# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_4_C312_sq
_database_code_depnum_ccdc_archive 'CCDC 1852035'
_audit_update_record             
;
2018-09-09 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 O6 Rh S2 Ti, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C26.25 H23.50 Cl0.50 O6 Rh S2 Ti'
_chemical_formula_weight         667.60

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1284(4)
_cell_length_b                   15.5849(9)
_cell_length_c                   21.5096(12)
_cell_angle_alpha                90.483(4)
_cell_angle_beta                 92.381(3)
_cell_angle_gamma                90.819(3)
_cell_volume                     2722.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    521
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      11.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47052
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9596
_reflns_number_gt                7254
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'


_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)+(0.0063P)²+35.0403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9596
_refine_ls_number_parameters     847
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.116
_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
Rh1 Rh 0.39541(7) 0.43240(4) 0.54277(3) 0.02254(16) Uani 1 1 d . . . . .
Rh2 Rh 1.09504(8) 0.93537(4) 0.95412(3) 0.02560(17) Uani 1 1 d . . . . .
Ti1 Ti 0.56419(16) 0.32644(9) 0.65098(6) 0.0198(3) Uani 1 1 d . . . . .
Ti2 Ti 0.92358(17) 0.82623(10) 0.84729(7) 0.0281(4) Uani 1 1 d . . . . .
S1 S 0.5703(2) 0.48356(12) 0.62483(9) 0.0242(4) Uani 1 1 d . . . . .
S2 S 0.6240(2) 0.34325(12) 0.53842(9) 0.0235(4) Uani 1 1 d . . . . .
S3 S 0.9150(2) 0.98391(13) 0.87382(10) 0.0273(5) Uani 1 1 d . . . . .
S4 S 0.8653(3) 0.84409(14) 0.96009(12) 0.0394(6) Uani 1 1 d . . . . .
O1 O 0.3990(7) 0.3638(3) 0.7034(3) 0.0276(13) Uani 1 1 d . . . . .
O2 O 0.2210(7) 0.3992(4) 0.7740(3) 0.0343(14) Uani 1 1 d . . . . .
O3 O 0.4340(6) 0.2336(3) 0.6197(2) 0.0240(12) Uani 1 1 d . . . . .
O4A O 0.233(2) 0.1516(11) 0.5753(7) 0.044(4) Uani 0.512(9) 1 d . . P A 1
O7A O 1.2469(17) 0.6506(11) 0.9199(8) 0.053(5) Uani 0.512(9) 1 d D . P A 1
O4 O 0.303(2) 0.1131(10) 0.5875(8) 0.042(4) Uani 0.488(9) 1 d . . P A 2
O7 O 1.175(3) 0.6166(8) 0.9064(10) 0.058(6) Uani 0.488(9) 1 d D . P A 2
O5 O 0.1889(8) 0.3292(4) 0.4480(3) 0.0441(16) Uani 1 1 d . . . . .
O6 O 0.1176(7) 0.5515(4) 0.5709(3) 0.0462(18) Uani 1 1 d . . . . .
O8 O 1.0565(7) 0.7363(3) 0.8783(3) 0.0294(13) Uani 1 1 d . . . . .
O9 O 1.0895(7) 0.8657(3) 0.7948(2) 0.0298(13) Uani 1 1 d . . . . .
O10 O 1.2734(8) 0.9039(4) 0.7267(3) 0.0414(16) Uani 1 1 d . . . . .
O11 O 1.3068(9) 0.8349(4) 1.0447(3) 0.0482(17) Uani 1 1 d . . . . .
O12 O 1.3725(7) 1.0546(4) 0.9203(3) 0.0451(17) Uani 1 1 d . . . . .
C1 C 0.3232(9) 0.4207(5) 0.7376(3) 0.0221(17) Uani 1 1 d . . . . .
C2 C 0.3666(8) 0.5132(5) 0.7278(3) 0.0196(16) Uani 1 1 d . . . . .
C3 C 0.3004(9) 0.5716(5) 0.7703(4) 0.0261(18) Uani 1 1 d . . . . .
H3 H 0.2401 0.5504 0.8039 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3221(10) 0.6588(5) 0.7636(4) 0.0302(19) Uani 1 1 d . . . . .
H4 H 0.2747 0.6973 0.7920 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4821(10) 0.6339(5) 0.6744(4) 0.0263(18) Uani 1 1 d . . . . .
H6 H 0.5445 0.6558 0.6415 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4124(10) 0.6906(5) 0.7156(4) 0.0286(19) Uani 1 1 d . . . . .
H5 H 0.4267 0.7508 0.7108 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4623(9) 0.5458(5) 0.6804(4) 0.0231(17) Uani 1 1 d . . . . .
C8 C 0.3781(11) 0.1806(6) 0.5740(4) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.4741(10) 0.1795(5) 0.5164(4) 0.0260(18) Uani 1 1 d . . . . .
C10 C 0.4510(11) 0.1060(6) 0.4782(4) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.3740 0.0628 0.4891 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5397(12) 0.0959(6) 0.4246(4) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.5231 0.0462 0.3990 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6533(12) 0.1593(6) 0.4087(4) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.7176 0.1517 0.3732 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6723(10) 0.2332(5) 0.4445(4) 0.0288(19) Uani 1 1 d . . . . .
H13 H 0.7464 0.2771 0.4325 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5832(10) 0.2441(5) 0.4985(4) 0.0242(17) Uani 1 1 d . . . . .
C15 C 0.2663(10) 0.3688(6) 0.4828(4) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.2246(11) 0.5075(5) 0.5596(4) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.7756(9) 0.2279(4) 0.6749(3) 0.024(4) Uani 0.512(9) 1 d G U P A 1
C18 C 0.6857(9) 0.2402(5) 0.7294(3) 0.030(5) Uani 0.512(9) 1 d G U P A 1
C19 C 0.7120(9) 0.3262(5) 0.7501(4) 0.030(3) Uani 0.512(9) 1 d G U P A 1
C20 C 0.8180(9) 0.3672(5) 0.7083(4) 0.035(4) Uani 0.512(9) 1 d G U P A 1
C21 C 0.8573(9) 0.3065(5) 0.6619(4) 0.030(4) Uani 0.512(9) 1 d G U P A 1
C22 C 0.7828(14) 0.1459(6) 0.6374(5) 0.036(4) Uani 0.512(9) 1 d G U P A 1
H22A H 0.8680 0.1090 0.6558 0.054 Uiso 0.512(9) 1 calc R U P A 1
H22B H 0.8094 0.1594 0.5945 0.054 Uiso 0.512(9) 1 calc R U P A 1
H22C H 0.6759 0.1161 0.6375 0.054 Uiso 0.512(9) 1 calc R U P A 1
C23 C 0.5808(13) 0.1734(6) 0.7600(5) 0.032(4) Uani 0.512(9) 1 d G U P A 1
H23A H 0.5467 0.1290 0.7294 0.048 Uiso 0.512(9) 1 calc R U P A 1
H23B H 0.4830 0.2006 0.7761 0.048 Uiso 0.512(9) 1 calc R U P A 1
H23C H 0.6445 0.1472 0.7944 0.048 Uiso 0.512(9) 1 calc R U P A 1
C24 C 0.6398(14) 0.3670(7) 0.8065(5) 0.043(5) Uani 0.512(9) 1 d G U P A 1
H24A H 0.7087 0.3539 0.8436 0.065 Uiso 0.512(9) 1 calc R U P A 1
H24B H 0.5282 0.3442 0.8115 0.065 Uiso 0.512(9) 1 calc R U P A 1
H24C H 0.6357 0.4293 0.8011 0.065 Uiso 0.512(9) 1 calc R U P A 1
C25 C 0.8784(13) 0.4592(6) 0.7126(6) 0.043(5) Uani 0.512(9) 1 d G U P A 1
H25A H 0.7895 0.4957 0.7262 0.064 Uiso 0.512(9) 1 calc R U P A 1
H25B H 0.9127 0.4778 0.6716 0.064 Uiso 0.512(9) 1 calc R U P A 1
H25C H 0.9722 0.4636 0.7426 0.064 Uiso 0.512(9) 1 calc R U P A 1
C26 C 0.9668(13) 0.3225(7) 0.6081(5) 0.044(5) Uani 0.512(9) 1 d G U P A 1
H26A H 1.0822 0.3239 0.6232 0.066 Uiso 0.512(9) 1 calc R U P A 1
H26B H 0.9392 0.3777 0.5890 0.066 Uiso 0.512(9) 1 calc R U P A 1
H26C H 0.9501 0.2765 0.5771 0.066 Uiso 0.512(9) 1 calc R U P A 1
C17A C 0.724(2) 0.2153(12) 0.6900(10) 0.030(3) Uani 0.488(9) 1 d . U P A 2
C18A C 0.691(2) 0.2676(15) 0.7404(9) 0.028(4) Uani 0.488(9) 1 d . U P A 2
C19A C 0.774(2) 0.3476(11) 0.7298(8) 0.023(3) Uani 0.488(9) 1 d . U P A 2
C20A C 0.8549(19) 0.3412(12) 0.6745(8) 0.021(3) Uani 0.488(9) 1 d . U P A 2
C21A C 0.831(2) 0.2584(12) 0.6511(9) 0.029(3) Uani 0.488(9) 1 d . U P A 2
C22A C 0.677(2) 0.1197(12) 0.6842(11) 0.050(5) Uani 0.488(9) 1 d . U P A 2
H22D H 0.6827 0.0936 0.7256 0.075 Uiso 0.488(9) 1 calc R U P A 2
H22E H 0.7548 0.0909 0.6575 0.075 Uiso 0.488(9) 1 calc R U P A 2
H22F H 0.5655 0.1133 0.6659 0.075 Uiso 0.488(9) 1 calc R U P A 2
C23A C 0.594(2) 0.2461(15) 0.7965(10) 0.050(5) Uani 0.488(9) 1 d . U P A 2
H23D H 0.5079 0.2034 0.7849 0.074 Uiso 0.488(9) 1 calc R U P A 2
H23E H 0.5425 0.2981 0.8121 0.074 Uiso 0.488(9) 1 calc R U P A 2
H23F H 0.6676 0.2227 0.8291 0.074 Uiso 0.488(9) 1 calc R U P A 2
C24A C 0.775(2) 0.4233(12) 0.7740(8) 0.036(4) Uani 0.488(9) 1 d . U P A 2
H24D H 0.8843 0.4301 0.7944 0.053 Uiso 0.488(9) 1 calc R U P A 2
H24E H 0.6931 0.4136 0.8056 0.053 Uiso 0.488(9) 1 calc R U P A 2
H24F H 0.7474 0.4755 0.7509 0.053 Uiso 0.488(9) 1 calc R U P A 2
C25A C 0.9671(19) 0.4056(11) 0.6448(8) 0.029(4) Uani 0.488(9) 1 d . U P A 2
H25D H 0.9809 0.4563 0.6718 0.043 Uiso 0.488(9) 1 calc R U P A 2
H25E H 0.9186 0.4224 0.6043 0.043 Uiso 0.488(9) 1 calc R U P A 2
H25F H 1.0746 0.3797 0.6390 0.043 Uiso 0.488(9) 1 calc R U P A 2
C26A C 0.912(2) 0.2184(13) 0.5970(9) 0.040(4) Uani 0.488(9) 1 d . U P A 2
H26D H 0.9789 0.2618 0.5765 0.060 Uiso 0.488(9) 1 calc R U P A 2
H26E H 0.8280 0.1952 0.5673 0.060 Uiso 0.488(9) 1 calc R U P A 2
H26F H 0.9832 0.1719 0.6119 0.060 Uiso 0.488(9) 1 calc R U P A 2
C31 C 1.1636(10) 0.9243(6) 0.7622(4) 0.0303(19) Uani 1 1 d . . . . .
C32 C 1.1175(9) 1.0156(5) 0.7705(4) 0.0257(18) Uani 1 1 d . . . . .
C33 C 1.1851(11) 1.0744(6) 0.7303(4) 0.033(2) Uani 1 1 d . . . . .
H33 H 1.2512 1.0541 0.6980 0.040 Uiso 1 1 calc R U . . .
C34 C 1.1595(10) 1.1613(6) 0.7357(4) 0.032(2) Uani 1 1 d . . . . .
H34 H 1.2049 1.1999 0.7068 0.039 Uiso 1 1 calc R U . . .
C35 C 1.0681(10) 1.1920(5) 0.7831(4) 0.0299(19) Uani 1 1 d . . . . .
H35 H 1.0540 1.2520 0.7884 0.036 Uiso 1 1 calc R U . . .
C36 C 0.9962(10) 1.1345(5) 0.8236(4) 0.0298(19) Uani 1 1 d . . . . .
H36 H 0.9297 1.1556 0.8554 0.036 Uiso 1 1 calc R U . . .
C37 C 1.0200(9) 1.0475(5) 0.8181(4) 0.0234(17) Uani 1 1 d . . . . .
C38 C 1.1061(14) 0.6832(6) 0.9214(5) 0.059(3) Uani 1 1 d D U . . .
C39 C 1.0132(13) 0.6829(6) 0.9813(4) 0.046(2) Uani 1 1 d . U . . .
C40 C 1.0347(15) 0.6098(6) 1.0180(4) 0.052(3) Uani 1 1 d . U . . .
H40 H 1.1095 0.5667 1.0065 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9457(14) 0.6008(7) 1.0714(4) 0.052(2) Uani 1 1 d . U . . .
H41 H 0.9591 0.5508 1.0961 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8401(14) 0.6623(7) 1.0890(5) 0.055(2) Uani 1 1 d . U . . .
H42 H 0.7802 0.6548 1.1256 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8192(13) 0.7353(7) 1.0542(4) 0.049(2) Uani 1 1 d . U . . .
H43 H 0.7455 0.7782 1.0669 0.059 Uiso 1 1 calc R U . . .
C44 C 0.9076(13) 0.7463(6) 0.9995(4) 0.043(2) Uani 1 1 d . U . . .
C45 C 1.2253(12) 0.8747(6) 1.0115(4) 0.036(2) Uani 1 1 d . . . . .
C46 C 1.2684(10) 1.0102(5) 0.9348(4) 0.031(2) Uani 1 1 d . . . . .
C47 C 0.7893(10) 0.7507(5) 0.7687(4) 0.034(7) Uani 0.502(9) 1 d G U P B 1
C48 C 0.7125(9) 0.8313(5) 0.7745(4) 0.030(4) Uani 0.502(9) 1 d G U P B 1
C49 C 0.6267(9) 0.8314(5) 0.8305(3) 0.030(5) Uani 0.502(9) 1 d G U P B 1
C50 C 0.6505(9) 0.7508(5) 0.8594(3) 0.031(3) Uani 0.502(9) 1 d G U P B 1
C51 C 0.7510(10) 0.7010(5) 0.8212(4) 0.034(4) Uani 0.502(9) 1 d G U P B 1
C52 C 0.8934(15) 0.7227(8) 0.7161(5) 0.045(5) Uani 0.502(9) 1 d G U P B 1
H52A H 0.9631 0.6751 0.7297 0.067 Uiso 0.502(9) 1 calc R U P B 1
H52B H 0.9631 0.7709 0.7036 0.067 Uiso 0.502(9) 1 calc R U P B 1
H52C H 0.8218 0.7040 0.6806 0.067 Uiso 0.502(9) 1 calc R U P B 1
C53 C 0.7206(15) 0.9040(7) 0.7290(5) 0.045(5) Uani 0.502(9) 1 d G U P B 1
H53A H 0.6346 0.8959 0.6961 0.067 Uiso 0.502(9) 1 calc R U P B 1
H53B H 0.8288 0.9051 0.7105 0.067 Uiso 0.502(9) 1 calc R U P B 1
H53C H 0.7037 0.9585 0.7508 0.067 Uiso 0.502(9) 1 calc R U P B 1
C54 C 0.5276(14) 0.9043(7) 0.8550(5) 0.033(4) Uani 0.502(9) 1 d G U P B 1
H54A H 0.5506 0.9564 0.8315 0.049 Uiso 0.502(9) 1 calc R U P B 1
H54B H 0.5578 0.9141 0.8991 0.049 Uiso 0.502(9) 1 calc R U P B 1
H54C H 0.4100 0.8897 0.8504 0.049 Uiso 0.502(9) 1 calc R U P B 1
C55 C 0.5812(14) 0.7231(7) 0.9200(5) 0.041(4) Uani 0.502(9) 1 d G U P B 1
H55A H 0.6488 0.6773 0.9381 0.062 Uiso 0.502(9) 1 calc R U P B 1
H55B H 0.4680 0.7018 0.9126 0.062 Uiso 0.502(9) 1 calc R U P B 1
H55C H 0.5816 0.7721 0.9489 0.062 Uiso 0.502(9) 1 calc R U P B 1
C56 C 0.8073(15) 0.6109(7) 0.8342(5) 0.047(5) Uani 0.502(9) 1 d G U P B 1
H56A H 0.7288 0.5698 0.8143 0.070 Uiso 0.502(9) 1 calc R U P B 1
H56B H 0.8134 0.6015 0.8792 0.070 Uiso 0.502(9) 1 calc R U P B 1
H56C H 0.9163 0.6028 0.8174 0.070 Uiso 0.502(9) 1 calc R U P B 1
C47A C 0.809(2) 0.7359(12) 0.7661(8) 0.019(4) Uani 0.498(9) 1 d . U P B 2
C48A C 0.7941(18) 0.8194(10) 0.7405(8) 0.028(3) Uani 0.498(9) 1 d . U P B 2
C49A C 0.687(2) 0.8668(11) 0.7792(9) 0.030(4) Uani 0.498(9) 1 d . U P B 2
C50A C 0.637(2) 0.8110(13) 0.8262(10) 0.034(5) Uani 0.498(9) 1 d . U P B 2
C51A C 0.712(2) 0.7310(11) 0.8179(9) 0.028(4) Uani 0.498(9) 1 d . U P B 2
C53A C 0.866(2) 0.8533(13) 0.6808(9) 0.040(4) Uani 0.498(9) 1 d . U P B 2
H53D H 0.9673 0.8230 0.6726 0.061 Uiso 0.498(9) 1 calc R U P B 2
H53E H 0.8895 0.9148 0.6855 0.061 Uiso 0.498(9) 1 calc R U P B 2
H53F H 0.7856 0.8438 0.6460 0.061 Uiso 0.498(9) 1 calc R U P B 2
C54A C 0.621(2) 0.9536(11) 0.7633(10) 0.042(5) Uani 0.498(9) 1 d . U P B 2
H54D H 0.5252 0.9471 0.7343 0.063 Uiso 0.498(9) 1 calc R U P B 2
H54E H 0.7064 0.9878 0.7438 0.063 Uiso 0.498(9) 1 calc R U P B 2
H54F H 0.5879 0.9826 0.8013 0.063 Uiso 0.498(9) 1 calc R U P B 2
C55A C 0.502(2) 0.8305(12) 0.8706(9) 0.040(5) Uani 0.498(9) 1 d . U P B 2
H55D H 0.5082 0.7903 0.9054 0.061 Uiso 0.498(9) 1 calc R U P B 2
H55E H 0.3943 0.8245 0.8487 0.061 Uiso 0.498(9) 1 calc R U P B 2
H55F H 0.5164 0.8893 0.8866 0.061 Uiso 0.498(9) 1 calc R U P B 2
C56A C 0.681(2) 0.6520(11) 0.8548(8) 0.035(4) Uani 0.498(9) 1 d . U P B 2
H56D H 0.5929 0.6176 0.8337 0.053 Uiso 0.498(9) 1 calc R U P B 2
H56E H 0.6465 0.6685 0.8964 0.053 Uiso 0.498(9) 1 calc R U P B 2
H56F H 0.7812 0.6183 0.8585 0.053 Uiso 0.498(9) 1 calc R U P B 2
C52A C 0.910(2) 0.6664(13) 0.7361(11) 0.044(6) Uani 0.498(9) 1 d . . P B 2
H52D H 0.9456 0.6249 0.7678 0.065 Uiso 0.498(9) 1 calc R U P B 2
H52E H 1.0076 0.6928 0.7181 0.065 Uiso 0.498(9) 1 calc R U P B 2
H52F H 0.8435 0.6370 0.7033 0.065 Uiso 0.498(9) 1 calc R U P B 2
Cl1 Cl 0.5578(11) 0.4395(7) 0.9404(5) 0.092(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.4790(10) 0.5155(5) 1.0621(4) 0.065(2) Uani 0.5 1 d D . P . .
C71 C 0.542(3) 0.5338(15) 0.9889(9) 0.068(7) Uiso 0.5 1 d D . P . .
H71A H 0.4830 0.5889 0.9879 0.081 Uiso 0.5 1 calc R U P . .
H71B H 0.6575 0.5405 1.0053 0.081 Uiso 0.5 1 calc R U P . .


_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
Rh1 C16 1.874(9) . ?
Rh1 C15 1.893(10) . ?
Rh1 S2 2.340(2) . ?
Rh1 S1 2.347(2) . ?
Rh1 Ti1 3.1450(15) . ?
Rh2 C45 1.865(11) . ?
Rh2 C46 1.878(9) . ?
Rh2 S4 2.340(2) . ?
Rh2 S3 2.354(2) . ?
Rh2 Ti2 3.1171(16) . ?
Ti1 O3 1.883(5) . ?
Ti1 O1 1.884(5) . ?
Ti1 C17A 2.320(18) . ?
Ti1 C18A 2.344(17) . ?
Ti1 C18 2.360(8) . ?
Ti1 C17 2.364(7) . ?
Ti1 C19A 2.370(16) . ?
Ti1 C19 2.403(8) . ?
Ti1 C20A 2.403(16) . ?
Ti1 C21 2.409(7) . ?
Ti1 C21A 2.426(17) . ?
Ti1 C20 2.433(7) . ?
Ti2 O8 1.891(6) . ?
Ti2 O9 1.894(6) . ?
Ti2 C48 2.277(8) . ?
Ti2 C47 2.283(8) . ?
Ti2 C51A 2.317(18) . ?
Ti2 C50A 2.37(2) . ?
Ti2 C47A 2.386(17) . ?
Ti2 C49 2.427(7) . ?
Ti2 C51 2.435(8) . ?
Ti2 C49A 2.463(18) . ?
Ti2 C48A 2.487(18) . ?
Ti2 S4 2.505(3) . ?
S1 C7 1.798(8) . ?
S2 C14 1.781(8) . ?
S3 C37 1.797(8) . ?
S4 C44 1.780(10) . ?
O1 C1 1.322(9) . ?
O2 C1 1.212(9) . ?
O3 C8 1.341(10) . ?
O4A C8 1.255(17) . ?
O7A C38 1.260(9) . ?
O4 C8 1.252(17) . ?
O7 C38 1.235(9) . ?
O5 C15 1.132(11) . ?
O6 C16 1.148(10) . ?
O8 C38 1.302(11) . ?
O9 C31 1.311(10) . ?
O10 C31 1.242(10) . ?
O11 C45 1.146(11) . ?
O12 C46 1.141(10) . ?
C1 C2 1.499(11) . ?
C2 C7 1.403(10) . ?
C2 C3 1.410(11) . ?
C3 C4 1.379(11) . ?
C4 C5 1.382(11) . ?
C6 C7 1.386(11) . ?
C6 C5 1.389(11) . ?
C8 C9 1.491(11) . ?
C9 C14 1.399(11) . ?
C9 C10 1.410(12) . ?
C10 C11 1.395(12) . ?
C11 C12 1.398(13) . ?
C12 C13 1.384(12) . ?
C13 C14 1.404(11) . ?
C17 C21 1.420(4) . ?
C17 C18 1.420(4) . ?
C17 C22 1.509(4) . ?
C18 C19 1.420(4) . ?
C18 C23 1.509(4) . ?
C19 C20 1.420(4) . ?
C19 C24 1.509(4) . ?
C20 C21 1.420(4) . ?
C20 C25 1.509(4) . ?
C21 C26 1.509(4) . ?
C17A C18A 1.39(3) . ?
C17A C21A 1.40(3) . ?
C17A C22A 1.53(3) . ?
C18A C19A 1.43(3) . ?
C18A C23A 1.51(3) . ?
C19A C20A 1.39(3) . ?
C19A C24A 1.51(3) . ?
C20A C21A 1.39(3) . ?
C20A C25A 1.51(2) . ?
C21A C26A 1.50(3) . ?
C31 C32 1.488(12) . ?
C32 C33 1.388(11) . ?
C32 C37 1.412(11) . ?
C33 C34 1.378(12) . ?
C34 C35 1.373(12) . ?
C35 C36 1.393(11) . ?
C36 C37 1.377(11) . ?
C38 C39 1.521(12) . ?
C39 C44 1.383(14) . ?
C39 C40 1.401(13) . ?
C40 C41 1.390(13) . ?
C41 C42 1.357(16) . ?
C42 C43 1.376(15) . ?
C43 C44 1.415(11) . ?
C47 C51 1.417(4) . ?
C47 C48 1.417(4) . ?
C47 C52 1.507(4) . ?
C48 C49 1.417(4) . ?
C48 C53 1.507(4) . ?
C49 C50 1.417(4) . ?
C49 C54 1.507(4) . ?
C50 C51 1.417(4) . ?
C50 C55 1.507(4) . ?
C51 C56 1.507(4) . ?
C47A C51A 1.39(2) . ?
C47A C48A 1.42(2) . ?
C47A C52A 1.53(3) . ?
C48A C49A 1.44(2) . ?
C48A C53A 1.53(2) . ?
C49A C50A 1.41(3) . ?
C49A C54A 1.50(2) . ?
C50A C51A 1.41(3) . ?
C50A C55A 1.52(2) . ?
C51A C56A 1.50(2) . ?
Cl1 Cl2 0.768(9) 2_667 ?
Cl1 C71 1.80(2) 2_667 ?
Cl1 C71 1.804(18) . ?
Cl2 Cl1 0.768(9) 2_667 ?
Cl2 C71 1.34(2) 2_667 ?
Cl2 C71 1.701(18) . ?
C71 Cl2 1.34(2) 2_667 ?
C71 C71 1.35(5) 2_667 ?
C71 Cl1 1.80(2) 2_667 ?

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
C16 Rh1 C15 93.5(4) . . ?
C16 Rh1 S2 170.7(3) . . ?
C15 Rh1 S2 94.8(3) . . ?
C16 Rh1 S1 94.6(3) . . ?
C15 Rh1 S1 168.3(3) . . ?
S2 Rh1 S1 76.68(7) . . ?
C16 Rh1 Ti1 120.1(3) . . ?
C15 Rh1 Ti1 116.3(3) . . ?
S2 Rh1 Ti1 51.83(5) . . ?
S1 Rh1 Ti1 52.13(5) . . ?
C45 Rh2 C46 93.1(4) . . ?
C45 Rh2 S4 94.9(3) . . ?
C46 Rh2 S4 170.2(3) . . ?
C45 Rh2 S3 168.3(3) . . ?
C46 Rh2 S3 94.7(3) . . ?
S4 Rh2 S3 76.59(9) . . ?
C45 Rh2 Ti2 115.8(3) . . ?
C46 Rh2 Ti2 118.7(3) . . ?
S4 Rh2 Ti2 52.33(6) . . ?
S3 Rh2 Ti2 52.65(6) . . ?
O3 Ti1 O1 92.7(2) . . ?
O3 Ti1 C17A 81.5(5) . . ?
O1 Ti1 C17A 115.0(6) . . ?
O3 Ti1 C18A 102.0(6) . . ?
O1 Ti1 C18A 86.3(5) . . ?
C17A Ti1 C18A 34.6(8) . . ?
O3 Ti1 C18 91.5(2) . . ?
O1 Ti1 C18 92.5(2) . . ?
O3 Ti1 C17 88.2(2) . . ?
O1 Ti1 C17 127.4(2) . . ?
C18 Ti1 C17 34.98(12) . . ?
O3 Ti1 C19A 136.5(5) . . ?
O1 Ti1 C19A 92.4(5) . . ?
C17A Ti1 C19A 57.3(6) . . ?
C18A Ti1 C19A 35.4(7) . . ?
O3 Ti1 C19 123.9(2) . . ?
O1 Ti1 C19 79.4(2) . . ?
C18 Ti1 C19 34.67(12) . . ?
C17 Ti1 C19 57.62(19) . . ?
O3 Ti1 C20A 132.0(5) . . ?
O1 Ti1 C20A 124.6(5) . . ?
C17A Ti1 C20A 57.0(6) . . ?
C18A Ti1 C20A 57.7(6) . . ?
C19A Ti1 C20A 33.8(6) . . ?
O3 Ti1 C21 117.7(2) . . ?
O1 Ti1 C21 135.5(3) . . ?
C18 Ti1 C21 57.58(19) . . ?
C17 Ti1 C21 34.59(13) . . ?
C19 Ti1 C21 57.03(19) . . ?
O3 Ti1 C21A 98.6(5) . . ?
O1 Ti1 C21A 143.1(5) . . ?
C17A Ti1 C21A 34.3(6) . . ?
C18A Ti1 C21A 57.1(7) . . ?
C19A Ti1 C21A 55.9(6) . . ?
C20A Ti1 C21A 33.4(7) . . ?
O3 Ti1 C20 144.9(2) . . ?
O1 Ti1 C20 103.3(3) . . ?
C18 Ti1 C20 57.26(19) . . ?
C17 Ti1 C20 57.20(19) . . ?
C19 Ti1 C20 34.14(12) . . ?
C21 Ti1 C20 34.09(12) . . ?
O8 Ti2 O9 92.3(2) . . ?
O8 Ti2 C48 133.1(3) . . ?
O9 Ti2 C48 96.2(3) . . ?
O8 Ti2 C47 97.5(3) . . ?
O9 Ti2 C47 92.8(3) . . ?
C48 Ti2 C47 36.22(15) . . ?
O8 Ti2 C51A 91.7(5) . . ?
O9 Ti2 C51A 125.1(5) . . ?
O8 Ti2 C50A 123.2(5) . . ?
O9 Ti2 C50A 129.3(5) . . ?
C51A Ti2 C50A 35.1(7) . . ?
O8 Ti2 C47A 91.4(5) . . ?
O9 Ti2 C47A 90.9(4) . . ?
C51A Ti2 C47A 34.3(6) . . ?
C50A Ti2 C47A 57.2(7) . . ?
O8 Ti2 C49 129.7(3) . . ?
O9 Ti2 C49 128.6(3) . . ?
C48 Ti2 C49 34.88(13) . . ?
C47 Ti2 C49 58.2(2) . . ?
O8 Ti2 C51 78.5(3) . . ?
O9 Ti2 C51 122.2(3) . . ?
C48 Ti2 C51 58.1(2) . . ?
C47 Ti2 C51 34.77(14) . . ?
C49 Ti2 C51 56.3(2) . . ?
O8 Ti2 C49A 146.7(5) . . ?
O9 Ti2 C49A 96.7(4) . . ?
C51A Ti2 C49A 57.1(6) . . ?
C50A Ti2 C49A 33.8(6) . . ?
C47A Ti2 C49A 56.6(7) . . ?
O8 Ti2 C48A 121.1(4) . . ?
O9 Ti2 C48A 75.1(4) . . ?
C51A Ti2 C48A 56.6(6) . . ?
C50A Ti2 C48A 56.3(6) . . ?
C47A Ti2 C48A 33.8(6) . . ?
C49A Ti2 C48A 33.8(6) . . ?
O8 Ti2 S4 82.32(18) . . ?
O9 Ti2 S4 135.39(19) . . ?
C48 Ti2 S4 119.6(2) . . ?
C47 Ti2 S4 131.8(2) . . ?
C51A Ti2 S4 99.4(5) . . ?
C50A Ti2 S4 88.3(5) . . ?
C47A Ti2 S4 133.3(4) . . ?
C49 Ti2 S4 84.95(19) . . ?
C51 Ti2 S4 100.2(2) . . ?
C49A Ti2 S4 111.8(4) . . ?
C48A Ti2 S4 143.9(4) . . ?
C7 S1 Rh1 112.2(3) . . ?
C7 S1 Ti1 111.4(3) . . ?
Rh1 S1 Ti1 80.48(7) . . ?
C14 S2 Rh1 114.1(3) . . ?
C14 S2 Ti1 109.3(3) . . ?
Rh1 S2 Ti1 80.89(7) . . ?
C37 S3 Rh2 112.1(3) . . ?
C37 S3 Ti2 111.5(3) . . ?
Rh2 S3 Ti2 79.42(8) . . ?
C44 S4 Rh2 113.7(4) . . ?
C44 S4 Ti2 109.2(3) . . ?
Rh2 S4 Ti2 80.00(7) . . ?
C1 O1 Ti1 154.7(5) . . ?
C8 O3 Ti1 152.8(5) . . ?
C38 O8 Ti2 153.1(5) . . ?
C31 O9 Ti2 153.5(5) . . ?
O2 C1 O1 121.7(7) . . ?
O2 C1 C2 121.6(7) . . ?
O1 C1 C2 116.7(6) . . ?
C7 C2 C3 118.4(7) . . ?
C7 C2 C1 126.1(7) . . ?
C3 C2 C1 115.5(6) . . ?
C4 C3 C2 120.9(7) . . ?
C3 C4 C5 120.3(8) . . ?
C7 C6 C5 121.3(7) . . ?
C4 C5 C6 119.4(8) . . ?
C6 C7 C2 119.6(7) . . ?
C6 C7 S1 114.3(6) . . ?
C2 C7 S1 126.1(6) . . ?
O4 C8 O3 119.3(11) . . ?
O4A C8 O3 118.8(10) . . ?
O4 C8 C9 117.5(10) . . ?
O4A C8 C9 122.6(10) . . ?
O3 C8 C9 116.3(7) . . ?
C14 C9 C10 119.0(7) . . ?
C14 C9 C8 125.4(7) . . ?
C10 C9 C8 115.6(7) . . ?
C11 C10 C9 120.9(9) . . ?
C10 C11 C12 119.5(8) . . ?
C13 C12 C11 120.1(8) . . ?
C12 C13 C14 120.8(8) . . ?
C9 C14 C13 119.7(7) . . ?
C9 C14 S2 126.1(6) . . ?
C13 C14 S2 114.2(6) . . ?
O5 C15 Rh1 178.3(8) . . ?
O6 C16 Rh1 177.8(7) . . ?
C21 C17 C18 108.0 . . ?
C21 C17 C22 126.0 . . ?
C18 C17 C22 126.0 . . ?
C21 C17 Ti1 74.5(2) . . ?
C18 C17 Ti1 72.3(2) . . ?
C22 C17 Ti1 119.1(2) . . ?
C17 C18 C19 108.0 . . ?
C17 C18 C23 126.0 . . ?
C19 C18 C23 126.0 . . ?
C17 C18 Ti1 72.7(2) . . ?
C19 C18 Ti1 74.3(2) . . ?
C23 C18 Ti1 118.9(2) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 C24 126.0 . . ?
C18 C19 C24 126.0 . . ?
C20 C19 Ti1 74.1(2) . . ?
C18 C19 Ti1 71.0(2) . . ?
C24 C19 Ti1 120.7(2) . . ?
C19 C20 C21 108.0 . . ?
C19 C20 C25 126.0 . . ?
C21 C20 C25 126.0 . . ?
C19 C20 Ti1 71.8(2) . . ?
C21 C20 Ti1 72.0(2) . . ?
C25 C20 Ti1 121.9(2) . . ?
C17 C21 C20 108.0 . . ?
C17 C21 C26 126.0 . . ?
C20 C21 C26 126.0 . . ?
C17 C21 Ti1 71.0(2) . . ?
C20 C21 Ti1 73.9(2) . . ?
C26 C21 Ti1 120.9(2) . . ?
C18A C17A C21A 109.5(19) . . ?
C18A C17A C22A 125.0(18) . . ?
C21A C17A C22A 125(2) . . ?
C18A C17A Ti1 73.6(11) . . ?
C21A C17A Ti1 77.0(10) . . ?
C22A C17A Ti1 124.9(12) . . ?
C17A C18A C19A 105.7(16) . . ?
C17A C18A C23A 128(2) . . ?
C19A C18A C23A 126(2) . . ?
C17A C18A Ti1 71.7(10) . . ?
C19A C18A Ti1 73.3(9) . . ?
C23A C18A Ti1 121.4(12) . . ?
C20A C19A C18A 108.7(17) . . ?
C20A C19A C24A 127.3(16) . . ?
C18A C19A C24A 124.0(17) . . ?
C20A C19A Ti1 74.4(9) . . ?
C18A C19A Ti1 71.3(9) . . ?
C24A C19A Ti1 122.1(11) . . ?
C19A C20A C21A 108.1(16) . . ?
C19A C20A C25A 129.3(18) . . ?
C21A C20A C25A 122.3(18) . . ?
C19A C20A Ti1 71.8(9) . . ?
C21A C20A Ti1 74.2(10) . . ?
C25A C20A Ti1 124.7(11) . . ?
C20A C21A C17A 107.7(19) . . ?
C20A C21A C26A 127.3(18) . . ?
C17A C21A C26A 124.8(19) . . ?
C20A C21A Ti1 72.4(10) . . ?
C17A C21A Ti1 68.7(11) . . ?
C26A C21A Ti1 127.6(12) . . ?
O10 C31 O9 120.4(8) . . ?
O10 C31 C32 121.0(8) . . ?
O9 C31 C32 118.6(7) . . ?
C33 C32 C37 117.8(7) . . ?
C33 C32 C31 116.8(7) . . ?
C37 C32 C31 125.3(7) . . ?
C34 C33 C32 122.1(8) . . ?
C35 C34 C33 119.6(8) . . ?
C34 C35 C36 119.6(8) . . ?
C37 C36 C35 121.0(8) . . ?
C36 C37 C32 119.7(7) . . ?
C36 C37 S3 114.4(6) . . ?
C32 C37 S3 125.9(6) . . ?
O7 C38 O8 119.4(13) . . ?
O7A C38 O8 120.4(11) . . ?
O7 C38 C39 117.8(12) . . ?
O7A C38 C39 120.2(11) . . ?
O8 C38 C39 117.1(8) . . ?
C44 C39 C40 119.7(8) . . ?
C44 C39 C38 125.0(8) . . ?
C40 C39 C38 115.3(9) . . ?
C41 C40 C39 119.5(11) . . ?
C42 C41 C40 121.0(10) . . ?
C41 C42 C43 120.5(9) . . ?
C42 C43 C44 119.9(10) . . ?
C39 C44 C43 119.4(9) . . ?
C39 C44 S4 126.7(6) . . ?
C43 C44 S4 113.9(8) . . ?
O11 C45 Rh2 176.9(8) . . ?
O12 C46 Rh2 176.8(8) . . ?
C51 C47 C48 108.0 . . ?
C51 C47 C52 126.0 . . ?
C48 C47 C52 126.0 . . ?
C51 C47 Ti2 78.5(3) . . ?
C48 C47 Ti2 71.7(3) . . ?
C52 C47 Ti2 115.9(3) . . ?
C49 C48 C47 108.0 . . ?
C49 C48 C53 126.0 . . ?
C47 C48 C53 126.0 . . ?
C49 C48 Ti2 78.4(3) . . ?
C47 C48 Ti2 72.1(3) . . ?
C53 C48 Ti2 115.7(3) . . ?
C48 C49 C50 108.0 . . ?
C48 C49 C54 126.0 . . ?
C50 C49 C54 126.0 . . ?
C48 C49 Ti2 66.8(3) . . ?
C50 C49 Ti2 77.0(3) . . ?
C54 C49 Ti2 121.8(2) . . ?
C49 C50 C51 108.0 . . ?
C49 C50 C55 126.0 . . ?
C51 C50 C55 126.0 . . ?
C49 C50 Ti2 69.8(2) . . ?
C51 C50 Ti2 70.1(2) . . ?
C55 C50 Ti2 125.7(2) . . ?
C47 C51 C50 108.0 . . ?
C47 C51 C56 126.0 . . ?
C50 C51 C56 126.0 . . ?
C47 C51 Ti2 66.7(3) . . ?
C50 C51 Ti2 76.7(2) . . ?
C56 C51 Ti2 122.1(2) . . ?
C51A C47A C48A 108.6(18) . . ?
C51A C47A C52A 129.3(18) . . ?
C48A C47A C52A 122.1(17) . . ?
C51A C47A Ti2 70.1(10) . . ?
C48A C47A Ti2 77.0(10) . . ?
C52A C47A Ti2 121.2(12) . . ?
C47A C48A C49A 107.1(15) . . ?
C47A C48A C53A 128.1(17) . . ?
C49A C48A C53A 124.6(16) . . ?
C47A C48A Ti2 69.2(10) . . ?
C49A C48A Ti2 72.2(11) . . ?
C53A C48A Ti2 127.3(10) . . ?
C50A C49A C48A 107.2(16) . . ?
C50A C49A C54A 128.1(18) . . ?
C48A C49A C54A 123.8(17) . . ?
C50A C49A Ti2 69.3(11) . . ?
C48A C49A Ti2 74.0(10) . . ?
C54A C49A Ti2 130.3(12) . . ?
C49A C50A C51A 108.6(17) . . ?
C49A C50A C55A 124.3(18) . . ?
C51A C50A C55A 126.4(17) . . ?
C49A C50A Ti2 76.9(11) . . ?
C51A C50A Ti2 70.6(11) . . ?
C55A C50A Ti2 126.4(15) . . ?
C47A C51A C50A 108.5(17) . . ?
C47A C51A C56A 125.9(17) . . ?
C50A C51A C56A 125.4(16) . . ?
C47A C51A Ti2 75.6(9) . . ?
C50A C51A Ti2 74.4(11) . . ?
C56A C51A Ti2 121.0(13) . . ?
Cl2 Cl1 C71 70.1(14) 2_667 2_667 ?
Cl2 Cl1 C71 42.1(14) 2_667 . ?
C71 Cl1 C71 44.1(14) 2_667 . ?
Cl1 Cl2 C71 115.2(18) 2_667 2_667 ?
Cl1 Cl2 C71 84.8(15) 2_667 . ?
C71 Cl2 C71 51.1(16) 2_667 . ?
Cl2 C71 C71 78.5(17) 2_667 2_667 ?
Cl2 C71 Cl2 128.9(16) 2_667 . ?
C71 C71 Cl2 50.4(12) 2_667 . ?
Cl2 C71 Cl1 140.7(18) 2_667 2_667 ?
C71 C71 Cl1 68.0(13) 2_667 2_667 ?
Cl2 C71 Cl1 25.1(4) . 2_667 ?
Cl2 C71 Cl1 22.7(6) 2_667 . ?
C71 C71 Cl1 67.9(15) 2_667 . ?
Cl2 C71 Cl1 115.3(14) . . ?
Cl1 C71 Cl1 136.0(14) 2_667 . ?

_refine_diff_density_max         1.639
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1852037'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H72 Li2 O12 S4 Ti2, C4 H8 O'
_chemical_formula_sum            'C64 H80 Li2 O13 S4 Ti2'
_chemical_formula_weight         1295.20

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.77(2)
_cell_length_b                   21.68(2)
_cell_length_c                   14.279(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7050(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    521
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      11.484

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.401
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46082
_diffrn_reflns_av_unetI/netI     0.4174
_diffrn_reflns_av_R_equivalents  0.3141
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7239
_reflns_number_gt                1336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.0861P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     384
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.2977
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2436
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_restrained_S_all      0.670
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.67458(6) 0.55393(7) 0.86025(10) 0.0679(5) Uani 1 1 d . . . . .
S1 S 0.73333(11) 0.48269(13) 0.77349(16) 0.0904(9) Uani 1 1 d . . . . .
S2 S 0.59934(10) 0.48573(12) 0.80145(17) 0.0835(8) Uani 1 1 d . . . . .
Li1 Li 0.7686(9) 0.7500 0.7621(16) 0.097(8) Uani 1 2 d S T P A .
Li2 Li 0.5312(9) 0.7500 0.7110(14) 0.084(7) Uani 1 2 d S T P B .
O1 O 0.7365(2) 0.6130(2) 0.8208(3) 0.0722(17) Uani 1 1 d . . . . .
O2 O 0.8084(3) 0.6757(4) 0.7826(5) 0.109(3) Uani 1 1 d . . . . .
O3 O 0.6203(2) 0.6194(2) 0.8096(4) 0.0657(16) Uani 1 1 d . . . . .
O4 O 0.5706(3) 0.6790(3) 0.7143(5) 0.109(3) Uani 1 1 d . . . . .
O5 O 0.6840(3) 0.7500 0.8080(5) 0.109(3) Uani 1 2 d S T P . .
H5A H 0.6691 0.7369 0.8611 0.060 Uiso 0.5 1 d . . P . .
H5B H 0.6529 0.7500 0.7716 0.060 Uiso 1 2 d S . P . .
O6 O 0.7561(5) 0.7500 0.6303(7) 0.134(4) Uani 1 2 d DS T P . .
C1 C 0.8264(5) 0.5678(6) 0.7793(6) 0.092(3) Uani 1 1 d . U . . .
C2 C 0.8858(4) 0.5782(5) 0.7707(5) 0.102(3) Uani 1 1 d . U . . .
H2 H 0.8997 0.6184 0.7752 0.123 Uiso 1 1 calc R U . . .
C3 C 0.9261(5) 0.5301(6) 0.7555(6) 0.114(4) Uani 1 1 d . U . . .
H3 H 0.9661 0.5386 0.7518 0.137 Uiso 1 1 calc R U . . .
C4 C 0.9065(5) 0.4708(6) 0.7461(7) 0.121(4) Uani 1 1 d . U . . .
H4 H 0.9326 0.4386 0.7355 0.145 Uiso 1 1 calc R U . . .
C5 C 0.8471(4) 0.4598(5) 0.7527(6) 0.110(3) Uani 1 1 d . U . . .
H5 H 0.8332 0.4198 0.7451 0.132 Uiso 1 1 calc R U . . .
C6 C 0.8073(4) 0.5075(6) 0.7706(6) 0.088(3) Uani 1 1 d . U . . .
C7 C 0.7909(4) 0.6247(7) 0.7941(7) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.5912(3) 0.5149(5) 0.6872(6) 0.080(3) Uani 1 1 d . U . . .
C9 C 0.5841(3) 0.4711(5) 0.6154(6) 0.092(3) Uani 1 1 d . U . . .
H9 H 0.5853 0.4292 0.6290 0.110 Uiso 1 1 calc R U . . .
C10 C 0.5752(4) 0.4910(6) 0.5237(7) 0.102(3) Uani 1 1 d . U . . .
H10 H 0.5712 0.4615 0.4769 0.123 Uiso 1 1 calc R U . . .
C11 C 0.5720(5) 0.5528(6) 0.4986(8) 0.119(4) Uani 1 1 d . U . . .
H11 H 0.5654 0.5650 0.4371 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5791(4) 0.5942(5) 0.5688(6) 0.097(3) Uani 1 1 d . U . . .
H12 H 0.5771 0.6359 0.5541 0.117 Uiso 1 1 calc R U . . .
C13 C 0.5894(4) 0.5774(5) 0.6627(7) 0.081(3) Uani 1 1 d . U . . .
C14 C 0.5921(4) 0.6298(6) 0.7296(6) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.6643(5) 0.6005(5) 1.0109(5) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.6223(4) 0.5546(6) 1.0045(5) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.6495(5) 0.4966(5) 0.9971(5) 0.070(3) Uani 1 1 d . . . . .
C18 C 0.7118(5) 0.5085(6) 1.0011(5) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.7213(5) 0.5728(5) 1.0077(5) 0.073(3) Uani 1 1 d . . . . .
C20 C 0.6538(4) 0.6687(4) 1.0198(6) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.6909 0.6898 1.0225 0.149 Uiso 1 1 calc R U . . .
H20B H 0.6320 0.6768 1.0760 0.149 Uiso 1 1 calc R U . . .
H20C H 0.6320 0.6830 0.9666 0.149 Uiso 1 1 calc R U . . .
C21 C 0.5557(4) 0.5658(4) 1.0061(5) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.5355 0.5271 1.0010 0.159 Uiso 1 1 calc R U . . .
H21B H 0.5450 0.5918 0.9544 0.159 Uiso 1 1 calc R U . . .
H21C H 0.5450 0.5855 1.0638 0.159 Uiso 1 1 calc R U . . .
C22 C 0.6224(4) 0.4336(4) 1.0043(6) 0.093(3) Uani 1 1 d . . . . .
H22A H 0.6523 0.4028 0.9965 0.139 Uiso 1 1 calc R U . . .
H22B H 0.5932 0.4288 0.9563 0.139 Uiso 1 1 calc R U . . .
H22C H 0.6044 0.4289 1.0647 0.139 Uiso 1 1 calc R U . . .
C23 C 0.7583(4) 0.4577(4) 1.0058(6) 0.094(3) Uani 1 1 d . . . . .
H23A H 0.7397 0.4182 0.9998 0.141 Uiso 1 1 calc R U . . .
H23B H 0.7784 0.4599 1.0648 0.141 Uiso 1 1 calc R U . . .
H23C H 0.7859 0.4632 0.9557 0.141 Uiso 1 1 calc R U . . .
C24 C 0.7794(4) 0.6040(4) 1.0190(5) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.8102 0.5740 1.0133 0.141 Uiso 1 1 calc R U . . .
H24B H 0.7814 0.6230 1.0797 0.141 Uiso 1 1 calc R U . . .
H24C H 0.7839 0.6349 0.9714 0.141 Uiso 1 1 calc R U . . .
C25 C 0.7303(13) 0.6970(9) 0.5923(19) 0.146(9) Uiso 0.5 1 d D U P A 1
H25A H 0.6999 0.6817 0.6340 0.175 Uiso 0.5 1 calc R U P A 1
H25B H 0.7596 0.6649 0.5846 0.175 Uiso 0.5 1 calc R U P A 1
C26 C 0.7030(11) 0.7142(4) 0.4951(18) 0.171(10) Uiso 0.5 1 d D U P A 1
H26A H 0.6634 0.6981 0.4893 0.206 Uiso 0.5 1 calc R U P A 1
H26B H 0.7267 0.6981 0.4442 0.206 Uiso 0.5 1 calc R U P A 1
C25A C 0.7461(14) 0.7006(10) 0.571(2) 0.173(10) Uiso 0.5 1 d D U P A 2
H25C H 0.7452 0.6621 0.6060 0.208 Uiso 0.5 1 calc R U P A 2
H25D H 0.7763 0.6979 0.5234 0.208 Uiso 0.5 1 calc R U P A 2
C26A C 0.6845(12) 0.7147(4) 0.527(2) 0.183(10) Uiso 0.5 1 d D U P A 2
H26C H 0.6816 0.6983 0.4635 0.220 Uiso 0.5 1 calc R U P A 2
H26D H 0.6528 0.6983 0.5644 0.220 Uiso 0.5 1 calc R U P A 2
O7 O 0.4793(4) 0.7500 0.6003(6) 0.121(3) Uiso 1 2 d S . P . .
C27 C 0.4731(9) 0.8033(9) 0.5304(14) 0.109(7) Uiso 0.5 1 d . . P B 1
H27A H 0.4690 0.8427 0.5618 0.131 Uiso 0.5 1 calc R U P B 1
H27B H 0.5059 0.8050 0.4871 0.131 Uiso 0.5 1 calc R U P B 1
C28 C 0.4158(9) 0.7837(8) 0.4811(14) 0.089(7) Uiso 0.5 1 d . . P B 1
H28A H 0.3819 0.7994 0.5147 0.107 Uiso 0.5 1 calc R U P B 1
H28B H 0.4147 0.7994 0.4175 0.107 Uiso 0.5 1 calc R U P B 1
C27A C 0.4351(11) 0.7956(10) 0.5809(18) 0.150(10) Uiso 0.5 1 d . . P B 2
H27C H 0.4184 0.8082 0.6403 0.181 Uiso 0.5 1 calc R U P B 2
H27D H 0.4548 0.8313 0.5547 0.181 Uiso 0.5 1 calc R U P B 2
C28A C 0.3869(12) 0.7803(13) 0.519(2) 0.208(16) Uiso 0.5 1 d . . P B 2
H28C H 0.3501 0.7964 0.5430 0.249 Uiso 0.5 1 calc R U P B 2
H28D H 0.3935 0.7964 0.4566 0.249 Uiso 0.5 1 calc R U P B 2
O8 O 0.4735(5) 0.7500 0.8190(7) 0.133(4) Uiso 1 2 d DS . P . .
C31 C 0.5110(15) 0.7500 0.903(2) 0.266(18) Uiso 0.5 2 d DS U P B 1
H31A H 0.5357 0.7864 0.9042 0.319 Uiso 0.25 1 calc R U P B 1
H31B H 0.5357 0.7136 0.9042 0.319 Uiso 0.25 1 calc R U P B 1
C32 C 0.4667(14) 0.7500 0.989(2) 0.184(13) Uiso 0.5 2 d DS U P B 1
H32A H 0.4728 0.7863 1.0277 0.221 Uiso 0.25 1 calc R U P B 1
H32B H 0.4728 0.7137 1.0277 0.221 Uiso 0.25 1 calc R U P B 1
C33 C 0.4015(14) 0.7500 0.947(2) 0.187(14) Uiso 0.5 2 d DS U P B 1
H33A H 0.3800 0.7136 0.9665 0.225 Uiso 0.25 1 calc R U P B 1
H33B H 0.3800 0.7864 0.9665 0.225 Uiso 0.25 1 calc R U P B 1
C34 C 0.4113(13) 0.7500 0.838(2) 0.183(14) Uiso 0.5 2 d DS U P B 1
H34A H 0.3932 0.7137 0.8102 0.220 Uiso 0.25 1 calc R U P B 1
H34B H 0.3932 0.7863 0.8102 0.220 Uiso 0.25 1 calc R U P B 1
C31A C 0.4834(12) 0.8055(13) 0.8853(19) 0.204(12) Uiso 0.5 1 d . . P B 2
H31C H 0.5206 0.8037 0.9181 0.245 Uiso 0.5 1 calc R U P B 2
H31D H 0.4789 0.8450 0.8541 0.245 Uiso 0.5 1 calc R U P B 2
C32A C 0.4347(14) 0.7903(13) 0.943(2) 0.235(16) Uiso 0.5 1 d . . P B 2
H32C H 0.3983 0.8064 0.9176 0.282 Uiso 0.5 1 calc R U P B 2
H32D H 0.4399 0.8064 1.0062 0.282 Uiso 0.5 1 calc R U P B 2
O101 O 0.5866(18) 0.7500 0.322(3) 0.32(2) Uiso 0.5 2 d S . P . .
C101 C 0.5601(12) 0.7990(13) 0.290(2) 0.199(12) Uiso 0.5 1 d . . P . .
H10A H 0.5874 0.8244 0.2550 0.238 Uiso 0.5 1 calc R U P . .
H10B H 0.5446 0.8232 0.3417 0.238 Uiso 0.5 1 calc R U P . .
C102 C 0.5143(9) 0.7789(9) 0.2322(14) 0.158(10) Uiso 0.5 1 d . . P . .
H10C H 0.4770 0.7943 0.2554 0.189 Uiso 0.5 1 calc R U P . .
H10D H 0.5200 0.7943 0.1691 0.189 Uiso 0.5 1 calc R U P . .
O201 O 0.8509(10) 0.7500 0.3238(17) 0.174(9) Uiso 0.5 2 d S . P . .
C201 C 0.8273(8) 0.7011(9) 0.2816(13) 0.111(7) Uiso 0.5 1 d . . P . .
H20D H 0.8223 0.6675 0.3257 0.134 Uiso 0.5 1 calc R U P . .
H20E H 0.8521 0.6872 0.2307 0.134 Uiso 0.5 1 calc R U P . .
C202 C 0.7689(7) 0.7220(7) 0.2450(11) 0.111(8) Uiso 0.5 1 d . . P . .
H20F H 0.7628 0.7065 0.1820 0.133 Uiso 0.5 1 calc R U P . .
H20G H 0.7375 0.7065 0.2847 0.133 Uiso 0.5 1 calc R U P . .


_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 O1 1.986(6) . ?
Ti1 O3 2.016(5) . ?
Ti1 C16 2.380(9) . ?
Ti1 C17 2.385(9) . ?
Ti1 C15 2.389(9) . ?
Ti1 C19 2.395(9) . ?
Ti1 S1 2.390(3) . ?
Ti1 C18 2.395(9) . ?
Ti1 S2 2.414(3) . ?
S1 C6 1.768(10) . ?
S2 C8 1.760(10) . ?
Li1 O2 1.871(13) 7_575 ?
Li1 O2 1.871(13) . ?
Li1 O6 1.90(2) . ?
Li1 O5 2.03(2) . ?
Li2 O4 1.782(12) 7_575 ?
Li2 O4 1.782(12) . ?
Li2 O7 1.973(19) . ?
Li2 O8 2.02(2) . ?
O1 C7 1.321(10) . ?
O2 C7 1.187(12) . ?
O3 C14 1.329(9) . ?
O4 C14 1.195(10) . ?
O6 C25A 1.382(16) . ?
O6 C25A 1.382(16) 7_575 ?
O6 C25 1.401(15) . ?
O6 C25 1.401(15) 7_575 ?
C1 C2 1.376(12) . ?
C1 C6 1.385(12) . ?
C1 C7 1.489(14) . ?
C2 C3 1.407(12) . ?
C3 C4 1.368(13) . ?
C4 C5 1.375(12) . ?
C5 C6 1.400(11) . ?
C8 C9 1.408(11) . ?
C8 C13 1.401(12) . ?
C9 C10 1.393(11) . ?
C10 C11 1.387(12) . ?
C11 C12 1.355(12) . ?
C12 C13 1.409(11) . ?
C13 C14 1.485(12) . ?
C15 C16 1.384(11) . ?
C15 C19 1.432(11) . ?
C15 C20 1.502(10) . ?
C16 C17 1.404(11) . ?
C16 C21 1.536(10) . ?
C17 C18 1.444(11) . ?
C17 C22 1.503(10) . ?
C18 C19 1.415(11) . ?
C18 C23 1.528(11) . ?
C19 C24 1.493(11) . ?
C25 C26 1.566(15) . ?
C26 C26 1.553(17) 7_575 ?
C25A C26A 1.572(15) . ?
C26A C26A 1.529(18) 7_575 ?
O7 C27A 1.44(2) 7_575 ?
O7 C27A 1.44(2) . ?
O7 C27 1.534(18) . ?
O7 C27 1.534(18) 7_575 ?
C27 C28 1.54(2) . ?
C28 C28 1.46(4) 7_575 ?
C27A C28A 1.45(3) . ?
C27A C27A 1.98(5) 7_575 ?
C28A C28A 1.31(6) 7_575 ?
O8 C34 1.44(3) . ?
O8 C31 1.47(3) . ?
O8 C31A 1.55(3) 7_575 ?
O8 C31A 1.55(3) . ?
C31 C32 1.59(3) . ?
C32 C33 1.60(3) . ?
C33 C34 1.57(3) . ?
C31A C32A 1.42(3) . ?
C32A C32A 1.75(6) 7_575 ?
O101 C101 1.30(3) 7_575 ?
O101 C101 1.30(3) . ?
C101 C102 1.40(3) . ?
C102 C102 1.26(4) 7_575 ?
O201 C201 1.333(19) . ?
O201 C201 1.333(19) 7_575 ?
C201 C202 1.50(2) . ?
C202 C202 1.22(3) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O3 83.1(2) . . ?
O1 Ti1 C16 126.7(3) . . ?
O3 Ti1 C16 90.0(3) . . ?
O1 Ti1 C17 137.6(3) . . ?
O3 Ti1 C17 120.9(3) . . ?
C16 Ti1 C17 34.3(3) . . ?
O1 Ti1 C15 93.0(3) . . ?
O3 Ti1 C15 88.0(3) . . ?
C16 Ti1 C15 33.7(3) . . ?
C17 Ti1 C15 57.2(3) . . ?
O1 Ti1 C19 79.8(3) . . ?
O3 Ti1 C19 117.9(3) . . ?
C16 Ti1 C19 57.3(3) . . ?
C17 Ti1 C19 58.4(3) . . ?
C15 Ti1 C19 34.8(3) . . ?
O1 Ti1 S1 82.64(19) . . ?
O3 Ti1 S1 127.75(18) . . ?
C16 Ti1 S1 137.1(3) . . ?
C17 Ti1 S1 102.8(3) . . ?
C15 Ti1 S1 142.7(3) . . ?
C19 Ti1 S1 108.5(3) . . ?
O1 Ti1 C18 104.6(3) . . ?
O3 Ti1 C18 143.9(3) . . ?
C16 Ti1 C18 56.8(3) . . ?
C17 Ti1 C18 35.2(3) . . ?
C15 Ti1 C18 56.8(3) . . ?
C19 Ti1 C18 34.4(3) . . ?
S1 Ti1 C18 88.4(3) . . ?
O1 Ti1 S2 143.13(17) . . ?
O3 Ti1 S2 82.60(18) . . ?
C16 Ti1 S2 87.1(3) . . ?
C17 Ti1 S2 78.2(3) . . ?
C15 Ti1 S2 120.2(3) . . ?
C19 Ti1 S2 136.6(3) . . ?
S1 Ti1 S2 79.70(12) . . ?
C18 Ti1 S2 106.9(3) . . ?
C6 S1 Ti1 110.4(4) . . ?
C8 S2 Ti1 100.2(3) . . ?
O2 Li1 O2 118.8(12) 7_575 . ?
O2 Li1 O6 103.1(8) 7_575 . ?
O2 Li1 O6 103.1(8) . . ?
O2 Li1 O5 114.1(7) 7_575 . ?
O2 Li1 O5 114.1(7) . . ?
O6 Li1 O5 100.2(10) . . ?
O4 Li2 O4 119.4(12) 7_575 . ?
O4 Li2 O7 108.8(7) 7_575 . ?
O4 Li2 O7 108.8(7) . . ?
O4 Li2 O8 107.9(7) 7_575 . ?
O4 Li2 O8 107.9(7) . . ?
O7 Li2 O8 102.8(10) . . ?
C7 O1 Ti1 150.7(8) . . ?
C7 O2 Li1 131.4(10) . . ?
C14 O3 Ti1 136.4(6) . . ?
C14 O4 Li2 169.4(10) . . ?
C25A O6 C25A 102(3) . 7_575 ?
C25 O6 C25 110(2) . 7_575 ?
C25A O6 Li1 128.9(14) . . ?
C25A O6 Li1 128.9(14) 7_575 . ?
C25 O6 Li1 116.4(13) . . ?
C25 O6 Li1 116.4(13) 7_575 . ?
C2 C1 C6 117.1(11) . . ?
C2 C1 C7 114.3(12) . . ?
C6 C1 C7 128.6(11) . . ?
C1 C2 C3 122.3(12) . . ?
C4 C3 C2 119.9(13) . . ?
C3 C4 C5 118.6(13) . . ?
C4 C5 C6 121.4(12) . . ?
C1 C6 C5 120.7(11) . . ?
C1 C6 S1 125.8(9) . . ?
C5 C6 S1 113.5(9) . . ?
O2 C7 O1 122.3(12) . . ?
O2 C7 C1 124.7(11) . . ?
O1 C7 C1 113.0(11) . . ?
C9 C8 C13 117.8(9) . . ?
C9 C8 S2 116.4(9) . . ?
C13 C8 S2 125.7(8) . . ?
C10 C9 C8 119.5(10) . . ?
C11 C10 C9 123.3(11) . . ?
C12 C11 C10 116.3(11) . . ?
C11 C12 C13 123.6(11) . . ?
C8 C13 C12 119.5(9) . . ?
C8 C13 C14 125.2(10) . . ?
C12 C13 C14 115.0(10) . . ?
O4 C14 O3 120.5(10) . . ?
O4 C14 C13 123.2(10) . . ?
O3 C14 C13 116.4(10) . . ?
C16 C15 C19 108.9(9) . . ?
C16 C15 C20 127.2(10) . . ?
C19 C15 C20 124.0(10) . . ?
C16 C15 Ti1 72.8(5) . . ?
C19 C15 Ti1 72.8(5) . . ?
C20 C15 Ti1 120.5(5) . . ?
C15 C16 C17 110.1(9) . . ?
C15 C16 C21 124.6(10) . . ?
C17 C16 C21 125.3(10) . . ?
C15 C16 Ti1 73.5(5) . . ?
C17 C16 Ti1 73.1(5) . . ?
C21 C16 Ti1 120.5(5) . . ?
C16 C17 C18 105.7(9) . . ?
C16 C17 C22 128.9(10) . . ?
C18 C17 C22 124.2(11) . . ?
C16 C17 Ti1 72.7(5) . . ?
C18 C17 Ti1 72.8(5) . . ?
C22 C17 Ti1 128.9(6) . . ?
C19 C18 C17 109.2(10) . . ?
C19 C18 C23 126.9(10) . . ?
C17 C18 C23 123.7(11) . . ?
C19 C18 Ti1 72.8(5) . . ?
C17 C18 Ti1 72.0(5) . . ?
C23 C18 Ti1 125.3(5) . . ?
C18 C19 C15 106.0(9) . . ?
C18 C19 C24 126.1(10) . . ?
C15 C19 C24 127.6(10) . . ?
C18 C19 Ti1 72.8(5) . . ?
C15 C19 Ti1 72.3(5) . . ?
C24 C19 Ti1 124.5(6) . . ?
O6 C25 C26 108.3(17) . . ?
C25 C26 C26 103.8(8) . 7_575 ?
O6 C25A C26A 104.1(18) . . ?
C26A C26A C25A 101.3(9) 7_575 . ?
C27A O7 C27A 87(2) 7_575 . ?
C27 O7 C27 97.7(17) . 7_575 ?
C27A O7 Li2 125.0(11) 7_575 . ?
C27A O7 Li2 125.0(11) . . ?
C27 O7 Li2 125.2(9) . . ?
C27 O7 Li2 125.2(9) 7_575 . ?
C28 C27 O7 99.7(14) . . ?
C28 C28 C27 106.0(10) 7_575 . ?
C28A C27A O7 119(2) . . ?
C28A C27A C27A 76.7(16) . 7_575 ?
O7 C27A C27A 46.6(10) . 7_575 ?
C28A C28A C27A 103.3(16) 7_575 . ?
C34 O8 C31 115(2) . . ?
C31A O8 C31A 102(2) 7_575 . ?
C34 O8 Li2 141.1(16) . . ?
C31 O8 Li2 104.1(17) . . ?
C31A O8 Li2 111.8(12) 7_575 . ?
C31A O8 Li2 111.8(12) . . ?
O8 C31 C32 105(2) . . ?
C31 C32 C33 107.1(17) . . ?
C34 C33 C32 104.1(16) . . ?
O8 C34 C33 108.8(19) . . ?
C32A C31A O8 94(2) . . ?
C31A C32A C32A 103.4(18) . 7_575 ?
C101 O101 C101 109(4) 7_575 . ?
O101 C101 C102 107(3) . . ?
C102 C102 C101 108.1(15) 7_575 . ?
C201 O201 C201 105(3) . 7_575 ?
O201 C201 C202 106.0(19) . . ?
C202 C202 C201 107.6(10) 7_575 . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4




# start Validation Reply Form

_vrf_RINTA01_7                   
;
PROBLEM:The value of Rint is greater than 0.25
            Rint given   0.314
RESPONSE: For the trhee ALERTS A: RINTA01, PLAT020, PLAT026
All crystals that we could have obtained for compound 7 have 
been weakly diffracting samples (18% in this case) and resulting 
of very low quality. We have measured four crystals of different 
crystalizations but they have showed a similar behaviour.  
The poor quality of these crystals prevents us doing a detailed 
structural analysis but its allows us to confirm, unambiguously, 
the exitence of one H2O molecule coordinated. 
;
_vrf_PLAT201_7                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
RESPONSE: 
All molecules of THF are strongly disordered. Due to the low 
diffraction's intensity obtained in the experiment, it's very 
difficult to model the disorder and we have considered to stop 
only in the majority models. 
This results in some high Uij for these molecules. DELU and SIMU and 
SADI restraints have been used for these THF molecules
;
_vrf_PLAT341_7                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01533 Ang.  
RESPONSE: The low intensity and low quality of crystals prevents yield 
better results 
;
_vrf_PLAT420_7                   
;
PROBLEM: D-H Without Acceptor       O5       --H5A            Please Check 
RESPONSE: 
It?s impossible to locate the hydrogen atoms in H2O molecule and they 
have been introduced with the CALC-OH option (M. Nardelli, J. Appl. Cryst., 
32, 563, 1999) in WINGX program.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1852036'
_audit_update_record             
;
2018-09-09 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H52 Cl4 O6 P Rh S2 Ti'
_chemical_formula_weight         1124.60

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'
P P 0.1023 0.0942 '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'
Rh Rh -1.1178 0.9187 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.711(4)
_cell_length_b                   13.703(4)
_cell_length_c                   16.828(5)
_cell_angle_alpha                70.501(5)
_cell_angle_beta                 87.218(5)
_cell_angle_gamma                67.906(6)
_cell_volume                     2550.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    840
_cell_measurement_theta_min      2.184
_cell_measurement_theta_max      10.533

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16978
_diffrn_reflns_av_unetI/netI     0.1892
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             8806
_reflns_number_gt                4150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8806
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.009
_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
Ti1 Ti 0.82169(15) 0.27116(14) 0.10161(10) 0.0355(5) Uani 1 1 d . . . . .
Rh1 Rh 0.57249(7) 0.31017(7) 0.17676(5) 0.0369(3) Uani 1 1 d . . . . .
P1 P 0.5253(2) 0.2935(2) 0.31151(15) 0.0360(6) Uani 1 1 d . . . . .
S1 S 0.6230(2) 0.3370(2) 0.03772(14) 0.0365(6) Uani 1 1 d . . . . .
S2 S 0.6934(2) 0.4099(2) 0.16416(14) 0.0357(6) Uani 1 1 d . . . . .
O1 O 0.8298(6) 0.1303(5) 0.1027(4) 0.0438(18) Uani 1 1 d . . . . .
O2 O 0.8002(7) -0.0271(6) 0.1502(5) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.8952(6) 0.2054(5) 0.2126(4) 0.0444(18) Uani 1 1 d . . . . .
O4 O 1.0034(6) 0.1297(6) 0.3329(4) 0.0472(19) Uani 1 1 d . . . . .
O5 O 0.4410(8) 0.1784(7) 0.1609(5) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.7746(9) 0.0679(9) 0.1024(6) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.6771(9) 0.1170(8) 0.0334(6) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.6131(9) 0.2324(8) 0.0019(6) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.5273(9) 0.2707(9) -0.0623(6) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.4815 0.3484 -0.0842 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5067(10) 0.1981(11) -0.0952(7) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.4480 0.2260 -0.1392 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5723(11) 0.0866(10) -0.0632(7) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.5603 0.0365 -0.0861 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6555(10) 0.0457(9) 0.0018(7) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.6983 -0.0327 0.0250 0.062 Uiso 1 1 calc R U . . .
C8 C 0.9242(9) 0.2071(9) 0.2861(6) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.8544(8) 0.3095(8) 0.3066(6) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.7609(8) 0.4000(8) 0.2590(6) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.7107(9) 0.4929(9) 0.2842(6) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.6466 0.5549 0.2511 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7529(10) 0.4960(9) 0.3565(7) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.7191 0.5610 0.3721 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8436(10) 0.4063(9) 0.4065(6) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.8698 0.4071 0.4581 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8960(9) 0.3148(9) 0.3810(6) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.9612 0.2542 0.4139 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8407(9) 0.4289(8) -0.0062(6) 0.040(3) Uani 1 1 d . . . . .
C16 C 0.9311(8) 0.3835(8) 0.0596(6) 0.034(2) Uani 1 1 d . . . . .
C17 C 1.0013(9) 0.2747(9) 0.0611(6) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.9538(9) 0.2492(9) -0.0015(6) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.8568(10) 0.3449(10) -0.0425(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.7514(10) 0.5431(9) -0.0335(7) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.7694 0.5891 -0.0865 0.091 Uiso 1 1 calc R U . . .
H20B H 0.7481 0.5766 0.0103 0.091 Uiso 1 1 calc R U . . .
H20C H 0.6775 0.5394 -0.0421 0.091 Uiso 1 1 calc R U . . .
C21 C 0.9539(10) 0.4431(9) 0.1117(6) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.9913 0.3890 0.1670 0.079 Uiso 1 1 calc R U . . .
H21B H 0.8818 0.4982 0.1194 0.079 Uiso 1 1 calc R U . . .
H21C H 1.0037 0.4814 0.0830 0.079 Uiso 1 1 calc R U . . .
C22 C 1.1125(10) 0.2002(10) 0.1146(7) 0.064(3) Uani 1 1 d . . . . .
H22A H 1.1583 0.2446 0.1130 0.095 Uiso 1 1 calc R U . . .
H22B H 1.1544 0.1400 0.0924 0.095 Uiso 1 1 calc R U . . .
H22C H 1.0972 0.1678 0.1732 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0038(11) 0.1459(9) -0.0231(8) 0.067(4) Uani 1 1 d . . . . .
H23A H 0.9442 0.1363 -0.0509 0.100 Uiso 1 1 calc R U . . .
H23B H 1.0369 0.0814 0.0287 0.100 Uiso 1 1 calc R U . . .
H23C H 1.0634 0.1516 -0.0614 0.100 Uiso 1 1 calc R U . . .
C24 C 0.7852(11) 0.3598(11) -0.1165(6) 0.064(4) Uani 1 1 d . . . . .
H24A H 0.8199 0.3851 -0.1687 0.097 Uiso 1 1 calc R U . . .
H24B H 0.7087 0.4158 -0.1186 0.097 Uiso 1 1 calc R U . . .
H24C H 0.7800 0.2883 -0.1109 0.097 Uiso 1 1 calc R U . . .
C25 C 0.4901(9) 0.2324(9) 0.1686(7) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.4178(9) 0.2334(8) 0.3398(6) 0.040(3) Uani 1 1 d . . . . .
C27 C 0.4399(9) 0.1238(9) 0.3868(6) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.5150 0.0760 0.4118 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3545(10) 0.0807(9) 0.3989(6) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.3715 0.0043 0.4315 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2462(9) 0.1496(9) 0.3634(6) 0.048(3) Uani 1 1 d . . . . .
H29 H 0.1880 0.1205 0.3708 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2205(10) 0.2610(9) 0.3170(6) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.1451 0.3085 0.2926 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3043(9) 0.3025(9) 0.3065(6) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.2858 0.3798 0.2759 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4584(9) 0.4244(9) 0.3341(6) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.4179(8) 0.4227(10) 0.4140(6) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.4245 0.3540 0.4565 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3693(11) 0.5209(11) 0.4294(7) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.3440 0.5196 0.4836 0.074 Uiso 1 1 calc R U . . .
C35 C 0.3558(11) 0.6234(11) 0.3676(8) 0.066(4) Uani 1 1 d . . . . .
H35 H 0.3216 0.6915 0.3790 0.080 Uiso 1 1 calc R U . . .
C36 C 0.3940(10) 0.6231(9) 0.2888(7) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.3835 0.6922 0.2453 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4458(9) 0.5260(9) 0.2727(7) 0.048(3) Uani 1 1 d . . . . .
H37 H 0.4736 0.5277 0.2190 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6469(9) 0.2017(8) 0.3883(6) 0.039(2) Uani 1 1 d . . . . .
C39 C 0.6730(10) 0.2210(9) 0.4589(6) 0.049(3) Uani 1 1 d . . . . .
H39 H 0.6240 0.2855 0.4709 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7673(11) 0.1488(11) 0.5111(7) 0.061(3) Uani 1 1 d . . . . .
H40 H 0.7835 0.1640 0.5592 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8412(9) 0.0536(9) 0.4971(7) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.9077 0.0038 0.5342 0.063 Uiso 1 1 calc R U . . .
C42 C 0.8147(10) 0.0337(9) 0.4276(7) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.8638 -0.0316 0.4167 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7188(9) 0.1056(8) 0.3730(7) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.7020 0.0897 0.3254 0.054 Uiso 1 1 calc R U . . .
C50 C 0.8736(12) 0.7033(10) 0.2325(7) 0.073(4) Uani 1 1 d . . . . .
H50A H 0.8967 0.7678 0.2205 0.088 Uiso 1 1 calc R U . . .
H50B H 0.8212 0.7055 0.2780 0.088 Uiso 1 1 calc R U . . .
C51 C 0.0334(12) 0.9231(10) 0.2646(9) 0.079(4) Uani 1 1 d . . . . .
H51A H 0.0279 0.9806 0.2896 0.095 Uiso 1 1 calc R U . . .
H51B H -0.0346 0.9530 0.2243 0.095 Uiso 1 1 calc R U . . .
C52 C 0.537(2) 0.8436(18) 0.3003(13) 0.197(14) Uani 1 1 d . . . . .
H52A H 0.5828 0.8151 0.2585 0.296 Uiso 1 1 calc R U . . .
H52B H 0.4821 0.9201 0.2718 0.296 Uiso 1 1 calc R U . . .
H52C H 0.4952 0.7954 0.3278 0.296 Uiso 1 1 calc R U . . .
C53 C 0.6098(15) 0.8436(12) 0.3629(10) 0.101(6) Uani 1 1 d . . . . .
H53A H 0.6416 0.9015 0.3365 0.121 Uiso 1 1 calc R U . . .
H53B H 0.5641 0.8634 0.4086 0.121 Uiso 1 1 calc R U . . .
C54 C 0.7716(14) 0.7406(13) 0.4580(9) 0.090(5) Uani 1 1 d . . . . .
H54A H 0.7276 0.7615 0.5041 0.108 Uiso 1 1 calc R U . . .
H54B H 0.8059 0.7964 0.4312 0.108 Uiso 1 1 calc R U . . .
C55 C 0.8623(11) 0.6284(13) 0.4933(9) 0.091(5) Uani 1 1 d . . . . .
H55A H 0.8280 0.5731 0.5183 0.136 Uiso 1 1 calc R U . . .
H55B H 0.9109 0.6278 0.5371 0.136 Uiso 1 1 calc R U . . .
H55C H 0.9083 0.6097 0.4481 0.136 Uiso 1 1 calc R U . . .
O6 O 0.6978(8) 0.7414(7) 0.3972(5) 0.077(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9929(3) 0.5808(3) 0.2675(2) 0.0846(11) Uani 1 1 d . . . . .
Cl2 Cl 0.8009(3) 0.7163(3) 0.1411(2) 0.0845(11) Uani 1 1 d . . . . .
Cl3 Cl 0.1581(4) 0.8951(3) 0.2097(3) 0.1083(15) Uani 1 1 d . . . . .
Cl4 Cl 0.0358(3) 0.8029(3) 0.3440(3) 0.0900(12) 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
Ti1 O1 1.887(7) . ?
Ti1 O3 1.894(6) . ?
Ti1 C17 2.363(10) . ?
Ti1 C16 2.364(9) . ?
Ti1 C18 2.368(10) . ?
Ti1 C19 2.388(9) . ?
Ti1 C15 2.399(9) . ?
Ti1 S2 2.493(3) . ?
Ti1 S1 2.500(3) . ?
Ti1 Rh1 3.272(2) . ?
Rh1 C25 1.790(11) . ?
Rh1 P1 2.276(3) . ?
Rh1 S1 2.341(2) . ?
Rh1 S2 2.372(3) . ?
P1 C38 1.813(10) . ?
P1 C26 1.815(11) . ?
P1 C32 1.833(10) . ?
S1 C3 1.776(10) . ?
S2 C10 1.789(10) . ?
O1 C1 1.296(12) . ?
O2 C1 1.206(11) . ?
O3 C8 1.317(11) . ?
O4 C8 1.215(11) . ?
O5 C25 1.171(12) . ?
C1 C2 1.525(14) . ?
C2 C7 1.370(14) . ?
C2 C3 1.400(13) . ?
C3 C4 1.391(13) . ?
C4 C5 1.393(14) . ?
C5 C6 1.363(15) . ?
C6 C7 1.373(15) . ?
C8 C9 1.494(13) . ?
C9 C10 1.383(12) . ?
C9 C14 1.416(12) . ?
C10 C11 1.391(13) . ?
C11 C12 1.373(13) . ?
C12 C13 1.373(14) . ?
C13 C14 1.379(13) . ?
C15 C19 1.421(14) . ?
C15 C16 1.434(13) . ?
C15 C20 1.478(13) . ?
C16 C17 1.412(13) . ?
C16 C21 1.484(13) . ?
C17 C18 1.437(14) . ?
C17 C22 1.509(14) . ?
C18 C19 1.407(14) . ?
C18 C23 1.478(13) . ?
C19 C24 1.490(14) . ?
C26 C27 1.368(13) . ?
C26 C31 1.410(13) . ?
C27 C28 1.396(14) . ?
C28 C29 1.367(14) . ?
C29 C30 1.379(14) . ?
C30 C31 1.363(14) . ?
C32 C37 1.385(14) . ?
C32 C33 1.413(13) . ?
C33 C34 1.360(14) . ?
C34 C35 1.395(16) . ?
C35 C36 1.391(15) . ?
C36 C37 1.357(13) . ?
C38 C39 1.380(13) . ?
C38 C43 1.390(13) . ?
C39 C40 1.349(15) . ?
C40 C41 1.379(15) . ?
C41 C42 1.369(15) . ?
C42 C43 1.380(14) . ?
C50 Cl1 1.725(12) . ?
C50 Cl2 1.755(12) . ?
C51 Cl4 1.730(14) . ?
C51 Cl3 1.774(15) . ?
C52 C53 1.44(2) . ?
C53 O6 1.375(15) . ?
C54 O6 1.416(16) . ?
C54 C55 1.473(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O3 90.7(3) . . ?
O1 Ti1 C17 104.1(3) . . ?
O3 Ti1 C17 84.0(3) . . ?
O1 Ti1 C16 138.2(3) . . ?
O3 Ti1 C16 90.9(3) . . ?
C17 Ti1 C16 34.7(3) . . ?
O1 Ti1 C18 82.3(3) . . ?
O3 Ti1 C18 111.9(4) . . ?
C17 Ti1 C18 35.3(3) . . ?
C16 Ti1 C18 58.6(3) . . ?
O1 Ti1 C19 98.6(3) . . ?
O3 Ti1 C19 141.3(4) . . ?
C17 Ti1 C19 57.4(4) . . ?
C16 Ti1 C19 57.7(4) . . ?
C18 Ti1 C19 34.4(3) . . ?
O1 Ti1 C15 133.1(3) . . ?
O3 Ti1 C15 124.9(4) . . ?
C17 Ti1 C15 57.8(4) . . ?
C16 Ti1 C15 35.0(3) . . ?
C18 Ti1 C15 58.1(3) . . ?
C19 Ti1 C15 34.5(3) . . ?
O1 Ti1 S2 133.2(2) . . ?
O3 Ti1 S2 81.2(2) . . ?
C17 Ti1 S2 120.5(3) . . ?
C16 Ti1 S2 88.2(2) . . ?
C18 Ti1 S2 143.3(3) . . ?
C19 Ti1 S2 116.2(3) . . ?
C15 Ti1 S2 86.0(2) . . ?
O1 Ti1 S1 83.5(2) . . ?
O3 Ti1 S1 135.9(2) . . ?
C17 Ti1 S1 139.9(3) . . ?
C16 Ti1 S1 121.7(2) . . ?
C18 Ti1 S1 110.6(3) . . ?
C19 Ti1 S1 82.6(3) . . ?
C15 Ti1 S1 88.0(3) . . ?
S2 Ti1 S1 71.93(9) . . ?
O1 Ti1 Rh1 88.4(2) . . ?
O3 Ti1 Rh1 90.9(2) . . ?
C17 Ti1 Rh1 166.5(3) . . ?
C16 Ti1 Rh1 133.4(2) . . ?
C18 Ti1 Rh1 155.4(3) . . ?
C19 Ti1 Rh1 126.6(3) . . ?
C15 Ti1 Rh1 116.9(2) . . ?
S2 Ti1 Rh1 46.19(7) . . ?
S1 Ti1 Rh1 45.46(6) . . ?
C25 Rh1 P1 90.2(3) . . ?
C25 Rh1 S1 93.0(3) . . ?
P1 Rh1 S1 176.51(11) . . ?
C25 Rh1 S2 169.7(3) . . ?
P1 Rh1 S2 99.91(9) . . ?
S1 Rh1 S2 76.94(9) . . ?
C25 Rh1 Ti1 122.2(3) . . ?
P1 Rh1 Ti1 129.33(8) . . ?
S1 Rh1 Ti1 49.55(7) . . ?
S2 Rh1 Ti1 49.33(7) . . ?
C38 P1 C26 105.9(5) . . ?
C38 P1 C32 108.3(5) . . ?
C26 P1 C32 101.4(5) . . ?
C38 P1 Rh1 111.7(3) . . ?
C26 P1 Rh1 112.3(3) . . ?
C32 P1 Rh1 116.4(3) . . ?
C3 S1 Rh1 110.8(3) . . ?
C3 S1 Ti1 108.5(4) . . ?
Rh1 S1 Ti1 84.99(9) . . ?
C10 S2 Rh1 118.2(3) . . ?
C10 S2 Ti1 111.0(3) . . ?
Rh1 S2 Ti1 84.48(9) . . ?
C1 O1 Ti1 147.0(7) . . ?
C8 O3 Ti1 154.4(7) . . ?
O2 C1 O1 123.6(10) . . ?
O2 C1 C2 119.5(10) . . ?
O1 C1 C2 116.8(9) . . ?
C7 C2 C3 120.9(10) . . ?
C7 C2 C1 118.4(9) . . ?
C3 C2 C1 120.7(9) . . ?
C4 C3 C2 117.1(9) . . ?
C4 C3 S1 115.2(8) . . ?
C2 C3 S1 127.6(8) . . ?
C3 C4 C5 121.9(10) . . ?
C6 C5 C4 118.9(10) . . ?
C5 C6 C7 120.7(11) . . ?
C6 C7 C2 120.5(10) . . ?
O4 C8 O3 121.1(9) . . ?
O4 C8 C9 123.2(9) . . ?
O3 C8 C9 115.7(8) . . ?
C10 C9 C14 118.1(9) . . ?
C10 C9 C8 127.5(8) . . ?
C14 C9 C8 114.3(9) . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 S2 125.5(7) . . ?
C11 C10 S2 114.4(8) . . ?
C12 C11 C10 120.6(10) . . ?
C11 C12 C13 120.7(10) . . ?
C12 C13 C14 119.2(9) . . ?
C13 C14 C9 121.2(10) . . ?
C19 C15 C16 106.9(9) . . ?
C19 C15 C20 126.7(10) . . ?
C16 C15 C20 126.3(9) . . ?
C19 C15 Ti1 72.3(6) . . ?
C16 C15 Ti1 71.1(5) . . ?
C20 C15 Ti1 123.9(7) . . ?
C17 C16 C15 107.9(9) . . ?
C17 C16 C21 125.4(9) . . ?
C15 C16 C21 126.5(9) . . ?
C17 C16 Ti1 72.6(5) . . ?
C15 C16 Ti1 73.8(5) . . ?
C21 C16 Ti1 123.6(6) . . ?
C16 C17 C18 108.7(9) . . ?
C16 C17 C22 126.1(10) . . ?
C18 C17 C22 125.0(10) . . ?
C16 C17 Ti1 72.7(5) . . ?
C18 C17 Ti1 72.5(6) . . ?
C22 C17 Ti1 124.4(7) . . ?
C19 C18 C17 106.7(9) . . ?
C19 C18 C23 127.0(10) . . ?
C17 C18 C23 126.1(10) . . ?
C19 C18 Ti1 73.6(6) . . ?
C17 C18 Ti1 72.1(5) . . ?
C23 C18 Ti1 123.5(8) . . ?
C18 C19 C15 109.8(9) . . ?
C18 C19 C24 125.5(10) . . ?
C15 C19 C24 124.6(11) . . ?
C18 C19 Ti1 72.0(5) . . ?
C15 C19 Ti1 73.2(5) . . ?
C24 C19 Ti1 124.3(8) . . ?
O5 C25 Rh1 176.2(10) . . ?
C27 C26 C31 117.4(10) . . ?
C27 C26 P1 124.7(8) . . ?
C31 C26 P1 117.8(8) . . ?
C26 C27 C28 121.5(10) . . ?
C29 C28 C27 119.3(10) . . ?
C28 C29 C30 120.7(10) . . ?
C31 C30 C29 119.5(11) . . ?
C30 C31 C26 121.6(10) . . ?
C37 C32 C33 119.3(9) . . ?
C37 C32 P1 120.4(7) . . ?
C33 C32 P1 120.3(8) . . ?
C34 C33 C32 119.1(11) . . ?
C33 C34 C35 121.7(10) . . ?
C36 C35 C34 118.0(10) . . ?
C37 C36 C35 121.3(11) . . ?
C36 C37 C32 120.4(10) . . ?
C39 C38 C43 118.7(10) . . ?
C39 C38 P1 125.1(8) . . ?
C43 C38 P1 116.2(8) . . ?
C40 C39 C38 120.5(10) . . ?
C39 C40 C41 122.3(11) . . ?
C42 C41 C40 117.3(10) . . ?
C41 C42 C43 122.0(10) . . ?
C42 C43 C38 119.3(10) . . ?
Cl1 C50 Cl2 112.6(7) . . ?
Cl4 C51 Cl3 111.1(7) . . ?
O6 C53 C52 112.3(13) . . ?
O6 C54 C55 110.1(11) . . ?
C53 O6 C54 113.0(11) . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-4

