##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
tert-butylarsenium(V) tri-μ-chlorido-bis[trichloridotitanium(IV)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H12 As +, Cl9 Ti2 -'
_chemical_formula_sum     'C4 H12 As Cl9 Ti2'
_chemical_formula_iupac     '(C4 H12 As) [Ti2 Cl9]'
_chemical_formula_weight     549.91
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_space_group_name_Hall     '-P 2c 2b'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x, -y+1/2, -z'
    '-x, -y, -z'
    'x, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x, y-1/2, z'
_cell_length_a     9.7061(15)
_cell_length_b     17.855(3)
_cell_length_c     10.4555(16)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1812.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2113
_cell_measurement_theta_min     3.00
_cell_measurement_theta_max     25.05
_cell_measurement_temperature     150(2)
_exptl_crystal_description     rod
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     2.016
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1064
_exptl_absorpt_coefficient_mu     3.995
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2006)'
_exptl_absorpt_correction_T_min     0.4350
_exptl_absorpt_correction_T_max     0.9611
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX'
_diffrn_measurement_method     'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14917
_diffrn_reflns_av_R_equivalents     0.0642
_diffrn_reflns_av_sigmaI/netI     0.0501
_diffrn_reflns_theta_min     3.00
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.984
_diffrn_measured_fraction_theta_full     0.984
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
The protons attached to As were located in the difference map, but it was
necessary to use the DFIX and DANG commands to restrain the protons
into chemically sensible positions.
;
_reflns_number_total     2329
_reflns_number_gt     1767
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0638
_refine_ls_R_factor_gt     0.0407
_refine_ls_wR_factor_gt     0.0766
_refine_ls_wR_factor_ref     0.0809
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_restrained_S_all     1.055
_refine_ls_number_reflns     2329
_refine_ls_number_parameters     94
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0353P)²+0.1344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.012
_refine_ls_shift/su_mean     0.003
_refine_diff_density_max     0.521
_refine_diff_density_min     -0.521
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ti' 'Ti' 0.2776 0.4457
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'As' 'As' 0.0499 2.0058
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2006)'
_computing_cell_refinement     'SAINT (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2009), WinGX (Farrugia, 1999) and enCIFer (Allen
et al., 2004)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.1004(5) 0.1143(3) 0.2500 0.0278(11) Uani d SD 1 . .
    C C2 0.0412(4) 0.1500(3) 0.1313(4) 0.0536(12) Uani d . 1 . .
    H H2A -0.0584 0.1413 0.1285 0.080 Uiso calc R 1 . .
    H H2B 0.0843 0.1279 0.0554 0.080 Uiso calc R 1 . .
    H H2C 0.0594 0.2040 0.1329 0.080 Uiso calc R 1 . .
    C C3 0.0812(6) 0.0302(3) 0.2500 0.0512(17) Uani d S 1 . .
    H H3A -0.0161 0.0184 0.2652 0.077 Uiso calc PR 0.50 . .
    H H3B 0.1376 0.0080 0.3178 0.077 Uiso calc PR 0.50 . .
    H H3C 0.1095 0.0099 0.1670 0.077 Uiso calc PR 0.50 . .
    Cl Cl1 0.29795(10) 0.49756(5) 0.41050(9) 0.0401(3) Uani d . 1 . .
    Cl Cl2 0.13884(13) 0.35901(7) 0.2500 0.0410(3) Uani d S 1 . .
    Cl Cl3 0.58417(12) 0.45463(6) 0.2500 0.0297(3) Uani d S 1 . .
    Cl Cl4 0.43757(9) 0.32605(4) 0.10035(8) 0.0271(2) Uani d . 1 . .
    Cl Cl5 0.78392(9) 0.33445(5) 0.09132(9) 0.0383(2) Uani d . 1 . .
    Cl Cl6 0.63106(12) 0.19435(6) 0.2500 0.0317(3) Uani d S 1 . .
    Ti Ti1 0.33805(8) 0.42016(4) 0.2500 0.0223(2) Uani d S 1 . .
    Ti Ti2 0.64048(8) 0.31853(4) 0.2500 0.0209(2) Uani d S 1 . .
    As As1 0.29634(5) 0.13767(3) 0.2500 0.02911(15) Uani d SD 1 . .
    H H1A 0.3440(17) 0.107(2) 0.124(2) 0.068(14) Uiso d D 1 . .
    H H1B 0.2952(19) 0.2227(6) 0.2500 0.15(4) Uiso d SD 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.509(5) ?
    C1 C2 6_556 1.509(5) ?
    C1 C3 . 1.512(7) ?
    C1 As1 . 1.947(5) ?
    C2 H2A . 0.9800 ?
    C2 H2B . 0.9800 ?
    C2 H2C . 0.9800 ?
    C3 H3A . 0.9800 ?
    C3 H3B . 0.9800 ?
    C3 H3C . 0.9800 ?
    Cl1 Ti1 . 2.2085(10) y
    Cl2 Ti1 . 2.2206(15) y
    Cl3 Ti1 . 2.4668(15) y
    Cl3 Ti2 . 2.4908(14) y
    Cl4 Ti1 . 2.4909(10) y
    Cl4 Ti2 . 2.5189(11) y
    Cl5 Ti2 . 2.1844(10) y
    Cl6 Ti2 . 2.2192(14) y
    Ti1 Cl1 6_556 2.2085(10) ?
    Ti1 Cl4 6_556 2.4909(10) ?
    Ti2 Cl5 6_556 2.1844(10) ?
    Ti2 Cl4 6_556 2.5189(11) ?
    As1 H1A . 1.504(10) y
    As1 H1B . 1.518(10) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C2 . 6_556 110.7(5) ?
    C2 C1 C3 . . 111.9(3) ?
    C2 C1 C3 6_556 . 111.9(3) ?
    C2 C1 As1 . . 106.3(3) ?
    C2 C1 As1 6_556 . 106.3(3) ?
    C3 C1 As1 . . 109.5(3) ?
    C1 C2 H2A . . 109.5 ?
    C1 C2 H2B . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    C1 C2 H2C . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    C1 C3 H3A . . 109.5 ?
    C1 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    C1 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    Ti1 Cl3 Ti2 . . 88.23(4) y
    Ti1 Cl4 Ti2 . . 87.07(3) y
    Cl1 Ti1 Cl1 6_556 . 98.90(6) ?
    Cl1 Ti1 Cl2 6_556 . 98.87(4) ?
    Cl1 Ti1 Cl2 . . 98.87(4) ?
    Cl1 Ti1 Cl3 6_556 . 90.83(4) ?
    Cl1 Ti1 Cl3 . . 90.83(4) ?
    Cl2 Ti1 Cl3 . . 165.00(6) ?
    Cl1 Ti1 Cl4 6_556 . 90.75(3) ?
    Cl1 Ti1 Cl4 . . 165.41(5) ?
    Cl2 Ti1 Cl4 . . 90.34(4) ?
    Cl3 Ti1 Cl4 . . 78.04(4) ?
    Cl1 Ti1 Cl4 6_556 6_556 165.41(5) ?
    Cl1 Ti1 Cl4 . 6_556 90.75(3) ?
    Cl2 Ti1 Cl4 . 6_556 90.34(4) ?
    Cl3 Ti1 Cl4 . 6_556 78.04(4) ?
    Cl4 Ti1 Cl4 . 6_556 77.83(5) ?
    Cl5 Ti2 Cl5 6_556 . 98.84(6) ?
    Cl5 Ti2 Cl6 6_556 . 98.99(4) ?
    Cl5 Ti2 Cl6 . . 98.99(4) ?
    Cl5 Ti2 Cl3 6_556 . 90.74(4) ?
    Cl5 Ti2 Cl3 . . 90.74(4) ?
    Cl6 Ti2 Cl3 . . 164.96(6) ?
    Cl5 Ti2 Cl4 6_556 . 164.40(5) ?
    Cl5 Ti2 Cl4 . . 91.12(4) ?
    Cl6 Ti2 Cl4 . . 91.21(4) ?
    Cl3 Ti2 Cl4 . . 77.08(4) ?
    Cl5 Ti2 Cl4 6_556 6_556 91.12(4) ?
    Cl5 Ti2 Cl4 . 6_556 164.40(5) ?
    Cl6 Ti2 Cl4 . 6_556 91.21(4) ?
    Cl3 Ti2 Cl4 . 6_556 77.08(4) ?
    Cl4 Ti2 Cl4 . 6_556 76.80(5) ?
    C1 As1 H1A . . 102.9(7) ?
    C1 As1 H1B . . 102.0(7) ?
    H1A As1 H1B . . 111.4(15) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Ti2 Cl3 Ti1 Cl1 . . . 6_556 -130.54(3) ?
    Ti2 Cl3 Ti1 Cl1 . . . . 130.54(3) ?
    Ti2 Cl3 Ti1 Cl2 . . . . 0.0 ?
    Ti2 Cl3 Ti1 Cl4 . . . . -39.95(2) ?
    Ti2 Cl3 Ti1 Cl4 . . . 6_556 39.95(2) ?
    Ti2 Cl4 Ti1 Cl1 . . . 6_556 130.14(4) ?
    Ti2 Cl4 Ti1 Cl1 . . . . -1.55(19) ?
    Ti2 Cl4 Ti1 Cl2 . . . . -130.98(4) ?
    Ti2 Cl4 Ti1 Cl3 . . . . 39.45(3) ?
    Ti2 Cl4 Ti1 Cl4 . . . 6_556 -40.70(4) ?
    Ti1 Cl3 Ti2 Cl5 . . . 6_556 -130.57(3) ?
    Ti1 Cl3 Ti2 Cl5 . . . . 130.57(3) ?
    Ti1 Cl3 Ti2 Cl6 . . . . 0.0 ?
    Ti1 Cl3 Ti2 Cl4 . . . . 39.59(2) ?
    Ti1 Cl3 Ti2 Cl4 . . . 6_556 -39.59(2) ?
    Ti1 Cl4 Ti2 Cl5 . . . 6_556 0.27(18) ?
    Ti1 Cl4 Ti2 Cl5 . . . . -129.67(4) ?
    Ti1 Cl4 Ti2 Cl6 . . . . 131.31(3) ?
    Ti1 Cl4 Ti2 Cl3 . . . . -39.17(3) ?
    Ti1 Cl4 Ti2 Cl4 . . . 6_556 40.35(4) ?
data_III
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
bis[bromidotriphenylarsenium(V)]
di-μ-bromido-μ-oxido-bis[tribromidotitanium(IV)]
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C18 H15 As Br +), Br8 O Ti2 2-'
_chemical_formula_sum     'C36 H30 As2 Br10 O Ti2'
_chemical_formula_iupac     '(C18 H15 As Br)2 [Ti2 Br8 O]'
_chemical_formula_weight     1523.34
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.4991(2)
_cell_length_b     10.7921(3)
_cell_length_c     21.5971(6)
_cell_angle_alpha     81.2100(10)
_cell_angle_beta     83.017(2)
_cell_angle_gamma     67.4480(10)
_cell_volume     2228.12(10)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     40727
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     120(2)
_exptl_crystal_description     lath
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.271
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1428
_exptl_absorpt_coefficient_mu     10.828
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min     0.2207
_exptl_absorpt_correction_T_max     0.4779
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_monochromator     '10cm confocal mirrors'
_diffrn_measurement_device_type
                               'Bruker Nonius APEXII CCD camera on κ-goniostat'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     4096x4096
_diffrn_reflns_number     33234
_diffrn_reflns_av_R_equivalents     0.0531
_diffrn_reflns_av_sigmaI/netI     0.0615
_diffrn_reflns_theta_min     2.94
_diffrn_reflns_theta_max     27.59
_diffrn_reflns_theta_full     27.59
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     10149
_reflns_number_gt     7721
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0788
_refine_ls_R_factor_gt     0.0500
_refine_ls_wR_factor_gt     0.0896
_refine_ls_wR_factor_ref     0.1011
_refine_ls_goodness_of_fit_ref     1.141
_refine_ls_restrained_S_all     1.141
_refine_ls_number_reflns     10149
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0000P)²+15.7068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.015
_refine_ls_shift/su_mean     0.002
_refine_diff_density_max     1.061
_refine_diff_density_min     -1.073
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Ti' 'Ti' 0.2776 0.4457
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'As' 'As' 0.0499 2.0058
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         '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'
_computing_data_collection     'COLLECT (Nonius, 1998)'
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2009), WinGX (Farrugia, 1999) and enCIFer (Allen
et al., 2004)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 1.2649(7) 0.9500(8) 0.0355(3) 0.0302(17) Uani d . 1 . .
    C C2 1.3277(8) 1.0193(10) -0.0089(4) 0.040(2) Uani d . 1 . .
    H H2 1.3096 1.1118 -0.0066 0.048 Uiso calc R 1 . .
    C C3 1.4167(9) 0.9540(10) -0.0565(4) 0.047(2) Uani d . 1 . .
    H H3 1.4594 1.0008 -0.0876 0.056 Uiso calc R 1 . .
    C C4 1.4420(8) 0.8204(11) -0.0579(4) 0.051(2) Uani d . 1 . .
    H H4 1.5051 0.7745 -0.0899 0.061 Uiso calc R 1 . .
    C C5 1.3797(9) 0.7496(10) -0.0150(5) 0.054(3) Uani d . 1 . .
    H H5 1.3974 0.6575 -0.0181 0.065 Uiso calc R 1 . .
    C C6 1.2893(8) 0.8154(9) 0.0337(4) 0.041(2) Uani d . 1 . .
    H H6 1.2462 0.7686 0.0645 0.049 Uiso calc R 1 . .
    C C7 1.0360(7) 0.9497(6) 0.1451(3) 0.0219(14) Uani d . 1 . .
    C C8 0.8936(7) 1.0037(7) 0.1391(3) 0.0236(15) Uani d . 1 . .
    H H8 0.8519 1.0876 0.1143 0.028 Uiso calc R 1 . .
    C C9 0.8143(8) 0.9339(8) 0.1696(4) 0.0336(18) Uani d . 1 . .
    H H9 0.7172 0.9702 0.1662 0.040 Uiso calc R 1 . .
    C C10 0.8744(8) 0.8119(8) 0.2050(4) 0.0362(19) Uani d . 1 . .
    H H10 0.8188 0.7637 0.2252 0.043 Uiso calc R 1 . .
    C C11 1.0171(9) 0.7584(8) 0.2115(4) 0.041(2) Uani d . 1 . .
    H H11 1.0579 0.6741 0.2362 0.049 Uiso calc R 1 . .
    C C12 1.0986(8) 0.8271(7) 0.1824(4) 0.0346(18) Uani d . 1 . .
    H H12 1.1951 0.7924 0.1874 0.041 Uiso calc R 1 . .
    C C13 1.0309(7) 1.2196(7) 0.0664(3) 0.0257(15) Uani d . 1 . .
    C C14 0.9696(7) 1.3196(7) 0.1055(4) 0.0332(18) Uani d . 1 . .
    H H14 0.9899 1.3026 0.1484 0.040 Uiso calc R 1 . .
    C C15 0.8781(8) 1.4454(8) 0.0819(4) 0.044(2) Uani d . 1 . .
    H H15 0.8353 1.5149 0.1084 0.053 Uiso calc R 1 . .
    C C16 0.8497(9) 1.4684(9) 0.0188(5) 0.049(2) Uani d . 1 . .
    H H16 0.7862 1.5535 0.0023 0.058 Uiso calc R 1 . .
    C C17 0.9138(10) 1.3679(9) -0.0198(5) 0.054(3) Uani d . 1 . .
    H H17 0.8953 1.3859 -0.0629 0.065 Uiso calc R 1 . .
    C C18 1.0043(8) 1.2415(8) 0.0027(4) 0.0375(19) Uani d . 1 . .
    H H18 1.0469 1.1722 -0.0240 0.045 Uiso calc R 1 . .
    C C19 1.0729(6) 0.7056(6) 0.4714(3) 0.0189(13) Uani d . 1 . .
    C C20 1.0687(7) 0.7117(6) 0.5362(3) 0.0208(14) Uani d . 1 . .
    H H20 0.9889 0.7704 0.5575 0.025 Uiso calc R 1 . .
    C C21 1.1835(7) 0.6302(7) 0.5682(3) 0.0257(15) Uani d . 1 . .
    H H21 1.1830 0.6340 0.6119 0.031 Uiso calc R 1 . .
    C C22 1.2986(7) 0.5438(7) 0.5378(4) 0.0265(16) Uani d . 1 . .
    H H22 1.3765 0.4889 0.5608 0.032 Uiso calc R 1 . .
    C C23 1.3023(7) 0.5358(7) 0.4733(4) 0.0275(16) Uani d . 1 . .
    H H23 1.3813 0.4748 0.4526 0.033 Uiso calc R 1 . .
    C C24 1.1883(7) 0.6186(7) 0.4404(3) 0.0237(15) Uani d . 1 . .
    H H24 1.1895 0.6157 0.3966 0.028 Uiso calc R 1 . .
    C C25 0.7694(6) 0.9151(6) 0.4822(3) 0.0174(13) Uani d . 1 . .
    C C26 0.7256(6) 1.0539(7) 0.4803(3) 0.0211(14) Uani d . 1 . .
    H H26 0.7649 1.1046 0.4497 0.025 Uiso calc R 1 . .
    C C27 0.6214(7) 1.1174(7) 0.5250(4) 0.0278(16) Uani d . 1 . .
    H H27 0.5896 1.2125 0.5250 0.033 Uiso calc R 1 . .
    C C28 0.5647(7) 1.0421(8) 0.5689(3) 0.0269(16) Uani d . 1 . .
    H H28 0.4945 1.0861 0.5991 0.032 Uiso calc R 1 . .
    C C29 0.6085(7) 0.9050(7) 0.5694(3) 0.0233(15) Uani d . 1 . .
    H H29 0.5680 0.8547 0.5997 0.028 Uiso calc R 1 . .
    C C30 0.7112(7) 0.8392(7) 0.5261(3) 0.0218(14) Uani d . 1 . .
    H H30 0.7417 0.7442 0.5262 0.026 Uiso calc R 1 . .
    C C31 0.9675(6) 0.9486(6) 0.3670(3) 0.0199(14) Uani d . 1 . .
    C C32 0.8731(7) 1.0345(6) 0.3243(3) 0.0206(14) Uani d . 1 . .
    H H32 0.7897 1.0220 0.3206 0.025 Uiso calc R 1 . .
    C C33 0.9024(7) 1.1377(6) 0.2874(3) 0.0221(14) Uani d . 1 . .
    H H33 0.8384 1.1976 0.2585 0.027 Uiso calc R 1 . .
    C C34 1.0252(7) 1.1536(6) 0.2924(3) 0.0215(14) Uani d . 1 . .
    H H34 1.0447 1.2254 0.2672 0.026 Uiso calc R 1 . .
    C C35 1.1198(6) 1.0664(7) 0.3337(3) 0.0202(14) Uani d . 1 . .
    H H35 1.2039 1.0784 0.3364 0.024 Uiso calc R 1 . .
    C C36 1.0935(6) 0.9620(7) 0.3711(3) 0.0217(14) Uani d . 1 . .
    H H36 1.1593 0.9007 0.3988 0.026 Uiso calc R 1 . .
    Ti Ti1 0.38099(11) 0.38273(11) 0.24776(6) 0.0191(2) Uani d . 1 . .
    Ti Ti2 0.54158(12) 0.56884(11) 0.24577(6) 0.0207(3) Uani d . 1 . .
    As As1 1.14537(7) 1.04330(7) 0.10065(3) 0.02218(15) Uani d . 1 . .
    As As2 0.91853(6) 0.82276(6) 0.42600(3) 0.01701(14) Uani d . 1 . .
    Br Br1 1.27908(7) 1.06628(7) 0.16974(3) 0.02563(16) Uani d . 1 . .
    Br Br2 0.84449(7) 0.69685(7) 0.37439(3) 0.02562(16) Uani d . 1 . .
    Br Br3 0.25392(7) 0.41739(7) 0.15637(4) 0.03071(17) Uani d . 1 . .
    Br Br4 0.18687(7) 0.40060(7) 0.32395(3) 0.02539(16) Uani d . 1 . .
    Br Br5 0.47508(6) 0.12789(6) 0.25888(3) 0.02162(14) Uani d . 1 . .
    Br Br6 0.61458(6) 0.36150(6) 0.17685(3) 0.02037(14) Uani d . 1 . .
    Br Br7 0.54759(6) 0.36068(6) 0.33780(3) 0.02021(14) Uani d . 1 . .
    Br Br8 0.54079(8) 0.72092(7) 0.15139(4) 0.03399(18) Uani d . 1 . .
    Br Br9 0.46219(8) 0.73170(7) 0.32042(4) 0.03552(19) Uani d . 1 . .
    Br Br10 0.79291(7) 0.50372(6) 0.25995(3) 0.02369(15) Uani d . 1 . .
    O O1 0.3752(4) 0.5545(4) 0.2419(2) 0.0228(10) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C6 . 1.380(11) ?
    C1 C2 . 1.385(11) ?
    C1 As1 . 1.899(7) y
    C2 C3 . 1.382(11) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.367(13) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.375(13) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.407(12) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.396(9) ?
    C7 C12 . 1.402(9) ?
    C7 As1 . 1.893(7) y
    C8 C9 . 1.375(10) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.374(11) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.400(12) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.375(11) ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.381(11) ?
    C13 C18 . 1.403(10) ?
    C13 As1 . 1.909(7) y
    C14 C15 . 1.391(10) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.395(13) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.380(14) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.384(11) ?
    C17 H17 . 0.9500 ?
    C18 H18 . 0.9500 ?
    C19 C24 . 1.385(9) ?
    C19 C20 . 1.406(9) ?
    C19 As2 . 1.904(6) y
    C20 C21 . 1.380(9) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.374(10) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.404(10) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.389(9) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.384(9) ?
    C25 C30 . 1.396(9) ?
    C25 As2 . 1.905(6) y
    C26 C27 . 1.403(9) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.383(10) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.370(10) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.383(9) ?
    C29 H29 . 0.9500 ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.396(9) ?
    C31 C36 . 1.398(9) ?
    C31 As2 . 1.893(7) y
    C32 C33 . 1.378(9) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.384(9) ?
    C33 H33 . 0.9500 ?
    C34 C35 . 1.382(9) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.380(9) ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
    Ti1 O1 . 1.817(5) ?
    Ti1 Br3 . 2.4182(14) ?
    Ti1 Br4 . 2.4246(13) ?
    Ti1 Br5 . 2.5237(13) ?
    Ti1 Br6 . 2.6787(13) ?
    Ti1 Br7 . 2.6952(13) ?
    Ti1 Ti2 . 3.0713(16) ?
    Ti2 O1 . 1.825(5) ?
    Ti2 Br9 . 2.4079(14) ?
    Ti2 Br8 . 2.4125(14) ?
    Ti2 Br10 . 2.5017(13) ?
    Ti2 Br6 . 2.6898(13) ?
    Ti2 Br7 . 2.7493(14) ?
    As1 Br1 . 2.2689(10) y
    As2 Br2 . 2.2753(9) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C6 C1 C2 . . 121.5(7) ?
    C6 C1 As1 . . 119.9(6) ?
    C2 C1 As1 . . 118.6(6) ?
    C3 C2 C1 . . 120.1(9) ?
    C3 C2 H2 . . 120.0 ?
    C1 C2 H2 . . 120.0 ?
    C4 C3 C2 . . 118.4(9) ?
    C4 C3 H3 . . 120.8 ?
    C2 C3 H3 . . 120.8 ?
    C3 C4 C5 . . 122.7(9) ?
    C3 C4 H4 . . 118.6 ?
    C5 C4 H4 . . 118.6 ?
    C4 C5 C6 . . 119.1(9) ?
    C4 C5 H5 . . 120.5 ?
    C6 C5 H5 . . 120.5 ?
    C1 C6 C5 . . 118.2(8) ?
    C1 C6 H6 . . 120.9 ?
    C5 C6 H6 . . 120.9 ?
    C8 C7 C12 . . 121.1(6) ?
    C8 C7 As1 . . 118.9(5) ?
    C12 C7 As1 . . 120.0(5) ?
    C9 C8 C7 . . 119.0(6) ?
    C9 C8 H8 . . 120.5 ?
    C7 C8 H8 . . 120.5 ?
    C10 C9 C8 . . 120.6(7) ?
    C10 C9 H9 . . 119.7 ?
    C8 C9 H9 . . 119.7 ?
    C9 C10 C11 . . 120.3(7) ?
    C9 C10 H10 . . 119.9 ?
    C11 C10 H10 . . 119.9 ?
    C12 C11 C10 . . 120.4(7) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C11 C12 C7 . . 118.5(7) ?
    C11 C12 H12 . . 120.7 ?
    C7 C12 H12 . . 120.7 ?
    C14 C13 C18 . . 121.7(7) ?
    C14 C13 As1 . . 119.4(5) ?
    C18 C13 As1 . . 118.8(6) ?
    C13 C14 C15 . . 119.7(8) ?
    C13 C14 H14 . . 120.2 ?
    C15 C14 H14 . . 120.2 ?
    C14 C15 C16 . . 119.3(9) ?
    C14 C15 H15 . . 120.4 ?
    C16 C15 H15 . . 120.4 ?
    C17 C16 C15 . . 120.1(8) ?
    C17 C16 H16 . . 119.9 ?
    C15 C16 H16 . . 119.9 ?
    C16 C17 C18 . . 121.7(9) ?
    C16 C17 H17 . . 119.1 ?
    C18 C17 H17 . . 119.1 ?
    C17 C18 C13 . . 117.4(9) ?
    C17 C18 H18 . . 121.3 ?
    C13 C18 H18 . . 121.3 ?
    C24 C19 C20 . . 121.0(6) ?
    C24 C19 As2 . . 120.1(5) ?
    C20 C19 As2 . . 118.8(5) ?
    C21 C20 C19 . . 118.3(6) ?
    C21 C20 H20 . . 120.9 ?
    C19 C20 H20 . . 120.9 ?
    C22 C21 C20 . . 121.2(7) ?
    C22 C21 H21 . . 119.4 ?
    C20 C21 H21 . . 119.4 ?
    C21 C22 C23 . . 120.7(6) ?
    C21 C22 H22 . . 119.6 ?
    C23 C22 H22 . . 119.6 ?
    C24 C23 C22 . . 118.8(6) ?
    C24 C23 H23 . . 120.6 ?
    C22 C23 H23 . . 120.6 ?
    C19 C24 C23 . . 120.0(7) ?
    C19 C24 H24 . . 120.0 ?
    C23 C24 H24 . . 120.0 ?
    C26 C25 C30 . . 121.8(6) ?
    C26 C25 As2 . . 119.5(5) ?
    C30 C25 As2 . . 118.6(5) ?
    C25 C26 C27 . . 117.9(6) ?
    C25 C26 H26 . . 121.0 ?
    C27 C26 H26 . . 121.0 ?
    C28 C27 C26 . . 120.3(6) ?
    C28 C27 H27 . . 119.9 ?
    C26 C27 H27 . . 119.9 ?
    C29 C28 C27 . . 120.8(6) ?
    C29 C28 H28 . . 119.6 ?
    C27 C28 H28 . . 119.6 ?
    C28 C29 C30 . . 120.4(6) ?
    C28 C29 H29 . . 119.8 ?
    C30 C29 H29 . . 119.8 ?
    C29 C30 C25 . . 118.8(6) ?
    C29 C30 H30 . . 120.6 ?
    C25 C30 H30 . . 120.6 ?
    C32 C31 C36 . . 121.1(6) ?
    C32 C31 As2 . . 119.9(5) ?
    C36 C31 As2 . . 118.7(5) ?
    C33 C32 C31 . . 119.3(6) ?
    C33 C32 H32 . . 120.4 ?
    C31 C32 H32 . . 120.4 ?
    C32 C33 C34 . . 119.8(6) ?
    C32 C33 H33 . . 120.1 ?
    C34 C33 H33 . . 120.1 ?
    C35 C34 C33 . . 120.7(6) ?
    C35 C34 H34 . . 119.7 ?
    C33 C34 H34 . . 119.7 ?
    C36 C35 C34 . . 120.8(6) ?
    C36 C35 H35 . . 119.6 ?
    C34 C35 H35 . . 119.6 ?
    C35 C36 C31 . . 118.3(6) ?
    C35 C36 H36 . . 120.9 ?
    C31 C36 H36 . . 120.9 ?
    O1 Ti1 Br3 . . 96.07(15) ?
    O1 Ti1 Br4 . . 99.12(15) ?
    Br3 Ti1 Br4 . . 95.77(5) ?
    O1 Ti1 Br5 . . 160.37(15) y
    Br3 Ti1 Br5 . . 96.63(5) ?
    Br4 Ti1 Br5 . . 94.42(5) ?
    O1 Ti1 Br6 . . 79.19(15) ?
    Br3 Ti1 Br6 . . 91.99(5) ?
    Br4 Ti1 Br6 . . 172.20(6) ?
    Br5 Ti1 Br6 . . 85.47(4) ?
    O1 Ti1 Br7 . . 78.58(15) ?
    Br3 Ti1 Br7 . . 171.18(6) ?
    Br4 Ti1 Br7 . . 92.02(4) ?
    Br5 Ti1 Br7 . . 86.86(4) ?
    Br6 Ti1 Br7 . . 80.19(4) ?
    O1 Ti1 Ti2 . . 32.58(14) ?
    Br3 Ti1 Ti2 . . 115.57(5) ?
    Br4 Ti1 Ti2 . . 119.91(5) ?
    Br5 Ti1 Ti2 . . 127.80(5) ?
    Br6 Ti1 Ti2 . . 55.27(3) ?
    Br7 Ti1 Ti2 . . 56.50(3) ?
    O1 Ti2 Br9 . . 96.17(15) ?
    O1 Ti2 Br8 . . 99.25(15) ?
    Br9 Ti2 Br8 . . 98.55(5) ?
    O1 Ti2 Br10 . . 160.49(15) y
    Br9 Ti2 Br10 . . 95.17(5) ?
    Br8 Ti2 Br10 . . 94.70(5) ?
    O1 Ti2 Br6 . . 78.76(15) ?
    Br9 Ti2 Br6 . . 170.56(6) ?
    Br8 Ti2 Br6 . . 90.17(5) ?
    Br10 Ti2 Br6 . . 87.66(4) ?
    O1 Ti2 Br7 . . 76.97(14) ?
    Br9 Ti2 Br7 . . 92.12(5) ?
    Br8 Ti2 Br7 . . 169.04(6) ?
    Br10 Ti2 Br7 . . 86.80(4) ?
    Br6 Ti2 Br7 . . 79.03(4) ?
    O1 Ti2 Ti1 . . 32.43(14) ?
    Br9 Ti2 Ti1 . . 117.09(5) ?
    Br8 Ti2 Ti1 . . 117.06(5) ?
    Br10 Ti2 Ti1 . . 128.19(5) ?
    Br6 Ti2 Ti1 . . 54.93(3) ?
    Br7 Ti2 Ti1 . . 54.83(3) ?
    C7 As1 C1 . . 113.0(3) ?
    C7 As1 C13 . . 110.5(3) ?
    C1 As1 C13 . . 109.4(3) ?
    C7 As1 Br1 . . 107.9(2) ?
    C1 As1 Br1 . . 107.7(2) ?
    C13 As1 Br1 . . 108.1(2) ?
    C31 As2 C19 . . 110.8(3) ?
    C31 As2 C25 . . 110.1(3) ?
    C19 As2 C25 . . 110.4(3) ?
    C31 As2 Br2 . . 109.2(2) ?
    C19 As2 Br2 . . 108.9(2) ?
    C25 As2 Br2 . . 107.38(19) ?
    Ti1 Br6 Ti2 . . 69.79(4) y
    Ti1 Br7 Ti2 . . 68.67(4) y
    Ti1 O1 Ti2 . . 115.0(2) y
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6 C1 C2 C3 . . . . 0.2(12) ?
    As1 C1 C2 C3 . . . . 179.2(6) ?
    C1 C2 C3 C4 . . . . -0.9(13) ?
    C2 C3 C4 C5 . . . . 1.8(14) ?
    C3 C4 C5 C6 . . . . -2.0(14) ?
    C2 C1 C6 C5 . . . . -0.4(12) ?
    As1 C1 C6 C5 . . . . -179.3(6) ?
    C4 C5 C6 C1 . . . . 1.2(13) ?
    C12 C7 C8 C9 . . . . -1.1(11) ?
    As1 C7 C8 C9 . . . . 177.9(5) ?
    C7 C8 C9 C10 . . . . -0.6(11) ?
    C8 C9 C10 C11 . . . . 1.3(12) ?
    C9 C10 C11 C12 . . . . -0.2(12) ?
    C10 C11 C12 C7 . . . . -1.5(12) ?
    C8 C7 C12 C11 . . . . 2.2(11) ?
    As1 C7 C12 C11 . . . . -176.8(6) ?
    C18 C13 C14 C15 . . . . 0.6(11) ?
    As1 C13 C14 C15 . . . . -175.3(5) ?
    C13 C14 C15 C16 . . . . -0.1(11) ?
    C14 C15 C16 C17 . . . . -1.0(12) ?
    C15 C16 C17 C18 . . . . 1.7(13) ?
    C16 C17 C18 C13 . . . . -1.1(12) ?
    C14 C13 C18 C17 . . . . -0.1(11) ?
    As1 C13 C18 C17 . . . . 175.9(6) ?
    C24 C19 C20 C21 . . . . 1.0(10) ?
    As2 C19 C20 C21 . . . . -177.4(5) ?
    C19 C20 C21 C22 . . . . -0.9(10) ?
    C20 C21 C22 C23 . . . . -0.2(10) ?
    C21 C22 C23 C24 . . . . 1.1(10) ?
    C20 C19 C24 C23 . . . . 0.0(10) ?
    As2 C19 C24 C23 . . . . 178.3(5) ?
    C22 C23 C24 C19 . . . . -1.0(10) ?
    C30 C25 C26 C27 . . . . 1.1(10) ?
    As2 C25 C26 C27 . . . . -176.1(5) ?
    C25 C26 C27 C28 . . . . -0.4(10) ?
    C26 C27 C28 C29 . . . . -0.3(10) ?
    C27 C28 C29 C30 . . . . 0.5(10) ?
    C28 C29 C30 C25 . . . . 0.2(10) ?
    C26 C25 C30 C29 . . . . -1.0(10) ?
    As2 C25 C30 C29 . . . . 176.2(5) ?
    C36 C31 C32 C33 . . . . -2.8(10) ?
    As2 C31 C32 C33 . . . . 171.3(5) ?
    C31 C32 C33 C34 . . . . 1.0(10) ?
    C32 C33 C34 C35 . . . . 0.6(10) ?
    C33 C34 C35 C36 . . . . -0.4(10) ?
    C34 C35 C36 C31 . . . . -1.3(10) ?
    C32 C31 C36 C35 . . . . 3.0(10) ?
    As2 C31 C36 C35 . . . . -171.2(5) ?
    Br3 Ti1 Ti2 O1 . . . . 57.9(3) ?
    Br4 Ti1 Ti2 O1 . . . . -55.9(3) ?
    Br5 Ti1 Ti2 O1 . . . . -179.9(3) ?
    Br6 Ti1 Ti2 O1 . . . . 131.4(3) ?
    Br7 Ti1 Ti2 O1 . . . . -126.5(3) ?
    O1 Ti1 Ti2 Br9 . . . . 54.5(3) ?
    Br3 Ti1 Ti2 Br9 . . . . 112.45(6) ?
    Br4 Ti1 Ti2 Br9 . . . . -1.36(8) ?
    Br5 Ti1 Ti2 Br9 . . . . -125.33(6) ?
    Br6 Ti1 Ti2 Br9 . . . . -174.09(6) ?
    Br7 Ti1 Ti2 Br9 . . . . -71.96(5) ?
    O1 Ti1 Ti2 Br8 . . . . -62.1(3) ?
    Br3 Ti1 Ti2 Br8 . . . . -4.21(8) ?
    Br4 Ti1 Ti2 Br8 . . . . -118.02(6) ?
    Br5 Ti1 Ti2 Br8 . . . . 118.01(7) ?
    Br6 Ti1 Ti2 Br8 . . . . 69.25(5) ?
    Br7 Ti1 Ti2 Br8 . . . . 171.38(6) ?
    O1 Ti1 Ti2 Br10 . . . . 176.6(3) ?
    Br3 Ti1 Ti2 Br10 . . . . -125.46(7) ?
    Br4 Ti1 Ti2 Br10 . . . . 120.72(7) ?
    Br5 Ti1 Ti2 Br10 . . . . -3.25(10) ?
    Br6 Ti1 Ti2 Br10 . . . . -52.01(6) ?
    Br7 Ti1 Ti2 Br10 . . . . 50.12(6) ?
    O1 Ti1 Ti2 Br6 . . . . -131.4(3) ?
    Br3 Ti1 Ti2 Br6 . . . . -73.45(5) ?
    Br4 Ti1 Ti2 Br6 . . . . 172.73(6) ?
    Br5 Ti1 Ti2 Br6 . . . . 48.76(6) ?
    Br7 Ti1 Ti2 Br6 . . . . 102.13(4) ?
    O1 Ti1 Ti2 Br7 . . . . 126.5(3) ?
    Br3 Ti1 Ti2 Br7 . . . . -175.58(6) ?
    Br4 Ti1 Ti2 Br7 . . . . 70.60(5) ?
    Br5 Ti1 Ti2 Br7 . . . . -53.37(6) ?
    Br6 Ti1 Ti2 Br7 . . . . -102.13(4) ?
    C8 C7 As1 C1 . . . . -111.8(6) ?
    C12 C7 As1 C1 . . . . 67.2(7) ?
    C8 C7 As1 C13 . . . . 11.2(7) ?
    C12 C7 As1 C13 . . . . -169.8(6) ?
    C8 C7 As1 Br1 . . . . 129.3(5) ?
    C12 C7 As1 Br1 . . . . -51.7(6) ?
    C6 C1 As1 C7 . . . . -14.9(7) ?
    C2 C1 As1 C7 . . . . 166.1(6) ?
    C6 C1 As1 C13 . . . . -138.5(6) ?
    C2 C1 As1 C13 . . . . 42.5(7) ?
    C6 C1 As1 Br1 . . . . 104.2(6) ?
    C2 C1 As1 Br1 . . . . -74.8(6) ?
    C14 C13 As1 C7 . . . . 76.0(6) ?
    C18 C13 As1 C7 . . . . -100.0(6) ?
    C14 C13 As1 C1 . . . . -158.9(5) ?
    C18 C13 As1 C1 . . . . 25.0(6) ?
    C14 C13 As1 Br1 . . . . -41.9(6) ?
    C18 C13 As1 Br1 . . . . 142.0(5) ?
    C32 C31 As2 C19 . . . . 173.2(5) ?
    C36 C31 As2 C19 . . . . -12.6(6) ?
    C32 C31 As2 C25 . . . . -64.4(6) ?
    C36 C31 As2 C25 . . . . 109.8(5) ?
    C32 C31 As2 Br2 . . . . 53.3(6) ?
    C36 C31 As2 Br2 . . . . -132.5(5) ?
    C24 C19 As2 C31 . . . . -64.0(6) ?
    C20 C19 As2 C31 . . . . 114.4(5) ?
    C24 C19 As2 C25 . . . . 173.7(5) ?
    C20 C19 As2 C25 . . . . -7.9(6) ?
    C24 C19 As2 Br2 . . . . 56.1(5) ?
    C20 C19 As2 Br2 . . . . -125.5(5) ?
    C26 C25 As2 C31 . . . . -7.8(6) ?
    C30 C25 As2 C31 . . . . 175.0(5) ?
    C26 C25 As2 C19 . . . . 114.9(5) ?
    C30 C25 As2 C19 . . . . -62.4(6) ?
    C26 C25 As2 Br2 . . . . -126.6(5) ?
    C30 C25 As2 Br2 . . . . 56.2(5) ?
    O1 Ti1 Br6 Ti2 . . . . 24.29(15) ?
    Br3 Ti1 Br6 Ti2 . . . . 120.09(5) ?
    Br5 Ti1 Br6 Ti2 . . . . -143.41(5) ?
    Br7 Ti1 Br6 Ti2 . . . . -55.83(4) ?
    O1 Ti2 Br6 Ti1 . . . . -24.22(15) ?
    Br8 Ti2 Br6 Ti1 . . . . -123.62(5) ?
    Br10 Ti2 Br6 Ti1 . . . . 141.68(5) ?
    Br7 Ti2 Br6 Ti1 . . . . 54.50(4) ?
    O1 Ti1 Br7 Ti2 . . . . -26.21(15) ?
    Br4 Ti1 Br7 Ti2 . . . . -125.11(5) ?
    Br5 Ti1 Br7 Ti2 . . . . 140.57(5) ?
    Br6 Ti1 Br7 Ti2 . . . . 54.63(3) ?
    O1 Ti2 Br7 Ti1 . . . . 26.26(15) ?
    Br9 Ti2 Br7 Ti1 . . . . 122.10(5) ?
    Br8 Ti2 Br7 Ti1 . . . . -44.6(3) ?
    Br10 Ti2 Br7 Ti1 . . . . -142.84(5) ?
    Br6 Ti2 Br7 Ti1 . . . . -54.60(3) ?
    Br3 Ti1 O1 Ti2 . . . . -129.8(2) ?
    Br4 Ti1 O1 Ti2 . . . . 133.4(2) ?
    Br5 Ti1 O1 Ti2 . . . . 0.3(7) ?
    Br6 Ti1 O1 Ti2 . . . . -38.9(2) ?
    Br7 Ti1 O1 Ti2 . . . . 43.1(2) ?
    Br9 Ti2 O1 Ti1 . . . . -133.2(2) ?
    Br8 Ti2 O1 Ti1 . . . . 127.1(2) ?
    Br10 Ti2 O1 Ti1 . . . . -8.0(7) ?
    Br6 Ti2 O1 Ti1 . . . . 38.8(2) ?
    Br7 Ti2 O1 Ti1 . . . . -42.4(2) ?
data_global
_journal_date_recd_electronic     2011-01-28
_journal_date_accepted     2011-02-21
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m96
_journal_page_last     m99
_journal_paper_category     FM
_journal_coeditor_code     GG3254
_publ_contact_author_name     'Claire J. Carmalt'
_publ_contact_author_address
;
Department of Chemistry
University College London
20 Gordon Street
London WC1H 0AJ
England
;
_publ_contact_author_email     c.j.carmalt@ucl.ac.uk
_publ_contact_author_phone     '020 7679 7528'
_publ_section_title
;
Novel ion pairs obtained from the reaction of titanium(IV) halides with simple
arsane ligands
;
loop_
    _publ_author_name
    _publ_author_address
    'Thomas, Tegan'
;
Department of Chemistry
University College London
20 Gordon Street
London WC1H 0AJ
England
;
    'Pugh, David'
;
Department of Chemistry
University College London
20 Gordon Street
London WC1H 0AJ
England
;
    'Parkin, Ivan P.'
;
Department of Chemistry
University College London
20 Gordon Street
London WC1H 0AJ
England
;
    'Carmalt, Claire J.'
;
Department of Chemistry
University College London
20 Gordon Street
London WC1H 0AJ
England
;
