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

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Frederic Poineau'
'Kenneth R. Czerwinski'
'Paul M. Forster'
'Laura Gagliardi'
'Alfred P. Sattelberger'

_publ_contact_author_name        'Frederic Poineau'
_publ_contact_author_email       FREDER29@UNLV.NEVADA.EDU

_publ_section_title              
;
Crystal Structure of Octabromoditechnetate(III) and a
Multiconfigurational Quantum Chemical Study of the delta?? delta*
Transition in Quadruply Bonded [M2X8]2- Dimers (M = Tc, Re; X = Cl, Br)
;

# Attachment 'tc2br8_0m.cif'

data_tc2br8_0m
_database_code_depnum_ccdc_archive 'CCDC 720059'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H48 Br4 N O2 Tc'
_chemical_formula_weight         776.25

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'
N N 0.0061 0.0033 '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'
Tc Tc -1.4390 0.7593 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.8959(8)
_cell_length_b                   15.2597(9)
_cell_length_c                   15.5741(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1070(10)
_cell_angle_gamma                90.00
_cell_volume                     3120.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  APEXII
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5630
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         20.95
_reflns_number_total             2907
_reflns_number_gt                2453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_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^)+(0.0464P)^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       none
_refine_ls_number_reflns         2907
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_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
Tc1A Tc 0.01968(3) 0.43754(3) 0.03401(3) 0.02041(19) Uani 0.9196(11) 1 d P . .
Tc1B Tc -0.0250(7) 0.4687(5) -0.0629(7) 0.020 Uiso 0.0501(9) 1 d P . .
Tc2B Tc 0.0715(10) 0.5049(9) -0.0042(10) 0.020 Uiso 0.0303(9) 1 d P . .
Br1 Br 0.11467(4) 0.35981(4) -0.05286(4) 0.03110(19) Uani 1 1 d . . .
Br2 Br -0.04894(5) 0.44196(4) 0.16119(4) 0.0447(2) Uani 1 1 d . . .
Br3 Br -0.12410(4) 0.33907(4) -0.04348(4) 0.0381(2) Uani 1 1 d . . .
Br4 Br 0.18743(4) 0.46151(4) 0.15152(4) 0.0383(2) Uani 1 1 d . . .
N1 N -0.0895(3) 0.2834(3) -0.3558(3) 0.0235(12) Uani 1 1 d . . .
C11 C 0.0092(4) 0.3363(3) -0.3262(4) 0.0279(14) Uani 1 1 d . . .
H11A H -0.0041 0.3940 -0.3568 0.033 Uiso 1 1 calc R . .
H11B H 0.0291 0.3469 -0.2600 0.033 Uiso 1 1 calc R . .
C12 C 0.0987(4) 0.2935(4) -0.3464(4) 0.0332(15) Uani 1 1 d . . .
H12A H 0.1159 0.2372 -0.3135 0.040 Uiso 1 1 calc R . .
H12B H 0.0801 0.2815 -0.4123 0.040 Uiso 1 1 calc R . .
C13 C 0.1890(4) 0.3543(5) -0.3168(5) 0.060(2) Uani 1 1 d . . .
H13A H 0.2056 0.3668 -0.2511 0.073 Uiso 1 1 calc R . .
H13B H 0.1704 0.4105 -0.3499 0.073 Uiso 1 1 calc R . .
C14 C 0.2836(5) 0.3175(5) -0.3333(5) 0.072(2) Uani 1 1 d . . .
H14A H 0.3398 0.3593 -0.3114 0.109 Uiso 1 1 calc R . .
H14B H 0.2689 0.3075 -0.3985 0.109 Uiso 1 1 calc R . .
H14C H 0.3027 0.2619 -0.3006 0.109 Uiso 1 1 calc R . .
C21 C -0.1284(4) 0.2703(3) -0.4580(4) 0.0268(15) Uani 1 1 d . . .
H21A H -0.0776 0.2347 -0.4746 0.032 Uiso 1 1 calc R . .
H21B H -0.1918 0.2354 -0.4734 0.032 Uiso 1 1 calc R . .
C22 C -0.1502(4) 0.3515(3) -0.5174(4) 0.0310(15) Uani 1 1 d . . .
H22A H -0.1967 0.3909 -0.4992 0.037 Uiso 1 1 calc R . .
H22B H -0.0860 0.3836 -0.5099 0.037 Uiso 1 1 calc R . .
C23 C -0.1987(5) 0.3246(4) -0.6157(4) 0.0392(17) Uani 1 1 d . . .
H23A H -0.2644 0.2953 -0.6228 0.047 Uiso 1 1 calc R . .
H23B H -0.1539 0.2817 -0.6316 0.047 Uiso 1 1 calc R . .
C24 C -0.2173(5) 0.4014(4) -0.6813(4) 0.0524(19) Uani 1 1 d . . .
H24A H -0.2486 0.3801 -0.7436 0.079 Uiso 1 1 calc R . .
H24B H -0.1524 0.4300 -0.6756 0.079 Uiso 1 1 calc R . .
H24C H -0.2630 0.4436 -0.6669 0.079 Uiso 1 1 calc R . .
C31 C -0.1637(4) 0.3362(3) -0.3224(4) 0.0266(14) Uani 1 1 d . . .
H31A H -0.1359 0.3402 -0.2554 0.032 Uiso 1 1 calc R . .
H31B H -0.1675 0.3965 -0.3468 0.032 Uiso 1 1 calc R . .
C32 C -0.2713(4) 0.2988(4) -0.3491(4) 0.0309(15) Uani 1 1 d . . .
H32A H -0.2999 0.2935 -0.4160 0.037 Uiso 1 1 calc R . .
H32B H -0.2693 0.2396 -0.3225 0.037 Uiso 1 1 calc R . .
C33 C -0.3381(4) 0.3583(4) -0.3149(4) 0.0360(16) Uani 1 1 d . . .
H33A H -0.3382 0.4177 -0.3405 0.043 Uiso 1 1 calc R . .
H33B H -0.3091 0.3628 -0.2480 0.043 Uiso 1 1 calc R . .
C34 C -0.4473(4) 0.3253(4) -0.3407(4) 0.0414(17) Uani 1 1 d . . .
H34A H -0.4874 0.3655 -0.3169 0.062 Uiso 1 1 calc R . .
H34B H -0.4478 0.2668 -0.3148 0.062 Uiso 1 1 calc R . .
H34C H -0.4770 0.3222 -0.4071 0.062 Uiso 1 1 calc R . .
C41 C -0.0742(4) 0.1914(3) -0.3162(4) 0.0220(14) Uani 1 1 d . . .
H41A H -0.1410 0.1613 -0.3363 0.026 Uiso 1 1 calc R . .
H41B H -0.0289 0.1594 -0.3429 0.026 Uiso 1 1 calc R . .
C42 C -0.0304(4) 0.1835(3) -0.2144(4) 0.0301(16) Uani 1 1 d . . .
H42A H 0.0350 0.2156 -0.1922 0.036 Uiso 1 1 calc R . .
H42B H -0.0779 0.2100 -0.1862 0.036 Uiso 1 1 calc R . .
C43 C -0.0134(4) 0.0886(4) -0.1873(4) 0.0359(16) Uani 1 1 d . . .
H43A H 0.0322 0.0621 -0.2175 0.043 Uiso 1 1 calc R . .
H43B H -0.0793 0.0572 -0.2088 0.043 Uiso 1 1 calc R . .
C44 C 0.0337(5) 0.0767(4) -0.0845(4) 0.0504(19) Uani 1 1 d . . .
H44A H 0.0438 0.0141 -0.0703 0.076 Uiso 1 1 calc R . .
H44B H -0.0120 0.1013 -0.0544 0.076 Uiso 1 1 calc R . .
H44C H 0.0994 0.1069 -0.0630 0.076 Uiso 1 1 calc R . .
C1 C 0.2528(6) 0.9033(6) 0.0896(6) 0.087(3) Uani 1 1 d . . .
H1A H 0.2298 0.9622 0.0671 0.131 Uiso 1 1 calc R . .
H1B H 0.2541 0.8978 0.1526 0.131 Uiso 1 1 calc R . .
H1C H 0.2058 0.8597 0.0519 0.131 Uiso 1 1 calc R . .
C2 C 0.3547(6) 0.8884(5) 0.0852(5) 0.056(2) Uani 1 1 d . . .
C3 C 0.4015(6) 0.8037(5) 0.1165(6) 0.084(3) Uani 1 1 d . . .
H3A H 0.4696 0.8019 0.1106 0.125 Uiso 1 1 calc R . .
H3B H 0.3594 0.7570 0.0796 0.125 Uiso 1 1 calc R . .
H3C H 0.4070 0.7953 0.1803 0.125 Uiso 1 1 calc R . .
O1 O 0.3997(5) 0.9435(4) 0.0582(5) 0.119(2) Uani 1 1 d . . .
O2 O 0.0467(3) 0.1081(3) -0.4582(3) 0.0661(14) Uani 1 1 d . . .
C4 C 0.0882(10) 0.0619(6) -0.5868(8) 0.166(6) Uani 1 1 d . . .
H4A H 0.0398 0.1077 -0.6176 0.248 Uiso 1 1 calc R . .
H4B H 0.0635 0.0049 -0.6143 0.248 Uiso 1 1 calc R . .
H4C H 0.1548 0.0742 -0.5931 0.248 Uiso 1 1 calc R . .
C5 C 0.0982(6) 0.0601(5) -0.4864(7) 0.082(3) Uani 1 1 d . . .
C6 C 0.1673(7) -0.0012(8) -0.4287(10) 0.211(9) Uani 1 1 d . . .
H6A H 0.1689 0.0072 -0.3659 0.316 Uiso 1 1 calc R . .
H6B H 0.2356 0.0081 -0.4324 0.316 Uiso 1 1 calc R . .
H6C H 0.1448 -0.0610 -0.4483 0.316 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
Tc1A 0.0168(3) 0.0237(3) 0.0189(4) 0.0007(2) 0.0034(3) 0.0026(2)
Br1 0.0294(3) 0.0337(4) 0.0306(5) -0.0024(3) 0.0102(3) 0.0082(3)
Br2 0.0581(4) 0.0494(4) 0.0376(5) 0.0140(3) 0.0307(4) 0.0159(3)
Br3 0.0252(3) 0.0320(3) 0.0504(5) -0.0002(3) 0.0034(3) -0.0053(3)
Br4 0.0297(4) 0.0371(4) 0.0325(5) -0.0042(3) -0.0112(3) 0.0054(3)
N1 0.020(2) 0.028(3) 0.024(4) -0.005(2) 0.010(2) -0.002(2)
C11 0.023(3) 0.029(3) 0.028(4) -0.005(3) 0.002(3) -0.008(3)
C12 0.023(3) 0.044(4) 0.033(5) -0.006(3) 0.009(3) -0.004(3)
C13 0.029(4) 0.066(5) 0.089(6) -0.015(4) 0.022(4) -0.016(3)
C14 0.032(4) 0.107(7) 0.085(6) -0.001(5) 0.028(4) -0.011(4)
C21 0.025(3) 0.029(3) 0.029(5) -0.008(3) 0.012(3) -0.002(3)
C22 0.030(3) 0.033(4) 0.032(5) 0.001(3) 0.012(3) -0.003(3)
C23 0.042(4) 0.041(4) 0.031(5) 0.006(3) 0.008(4) -0.002(3)
C24 0.054(4) 0.062(5) 0.036(5) 0.012(4) 0.007(4) 0.000(4)
C31 0.024(3) 0.027(3) 0.026(4) -0.009(3) 0.005(3) 0.002(3)
C32 0.028(3) 0.033(3) 0.033(4) -0.004(3) 0.012(3) -0.001(3)
C33 0.022(3) 0.038(4) 0.051(5) -0.010(3) 0.017(3) -0.003(3)
C34 0.027(3) 0.060(4) 0.039(5) 0.002(3) 0.014(3) -0.001(3)
C41 0.019(3) 0.025(3) 0.018(5) -0.002(3) 0.001(3) 0.000(2)
C42 0.032(3) 0.035(4) 0.020(5) -0.006(3) 0.003(3) -0.007(3)
C43 0.036(3) 0.036(4) 0.035(5) 0.005(3) 0.011(3) 0.000(3)
C44 0.054(4) 0.060(5) 0.032(6) 0.011(4) 0.006(4) -0.009(4)
C1 0.081(6) 0.097(7) 0.090(7) -0.034(5) 0.036(5) -0.001(5)
C2 0.075(5) 0.049(5) 0.043(5) 0.005(4) 0.018(4) -0.011(4)
C3 0.083(6) 0.077(6) 0.080(7) 0.023(5) 0.013(5) 0.005(5)
O1 0.109(5) 0.106(5) 0.143(6) 0.050(4) 0.041(4) -0.017(4)
O2 0.058(3) 0.060(3) 0.096(4) -0.039(3) 0.046(3) -0.008(3)
C4 0.265(15) 0.113(9) 0.215(13) -0.103(9) 0.211(13) -0.108(9)
C5 0.048(5) 0.073(6) 0.140(9) -0.079(6) 0.050(6) -0.042(5)
C6 0.054(6) 0.163(11) 0.33(2) -0.157(12) -0.058(9) 0.045(7)

_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
Tc1A Tc2B 1.486(14) 3_565 ?
Tc1A Tc2B 1.487(14) . ?
Tc1A Tc1B 1.494(8) 3_565 ?
Tc1A Tc1B 1.508(10) . ?
Tc1A Tc1A 2.1625(9) 3_565 ?
Tc1A Br2 2.4643(7) . ?
Tc1A Br4 2.4746(7) . ?
Tc1A Br3 2.4754(7) . ?
Tc1A Br1 2.4796(7) . ?
Tc1B Tc2B 1.454(17) 3_565 ?
Tc1B Tc2B 1.462(17) . ?
Tc1B Tc1A 1.494(8) 3_565 ?
Tc1B Tc1B 2.083(19) 3_565 ?
Tc1B Br4 2.469(9) 3_565 ?
Tc1B Br3 2.485(8) . ?
Tc1B Br2 2.508(9) 3_565 ?
Tc1B Br1 2.521(8) . ?
Tc2B Tc1B 1.454(17) 3_565 ?
Tc2B Tc1A 1.486(14) 3_565 ?
Tc2B Tc2B 2.04(3) 3_565 ?
Tc2B Br1 2.476(14) . ?
Tc2B Br2 2.496(15) 3_565 ?
Tc2B Br4 2.521(15) . ?
Tc2B Br3 2.530(14) 3_565 ?
Br2 Tc2B 2.496(15) 3_565 ?
Br2 Tc1B 2.508(9) 3_565 ?
Br3 Tc2B 2.530(14) 3_565 ?
Br4 Tc1B 2.469(9) 3_565 ?
N1 C21 1.517(7) . ?
N1 C41 1.519(6) . ?
N1 C31 1.527(6) . ?
N1 C11 1.527(6) . ?
C11 C12 1.525(7) . ?
C12 C13 1.507(8) . ?
C13 C14 1.527(9) . ?
C21 C22 1.517(7) . ?
C22 C23 1.513(8) . ?
C23 C24 1.520(8) . ?
C31 C32 1.525(7) . ?
C32 C33 1.514(7) . ?
C33 C34 1.523(7) . ?
C41 C42 1.507(8) . ?
C42 C43 1.505(7) . ?
C43 C44 1.529(8) . ?
C1 C2 1.457(10) . ?
C2 O1 1.202(8) . ?
C2 C3 1.458(9) . ?
O2 C5 1.204(8) . ?
C4 C5 1.524(13) . ?
C5 C6 1.428(13) . ?

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
Tc2B Tc1A Tc2B 86.7(8) 3_565 . ?
Tc2B Tc1A Tc1B 58.7(6) 3_565 3_565 ?
Tc2B Tc1A Tc1B 58.4(7) . 3_565 ?
Tc2B Tc1A Tc1B 58.1(7) 3_565 . ?
Tc2B Tc1A Tc1B 58.4(7) . . ?
Tc1B Tc1A Tc1B 87.8(5) 3_565 . ?
Tc2B Tc1A Tc1A 43.3(5) 3_565 3_565 ?
Tc2B Tc1A Tc1A 43.3(5) . 3_565 ?
Tc1B Tc1A Tc1A 44.2(4) 3_565 3_565 ?
Tc1B Tc1A Tc1A 43.7(3) . 3_565 ?
Tc2B Tc1A Br2 73.7(6) 3_565 . ?
Tc2B Tc1A Br2 132.0(6) . . ?
Tc1B Tc1A Br2 74.1(3) 3_565 . ?
Tc1B Tc1A Br2 130.9(3) . . ?
Tc1A Tc1A Br2 105.50(3) 3_565 . ?
Tc2B Tc1A Br4 130.1(5) 3_565 . ?
Tc2B Tc1A Br4 74.4(6) . . ?
Tc1B Tc1A Br4 72.2(4) 3_565 . ?
Tc1B Tc1A Br4 132.3(3) . . ?
Tc1A Tc1A Br4 104.95(3) 3_565 . ?
Br2 Tc1A Br4 85.42(3) . . ?
Tc2B Tc1A Br3 74.7(5) 3_565 . ?
Tc2B Tc1A Br3 130.1(6) . . ?
Tc1B Tc1A Br3 132.9(3) 3_565 . ?
Tc1B Tc1A Br3 72.6(3) . . ?
Tc1A Tc1A Br3 105.18(3) 3_565 . ?
Br2 Tc1A Br3 86.88(3) . . ?
Br4 Tc1A Br3 149.87(3) . . ?
Tc2B Tc1A Br1 131.6(6) 3_565 . ?
Tc2B Tc1A Br1 72.4(5) . . ?
Tc1B Tc1A Br1 129.7(3) 3_565 . ?
Tc1B Tc1A Br1 73.9(3) . . ?
Tc1A Tc1A Br1 104.41(3) 3_565 . ?
Br2 Tc1A Br1 150.08(3) . . ?
Br4 Tc1A Br1 86.18(2) . . ?
Br3 Tc1A Br1 86.13(3) . . ?
Tc2B Tc1B Tc2B 88.8(9) 3_565 . ?
Tc2B Tc1B Tc1A 60.6(6) 3_565 3_565 ?
Tc2B Tc1B Tc1A 60.4(6) . 3_565 ?
Tc2B Tc1B Tc1A 60.2(7) 3_565 . ?
Tc2B Tc1B Tc1A 60.1(7) . . ?
Tc1A Tc1B Tc1A 92.2(5) 3_565 . ?
Tc2B Tc1B Tc1B 44.6(7) 3_565 3_565 ?
Tc2B Tc1B Tc1B 44.3(7) . 3_565 ?
Tc1A Tc1B Tc1B 46.4(3) 3_565 3_565 ?
Tc1A Tc1B Tc1B 45.8(4) . 3_565 ?
Tc2B Tc1B Br4 75.1(7) 3_565 3_565 ?
Tc2B Tc1B Br4 132.1(7) . 3_565 ?
Tc1A Tc1B Br4 72.6(3) 3_565 3_565 ?
Tc1A Tc1B Br4 134.2(5) . 3_565 ?
Tc1B Tc1B Br4 106.9(5) 3_565 3_565 ?
Tc2B Tc1B Br3 74.9(6) 3_565 . ?
Tc2B Tc1B Br3 131.0(8) . . ?
Tc1A Tc1B Br3 134.5(5) 3_565 . ?
Tc1A Tc1B Br3 72.0(3) . . ?
Tc1B Tc1B Br3 106.2(6) 3_565 . ?
Br4 Tc1B Br3 88.3(3) 3_565 . ?
Tc2B Tc1B Br2 131.0(7) 3_565 3_565 ?
Tc2B Tc1B Br2 72.6(7) . 3_565 ?
Tc1A Tc1B Br2 70.9(3) 3_565 3_565 ?
Tc1A Tc1B Br2 131.7(5) . 3_565 ?
Tc1B Tc1B Br2 104.4(5) 3_565 3_565 ?
Br4 Tc1B Br2 84.6(3) 3_565 3_565 ?
Br3 Tc1B Br2 149.4(4) . 3_565 ?
Tc2B Tc1B Br1 130.7(8) 3_565 . ?
Tc2B Tc1B Br1 71.3(6) . . ?
Tc1A Tc1B Br1 130.6(5) 3_565 . ?
Tc1A Tc1B Br1 70.9(3) . . ?
Tc1B Tc1B Br1 103.3(6) 3_565 . ?
Br4 Tc1B Br1 149.7(4) 3_565 . ?
Br3 Tc1B Br1 85.0(3) . . ?
Br2 Tc1B Br1 86.3(3) 3_565 . ?
Tc1B Tc2B Tc1B 91.2(9) 3_565 . ?
Tc1B Tc2B Tc1A 61.7(7) 3_565 3_565 ?
Tc1B Tc2B Tc1A 60.9(6) . 3_565 ?
Tc1B Tc2B Tc1A 61.0(6) 3_565 . ?
Tc1B Tc2B Tc1A 61.5(7) . . ?
Tc1A Tc2B Tc1A 93.3(8) 3_565 . ?
Tc1B Tc2B Tc2B 45.7(7) 3_565 3_565 ?
Tc1B Tc2B Tc2B 45.4(7) . 3_565 ?
Tc1A Tc2B Tc2B 46.7(6) 3_565 3_565 ?
Tc1A Tc2B Tc2B 46.7(6) . 3_565 ?
Tc1B Tc2B Br1 132.6(9) 3_565 . ?
Tc1B Tc2B Br1 74.7(6) . . ?
Tc1A Tc2B Br1 134.4(8) 3_565 . ?
Tc1A Tc2B Br1 72.7(5) . . ?
Tc2B Tc2B Br1 107.0(9) 3_565 . ?
Tc1B Tc2B Br2 132.1(9) 3_565 3_565 ?
Tc1B Tc2B Br2 73.4(7) . 3_565 ?
Tc1A Tc2B Br2 71.4(6) 3_565 3_565 ?
Tc1A Tc2B Br2 134.0(8) . 3_565 ?
Tc2B Tc2B Br2 105.9(10) 3_565 3_565 ?
Br1 Tc2B Br2 87.5(5) . 3_565 ?
Tc1B Tc2B Br4 71.1(7) 3_565 . ?
Tc1B Tc2B Br4 132.0(9) . . ?
Tc1A Tc2B Br4 131.8(8) 3_565 . ?
Tc1A Tc2B Br4 71.0(6) . . ?
Tc2B Tc2B Br4 104.4(10) 3_565 . ?
Br1 Tc2B Br4 85.3(4) . . ?
Br2 Tc2B Br4 149.7(6) 3_565 . ?
Tc1B Tc2B Br3 71.4(6) 3_565 3_565 ?
Tc1B Tc2B Br3 131.0(8) . 3_565 ?
Tc1A Tc2B Br3 70.7(5) 3_565 3_565 ?
Tc1A Tc2B Br3 131.6(8) . 3_565 ?
Tc2B Tc2B Br3 104.1(9) 3_565 3_565 ?
Br1 Tc2B Br3 148.9(6) . 3_565 ?
Br2 Tc2B Br3 85.0(4) 3_565 3_565 ?
Br4 Tc2B Br3 86.1(4) . 3_565 ?
Tc2B Br1 Tc1A 34.9(3) . . ?
Tc2B Br1 Tc1B 34.0(4) . . ?
Tc1A Br1 Tc1B 35.1(2) . . ?
Tc1A Br2 Tc2B 34.9(3) . 3_565 ?
Tc1A Br2 Tc1B 35.0(2) . 3_565 ?
Tc2B Br2 Tc1B 34.0(4) 3_565 3_565 ?
Tc1A Br3 Tc1B 35.4(2) . . ?
Tc1A Br3 Tc2B 34.5(3) . 3_565 ?
Tc1B Br3 Tc2B 33.7(4) . 3_565 ?
Tc1B Br4 Tc1A 35.2(2) 3_565 . ?
Tc1B Br4 Tc2B 33.9(4) 3_565 . ?
Tc1A Br4 Tc2B 34.6(3) . . ?
C21 N1 C41 105.0(4) . . ?
C21 N1 C31 112.2(4) . . ?
C41 N1 C31 111.7(4) . . ?
C21 N1 C11 111.2(4) . . ?
C41 N1 C11 111.9(4) . . ?
C31 N1 C11 104.9(4) . . ?
C12 C11 N1 115.1(4) . . ?
C13 C12 C11 109.1(5) . . ?
C12 C13 C14 113.4(6) . . ?
C22 C21 N1 117.7(4) . . ?
C23 C22 C21 109.3(5) . . ?
C22 C23 C24 113.1(5) . . ?
C32 C31 N1 114.9(4) . . ?
C33 C32 C31 109.9(4) . . ?
C32 C33 C34 112.4(5) . . ?
C42 C41 N1 117.1(4) . . ?
C43 C42 C41 110.2(5) . . ?
C42 C43 C44 112.5(5) . . ?
O1 C2 C1 122.2(8) . . ?
O1 C2 C3 120.7(8) . . ?
C1 C2 C3 117.1(7) . . ?
O2 C5 C6 121.8(10) . . ?
O2 C5 C4 119.9(10) . . ?
C6 C5 C4 118.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        20.95
_diffrn_measured_fraction_theta_full 0.875
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.074