#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:53:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/77/7047752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7047752
loop_
_publ_author_name
'Fandos, Rosa'
'Bruña, Sonia'
'Hernández, Carolina'
'Otero, Antonio'
'Rodríguez, Ana'
'Ruiz, María José'
'Terreros, Pilar'
'Cuadrado, Isabel'
_publ_section_title
;
 Titanium thiosalicylate complexes: functional metalloligands for the
 construction of redox-active heterometallic architectures.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15391
_journal_page_last               15398
_journal_paper_doi               10.1039/c8dt02641f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H23 O6 Rh S2 Ti, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C26.25 H23.5 Cl0.5 O6 Rh S2 Ti'
_chemical_formula_weight         667.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-09 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.483(4)
_cell_angle_beta                 92.381(3)
_cell_angle_gamma                90.819(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1284(4)
_cell_length_b                   15.5849(9)
_cell_length_c                   21.5096(12)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.48
_cell_measurement_theta_min      2.283
_cell_volume                     2722.1(3)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47052
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0063P)²+35.0403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7254
_reflns_number_total             9596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02641f2.cif
_cod_data_source_block           4_C312_sq
_cod_depositor_comments
'Adding full bibliography for 7047752--7047754.cif.'
_cod_original_formula_sum        'C26.25 H23.50 Cl0.50 O6 Rh S2 Ti'
_cod_database_code               7047752
_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.
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
