# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dibromotitan
_database_code_depnum_ccdc_archive 'CCDC 2027344'
loop_
_audit_author_name
_audit_author_address
'Alvin Tanudjaja'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
2,7?-dibromo-9-bis(cyclopentadienyl)titanafluorene
_chemical_name_systematic        
2,7?-dibromo-9-bis(cyclopentadienyl)titanafluorene
_chemical_formula_moiety         '2(C22 H16 Br2 Ti), C H2 Cl2'
_chemical_formula_sum            'C45 H34 Br4 Cl2 Ti2'
_chemical_formula_weight         1061.06
_chemical_absolute_configuration ?
_chemical_melting_point          457-459
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2921(2)
_cell_length_b                   14.6419(4)
_cell_length_c                   14.6728(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.445(2)
_cell_angle_gamma                90
_cell_volume                     1969.23(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18187
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.5430
_cell_measurement_theta_min      4.2450
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    9.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.687
_diffrn_reflns_theta_min         4.295
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    124.00 150.00   0.50    0.06    --  106.13  80.00  84.00   52
  2  ω     84.00 178.00   0.50    0.06    --  106.13  45.00  60.00  188
  3  ω     40.00  65.00   0.50    0.05    --   42.05  80.00  84.00   50
  4  ω     83.00 176.00   0.50    0.06    --  106.13  30.00  30.00  186
  5  ω    134.00 178.00   0.50    0.06    --  106.13  61.00-180.00   88
  6  ω     34.00 105.00   0.50    0.06    --  106.13 -94.00 -30.00  142
  7  ω     57.00  94.00   0.50    0.05    --   42.05-125.00-150.00   74
  8  ω     20.00  52.00   0.50    0.05    --   42.05-125.00-150.00   64
  9  ω     18.00  96.00   0.50    0.05    --   42.05-125.00 -30.00  156
 10  ω     47.00  97.00   0.50    0.06    --  106.13 -94.00  60.00  100
 11  ω     34.00  68.00   0.50    0.06    --  106.13 -61.00  60.00   68
 12  ω     44.00  69.00   0.50    0.06    --  106.13 -61.00 120.00   50
 13  ω     -4.00  21.00   0.50    0.05    --   42.05 -80.00 -39.00   50
 14  ω     35.00 103.00   0.50    0.06    --  106.13 -77.00-180.00  136
 15  ω     60.00  85.00   0.50    0.06    --  106.13 -80.00 -39.00   50
 16  ω     32.00  72.00   0.50    0.06    --  106.13 -61.00 -30.00   80
 17  ω    -70.00 -28.00   0.50    0.05    --  -42.05  80.00  84.00   84
 18  ω    -24.00   8.00   0.50    0.05    --  -42.05  80.00  84.00   64
 19  ω     -9.00  39.00   0.50    0.05    --  -42.05  19.00  90.00   96
 20  ω    -24.00  33.00   0.50    0.05    --  -42.05  19.00  60.00  114
 21  ω     -1.00  38.00   0.50    0.05    --  -42.05  19.00 -60.00   78
 22  ω    -39.00  29.00   0.50    0.05    --  -42.05  37.00-180.00  136
 23  ω    -67.00 -29.00   0.50    0.06    -- -102.00  61.00 -60.00   76
 24  ω    -59.00 -34.00   0.50    0.06    -- -102.00  61.00 -90.00   50
 25  ω    -69.00 -29.00   0.50    0.06    -- -102.00  61.00   0.00   80
 26  ω    -67.00 -32.00   0.50    0.06    -- -102.00  61.00  60.00   70
 27  ω    -65.00 -30.00   0.50    0.06    -- -102.00  61.00  90.00   70
 28  ω    -55.00 -28.00   0.50    0.06    -- -102.00  61.00 150.00   54
 29  ω    -73.00 -44.00   0.50    0.06    -- -102.00  80.00  84.00   58
 30  ω   -125.00 -89.00   0.50    0.06    -- -102.00  80.00  84.00   72
 31  ω    -61.00 -36.00   0.50    0.06    -- -102.00  61.00-150.00   50
 32  ω   -116.00 -13.00   0.50    0.05    --  -42.05 -80.00 -39.00  206
 33  ω   -105.00 -76.00   0.50    0.06    -- -102.00 -77.00 -60.00   58
 34  ω   -164.00-111.00   0.50    0.06    -- -102.00 -77.00 -60.00  106
 35  ω   -148.00-123.00   0.50    0.06    -- -102.00 -80.00 -39.00   50
 36  ω   -148.00-122.00   0.50    0.06    -- -102.00 -45.00   0.00   52
 37  ω   -114.00 -89.00   0.50    0.06    -- -102.00 -45.00   0.00   50
 38  ω   -118.00 -81.00   0.50    0.06    -- -102.00 -45.00 -60.00   74
 39  ω   -174.00 -84.00   0.50    0.06    -- -102.00 -30.00-180.00  180
 40  ω   -175.00 -88.00   0.50    0.06    -- -102.00 -30.00-150.00  174
 41  ω   -145.00 -78.00   0.50    0.06    -- -102.00 -30.00-120.00  134
 42  ω   -168.00-143.00   0.50    0.06    -- -102.00 -45.00 -60.00   50
 43  ω   -145.00-119.00   0.50    0.06    -- -102.00 -30.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                7595
_reflns_number_total             7706
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 3461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+1.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C57(H57), C35(H35), C40(H40), C41(H41), C37(H37), C53(H53), C42(H42),
 C17(H17), C34(H34), C38(H38), C18(H18), C52(H52), C14(H14), C43(H43), C36(H36),
  C13(H13), C12(H12), C11(H11), C10(H10), C58(H58)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C55(H55), C44(H44), C28(H28), C6(H6), C54(H54), C47(H47), C22(H22),
 C19(H19), C27(H27), C20(H20), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br24 Br 0.01149(6) 0.21072(4) 0.59801(4) 0.02455(13) Uani 1 1 d . U . . .
Br49 Br 0.27494(6) 0.78942(4) 0.73937(4) 0.02573(13) Uani 1 1 d . U . . .
Br23 Br 0.15178(6) 0.73716(4) 1.12430(3) 0.02642(13) Uani 1 1 d . U . . .
Br48 Br 0.22456(7) 0.23382(4) 0.24692(4) 0.02885(14) Uani 1 1 d . U . . .
Ti1 Ti 0.50938(9) 0.56524(6) 0.44836(6) 0.01505(17) Uani 1 1 d . U . . .
Ti2 Ti 0.38306(9) 0.42594(6) 0.90910(6) 0.01738(18) Uani 1 1 d . U . . .
Cl1 Cl -0.06886(18) 0.38843(13) 1.08551(12) 0.0430(4) Uani 1 1 d . U . . .
Cl2 Cl -0.1920(3) 0.53924(15) 1.17547(15) 0.0622(6) Uani 1 1 d . U . . .
C29 C 0.2374(5) 0.5417(3) 0.5342(3) 0.0174(9) Uani 1 1 d . U . . .
C3 C 0.0887(5) 0.5181(3) 0.8884(3) 0.0169(9) Uani 1 1 d . U . . .
C4 C 0.0702(5) 0.4484(3) 0.8154(3) 0.0168(9) Uani 1 1 d . U . . .
C25 C 0.3672(5) 0.6753(4) 0.6017(4) 0.0188(10) Uani 1 1 d . U . . .
H25 H 0.447519 0.716103 0.606703 0.023 Uiso 1 1 calc R . . . .
C55 C -0.0623(5) 0.4350(4) 0.7552(3) 0.0182(9) Uani 1 1 d . U . . .
H55 H -0.142515 0.474074 0.759398 0.022 Uiso 1 1 calc R . . . .
C56 C 0.3572(5) 0.6019(3) 0.5401(3) 0.0173(9) Uani 1 1 d . U . . .
C26 C 0.2594(6) 0.6882(4) 0.6554(3) 0.0199(10) Uani 1 1 d . U . . .
C2 C 0.2277(5) 0.5262(4) 0.9446(3) 0.0186(10) Uani 1 1 d . U . . .
C30 C 0.2300(5) 0.4660(4) 0.4674(3) 0.0177(10) Uani 1 1 d . U . . .
C7 C 0.0407(5) 0.3097(3) 0.6849(3) 0.0188(10) Uani 1 1 d . U . . .
C31 C 0.3445(5) 0.4605(4) 0.4140(4) 0.0191(10) Uani 1 1 d . U . . .
C57 C 0.6486(5) 0.5363(4) 0.5956(3) 0.0189(10) Uani 1 1 d . U . . .
H57 H 0.629112 0.562656 0.655270 0.023 Uiso 1 1 calc R . . . .
C44 C 0.1192(5) 0.4007(4) 0.4548(4) 0.0216(10) Uani 1 1 d . U . . .
H44 H 0.043833 0.403923 0.491235 0.026 Uiso 1 1 calc R . . . .
C35 C 0.5979(6) 0.6448(4) 0.3283(4) 0.0221(10) Uani 1 1 d . U . . .
H35 H 0.697612 0.638553 0.311617 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1322(5) 0.5556(4) 0.5919(3) 0.0188(10) Uani 1 1 d . U . . .
H28 H 0.053019 0.514084 0.589095 0.023 Uiso 1 1 calc R . . . .
C40 C 0.7425(5) 0.5741(4) 0.5394(4) 0.0211(10) Uani 1 1 d . U . . .
H40 H 0.802339 0.630768 0.552948 0.025 Uiso 1 1 calc R . . . .
C6 C -0.0782(5) 0.3661(4) 0.6901(3) 0.0186(10) Uani 1 1 d . U . . .
H6 H -0.168162 0.357348 0.649757 0.022 Uiso 1 1 calc R . . . .
C54 C 0.1745(5) 0.3234(4) 0.7413(4) 0.0213(10) Uani 1 1 d . U . . .
H54 H 0.254831 0.285257 0.734686 0.026 Uiso 1 1 calc R . . . .
C41 C 0.7534(6) 0.5104(4) 0.4682(4) 0.0229(11) Uani 1 1 d . U . . .
H41 H 0.820802 0.515097 0.421872 0.028 Uiso 1 1 calc R . . . .
C47 C 0.3406(5) 0.3908(4) 0.3490(4) 0.0206(10) Uani 1 1 d . U . . .
H47 H 0.415580 0.386721 0.312260 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1916(5) 0.3922(4) 0.8071(4) 0.0196(10) Uani 1 1 d . U . . .
C37 C 0.5555(6) 0.7094(4) 0.3892(4) 0.0235(10) Uani 1 1 d . U . . .
H37 H 0.619528 0.757678 0.422692 0.028 Uiso 1 1 calc R . . . .
C53 C 0.5447(6) 0.4253(4) 0.8016(4) 0.0246(11) Uani 1 1 d . U . . .
H53 H 0.568422 0.371687 0.764537 0.030 Uiso 1 1 calc R . . . .
C42 C 0.3521(6) 0.6330(4) 0.3232(4) 0.0298(12) Uani 1 1 d . U . . .
H42 H 0.247382 0.616786 0.302017 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4359(5) 0.4925(4) 0.7727(4) 0.0229(11) Uani 1 1 d . U . . .
H17 H 0.369249 0.493657 0.711841 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2458(5) 0.5918(4) 1.0144(4) 0.0212(10) Uani 1 1 d . U . . .
H22 H 0.337776 0.598340 1.053134 0.025 Uiso 1 1 calc R . . . .
C34 C 0.6644(5) 0.4353(4) 0.4800(4) 0.0226(10) Uani 1 1 d . U . . .
H34 H 0.657239 0.377548 0.443111 0.027 Uiso 1 1 calc R . . . .
C38 C 0.5980(5) 0.4514(4) 0.5590(4) 0.0198(10) Uani 1 1 d . U . . .
H38 H 0.537321 0.407016 0.587943 0.024 Uiso 1 1 calc R . . . .
C46 C 0.2281(6) 0.3273(4) 0.3374(4) 0.0220(10) Uani 1 1 d . U . . .
C21 C 0.1302(6) 0.6477(4) 1.0277(4) 0.0222(10) Uani 1 1 d . U . . .
C19 C -0.0264(5) 0.5744(4) 0.9045(4) 0.0196(10) Uani 1 1 d . U . . .
H19 H -0.119544 0.567922 0.867087 0.024 Uiso 1 1 calc R . . . .
C18 C 0.4496(6) 0.5619(4) 0.8393(4) 0.0249(11) Uani 1 1 d . U . . .
H18 H 0.393844 0.620557 0.834349 0.030 Uiso 1 1 calc R . . . .
C52 C 0.6266(5) 0.4561(4) 0.8858(4) 0.0250(11) Uani 1 1 d . U . . .
H52 H 0.716577 0.426442 0.919791 0.030 Uiso 1 1 calc R . . . .
C27 C 0.1421(5) 0.6287(4) 0.6529(3) 0.0190(10) Uani 1 1 d . U . . .
H27 H 0.071015 0.637872 0.691738 0.023 Uiso 1 1 calc R . . . .
C14 C 0.5665(6) 0.5388(4) 0.9099(4) 0.0263(11) Uani 1 1 d . U . . .
H14 H 0.607007 0.578249 0.963641 0.032 Uiso 1 1 calc R . . . .
C20 C -0.0067(6) 0.6392(4) 0.9738(4) 0.0223(10) Uani 1 1 d . U . . .
H20 H -0.085153 0.677166 0.984455 0.027 Uiso 1 1 calc R . . . .
C43 C 0.4031(6) 0.7028(4) 0.3846(4) 0.0260(11) Uani 1 1 d . U . . .
H43 H 0.341100 0.745113 0.415036 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4730(6) 0.5963(4) 0.2879(4) 0.0260(11) Uani 1 1 d . U . . .
H36 H 0.468377 0.549886 0.237541 0.031 Uiso 1 1 calc R . . . .
C45 C 0.1163(6) 0.3313(4) 0.3904(4) 0.0229(10) Uani 1 1 d . U . . .
H45 H 0.039929 0.287404 0.382402 0.028 Uiso 1 1 calc R . . . .
C51 C -0.0320(8) 0.4760(5) 1.1672(5) 0.0441(16) Uani 1 1 d . U . . .
H51A H 0.042898 0.517334 1.149359 0.053 Uiso 1 1 calc R . . . .
H51B H 0.007230 0.449378 1.228293 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5106(8) 0.3055(5) 0.9936(5) 0.0494(18) Uani 1 1 d . U . . .
H13 H 0.605864 0.277742 0.985142 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2723(8) 0.3262(5) 1.0040(5) 0.0446(17) Uani 1 1 d . U . . .
H12 H 0.164226 0.320229 1.000138 0.053 Uiso 1 1 calc R . . . .
C11 C 0.4861(10) 0.3689(6) 1.0552(5) 0.0520(19) Uani 1 1 d . U . . .
H11 H 0.566440 0.400717 1.096918 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3505(11) 0.3805(6) 1.0601(6) 0.0555(19) Uani 1 1 d . U . . .
H10 H 0.312616 0.420819 1.105796 0.067 Uiso 1 1 calc R . . . .
C58 C 0.3538(12) 0.2734(5) 0.9516(5) 0.062(2) Uani 1 1 d . U . . .
H58 H 0.322766 0.219310 0.911545 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br24 C7 1.920(5) . ?
Br49 C26 1.917(5) . ?
Br23 C21 1.916(5) . ?
Br48 C46 1.903(5) . ?
Ti1 C56 2.173(5) . ?
Ti1 C31 2.168(5) . ?
Ti1 C57 2.367(5) . ?
Ti1 C35 2.369(5) . ?
Ti1 C40 2.355(5) . ?
Ti1 C41 2.377(5) . ?
Ti1 C37 2.348(5) . ?
Ti1 C42 2.370(6) . ?
Ti1 C34 2.386(5) . ?
Ti1 C38 2.377(5) . ?
Ti1 C43 2.367(5) . ?
Ti1 C36 2.367(5) . ?
Ti2 C2 2.181(5) . ?
Ti2 C9 2.185(5) . ?
Ti2 C53 2.350(5) . ?
Ti2 C17 2.349(5) . ?
Ti2 C18 2.366(5) . ?
Ti2 C52 2.385(5) . ?
Ti2 C14 2.372(5) . ?
Ti2 C13 2.360(6) . ?
Ti2 C12 2.367(6) . ?
Ti2 C11 2.353(7) . ?
Ti2 C10 2.379(7) . ?
Ti2 C58 2.347(7) . ?
Cl1 C51 1.751(8) . ?
Cl2 C51 1.772(8) . ?
C29 C56 1.411(7) . ?
C29 C30 1.474(7) . ?
C29 C28 1.409(7) . ?
C3 C4 1.469(7) . ?
C3 C2 1.419(7) . ?
C3 C19 1.401(7) . ?
C4 C55 1.406(7) . ?
C4 C9 1.418(7) . ?
C25 H25 0.9500 . ?
C25 C56 1.398(7) . ?
C25 C26 1.385(7) . ?
C55 H55 0.9500 . ?
C55 C6 1.380(7) . ?
C26 C27 1.391(7) . ?
C2 C22 1.394(8) . ?
C30 C31 1.424(7) . ?
C30 C44 1.395(7) . ?
C7 C6 1.391(7) . ?
C7 C54 1.390(7) . ?
C31 C47 1.393(8) . ?
C57 H57 1.0000 . ?
C57 C40 1.408(7) . ?
C57 C38 1.404(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C35 H35 1.0000 . ?
C35 C37 1.402(8) . ?
C35 C36 1.405(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(8) . ?
C40 H40 1.0000 . ?
C40 C41 1.417(8) . ?
C6 H6 0.9500 . ?
C54 H54 0.9500 . ?
C54 C9 1.387(8) . ?
C41 H41 1.0000 . ?
C41 C34 1.404(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(7) . ?
C37 H37 1.0000 . ?
C37 C43 1.410(7) . ?
C53 H53 1.0000 . ?
C53 C17 1.424(7) . ?
C53 C52 1.414(8) . ?
C42 H42 1.0000 . ?
C42 C43 1.393(9) . ?
C42 C36 1.418(9) . ?
C17 H17 1.0000 . ?
C17 C18 1.401(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(7) . ?
C34 H34 1.0000 . ?
C34 C38 1.419(7) . ?
C38 H38 1.0000 . ?
C46 C45 1.398(8) . ?
C21 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C18 H18 1.0000 . ?
C18 C14 1.413(8) . ?
C52 H52 1.0000 . ?
C52 C14 1.403(8) . ?
C27 H27 0.9500 . ?
C14 H14 1.0000 . ?
C20 H20 0.9500 . ?
C43 H43 1.0000 . ?
C36 H36 1.0000 . ?
C45 H45 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C11 1.340(12) . ?
C13 C58 1.559(13) . ?
C12 H12 1.0000 . ?
C12 C10 1.281(13) . ?
C12 C58 1.398(12) . ?
C11 H11 1.0000 . ?
C11 C10 1.286(12) . ?
C10 H10 1.0000 . ?
C58 H58 1.0000 . ?

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
C56 Ti1 C57 78.05(17) . . ?
C56 Ti1 C35 132.85(19) . . ?
C56 Ti1 C40 105.46(18) . . ?
C56 Ti1 C41 135.38(18) . . ?
C56 Ti1 C37 100.60(19) . . ?
C56 Ti1 C42 89.73(19) . . ?
C56 Ti1 C34 120.64(19) . . ?
C56 Ti1 C38 86.44(18) . . ?
C56 Ti1 C43 76.30(18) . . ?
C56 Ti1 C36 124.56(19) . . ?
C31 Ti1 C56 79.1(2) . . ?
C31 Ti1 C57 110.20(19) . . ?
C31 Ti1 C35 119.53(19) . . ?
C31 Ti1 C40 136.08(19) . . ?
C31 Ti1 C41 114.4(2) . . ?
C31 Ti1 C37 135.61(19) . . ?
C31 Ti1 C42 78.1(2) . . ?
C31 Ti1 C34 82.08(19) . . ?
C31 Ti1 C38 79.36(19) . . ?
C31 Ti1 C43 106.1(2) . . ?
C31 Ti1 C36 85.66(19) . . ?
C57 Ti1 C35 124.22(18) . . ?
C57 Ti1 C41 57.34(18) . . ?
C57 Ti1 C42 163.3(2) . . ?
C57 Ti1 C34 57.14(18) . . ?
C57 Ti1 C38 34.43(18) . . ?
C57 Ti1 C43 130.0(2) . . ?
C35 Ti1 C41 79.43(19) . . ?
C35 Ti1 C42 57.51(19) . . ?
C35 Ti1 C34 105.34(19) . . ?
C35 Ti1 C38 136.77(18) . . ?
C40 Ti1 C57 34.70(18) . . ?
C40 Ti1 C35 89.75(19) . . ?
C40 Ti1 C41 34.83(19) . . ?
C40 Ti1 C42 144.08(19) . . ?
C40 Ti1 C34 57.57(18) . . ?
C40 Ti1 C38 57.85(17) . . ?
C40 Ti1 C43 117.6(2) . . ?
C40 Ti1 C36 121.45(19) . . ?
C41 Ti1 C34 34.28(19) . . ?
C37 Ti1 C57 113.13(19) . . ?
C37 Ti1 C35 34.58(19) . . ?
C37 Ti1 C40 87.34(19) . . ?
C37 Ti1 C41 96.93(19) . . ?
C37 Ti1 C42 57.56(19) . . ?
C37 Ti1 C34 130.38(19) . . ?
C37 Ti1 C38 144.96(19) . . ?
C37 Ti1 C43 34.79(19) . . ?
C37 Ti1 C36 57.6(2) . . ?
C42 Ti1 C41 133.7(2) . . ?
C42 Ti1 C34 139.5(2) . . ?
C42 Ti1 C38 157.4(2) . . ?
C38 Ti1 C41 57.52(18) . . ?
C38 Ti1 C34 34.66(18) . . ?
C43 Ti1 C35 57.40(18) . . ?
C43 Ti1 C41 131.55(19) . . ?
C43 Ti1 C42 34.2(2) . . ?
C43 Ti1 C34 162.73(19) . . ?
C43 Ti1 C38 160.33(19) . . ?
C36 Ti1 C57 155.45(19) . . ?
C36 Ti1 C35 34.52(19) . . ?
C36 Ti1 C41 99.5(2) . . ?
C36 Ti1 C42 34.8(2) . . ?
C36 Ti1 C34 109.3(2) . . ?
C36 Ti1 C38 142.3(2) . . ?
C36 Ti1 C43 57.4(2) . . ?
C2 Ti2 C9 79.6(2) . . ?
C2 Ti2 C53 133.1(2) . . ?
C2 Ti2 C17 99.40(19) . . ?
C2 Ti2 C18 76.54(19) . . ?
C2 Ti2 C52 126.2(2) . . ?
C2 Ti2 C14 91.9(2) . . ?
C2 Ti2 C13 132.3(2) . . ?
C2 Ti2 C12 84.6(2) . . ?
C2 Ti2 C11 102.0(3) . . ?
C2 Ti2 C10 77.0(3) . . ?
C2 Ti2 C58 117.8(3) . . ?
C9 Ti2 C53 94.46(19) . . ?
C9 Ti2 C17 76.75(19) . . ?
C9 Ti2 C18 97.75(19) . . ?
C9 Ti2 C52 128.97(19) . . ?
C9 Ti2 C14 131.6(2) . . ?
C9 Ti2 C13 118.3(3) . . ?
C9 Ti2 C12 83.1(2) . . ?
C9 Ti2 C11 135.0(3) . . ?
C9 Ti2 C10 111.1(3) . . ?
C9 Ti2 C58 81.4(3) . . ?
C53 Ti2 C18 58.1(2) . . ?
C53 Ti2 C52 34.75(19) . . ?
C53 Ti2 C14 57.9(2) . . ?
C53 Ti2 C13 91.6(2) . . ?
C53 Ti2 C12 141.3(2) . . ?
C53 Ti2 C11 113.6(3) . . ?
C53 Ti2 C10 144.8(3) . . ?
C17 Ti2 C53 35.28(18) . . ?
C17 Ti2 C18 34.6(2) . . ?
C17 Ti2 C52 57.66(18) . . ?
C17 Ti2 C14 57.66(19) . . ?
C17 Ti2 C13 126.9(2) . . ?
C17 Ti2 C12 158.3(3) . . ?
C17 Ti2 C11 144.4(3) . . ?
C17 Ti2 C10 170.2(3) . . ?
C18 Ti2 C52 57.37(19) . . ?
C18 Ti2 C14 34.71(19) . . ?
C18 Ti2 C12 160.6(2) . . ?
C18 Ti2 C10 136.1(3) . . ?
C14 Ti2 C52 34.3(2) . . ?
C14 Ti2 C10 113.0(3) . . ?
C13 Ti2 C18 135.3(2) . . ?
C13 Ti2 C52 78.9(2) . . ?
C13 Ti2 C14 102.7(3) . . ?
C13 Ti2 C12 57.3(2) . . ?
C13 Ti2 C10 55.4(3) . . ?
C12 Ti2 C52 135.5(2) . . ?
C12 Ti2 C14 143.9(3) . . ?
C12 Ti2 C10 31.3(3) . . ?
C11 Ti2 C18 126.6(3) . . ?
C11 Ti2 C52 86.7(3) . . ?
C11 Ti2 C14 93.3(3) . . ?
C11 Ti2 C13 33.0(3) . . ?
C11 Ti2 C12 52.8(3) . . ?
C11 Ti2 C10 31.5(3) . . ?
C10 Ti2 C52 117.0(3) . . ?
C58 Ti2 C53 106.8(3) . . ?
C58 Ti2 C17 132.1(3) . . ?
C58 Ti2 C18 164.9(3) . . ?
C58 Ti2 C52 111.6(3) . . ?
C58 Ti2 C14 140.9(3) . . ?
C58 Ti2 C13 38.7(3) . . ?
C58 Ti2 C12 34.5(3) . . ?
C58 Ti2 C11 57.8(3) . . ?
C58 Ti2 C10 56.5(3) . . ?
C56 C29 C30 117.4(4) . . ?
C28 C29 C56 119.5(5) . . ?
C28 C29 C30 123.2(5) . . ?
C2 C3 C4 118.0(4) . . ?
C19 C3 C4 122.0(4) . . ?
C19 C3 C2 120.0(5) . . ?
C55 C4 C3 122.8(4) . . ?
C55 C4 C9 119.5(5) . . ?
C9 C4 C3 117.7(4) . . ?
C56 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C56 119.7(5) . . ?
C4 C55 H55 119.3 . . ?
C6 C55 C4 121.4(5) . . ?
C6 C55 H55 119.3 . . ?
C29 C56 Ti1 113.3(4) . . ?
C25 C56 Ti1 127.5(4) . . ?
C25 C56 C29 119.1(4) . . ?
C25 C26 Br49 119.1(4) . . ?
C25 C26 C27 122.4(5) . . ?
C27 C26 Br49 118.5(4) . . ?
C3 C2 Ti2 112.3(4) . . ?
C22 C2 Ti2 129.4(4) . . ?
C22 C2 C3 118.3(5) . . ?
C31 C30 C29 116.9(4) . . ?
C44 C30 C29 123.9(5) . . ?
C44 C30 C31 119.3(5) . . ?
C6 C7 Br24 117.2(4) . . ?
C54 C7 Br24 121.3(4) . . ?
C54 C7 C6 121.6(5) . . ?
C30 C31 Ti1 113.2(4) . . ?
C47 C31 Ti1 128.0(4) . . ?
C47 C31 C30 118.8(5) . . ?
Ti1 C57 H57 125.4 . . ?
C40 C57 Ti1 72.2(3) . . ?
C40 C57 H57 125.4 . . ?
C38 C57 Ti1 73.2(3) . . ?
C38 C57 H57 125.4 . . ?
C38 C57 C40 109.0(5) . . ?
C30 C44 H44 119.1 . . ?
C45 C44 C30 121.7(5) . . ?
C45 C44 H44 119.1 . . ?
Ti1 C35 H35 125.8 . . ?
C37 C35 Ti1 71.9(3) . . ?
C37 C35 H35 125.8 . . ?
C37 C35 C36 108.0(5) . . ?
C36 C35 Ti1 72.6(3) . . ?
C36 C35 H35 125.8 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.4 . . ?
Ti1 C40 H40 126.0 . . ?
C57 C40 Ti1 73.1(3) . . ?
C57 C40 H40 126.0 . . ?
C57 C40 C41 107.4(5) . . ?
C41 C40 Ti1 73.4(3) . . ?
C41 C40 H40 126.0 . . ?
C55 C6 C7 118.4(5) . . ?
C55 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C7 C54 H54 119.7 . . ?
C9 C54 C7 120.5(5) . . ?
C9 C54 H54 119.7 . . ?
Ti1 C41 H41 125.8 . . ?
C40 C41 Ti1 71.7(3) . . ?
C40 C41 H41 125.8 . . ?
C34 C41 Ti1 73.2(3) . . ?
C34 C41 C40 108.1(5) . . ?
C34 C41 H41 125.8 . . ?
C31 C47 H47 119.7 . . ?
C46 C47 C31 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C4 C9 Ti2 112.4(4) . . ?
C54 C9 Ti2 128.9(4) . . ?
C54 C9 C4 118.6(5) . . ?
Ti1 C37 H37 125.7 . . ?
C35 C37 Ti1 73.5(3) . . ?
C35 C37 H37 125.7 . . ?
C35 C37 C43 108.0(5) . . ?
C43 C37 Ti1 73.4(3) . . ?
C43 C37 H37 125.7 . . ?
Ti2 C53 H53 126.2 . . ?
C17 C53 Ti2 72.3(3) . . ?
C17 C53 H53 126.2 . . ?
C52 C53 Ti2 74.0(3) . . ?
C52 C53 H53 126.2 . . ?
C52 C53 C17 107.1(5) . . ?
Ti1 C42 H42 125.8 . . ?
C43 C42 Ti1 72.8(3) . . ?
C43 C42 H42 125.8 . . ?
C43 C42 C36 107.9(5) . . ?
C36 C42 Ti1 72.5(3) . . ?
C36 C42 H42 125.8 . . ?
Ti2 C17 H17 125.6 . . ?
C53 C17 Ti2 72.4(3) . . ?
C53 C17 H17 125.6 . . ?
C18 C17 Ti2 73.4(3) . . ?
C18 C17 C53 108.3(5) . . ?
C18 C17 H17 125.6 . . ?
C2 C22 H22 119.8 . . ?
C21 C22 C2 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
Ti1 C34 H34 125.7 . . ?
C41 C34 Ti1 72.5(3) . . ?
C41 C34 H34 125.7 . . ?
C41 C34 C38 108.3(5) . . ?
C38 C34 Ti1 72.3(3) . . ?
C38 C34 H34 125.7 . . ?
Ti1 C38 H38 126.1 . . ?
C57 C38 Ti1 72.4(3) . . ?
C57 C38 C34 107.3(5) . . ?
C57 C38 H38 126.1 . . ?
C34 C38 Ti1 73.0(3) . . ?
C34 C38 H38 126.1 . . ?
C47 C46 Br48 119.6(4) . . ?
C47 C46 C45 121.1(5) . . ?
C45 C46 Br48 119.3(4) . . ?
C22 C21 Br23 121.1(4) . . ?
C20 C21 Br23 117.2(4) . . ?
C20 C21 C22 121.6(5) . . ?
C3 C19 H19 119.5 . . ?
C20 C19 C3 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
Ti2 C18 H18 125.8 . . ?
C17 C18 Ti2 72.0(3) . . ?
C17 C18 H18 125.8 . . ?
C17 C18 C14 108.0(5) . . ?
C14 C18 Ti2 72.9(3) . . ?
C14 C18 H18 125.8 . . ?
Ti2 C52 H52 125.7 . . ?
C53 C52 Ti2 71.3(3) . . ?
C53 C52 H52 125.7 . . ?
C14 C52 Ti2 72.4(3) . . ?
C14 C52 C53 108.4(5) . . ?
C14 C52 H52 125.7 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 H27 121.0 . . ?
Ti2 C14 H14 125.7 . . ?
C18 C14 Ti2 72.4(3) . . ?
C18 C14 H14 125.7 . . ?
C52 C14 Ti2 73.3(3) . . ?
C52 C14 C18 108.1(5) . . ?
C52 C14 H14 125.7 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 H20 120.7 . . ?
Ti1 C43 H43 125.7 . . ?
C37 C43 Ti1 71.8(3) . . ?
C37 C43 H43 125.7 . . ?
C42 C43 Ti1 73.0(3) . . ?
C42 C43 C37 108.3(5) . . ?
C42 C43 H43 125.7 . . ?
Ti1 C36 H36 125.9 . . ?
C35 C36 Ti1 72.8(3) . . ?
C35 C36 C42 107.7(5) . . ?
C35 C36 H36 125.9 . . ?
C42 C36 Ti1 72.7(3) . . ?
C42 C36 H36 125.9 . . ?
C44 C45 C46 118.5(5) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
Cl1 C51 Cl2 111.0(4) . . ?
Cl1 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 H51A 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
Ti2 C13 H13 128.1 . . ?
C11 C13 Ti2 73.2(4) . . ?
C11 C13 H13 128.1 . . ?
C11 C13 C58 102.9(6) . . ?
C58 C13 Ti2 70.2(4) . . ?
C58 C13 H13 128.1 . . ?
Ti2 C12 H12 123.3 . . ?
C10 C12 Ti2 74.9(4) . . ?
C10 C12 H12 123.3 . . ?
C10 C12 C58 113.3(8) . . ?
C58 C12 Ti2 72.0(4) . . ?
C58 C12 H12 123.3 . . ?
Ti2 C11 H11 122.9 . . ?
C13 C11 Ti2 73.8(4) . . ?
C13 C11 H11 122.9 . . ?
C10 C11 Ti2 75.4(5) . . ?
C10 C11 C13 114.0(9) . . ?
C10 C11 H11 122.9 . . ?
Ti2 C10 H10 124.9 . . ?
C12 C10 Ti2 73.8(5) . . ?
C12 C10 C11 109.9(8) . . ?
C12 C10 H10 124.9 . . ?
C11 C10 Ti2 73.1(4) . . ?
C11 C10 H10 124.9 . . ?
Ti2 C58 H58 129.2 . . ?
C13 C58 Ti2 71.1(4) . . ?
C13 C58 H58 129.2 . . ?
C12 C58 Ti2 73.5(4) . . ?
C12 C58 C13 99.9(7) . . ?
C12 C58 H58 129.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br24 C7 C6 C55 176.8(4) . . . . ?
Br24 C7 C54 C9 -176.5(4) . . . . ?
Br49 C26 C27 C28 -179.9(4) . . . . ?
Br23 C21 C20 C19 -179.1(4) . . . . ?
Br48 C46 C45 C44 -178.9(4) . . . . ?
Ti1 C31 C47 C46 178.1(4) . . . . ?
Ti1 C57 C40 C41 -66.0(3) . . . . ?
Ti1 C57 C38 C34 65.2(3) . . . . ?
Ti1 C35 C37 C43 -65.8(4) . . . . ?
Ti1 C35 C36 C42 64.8(4) . . . . ?
Ti1 C40 C41 C34 -64.7(4) . . . . ?
Ti1 C41 C34 C38 -63.9(3) . . . . ?
Ti1 C37 C43 C42 -64.4(4) . . . . ?
Ti1 C42 C43 C37 63.6(4) . . . . ?
Ti1 C42 C36 C35 -64.9(4) . . . . ?
Ti1 C34 C38 C57 -64.8(3) . . . . ?
Ti2 C2 C22 C21 -177.7(4) . . . . ?
Ti2 C53 C17 C18 65.1(4) . . . . ?
Ti2 C53 C52 C14 -63.3(4) . . . . ?
Ti2 C17 C18 C14 64.5(4) . . . . ?
Ti2 C18 C14 C52 65.1(4) . . . . ?
Ti2 C52 C14 C18 -64.5(4) . . . . ?
Ti2 C13 C11 C10 65.4(6) . . . . ?
Ti2 C13 C58 C12 -68.7(4) . . . . ?
Ti2 C12 C10 C11 -64.7(6) . . . . ?
Ti2 C12 C58 C13 66.8(4) . . . . ?
Ti2 C11 C10 C12 65.2(6) . . . . ?
C29 C30 C31 Ti1 1.9(6) . . . . ?
C29 C30 C31 C47 -179.0(4) . . . . ?
C29 C30 C44 C45 179.3(5) . . . . ?
C29 C28 C27 C26 0.0(7) . . . . ?
C3 C4 C55 C6 -176.9(5) . . . . ?
C3 C4 C9 Ti2 -0.3(6) . . . . ?
C3 C4 C9 C54 177.2(5) . . . . ?
C3 C2 C22 C21 -0.3(8) . . . . ?
C3 C19 C20 C21 0.0(8) . . . . ?
C4 C3 C2 Ti2 -1.8(5) . . . . ?
C4 C3 C2 C22 -179.6(4) . . . . ?
C4 C3 C19 C20 179.7(5) . . . . ?
C4 C55 C6 C7 -0.2(7) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C55 C4 C9 Ti2 -179.5(4) . . . . ?
C55 C4 C9 C54 -2.0(7) . . . . ?
C56 C29 C30 C31 -0.4(6) . . . . ?
C56 C29 C30 C44 179.2(5) . . . . ?
C56 C29 C28 C27 1.7(7) . . . . ?
C56 C25 C26 Br49 -179.9(4) . . . . ?
C56 C25 C26 C27 2.2(8) . . . . ?
C26 C25 C56 Ti1 -179.8(4) . . . . ?
C26 C25 C56 C29 -0.4(7) . . . . ?
C2 C3 C4 C55 -179.4(5) . . . . ?
C2 C3 C4 C9 1.4(7) . . . . ?
C2 C3 C19 C20 0.9(8) . . . . ?
C2 C22 C21 Br23 179.1(4) . . . . ?
C2 C22 C21 C20 1.3(8) . . . . ?
C30 C29 C56 Ti1 -1.4(5) . . . . ?
C30 C29 C56 C25 179.2(4) . . . . ?
C30 C29 C28 C27 -179.0(4) . . . . ?
C30 C31 C47 C46 -0.8(8) . . . . ?
C30 C44 C45 C46 0.2(8) . . . . ?
C7 C54 C9 Ti2 176.8(4) . . . . ?
C7 C54 C9 C4 -0.2(8) . . . . ?
C31 C30 C44 C45 -1.0(8) . . . . ?
C31 C47 C46 Br48 179.2(4) . . . . ?
C31 C47 C46 C45 -0.1(8) . . . . ?
C57 C40 C41 Ti1 65.8(3) . . . . ?
C57 C40 C41 C34 1.1(6) . . . . ?
C44 C30 C31 Ti1 -177.7(4) . . . . ?
C44 C30 C31 C47 1.3(7) . . . . ?
C35 C37 C43 Ti1 65.9(4) . . . . ?
C35 C37 C43 C42 1.6(6) . . . . ?
C28 C29 C56 Ti1 178.1(4) . . . . ?
C28 C29 C56 C25 -1.4(7) . . . . ?
C28 C29 C30 C31 -179.8(5) . . . . ?
C28 C29 C30 C44 -0.1(7) . . . . ?
C40 C57 C38 Ti1 -63.8(3) . . . . ?
C40 C57 C38 C34 1.4(6) . . . . ?
C40 C41 C34 Ti1 63.7(4) . . . . ?
C40 C41 C34 C38 -0.3(6) . . . . ?
C6 C7 C54 C9 2.3(8) . . . . ?
C54 C7 C6 C55 -2.1(8) . . . . ?
C41 C34 C38 Ti1 64.1(4) . . . . ?
C41 C34 C38 C57 -0.7(6) . . . . ?
C47 C46 C45 C44 0.4(8) . . . . ?
C9 C4 C55 C6 2.2(7) . . . . ?
C37 C35 C36 Ti1 -63.6(4) . . . . ?
C37 C35 C36 C42 1.2(6) . . . . ?
C53 C17 C18 Ti2 -64.5(4) . . . . ?
C53 C17 C18 C14 0.0(6) . . . . ?
C53 C52 C14 Ti2 62.6(4) . . . . ?
C53 C52 C14 C18 -2.0(6) . . . . ?
C17 C53 C52 Ti2 65.2(3) . . . . ?
C17 C53 C52 C14 2.0(6) . . . . ?
C17 C18 C14 Ti2 -64.0(4) . . . . ?
C17 C18 C14 C52 1.2(6) . . . . ?
C22 C21 C20 C19 -1.1(8) . . . . ?
C38 C57 C40 Ti1 64.4(3) . . . . ?
C38 C57 C40 C41 -1.6(6) . . . . ?
C19 C3 C4 C55 1.8(7) . . . . ?
C19 C3 C4 C9 -177.3(5) . . . . ?
C19 C3 C2 Ti2 177.0(4) . . . . ?
C19 C3 C2 C22 -0.8(7) . . . . ?
C52 C53 C17 Ti2 -66.3(4) . . . . ?
C52 C53 C17 C18 -1.2(6) . . . . ?
C43 C42 C36 Ti1 64.7(4) . . . . ?
C43 C42 C36 C35 -0.3(6) . . . . ?
C36 C35 C37 Ti1 64.1(4) . . . . ?
C36 C35 C37 C43 -1.7(6) . . . . ?
C36 C42 C43 Ti1 -64.4(4) . . . . ?
C36 C42 C43 C37 -0.8(6) . . . . ?
C13 C11 C10 Ti2 -64.4(5) . . . . ?
C13 C11 C10 C12 0.8(9) . . . . ?
C11 C13 C58 Ti2 66.5(4) . . . . ?
C11 C13 C58 C12 -2.1(7) . . . . ?
C10 C12 C58 Ti2 -64.0(6) . . . . ?
C10 C12 C58 C13 2.8(7) . . . . ?
C58 C13 C11 Ti2 -64.4(4) . . . . ?
C58 C13 C11 C10 1.0(8) . . . . ?
C58 C12 C10 Ti2 62.3(5) . . . . ?
C58 C12 C10 C11 -2.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / hexane'
