# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Piotr Sobota'
_publ_contact_author_email       PLAS@WCHUWR.PL

_publ_section_title              
;
Titanocene as Precursor for Cyclopentadienyl-free
Titanium(III) Manganese(II) Cluster: New Approach for nano-size
Materials
;
loop_
_publ_author_name
'Piotr Sobota'
'M Duczmal'
'Lucjan Jerzykiewicz'
'Jozef Utko'

# Attachment 'Mn4Ti4.cif'

data_CCDC-671160
_database_code_depnum_ccdc_archive 'CCDC 671160'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H84 Cl8 Mn4 O24 Ti4, 2(C7 H8)'
_chemical_formula_sum            'C50 H100 Cl8 Mn4 O24 Ti4'
_chemical_formula_weight         1780.26

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.700(5)
_cell_length_b                   10.787(6)
_cell_length_c                   18.960(6)
_cell_angle_alpha                85.12(3)
_cell_angle_beta                 74.68(3)
_cell_angle_gamma                77.63(3)
_cell_volume                     2060.7(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11381
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28

_exptl_crystal_description       columns
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
CrysAlis RED V1.171.13, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28065
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9425
_reflns_number_gt                5195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_cell_refinement       
'CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_data_reduction        
' CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_structure_solution    'SHELXTL V6.14, Bruker AXS 2003'
_computing_structure_refinement  'SHELXTL V6.14, Bruker AXS 2003'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL V6.14, Bruker AXS 2003'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

A correction for diffuse effects due to the inclusion of disordered solvent
molecules in the crystal structure was made using the SQUEEZE option of PLATON.

Structure Contains Solvent Accessible VOIDS of . 256.00 A^3^
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.08269(5) 0.54857(5) 0.09858(3) 0.01808(13) Uani 1 1 d . . .
Mn2 Mn 0.11150(5) 0.81954(5) 0.31216(3) 0.01902(13) Uani 1 1 d . . .
Ti1 Ti -0.02647(6) 0.59059(5) 0.27901(3) 0.01787(14) Uani 1 1 d . . .
Ti2 Ti -0.05964(6) 0.82578(5) 0.18684(3) 0.01842(14) Uani 1 1 d . . .
Cl1 Cl 0.14785(8) 0.44994(8) 0.01970(4) 0.02269(19) Uani 1 1 d . . .
Cl2 Cl 0.32234(9) 0.86464(9) 0.25763(5) 0.0304(2) Uani 1 1 d . . .
Cl3 Cl -0.15502(9) 0.45818(8) 0.36636(4) 0.0273(2) Uani 1 1 d . . .
Cl4 Cl -0.23895(9) 0.98829(8) 0.16360(5) 0.0265(2) Uani 1 1 d . . .
O10 O 0.1704(2) 0.4707(2) 0.27491(12) 0.0242(5) Uani 1 1 d . . .
O11 O 0.0999(2) 0.69936(19) 0.21608(11) 0.0179(5) Uani 1 1 d . . .
O20 O -0.2957(2) 0.6270(2) 0.15388(12) 0.0228(5) Uani 1 1 d . . .
O21 O -0.1752(2) 0.71849(19) 0.25390(11) 0.0187(5) Uani 1 1 d . . .
O30 O -0.1497(2) 0.3623(2) 0.13172(11) 0.0220(5) Uani 1 1 d . . .
O31 O -0.0216(2) 0.48624(19) 0.19746(11) 0.0192(5) Uani 1 1 d . . .
O40 O 0.0761(2) 0.9208(2) 0.09971(11) 0.0219(5) Uani 1 1 d . . .
O41 O -0.0388(2) 0.72973(19) 0.09901(11) 0.0201(5) Uani 1 1 d . . .
O50 O 0.1798(2) 0.7386(2) 0.41719(13) 0.0284(6) Uani 1 1 d . . .
O51 O -0.0050(2) 0.6837(2) 0.35923(11) 0.0198(5) Uani 1 1 d . . .
O60 O 0.0174(2) 0.9890(2) 0.38633(12) 0.0239(5) Uani 1 1 d . . .
O61 O -0.0351(2) 0.92874(19) 0.26162(11) 0.0188(5) Uani 1 1 d . . .
C11 C 0.2226(3) 0.6223(3) 0.17804(18) 0.0234(8) Uani 1 1 d . . .
H11A H 0.2867 0.6768 0.1545 0.028 Uiso 1 1 calc R . .
H11B H 0.2077 0.5750 0.1395 0.028 Uiso 1 1 calc R . .
C12 C 0.2768(3) 0.5301(3) 0.23293(19) 0.0274(8) Uani 1 1 d . . .
H12A H 0.3516 0.4652 0.2072 0.033 Uiso 1 1 calc R . .
H12B H 0.3088 0.5758 0.2656 0.033 Uiso 1 1 calc R . .
C13 C 0.2129(4) 0.3677(3) 0.3223(2) 0.0362(10) Uani 1 1 d . . .
H13A H 0.2686 0.2965 0.2927 0.054 Uiso 1 1 calc R . .
H13B H 0.1353 0.3402 0.3548 0.054 Uiso 1 1 calc R . .
H13C H 0.2636 0.3964 0.3517 0.054 Uiso 1 1 calc R . .
C21 C -0.3148(3) 0.7219(3) 0.27074(18) 0.0211(8) Uani 1 1 d . . .
H21A H -0.3604 0.8056 0.2554 0.025 Uiso 1 1 calc R . .
H21B H -0.3492 0.7106 0.3242 0.025 Uiso 1 1 calc R . .
C22 C -0.3435(3) 0.6184(3) 0.23209(18) 0.0252(8) Uani 1 1 d . . .
H22A H -0.3021 0.5349 0.2500 0.030 Uiso 1 1 calc R . .
H22B H -0.4402 0.6231 0.2447 0.030 Uiso 1 1 calc R . .
C23 C -0.3753(3) 0.7277(3) 0.12078(19) 0.0295(9) Uani 1 1 d . . .
H23A H -0.4675 0.7173 0.1352 0.044 Uiso 1 1 calc R . .
H23B H -0.3429 0.7248 0.0674 0.044 Uiso 1 1 calc R . .
H23C H -0.3697 0.8097 0.1371 0.044 Uiso 1 1 calc R . .
C31 C 0.0118(3) 0.3505(3) 0.19814(19) 0.0222(8) Uani 1 1 d . . .
H31A H 0.0375 0.3183 0.2438 0.027 Uiso 1 1 calc R . .
H31B H 0.0877 0.3219 0.1562 0.027 Uiso 1 1 calc R . .
C32 C -0.1060(3) 0.2985(3) 0.19322(17) 0.0224(8) Uani 1 1 d . . .
H32A H -0.0806 0.2058 0.1861 0.027 Uiso 1 1 calc R . .
H32B H -0.1776 0.3148 0.2387 0.027 Uiso 1 1 calc R . .
C33 C -0.2734(3) 0.3368(3) 0.12794(19) 0.0303(9) Uani 1 1 d . . .
H33A H -0.2658 0.2450 0.1254 0.045 Uiso 1 1 calc R . .
H33B H -0.2972 0.3793 0.0842 0.045 Uiso 1 1 calc R . .
H33C H -0.3420 0.3684 0.1716 0.045 Uiso 1 1 calc R . .
C41 C 0.0047(3) 0.7924(3) 0.03003(18) 0.0240(8) Uani 1 1 d . . .
H41A H -0.0684 0.8592 0.0200 0.029 Uiso 1 1 calc R . .
H41B H 0.0328 0.7306 -0.0097 0.029 Uiso 1 1 calc R . .
C42 C 0.1193(4) 0.8508(3) 0.03321(17) 0.0264(8) Uani 1 1 d . . .
H42A H 0.1984 0.7839 0.0342 0.032 Uiso 1 1 calc R . .
H42B H 0.1415 0.9081 -0.0098 0.032 Uiso 1 1 calc R . .
C43 C 0.1719(3) 0.9861(3) 0.11099(19) 0.0294(9) Uani 1 1 d . . .
H43A H 0.1909 1.0482 0.0708 0.044 Uiso 1 1 calc R . .
H43B H 0.2533 0.9248 0.1125 0.044 Uiso 1 1 calc R . .
H43C H 0.1370 1.0301 0.1574 0.044 Uiso 1 1 calc R . .
C51 C -0.0212(4) 0.6664(3) 0.43614(18) 0.0278(9) Uani 1 1 d . . .
H51A H -0.0657 0.5940 0.4542 0.033 Uiso 1 1 calc R . .
H51B H -0.0774 0.7435 0.4611 0.033 Uiso 1 1 calc R . .
C52 C 0.1115(4) 0.6409(3) 0.45341(19) 0.0319(9) Uani 1 1 d . . .
H52A H 0.1002 0.6420 0.5069 0.038 Uiso 1 1 calc R . .
H52B H 0.1627 0.5565 0.4359 0.038 Uiso 1 1 calc R . .
C53 C 0.3084(4) 0.7231(4) 0.4301(2) 0.0393(10) Uani 1 1 d . . .
H53A H 0.2999 0.7240 0.4828 0.059 Uiso 1 1 calc R . .
H53B H 0.3506 0.7926 0.4054 0.059 Uiso 1 1 calc R . .
H53C H 0.3625 0.6419 0.4109 0.059 Uiso 1 1 calc R . .
C61 C -0.1348(3) 1.0064(3) 0.31340(18) 0.0230(8) Uani 1 1 d . . .
H61A H -0.1884 0.9531 0.3487 0.028 Uiso 1 1 calc R . .
H61B H -0.1941 1.0663 0.2882 0.028 Uiso 1 1 calc R . .
C62 C -0.0705(4) 1.0791(3) 0.3532(2) 0.0293(9) Uani 1 1 d . . .
H62A H -0.0210 1.1362 0.3186 0.035 Uiso 1 1 calc R . .
H62B H -0.1386 1.1312 0.3911 0.035 Uiso 1 1 calc R . .
C63 C 0.0962(4) 1.0492(3) 0.4179(2) 0.0347(10) Uani 1 1 d . . .
H63A H 0.0382 1.1071 0.4556 0.052 Uiso 1 1 calc R . .
H63B H 0.1493 1.0972 0.3797 0.052 Uiso 1 1 calc R . .
H63C H 0.1549 0.9844 0.4401 0.052 Uiso 1 1 calc R . .
C71 C 0.5252(3) 0.8551(3) 0.60001(19) 0.0272(9) Uani 1 1 d . . .
C72 C 0.6115(4) 0.8460(4) 0.5306(2) 0.0351(10) Uani 1 1 d . . .
H72 H 0.6541 0.9145 0.5105 0.042 Uiso 1 1 calc R . .
C73 C 0.6361(4) 0.7379(4) 0.4902(2) 0.0358(10) Uani 1 1 d . . .
H73 H 0.6946 0.7336 0.4426 0.043 Uiso 1 1 calc R . .
C74 C 0.5772(4) 0.6380(4) 0.5181(2) 0.0361(10) Uani 1 1 d . . .
H74 H 0.5962 0.5636 0.4906 0.043 Uiso 1 1 calc R . .
C75 C 0.4893(4) 0.6458(4) 0.5869(2) 0.0373(10) Uani 1 1 d . . .
H75 H 0.4464 0.5772 0.6063 0.045 Uiso 1 1 calc R . .
C76 C 0.4643(4) 0.7539(4) 0.6272(2) 0.0326(9) Uani 1 1 d . . .
H76 H 0.4044 0.7584 0.6743 0.039 Uiso 1 1 calc R . .
C77 C 0.5014(4) 0.9728(4) 0.6433(2) 0.0403(10) Uani 1 1 d . . .
H77A H 0.4337 0.9667 0.6891 0.060 Uiso 1 1 calc R . .
H77B H 0.4713 1.0477 0.6145 0.060 Uiso 1 1 calc R . .
H77C H 0.5838 0.9804 0.6544 0.060 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0224(3) 0.0174(3) 0.0155(3) -0.0011(2) -0.0056(2) -0.0051(2)
Mn2 0.0211(3) 0.0186(3) 0.0191(3) -0.0002(2) -0.0062(2) -0.0064(2)
Ti1 0.0236(4) 0.0178(3) 0.0144(3) 0.0003(3) -0.0059(3) -0.0078(3)
Ti2 0.0232(4) 0.0175(3) 0.0158(3) -0.0018(3) -0.0059(3) -0.0049(3)
Cl1 0.0257(5) 0.0246(5) 0.0178(4) -0.0022(4) -0.0066(4) -0.0029(4)
Cl2 0.0248(5) 0.0418(6) 0.0278(5) -0.0042(4) -0.0051(4) -0.0144(4)
Cl3 0.0376(6) 0.0293(5) 0.0184(5) 0.0033(4) -0.0067(4) -0.0165(4)
Cl4 0.0296(5) 0.0233(5) 0.0267(5) -0.0007(4) -0.0114(4) -0.0003(4)
O10 0.0256(14) 0.0198(13) 0.0280(14) 0.0055(11) -0.0119(11) -0.0024(10)
O11 0.0187(13) 0.0207(12) 0.0140(12) -0.0009(10) -0.0029(10) -0.0048(10)
O20 0.0210(13) 0.0262(13) 0.0198(13) -0.0055(10) -0.0039(10) -0.0016(10)
O21 0.0171(13) 0.0205(12) 0.0175(12) -0.0046(10) -0.0029(10) -0.0023(10)
O30 0.0261(14) 0.0234(13) 0.0206(13) 0.0019(10) -0.0084(11) -0.0121(11)
O31 0.0245(13) 0.0140(12) 0.0193(12) 0.0006(10) -0.0061(10) -0.0039(10)
O40 0.0274(14) 0.0206(13) 0.0186(13) -0.0019(10) -0.0037(10) -0.0089(10)
O41 0.0310(14) 0.0172(12) 0.0118(12) 0.0029(9) -0.0043(10) -0.0068(10)
O50 0.0312(15) 0.0263(14) 0.0366(15) 0.0101(11) -0.0198(12) -0.0156(11)
O51 0.0272(14) 0.0211(12) 0.0138(12) 0.0030(10) -0.0061(10) -0.0112(10)
O60 0.0305(14) 0.0187(12) 0.0265(13) -0.0069(10) -0.0125(11) -0.0041(11)
O61 0.0234(13) 0.0174(12) 0.0172(12) -0.0038(10) -0.0052(10) -0.0058(10)
C11 0.024(2) 0.0181(18) 0.027(2) -0.0051(15) -0.0052(16) -0.0007(15)
C12 0.024(2) 0.026(2) 0.031(2) -0.0008(17) -0.0050(17) -0.0053(16)
C13 0.046(3) 0.024(2) 0.042(2) 0.0080(18) -0.024(2) -0.0042(18)
C21 0.0157(19) 0.0277(19) 0.0168(18) -0.0038(15) -0.0005(14) -0.0008(15)
C22 0.025(2) 0.030(2) 0.021(2) -0.0034(16) -0.0034(16) -0.0082(16)
C23 0.025(2) 0.037(2) 0.023(2) -0.0058(17) -0.0088(17) 0.0073(17)
C31 0.026(2) 0.0164(18) 0.024(2) -0.0023(15) -0.0079(16) -0.0017(15)
C32 0.032(2) 0.0184(18) 0.0183(19) -0.0015(15) -0.0043(16) -0.0094(16)
C33 0.029(2) 0.036(2) 0.031(2) -0.0039(18) -0.0072(18) -0.0168(18)
C41 0.038(2) 0.0157(18) 0.0202(19) 0.0010(15) -0.0106(16) -0.0060(16)
C42 0.039(2) 0.024(2) 0.0131(18) 0.0006(15) -0.0003(16) -0.0088(17)
C43 0.031(2) 0.033(2) 0.029(2) 0.0059(17) -0.0082(17) -0.0176(18)
C51 0.038(2) 0.031(2) 0.019(2) 0.0004(16) -0.0073(17) -0.0189(18)
C52 0.055(3) 0.026(2) 0.023(2) 0.0099(17) -0.0201(19) -0.0175(19)
C53 0.038(3) 0.048(3) 0.041(3) 0.010(2) -0.023(2) -0.016(2)
C61 0.023(2) 0.0245(19) 0.0187(19) -0.0046(15) -0.0049(15) 0.0017(15)
C62 0.034(2) 0.023(2) 0.032(2) -0.0066(17) -0.0129(18) 0.0005(17)
C63 0.045(3) 0.034(2) 0.033(2) -0.0089(18) -0.019(2) -0.0114(19)
C71 0.021(2) 0.032(2) 0.029(2) -0.0081(17) -0.0103(17) 0.0008(17)
C72 0.031(2) 0.037(2) 0.038(2) -0.0052(19) -0.0071(19) -0.0094(19)
C73 0.031(2) 0.051(3) 0.027(2) -0.007(2) -0.0065(18) -0.010(2)
C74 0.035(2) 0.042(3) 0.034(2) -0.0130(19) -0.014(2) -0.0016(19)
C75 0.033(2) 0.026(2) 0.060(3) -0.003(2) -0.019(2) -0.0111(18)
C76 0.024(2) 0.038(2) 0.035(2) 0.0029(19) -0.0054(17) -0.0059(18)
C77 0.029(2) 0.041(2) 0.051(3) -0.020(2) -0.006(2) -0.0036(19)

_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
Mn1 Cl1 2.579(2) . yes
Mn1 O20 2.252(3) . yes
Mn1 O30 2.261(3) . yes
Mn1 O31 2.154(2) . yes
Mn1 O41 2.107(2) . yes
Mn1 Cl1 2.516(2) 2_565 yes
Mn2 Cl2 2.355(2) . yes
Mn2 O11 2.367(2) . yes
Mn2 O50 2.337(3) . yes
Mn2 O51 2.114(3) . yes
Mn2 O60 2.288(3) . yes
Mn2 O61 2.139(3) . yes
Ti1 Cl3 2.431(2) . yes
Ti1 O10 2.209(3) . yes
Ti1 O11 2.054(2) . yes
Ti1 O21 2.003(2) . yes
Ti1 O31 1.972(2) . yes
Ti1 O51 1.980(2) . yes
Ti2 Cl4 2.413(2) . yes
Ti2 O11 2.111(3) . yes
Ti2 O21 2.004(2) . yes
Ti2 O40 2.230(3) . yes
Ti2 O41 1.974(2) . yes
Ti2 O61 1.975(2) . yes
O10 C12 1.445(4) . no
O10 C13 1.442(4) . no
O11 C11 1.438(4) . no
O20 C22 1.437(4) . no
O20 C23 1.439(4) . no
O21 C21 1.436(4) . no
O30 C32 1.437(4) . no
O30 C33 1.429(4) . no
O31 C31 1.431(4) . no
O40 C42 1.442(4) . no
O40 C43 1.430(4) . no
O41 C41 1.431(4) . no
O50 C52 1.435(4) . no
O50 C53 1.433(5) . no
O51 C51 1.423(4) . no
O60 C62 1.428(4) . no
O60 C63 1.435(5) . no
O61 C61 1.417(4) . no
C11 C12 1.518(5) . no
C21 C22 1.511(5) . no
C31 C32 1.512(5) . no
C41 C42 1.510(5) . no
C51 C52 1.504(6) . no
C61 C62 1.505(5) . no
C71 C72 1.391(5) . no
C71 C76 1.383(5) . no
C71 C77 1.510(5) . no
C72 C73 1.389(6) . no
C73 C74 1.362(6) . no
C74 C75 1.389(5) . no
C75 C76 1.388(6) . no
C11 H11A 0.99 . no
C11 H11B 0.99 . no
C12 H12A 0.99 . no
C12 H12B 0.99 . no
C13 H13A 0.98 . no
C13 H13B 0.98 . no
C13 H13C 0.98 . no
C21 H21A 0.99 . no
C21 H21B 0.99 . no
C22 H22A 0.99 . no
C22 H22B 0.99 . no
C23 H23A 0.98 . no
C23 H23B 0.98 . no
C23 H23C 0.98 . no
C31 H31A 0.99 . no
C31 H31B 0.99 . no
C32 H32A 0.99 . no
C32 H32B 0.99 . no
C33 H33A 0.98 . no
C33 H33B 0.98 . no
C33 H33C 0.98 . no
C41 H41A 0.99 . no
C41 H41B 0.99 . no
C42 H42A 0.99 . no
C42 H42B 0.99 . no
C43 H43A 0.98 . no
C43 H43B 0.98 . no
C43 H43C 0.98 . no
C51 H51A 0.99 . no
C51 H51B 0.99 . no
C52 H52A 0.99 . no
C52 H52B 0.99 . no
C53 H53A 0.98 . no
C53 H53B 0.98 . no
C53 H53C 0.98 . no
C61 H61A 0.99 . no
C61 H61B 0.99 . no
C62 H62A 0.99 . no
C62 H62B 0.99 . no
C63 H63A 0.98 . no
C63 H63B 0.98 . no
C63 H63C 0.98 . no
C72 H72 0.95 . no
C73 H73 0.95 . no
C74 H74 0.95 . no
C75 H75 0.95 . no
C76 H76 0.95 . no
C77 H77A 0.98 . no
C77 H77B 0.98 . no
C77 H77C 0.98 . no

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
Cl1 Mn1 O20 171.40(7) . . yes
Cl1 Mn1 O30 95.69(7) . . yes
Cl1 Mn1 O31 91.04(7) . . yes
Cl1 Mn1 O41 94.61(7) . . yes
Cl1 Mn1 Cl1 82.93(4) . 2_565 yes
O20 Mn1 O30 81.72(9) . . yes
O20 Mn1 O31 96.14(9) . . yes
O20 Mn1 O41 89.73(9) . . yes
Cl1 Mn1 O20 88.84(7) 2_565 . yes
O30 Mn1 O31 74.77(8) . . yes
O30 Mn1 O41 164.15(9) . . yes
Cl1 Mn1 O30 89.50(7) 2_565 . yes
O31 Mn1 O41 93.04(9) . . yes
Cl1 Mn1 O31 162.56(7) 2_565 . yes
Cl1 Mn1 O41 103.72(7) 2_565 . yes
Cl2 Mn2 O11 97.01(7) . . yes
Cl2 Mn2 O50 90.36(7) . . yes
Cl2 Mn2 O51 148.54(7) . . yes
Cl2 Mn2 O60 101.20(7) . . yes
Cl2 Mn2 O61 111.60(7) . . yes
O11 Mn2 O50 126.20(8) . . yes
O11 Mn2 O51 72.40(8) . . yes
O11 Mn2 O60 147.65(9) . . yes
O11 Mn2 O61 72.45(8) . . yes
O50 Mn2 O51 74.13(9) . . yes
O50 Mn2 O60 80.42(8) . . yes
O50 Mn2 O61 150.34(9) . . yes
O51 Mn2 O60 102.87(9) . . yes
O51 Mn2 O61 93.72(9) . . yes
O60 Mn2 O61 76.04(8) . . yes
Cl3 Ti1 O10 97.12(7) . . yes
Cl3 Ti1 O11 171.33(8) . . yes
Cl3 Ti1 O21 98.99(8) . . yes
Cl3 Ti1 O31 91.14(7) . . yes
Cl3 Ti1 O51 91.11(7) . . yes
O10 Ti1 O11 77.13(9) . . yes
O10 Ti1 O21 162.77(9) . . yes
O10 Ti1 O31 83.68(9) . . yes
O10 Ti1 O51 88.37(9) . . yes
O11 Ti1 O21 87.51(9) . . yes
O11 Ti1 O31 94.64(9) . . yes
O11 Ti1 O51 82.31(9) . . yes
O21 Ti1 O31 89.90(9) . . yes
O21 Ti1 O51 97.38(9) . . yes
O31 Ti1 O51 171.96(10) . . yes
Cl4 Ti2 O11 172.93(7) . . yes
Cl4 Ti2 O21 95.61(8) . . yes
Cl4 Ti2 O40 87.38(7) . . yes
Cl4 Ti2 O41 94.72(8) . . yes
Cl4 Ti2 O61 91.43(7) . . yes
O11 Ti2 O21 85.93(9) . . yes
O11 Ti2 O40 92.14(9) . . yes
O11 Ti2 O41 92.03(9) . . yes
O11 Ti2 O61 81.52(9) . . yes
O21 Ti2 O40 170.96(9) . . yes
O21 Ti2 O41 94.41(9) . . yes
O21 Ti2 O61 98.15(9) . . yes
O40 Ti2 O41 76.82(9) . . yes
O40 Ti2 O61 90.29(9) . . yes
O41 Ti2 O61 165.41(10) . . yes
Mn1 Cl1 Mn1 97.08(5) . 2_565 yes
Ti1 O10 C12 112.52(18) . . yes
Ti1 O10 C13 131.2(2) . . yes
C12 O10 C13 113.2(3) . . yes
Mn2 O11 Ti1 96.90(9) . . yes
Mn2 O11 Ti2 96.68(9) . . yes
Mn2 O11 C11 115.88(18) . . yes
Ti1 O11 Ti2 90.87(10) . . yes
Ti1 O11 C11 111.67(17) . . yes
Ti2 O11 C11 136.41(18) . . yes
Mn1 O20 C22 120.83(19) . . yes
Mn1 O20 C23 121.88(19) . . yes
C22 O20 C23 112.9(2) . . yes
Ti1 O21 Ti2 95.55(10) . . yes
Ti1 O21 C21 131.67(18) . . yes
Ti2 O21 C21 132.33(19) . . yes
Mn1 O30 C32 113.69(18) . . yes
Mn1 O30 C33 125.15(18) . . yes
C32 O30 C33 112.5(2) . . yes
Mn1 O31 Ti1 127.84(11) . . yes
Mn1 O31 C31 107.58(18) . . yes
Ti1 O31 C31 124.30(19) . . yes
Ti2 O40 C42 111.11(19) . . yes
Ti2 O40 C43 125.62(19) . . yes
C42 O40 C43 113.7(3) . . yes
Mn1 O41 Ti2 125.74(11) . . yes
Mn1 O41 C41 117.97(18) . . yes
Ti2 O41 C41 116.23(18) . . yes
Mn2 O50 C52 111.8(2) . . yes
Mn2 O50 C53 128.4(2) . . yes
C52 O50 C53 112.2(3) . . yes
Mn2 O51 Ti1 108.11(10) . . yes
Mn2 O51 C51 113.1(2) . . yes
Ti1 O51 C51 137.1(2) . . yes
Mn2 O60 C62 109.64(19) . . yes
Mn2 O60 C63 121.1(2) . . yes
C62 O60 C63 112.0(2) . . yes
Mn2 O61 Ti2 108.94(10) . . yes
Mn2 O61 C61 110.51(18) . . yes
Ti2 O61 C61 127.4(2) . . yes
O11 C11 C12 108.5(3) . . yes
O10 C12 C11 107.3(3) . . yes
O21 C21 C22 110.8(3) . . yes
O20 C22 C21 113.2(3) . . yes
O31 C31 C32 109.4(3) . . yes
O30 C32 C31 106.9(3) . . yes
O41 C41 C42 108.2(3) . . yes
O40 C42 C41 105.8(3) . . yes
O51 C51 C52 109.9(3) . . yes
O50 C52 C51 107.6(3) . . yes
O61 C61 C62 109.0(3) . . yes
O60 C62 C61 107.7(3) . . yes
C72 C71 C76 118.1(3) . . no
C72 C71 C77 119.8(3) . . no
C76 C71 C77 122.2(3) . . no
C71 C72 C73 120.8(4) . . no
C72 C73 C74 120.6(4) . . no
C73 C74 C75 119.6(4) . . no
C74 C75 C76 119.9(4) . . no
C71 C76 C75 121.2(4) . . no
O11 C11 H11A 110 . . no
O11 C11 H11B 110 . . no
C12 C11 H11A 110 . . no
C12 C11 H11B 110 . . no
H11A C11 H11B 108 . . no
O10 C12 H12A 110 . . no
O10 C12 H12B 110 . . no
C11 C12 H12A 110 . . no
C11 C12 H12B 110 . . no
H12A C12 H12B 108 . . no
O10 C13 H13A 110 . . no
O10 C13 H13B 109 . . no
O10 C13 H13C 109 . . no
H13A C13 H13B 109 . . no
H13A C13 H13C 110 . . no
H13B C13 H13C 109 . . no
O21 C21 H21A 109 . . no
O21 C21 H21B 109 . . no
C22 C21 H21A 109 . . no
C22 C21 H21B 109 . . no
H21A C21 H21B 108 . . no
O20 C22 H22A 109 . . no
O20 C22 H22B 109 . . no
C21 C22 H22A 109 . . no
C21 C22 H22B 109 . . no
H22A C22 H22B 108 . . no
O20 C23 H23A 110 . . no
O20 C23 H23B 110 . . no
O20 C23 H23C 109 . . no
H23A C23 H23B 109 . . no
H23A C23 H23C 110 . . no
H23B C23 H23C 109 . . no
O31 C31 H31A 110 . . no
O31 C31 H31B 110 . . no
C32 C31 H31A 110 . . no
C32 C31 H31B 110 . . no
H31A C31 H31B 108 . . no
O30 C32 H32A 110 . . no
O30 C32 H32B 110 . . no
C31 C32 H32A 110 . . no
C31 C32 H32B 110 . . no
H32A C32 H32B 109 . . no
O30 C33 H33A 109 . . no
O30 C33 H33B 109 . . no
O30 C33 H33C 110 . . no
H33A C33 H33B 109 . . no
H33A C33 H33C 109 . . no
H33B C33 H33C 110 . . no
O41 C41 H41A 110 . . no
O41 C41 H41B 110 . . no
C42 C41 H41A 110 . . no
C42 C41 H41B 110 . . no
H41A C41 H41B 108 . . no
O40 C42 H42A 111 . . no
O40 C42 H42B 111 . . no
C41 C42 H42A 111 . . no
C41 C42 H42B 111 . . no
H42A C42 H42B 109 . . no
O40 C43 H43A 109 . . no
O40 C43 H43B 109 . . no
O40 C43 H43C 109 . . no
H43A C43 H43B 110 . . no
H43A C43 H43C 109 . . no
H43B C43 H43C 110 . . no
O51 C51 H51A 110 . . no
O51 C51 H51B 110 . . no
C52 C51 H51A 110 . . no
C52 C51 H51B 110 . . no
H51A C51 H51B 108 . . no
O50 C52 H52A 110 . . no
O50 C52 H52B 110 . . no
C51 C52 H52A 110 . . no
C51 C52 H52B 110 . . no
H52A C52 H52B 108 . . no
O50 C53 H53A 109 . . no
O50 C53 H53B 109 . . no
O50 C53 H53C 109 . . no
H53A C53 H53B 110 . . no
H53A C53 H53C 109 . . no
H53B C53 H53C 109 . . no
O61 C61 H61A 110 . . no
O61 C61 H61B 110 . . no
C62 C61 H61A 110 . . no
C62 C61 H61B 110 . . no
H61A C61 H61B 108 . . no
O60 C62 H62A 110 . . no
O60 C62 H62B 110 . . no
C61 C62 H62A 110 . . no
C61 C62 H62B 110 . . no
H62A C62 H62B 108 . . no
O60 C63 H63A 109 . . no
O60 C63 H63B 109 . . no
O60 C63 H63C 109 . . no
H63A C63 H63B 109 . . no
H63A C63 H63C 109 . . no
H63B C63 H63C 109 . . no
C71 C72 H72 120 . . no
C73 C72 H72 120 . . no
C72 C73 H73 120 . . no
C74 C73 H73 120 . . no
C73 C74 H74 120 . . no
C75 C74 H74 120 . . no
C74 C75 H75 120 . . no
C76 C75 H75 120 . . no
C71 C76 H76 119 . . no
C75 C76 H76 119 . . no
C71 C77 H77A 109 . . no
C71 C77 H77B 109 . . no
C71 C77 H77C 109 . . no
H77A C77 H77B 110 . . no
H77A C77 H77C 109 . . no
H77B C77 H77C 109 . . no

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
O30 Mn1 Cl1 Mn1 88.79(7) . . . 2_565 no
O31 Mn1 Cl1 Mn1 163.59(7) . . . 2_565 no
O41 Mn1 Cl1 Mn1 -103.28(7) . . . 2_565 no
Cl1 Mn1 Cl1 Mn1 0.00(4) 2_565 . . 2_565 no
O30 Mn1 O20 C22 72.0(2) . . . . no
O30 Mn1 O20 C23 -133.2(2) . . . . no
O31 Mn1 O20 C22 -1.6(2) . . . . no
O31 Mn1 O20 C23 153.2(2) . . . . no
O41 Mn1 O20 C22 -94.7(2) . . . . no
O41 Mn1 O20 C23 60.2(2) . . . . no
Cl1 Mn1 O20 C22 161.6(2) 2_565 . . . no
Cl1 Mn1 O20 C23 -43.6(2) 2_565 . . . no
Cl1 Mn1 O30 C32 83.61(19) . . . . no
Cl1 Mn1 O30 C33 -131.4(2) . . . . no
O20 Mn1 O30 C32 -104.65(19) . . . . no
O20 Mn1 O30 C33 40.4(2) . . . . no
O31 Mn1 O30 C32 -5.93(19) . . . . no
O31 Mn1 O30 C33 139.1(2) . . . . no
Cl1 Mn1 O30 C32 166.44(19) 2_565 . . . no
Cl1 Mn1 O30 C33 -48.5(2) 2_565 . . . no
Cl1 Mn1 O31 Ti1 123.73(13) . . . . no
Cl1 Mn1 O31 C31 -62.25(19) . . . . no
O20 Mn1 O31 Ti1 -61.00(15) . . . . no
O20 Mn1 O31 C31 113.02(19) . . . . no
O30 Mn1 O31 Ti1 -140.66(16) . . . . no
O30 Mn1 O31 C31 33.36(19) . . . . no
O41 Mn1 O31 Ti1 29.06(15) . . . . no
O41 Mn1 O31 C31 -156.92(19) . . . . no
Cl1 Mn1 O41 Ti2 -125.90(13) . . . . no
Cl1 Mn1 O41 C41 57.0(2) . . . . no
O20 Mn1 O41 Ti2 61.53(14) . . . . no
O20 Mn1 O41 C41 -115.6(2) . . . . no
O31 Mn1 O41 Ti2 -34.61(14) . . . . no
O31 Mn1 O41 C41 148.2(2) . . . . no
Cl1 Mn1 O41 Ti2 150.27(12) 2_565 . . . no
Cl1 Mn1 O41 C41 -26.9(2) 2_565 . . . no
Cl1 Mn1 Cl1 Mn1 0.00(5) . . 2_565 2_565 no
O20 Mn1 Cl1 Mn1 -177.52(7) . . 2_565 2_565 no
O30 Mn1 Cl1 Mn1 -95.79(7) . . 2_565 2_565 no
O41 Mn1 Cl1 Mn1 93.04(7) . . 2_565 2_565 no
Cl2 Mn2 O11 Ti1 153.33(7) . . . . no
Cl2 Mn2 O11 Ti2 -114.98(8) . . . . no
Cl2 Mn2 O11 C11 35.16(19) . . . . no
O50 Mn2 O11 Ti1 57.72(13) . . . . no
O50 Mn2 O11 Ti2 149.41(9) . . . . no
O50 Mn2 O11 C11 -60.4(2) . . . . no
O51 Mn2 O11 Ti1 3.71(9) . . . . no
O51 Mn2 O11 Ti2 95.40(10) . . . . no
O51 Mn2 O11 C11 -114.5(2) . . . . no
O60 Mn2 O11 Ti1 -82.63(16) . . . . no
O60 Mn2 O11 Ti2 9.06(18) . . . . no
O60 Mn2 O11 C11 159.21(19) . . . . no
O61 Mn2 O11 Ti1 -96.18(10) . . . . no
O61 Mn2 O11 Ti2 -4.49(8) . . . . no
O61 Mn2 O11 C11 145.7(2) . . . . no
Cl2 Mn2 O50 C52 -150.1(2) . . . . no
Cl2 Mn2 O50 C53 -3.5(3) . . . . no
O11 Mn2 O50 C52 -51.1(2) . . . . no
O11 Mn2 O50 C53 95.5(3) . . . . no
O51 Mn2 O50 C52 2.2(2) . . . . no
O51 Mn2 O50 C53 148.8(3) . . . . no
O60 Mn2 O50 C52 108.6(2) . . . . no
O60 Mn2 O50 C53 -104.8(3) . . . . no
O61 Mn2 O50 C52 70.9(3) . . . . no
O61 Mn2 O50 C53 -142.5(3) . . . . no
Cl2 Mn2 O51 Ti1 -78.16(16) . . . . no
Cl2 Mn2 O51 C51 89.5(2) . . . . no
O11 Mn2 O51 Ti1 -4.02(9) . . . . no
O11 Mn2 O51 C51 163.6(2) . . . . no
O50 Mn2 O51 Ti1 -141.27(12) . . . . no
O50 Mn2 O51 C51 26.4(2) . . . . no
O60 Mn2 O51 Ti1 142.77(10) . . . . no
O60 Mn2 O51 C51 -49.6(2) . . . . no
O61 Mn2 O51 Ti1 66.25(11) . . . . no
O61 Mn2 O51 C51 -126.1(2) . . . . no
Cl2 Mn2 O60 C62 101.8(2) . . . . no
Cl2 Mn2 O60 C63 -31.0(2) . . . . no
O11 Mn2 O60 C62 -21.2(3) . . . . no
O11 Mn2 O60 C63 -154.0(2) . . . . no
O50 Mn2 O60 C62 -169.7(2) . . . . no
O50 Mn2 O60 C63 57.5(2) . . . . no
O51 Mn2 O60 C62 -98.6(2) . . . . no
O51 Mn2 O60 C63 128.6(2) . . . . no
O61 Mn2 O60 C62 -7.9(2) . . . . no
O61 Mn2 O60 C63 -140.7(2) . . . . no
Cl2 Mn2 O61 Ti2 95.74(10) . . . . no
Cl2 Mn2 O61 C61 -119.85(18) . . . . no
O11 Mn2 O61 Ti2 5.03(9) . . . . no
O11 Mn2 O61 C61 149.4(2) . . . . no
O50 Mn2 O61 Ti2 -129.11(14) . . . . no
O50 Mn2 O61 C61 15.3(3) . . . . no
O51 Mn2 O61 Ti2 -65.19(11) . . . . no
O51 Mn2 O61 C61 79.21(19) . . . . no
O60 Mn2 O61 Ti2 -167.55(12) . . . . no
O60 Mn2 O61 C61 -23.14(19) . . . . no
Cl3 Ti1 O10 C12 -173.00(19) . . . . no
Cl3 Ti1 O10 C13 -14.8(3) . . . . no
O11 Ti1 O10 C12 0.41(19) . . . . no
O11 Ti1 O10 C13 158.6(3) . . . . no
O31 Ti1 O10 C12 96.7(2) . . . . no
O31 Ti1 O10 C13 -105.2(3) . . . . no
O51 Ti1 O10 C12 -82.1(2) . . . . no
O51 Ti1 O10 C13 76.1(3) . . . . no
O10 Ti1 O11 Mn2 -93.89(9) . . . . no
O10 Ti1 O11 Ti2 169.27(10) . . . . no
O10 Ti1 O11 C11 27.51(19) . . . . no
O21 Ti1 O11 Mn2 93.98(9) . . . . no
O21 Ti1 O11 Ti2 -2.86(9) . . . . no
O21 Ti1 O11 C11 -144.6(2) . . . . no
O31 Ti1 O11 Mn2 -176.32(9) . . . . no
O31 Ti1 O11 Ti2 86.84(9) . . . . no
O31 Ti1 O11 C11 -54.9(2) . . . . no
O51 Ti1 O11 Mn2 -3.81(9) . . . . no
O51 Ti1 O11 Ti2 -100.65(9) . . . . no
O51 Ti1 O11 C11 117.6(2) . . . . no
Cl3 Ti1 O21 Ti2 177.24(7) . . . . no
Cl3 Ti1 O21 C21 -9.9(2) . . . . no
O11 Ti1 O21 Ti2 3.02(9) . . . . no
O11 Ti1 O21 C21 175.8(2) . . . . no
O31 Ti1 O21 Ti2 -91.62(10) . . . . no
O31 Ti1 O21 C21 81.2(2) . . . . no
O51 Ti1 O21 Ti2 84.94(10) . . . . no
O51 Ti1 O21 C21 -102.2(2) . . . . no
Cl3 Ti1 O31 Mn1 125.19(13) . . . . no
Cl3 Ti1 O31 C31 -47.9(2) . . . . no
O10 Ti1 O31 Mn1 -137.77(15) . . . . no
O10 Ti1 O31 C31 49.1(2) . . . . no
O11 Ti1 O31 Mn1 -61.29(15) . . . . no
O11 Ti1 O31 C31 125.6(2) . . . . no
O21 Ti1 O31 Mn1 26.20(15) . . . . no
O21 Ti1 O31 C31 -146.9(2) . . . . no
Cl3 Ti1 O51 Mn2 178.78(9) . . . . no
Cl3 Ti1 O51 C51 15.6(3) . . . . no
O10 Ti1 O51 Mn2 81.69(11) . . . . no
O10 Ti1 O51 C51 -81.5(3) . . . . no
O11 Ti1 O51 Mn2 4.46(10) . . . . no
O11 Ti1 O51 C51 -158.7(3) . . . . no
O21 Ti1 O51 Mn2 -82.01(11) . . . . no
O21 Ti1 O51 C51 114.8(3) . . . . no
O21 Ti2 O11 Mn2 -94.19(9) . . . . no
O21 Ti2 O11 Ti1 2.86(9) . . . . no
O21 Ti2 O11 C11 126.3(3) . . . . no
O40 Ti2 O11 Mn2 94.66(9) . . . . no
O40 Ti2 O11 Ti1 -168.30(9) . . . . no
O40 Ti2 O11 C11 -44.8(3) . . . . no
O41 Ti2 O11 Mn2 171.53(9) . . . . no
O41 Ti2 O11 Ti1 -91.42(9) . . . . no
O41 Ti2 O11 C11 32.0(3) . . . . no
O61 Ti2 O11 Mn2 4.68(9) . . . . no
O61 Ti2 O11 Ti1 101.73(9) . . . . no
O61 Ti2 O11 C11 -134.8(3) . . . . no
Cl4 Ti2 O21 Ti1 -176.02(7) . . . . no
Cl4 Ti2 O21 C21 11.2(2) . . . . no
O11 Ti2 O21 Ti1 -2.94(9) . . . . no
O11 Ti2 O21 C21 -175.7(2) . . . . no
O41 Ti2 O21 Ti1 88.79(10) . . . . no
O41 Ti2 O21 C21 -84.0(2) . . . . no
O61 Ti2 O21 Ti1 -83.76(10) . . . . no
O61 Ti2 O21 C21 103.5(2) . . . . no
Cl4 Ti2 O40 C42 -104.3(2) . . . . no
Cl4 Ti2 O40 C43 111.9(2) . . . . no
O11 Ti2 O40 C42 82.7(2) . . . . no
O11 Ti2 O40 C43 -61.0(2) . . . . no
O41 Ti2 O40 C42 -8.9(2) . . . . no
O41 Ti2 O40 C43 -152.6(2) . . . . no
O61 Ti2 O40 C42 164.3(2) . . . . no
O61 Ti2 O40 C43 20.5(2) . . . . no
Cl4 Ti2 O41 Mn1 -111.68(13) . . . . no
Cl4 Ti2 O41 C41 65.5(2) . . . . no
O11 Ti2 O41 Mn1 70.40(14) . . . . no
O11 Ti2 O41 C41 -112.4(2) . . . . no
O21 Ti2 O41 Mn1 -15.67(15) . . . . no
O21 Ti2 O41 C41 161.5(2) . . . . no
O40 Ti2 O41 Mn1 162.13(15) . . . . no
O40 Ti2 O41 C41 -20.7(2) . . . . no
Cl4 Ti2 O61 Mn2 175.04(9) . . . . no
Cl4 Ti2 O61 C61 38.3(2) . . . . no
O11 Ti2 O61 Mn2 -5.44(10) . . . . no
O11 Ti2 O61 C61 -142.2(2) . . . . no
O21 Ti2 O61 Mn2 79.17(11) . . . . no
O21 Ti2 O61 C61 -57.5(2) . . . . no
O40 Ti2 O61 Mn2 -97.57(11) . . . . no
O40 Ti2 O61 C61 125.7(2) . . . . no
Ti1 O10 C12 C11 -25.9(3) . . . . no
C13 O10 C12 C11 171.8(3) . . . . no
Mn2 O11 C11 C12 58.9(3) . . . . no
Ti1 O11 C11 C12 -50.8(3) . . . . no
Ti2 O11 C11 C12 -166.9(2) . . . . no
Mn1 O20 C22 C21 82.2(3) . . . . no
C23 O20 C22 C21 -74.8(3) . . . . no
Ti1 O21 C21 C22 -67.2(3) . . . . no
Ti2 O21 C21 C22 103.2(3) . . . . no
Mn1 O30 C32 C31 -21.0(3) . . . . no
C33 O30 C32 C31 -170.6(2) . . . . no
Mn1 O31 C31 C32 -57.6(3) . . . . no
Ti1 O31 C31 C32 116.7(2) . . . . no
Ti2 O40 C42 C41 33.3(3) . . . . no
C43 O40 C42 C41 -178.4(2) . . . . no
Mn1 O41 C41 C42 -136.6(2) . . . . no
Ti2 O41 C41 C42 46.0(3) . . . . no
Mn2 O50 C52 C51 -27.7(3) . . . . no
C53 O50 C52 C51 -180.0(3) . . . . no
Mn2 O51 C51 C52 -51.7(3) . . . . no
Ti1 O51 C51 C52 110.9(3) . . . . no
Mn2 O60 C62 C61 35.3(3) . . . . no
C63 O60 C62 C61 172.6(3) . . . . no
Mn2 O61 C61 C62 50.6(3) . . . . no
Ti2 O61 C61 C62 -173.25(19) . . . . no
O11 C11 C12 O10 49.0(3) . . . . no
O21 C21 C22 O20 -58.7(3) . . . . no
O31 C31 C32 O30 51.5(3) . . . . no
O41 C41 C42 O40 -49.8(3) . . . . no
O51 C51 C52 O50 51.1(3) . . . . no
O61 C61 C62 O60 -57.5(3) . . . . no
C76 C71 C72 C73 -0.4(6) . . . . no
C77 C71 C72 C73 179.2(4) . . . . no
C72 C71 C76 C75 0.6(6) . . . . no
C77 C71 C76 C75 -179.0(4) . . . . no
C71 C72 C73 C74 -0.7(7) . . . . no
C72 C73 C74 C75 1.6(7) . . . . no
C73 C74 C75 C76 -1.3(7) . . . . no
C74 C75 C76 C71 0.2(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21A Cl4 0.9900 2.8100 3.490(4) 126.00 . yes
C23 H23B Cl1 0.9800 2.7700 3.483(4) 130.00 2_565 yes
C23 H23C Cl4 0.9800 2.7600 3.669(4) 155.00 . yes
C31 H31B Cl1 0.9900 2.8100 3.488(4) 126.00 . yes
C33 H33A Cl4 0.9800 2.7800 3.719(4) 162.00 1_545 yes
C41 H41B O30 0.9900 2.5000 3.442(4) 159.00 2_565 yes
C51 H51A Cl3 0.9900 2.7700 3.425(4) 124.00 . yes
C52 H52A Cl3 0.9900 2.7100 3.611(4) 152.00 2_566 yes

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.085