83.8(2) . . ?
N2 Ti1 N1 73.2(3) . . ?

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
O2 C1 C2 C7 4.5(14) . . . . ?
O1 C1 C2 C7 -173.5(9) . . . . ?
O2 C1 C2 C3 -174.6(9) . . . . ?
O1 C1 C2 C3 7.3(12) . . . . ?
C7 C2 C3 O3 -178.2(9) . . . . ?
C1 C2 C3 O3 0.9(13) . . . . ?
C7 C2 C3 C4 1.7(14) . . . . ?
C1 C2 C3 C4 -179.1(9) . . . . ?
O3 C3 C4 C5 -179.5(11) . . . . ?
C2 C3 C4 C5 0.6(16) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 S1 177.7(13) . . . . ?
C5 C6 C7 C2 1(2) . . . . ?
S1 C6 C7 C2 -175.2(10) . . . . ?
C3 C2 C7 C6 -2.7(17) . . . . ?
C1 C2 C7 C6 178.1(12) . . . . ?
N1 C8 C9 C10 1.6(18) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 -178.6(14) . . . . ?
C9 C10 C11 C18 0.3(17) . . . . ?
C10 C11 C12 C13 -178.7(16) . . . . ?
C18 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 177.0(17) . . . . ?
C12 C13 C14 C19 -2(2) . . . . ?
C13 C14 C15 C16 -179.4(13) . . . . ?
C19 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 N2 1(2) . . . . ?
C10 C11 C18 N1 0.4(13) . . . . ?
C12 C11 C18 N1 179.6(9) . . . . ?
C10 C11 C18 C19 179.2(9) . . . . ?
C12 C11 C18 C19 -1.7(12) . . . . ?
N1 C18 C19 N2 -0.3(11) . . . . ?
C11 C18 C19 N2 -179.1(8) . . . . ?
N1 C18 C19 C14 178.2(8) . . . . ?
C11 C18 C19 C14 -0.7(13) . . . . ?
C15 C14 C19 C18 -176.5(11) . . . . ?
C13 C14 C19 C18 2.5(15) . . . . ?
C15 C14 C19 N2 1.9(16) . . . . ?
C13 C14 C19 N2 -179.1(10) . . . . ?
C9 C8 N1 C18 -0.9(14) . . . . ?
C9 C8 N1 Ti1 -173.0(8) . . . . ?
C19 C18 N1 C8 -178.9(8) . . . . ?
C11 C18 N1 C8 -0.1(12) . . . . ?
C19 C18 N1 Ti1 -5.8(9) . . . . ?
C11 C18 N1 Ti1 173.0(6) . . . . ?
C16 C17 N2 C19 0.7(17) . . . . ?
C16 C17 N2 Ti1 169.7(10) . . . . ?
C18 C19 N2 C17 176.6(9) . . . . ?
C14 C19 N2 C17 -1.9(14) . . . . ?
C18 C19 N2 Ti1 6.6(10) . . . . ?
C14 C19 N2 Ti1 -171.9(7) . . . . ?
O2 C1 O1 Ti1 170.1(6) . . . . ?
C2 C1 O1 Ti1 -11.8(12) . . . . ?
C4 C3 O3 Ti1 173.9(7) . . . . ?
C2 C3 O3 Ti1 -6.2(13) . . . . ?
O6 O5 S1 O4 101(3) . . . . ?
O6 O5 S1 C6 -102.6(17) . . . . ?
O5 O6 S1 O4 -137.4(16) . . . . ?
O5 O6 S1 C6 110.3(13) . . . . ?
C5 C6 S1 O5 -165(2) . . . . ?
C7 C6 S1 O5 11(3) . . . . ?
C5 C6 S1 O4 -2(3) . . . . ?
C7 C6 S1 O4 174(2) . . . . ?
C5 C6 S1 O6 104(3) . . . . ?
C7 C6 S1 O6 -80(3) . . . . ?
Ti1 O7 Ti1 O7 -58.9(9) 3 . . 4 ?
Ti1 O7 Ti1 O3 38.4(11) 3 . . . ?
Ti1 O7 Ti1 O1 124.5(10) 3 . . . ?
Ti1 O7 Ti1 N2 -148.8(10) 3 . . . ?
Ti1 O7 Ti1 N1 -156.0(8) 3 . . . ?
C3 O3 Ti1 O7 94.8(8) . . . . ?
C3 O3 Ti1 O7 -163.7(8) . . . 4 ?
C3 O3 Ti1 O1 2.9(8) . . . . ?
C3 O3 Ti1 N2 -58.6(14) . . . . ?
C3 O3 Ti1 N1 -80.8(8) . . . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.144



