Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_global 
_journal_coden_Cambridge      186
_audit_creation_method            SHELXL-97 

_publ_contact_author_name        'Prof D Matthias Wagner'
_publ_contact_author_address
;
Prof D Matthias Wagner
Institut for Anorganische Chemie
J.W. Goethe-Universitat Frankfurt
Marie-Curie Str 11
Frankfurt(main)
D-60439
GERMANY
;
_publ_contact_author_email      'MATTHIAS.WAGNER@CHEMIE.UNI-FRANKFURT.DE'


_publ_requested_journal            'Dalton Transactions'

_publ_contact_letter               
; 
This file contains the cifs of two new compounds for deposition in the 
Cambridge Data Base. 
The paper reporting these structures will be submitted to Dalton
Transactions.
;

_publ_section_title
;
Tl(I) complexes of Cymantrene-based Tris(1-pyrazolyl)borates: Polymers and
Macrocycles.
;

loop_
_publ_author_name
_publ_author_address      
'Guo, ShengLi'                          
; 
Institut f\"ur Anorganische Chemie der Universit\"at Frankfurt
Marie-Curie-Strasse 11
D-60439 Frankfurt am Main
Germany
;
'Bats, Jan W.'                          
; 
Institut f\"ur Organische Chemie der Universit\"at Frankfurt
Marie-Curie-Strasse 11
D-60439 Frankfurt am Main
Germany
;  
'Bolte, Michael'                          
; 
Institut f\"ur Organische Chemie der Universit\"at Frankfurt
Marie-Curie-Strasse 11
D-60439 Frankfurt am Main
Germany
;
'Wagner, Matthias'                          
; 
Institut f\"ur Anorganische Chemie der Universit\"at Frankfurt
Marie-Curie-Strasse 11
D-60439 Frankfurt am Main
Germany
;


data_compound_2a
_database_code_CSD                165815
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
'C17 H13 B Mn N6 O3 Tl, 0.5( C7 H8 )'
_chemical_formula_sum
'C20.50 H17 B Mn N6 O3 Tl'
_chemical_formula_weight          665.52

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'
'B'  'B'   0.0013   0.0007
'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'
'O'  'O'   0.0106   0.0060
'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'
'Tl'  'Tl'  -2.8358   9.6688
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P21/c

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

_cell_length_a                    10.2126(8)
_cell_length_b                    9.6558(5)
_cell_length_c                    22.902(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.674(5)
_cell_angle_gamma                 90.00
_cell_volume                      2250.9(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     508
_cell_measurement_theta_min       2.6
_cell_measurement_theta_max       20.6

_exptl_crystal_description        plate
_exptl_crystal_colour             'pale yellow'
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.964
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1268
_exptl_absorpt_coefficient_mu     7.746
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.1568
_exptl_absorpt_correction_T_max   0.4567
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(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   'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method        \w
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          527
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   1200
_diffrn_standards_decay_%         0
_diffrn_reflns_number             35811
_diffrn_reflns_av_R_equivalents   0.0397
_diffrn_reflns_av_sigmaI/netI     0.0283
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.78
_diffrn_reflns_theta_max          29.03
_reflns_number_total              5330
_reflns_number_gt                 4637
_reflns_threshold_expression      I>2sigma(I)

_computing_data_collection        'SMART (Siemens, 1995)'
_computing_cell_refinement        'SMART (Siemens, 1995)'
_computing_data_reduction         'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material   ?

_ccdc_disorder
;
The structure contains a toluene solvate group which is disordered over
two possible positions related by a crystallographic inversion center.
;

_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^)+(0.0202P)^2^+4.1390P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5330
_refine_ls_number_parameters      307
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0426
_refine_ls_R_factor_gt            0.0322
_refine_ls_wR_factor_ref          0.0603
_refine_ls_wR_factor_gt           0.0574
_refine_ls_goodness_of_fit_ref    1.149
_refine_ls_restrained_S_all       1.149
_refine_ls_shift/su_max           0.001
_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 0.47755(6) 0.58317(6) 0.11087(3) 0.02500(13) Uani 1 1 d . . .
B1 B 0.2443(4) 0.4542(4) 0.20134(19) 0.0216(9) Uani 1 1 d . . .
N1 N 0.2634(3) 0.2972(3) 0.18914(13) 0.0222(7) Uani 1 1 d . . .
C1 C 0.2042(4) 0.0839(4) 0.1805(2) 0.0337(10) Uani 1 1 d . . .
H1 H 0.1568 0.0000 0.1837 0.040 Uiso 1 1 calc R . .
Tl1 Tl -0.067796(14) 0.281459(17) 0.227970(7) 0.02824(5) Uani 1 1 d . . .
N2 N 0.1710(3) 0.2033(3) 0.20378(15) 0.0288(7) Uani 1 1 d . . .
C2 C 0.3167(4) 0.0966(4) 0.15076(19) 0.0340(10) Uani 1 1 d . . .
H2 H 0.3601 0.0263 0.1306 0.041 Uiso 1 1 calc R . .
N3 N 0.2249(3) 0.4775(3) 0.26777(13) 0.0224(7) Uani 1 1 d . . .
C3 C 0.3511(4) 0.2329(4) 0.15703(18) 0.0288(9) Uani 1 1 d . . .
H3 H 0.4245 0.2755 0.1414 0.035 Uiso 1 1 calc R . .
N4 N 0.1155(3) 0.4334(4) 0.29278(15) 0.0320(8) Uani 1 1 d . . .
C4 C 0.1333(4) 0.4682(5) 0.34973(18) 0.0336(9) Uani 1 1 d . . .
H4 H 0.0729 0.4483 0.3780 0.040 Uiso 1 1 calc R . .
C5 C 0.2516(4) 0.5369(4) 0.36162(17) 0.0299(9) Uani 1 1 d . . .
H5 H 0.2869 0.5731 0.3982 0.036 Uiso 1 1 calc R . .
N5 N 0.1141(3) 0.4949(3) 0.16555(13) 0.0219(7) Uani 1 1 d . . .
C6 C 0.3065(4) 0.5412(4) 0.30874(17) 0.0260(8) Uani 1 1 d . . .
H6 H 0.3884 0.5823 0.3021 0.031 Uiso 1 1 calc R . .
N6 N 0.0407(3) 0.6078(3) 0.17830(15) 0.0285(7) Uani 1 1 d . . .
C7 C -0.0582(4) 0.6124(5) 0.1366(2) 0.0360(10) Uani 1 1 d . . .
H7 H -0.1256 0.6805 0.1345 0.043 Uiso 1 1 calc R . .
C8 C -0.0503(4) 0.5050(5) 0.09678(19) 0.0359(10) Uani 1 1 d . . .
H8 H -0.1087 0.4858 0.0633 0.043 Uiso 1 1 calc R . .
C9 C 0.0593(4) 0.4334(4) 0.11605(17) 0.0284(9) Uani 1 1 d . . .
H9 H 0.0922 0.3535 0.0979 0.034 Uiso 1 1 calc R . .
C10 C 0.3668(4) 0.5482(4) 0.18701(16) 0.0222(8) Uani 1 1 d . . .
C11 C 0.3575(4) 0.6903(4) 0.16870(18) 0.0299(9) Uani 1 1 d . . .
H11 H 0.2784 0.7371 0.1561 0.036 Uiso 1 1 calc R . .
C12 C 0.4852(5) 0.7500(4) 0.1724(2) 0.0380(11) Uani 1 1 d . . .
H12 H 0.5058 0.8427 0.1628 0.046 Uiso 1 1 calc R . .
C13 C 0.5756(4) 0.6475(5) 0.19274(19) 0.0365(10) Uani 1 1 d . . .
H13 H 0.6679 0.6588 0.1996 0.044 Uiso 1 1 calc R . .
C14 C 0.5043(4) 0.5244(5) 0.20123(16) 0.0284(9) Uani 1 1 d . . .
H14 H 0.5419 0.4388 0.2144 0.034 Uiso 1 1 calc R . .
C16 C 0.3491(4) 0.5211(5) 0.06009(18) 0.0339(10) Uani 1 1 d . . .
O1 O 0.2679(3) 0.4777(4) 0.02733(14) 0.0536(10) Uani 1 1 d . . .
C18 C 0.5351(5) 0.6994(5) 0.0577(2) 0.0450(12) Uani 1 1 d . . .
O3 O 0.5712(5) 0.7778(4) 0.02406(18) 0.0772(14) Uani 1 1 d . . .
C17 C 0.5848(4) 0.4468(5) 0.09161(19) 0.0333(10) Uani 1 1 d . . .
O2 O 0.6519(3) 0.3559(4) 0.08118(15) 0.0500(9) Uani 1 1 d . . .
C1T C -0.0520(18) 0.4372(15) 0.4932(4) 0.061(3) Uani 0.50 1 d P . -1
C2T C 0.0887(10) 0.4203(10) 0.5048(3) 0.077(2) Uani 1 1 d . . .
H2T H 0.1285 0.3304 0.5073 0.092 Uiso 0.50 1 d PR . -1
H2TA H 0.1793 0.3937 0.5111 0.092 Uiso 0.50 1 d PR . -2
C3T C 0.162(2) 0.530(4) 0.5132(6) 0.120(10) Uani 0.50 1 d P . -1
H3T H 0.2541 0.5105 0.5138 0.144 Uiso 0.50 1 d PR . -1
C4T C 0.141(2) 0.660(2) 0.5170(5) 0.187(9) Uani 1 1 d . . .
H4TA H 0.2033 0.7321 0.5275 0.224 Uiso 0.50 1 d PR . -1
H4TB H 0.1009 0.7501 0.5165 0.280 Uiso 0.50 1 d PR . -2
H4TC H 0.1843 0.6431 0.5549 0.280 Uiso 0.50 1 d PR . -2
H4TD H 0.2039 0.6568 0.4881 0.280 Uiso 0.50 1 d PR . -2
C5T C 0.000(3) 0.6743(19) 0.5056(6) 0.115(9) Uani 0.50 1 d P . -1
H4T H -0.0329 0.7673 0.5060 0.137 Uiso 0.50 1 d PR . -1

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 0.0222(3) 0.0300(3) 0.0230(3) 0.0019(2) 0.0031(2) -0.0034(2)
B1 0.022(2) 0.021(2) 0.021(2) -0.0017(16) -0.0023(17) -0.0003(16)
N1 0.0199(15) 0.0239(17) 0.0228(17) 0.0018(13) 0.0010(13) -0.0006(13)
C1 0.033(2) 0.024(2) 0.044(3) -0.0019(18) -0.0015(19) -0.0040(17)
Tl1 0.02257(8) 0.03364(9) 0.02863(9) 0.00018(7) 0.00271(6) -0.00438(6)
N2 0.0269(17) 0.0242(18) 0.035(2) 0.0005(14) 0.0029(15) -0.0058(14)
C2 0.036(2) 0.027(2) 0.040(3) -0.0019(18) 0.005(2) 0.0034(18)
N3 0.0203(15) 0.0281(17) 0.0186(16) 0.0005(13) 0.0000(13) -0.0019(13)
C3 0.025(2) 0.031(2) 0.031(2) 0.0016(17) 0.0040(17) 0.0017(16)
N4 0.0327(19) 0.041(2) 0.0231(18) -0.0024(15) 0.0058(15) -0.0099(16)
C4 0.041(2) 0.041(2) 0.020(2) 0.0001(17) 0.0072(18) 0.0004(19)
C5 0.036(2) 0.034(2) 0.020(2) -0.0032(16) 0.0001(17) 0.0031(18)
N5 0.0193(15) 0.0252(17) 0.0211(16) 0.0010(12) 0.0006(12) -0.0014(12)
C6 0.0226(19) 0.030(2) 0.025(2) -0.0044(16) -0.0014(16) 0.0019(16)
N6 0.0245(17) 0.0311(19) 0.0297(19) -0.0033(14) 0.0011(14) 0.0065(14)
C7 0.024(2) 0.040(3) 0.043(3) 0.004(2) -0.0036(19) 0.0045(18)
C8 0.026(2) 0.049(3) 0.031(2) -0.0004(19) -0.0092(18) -0.0046(19)
C9 0.027(2) 0.036(2) 0.022(2) -0.0015(16) 0.0000(16) -0.0055(17)
C10 0.0221(18) 0.029(2) 0.0155(18) -0.0025(14) 0.0026(15) -0.0009(15)
C11 0.031(2) 0.027(2) 0.032(2) -0.0025(16) 0.0044(18) -0.0005(16)
C12 0.045(3) 0.029(2) 0.041(3) -0.0076(18) 0.011(2) -0.0144(18)
C13 0.026(2) 0.053(3) 0.030(2) -0.008(2) 0.0009(18) -0.018(2)
C14 0.024(2) 0.044(2) 0.0160(19) 0.0018(16) 0.0002(15) -0.0044(17)
C16 0.028(2) 0.050(3) 0.025(2) 0.0061(19) 0.0076(18) 0.0004(19)
O1 0.0339(18) 0.100(3) 0.0259(17) -0.0030(18) -0.0030(14) -0.0124(19)
C18 0.053(3) 0.042(3) 0.042(3) 0.003(2) 0.013(2) -0.011(2)
O3 0.113(4) 0.060(3) 0.064(3) 0.018(2) 0.034(3) -0.024(3)
C17 0.026(2) 0.045(3) 0.029(2) 0.0051(19) 0.0040(18) -0.0033(19)
O2 0.047(2) 0.051(2) 0.054(2) 0.0026(17) 0.0161(17) 0.0141(17)
C1T 0.097(12) 0.071(10) 0.017(5) -0.004(5) 0.013(6) -0.031(8)
C2T 0.111(7) 0.089(6) 0.033(3) 0.013(3) 0.017(4) 0.043(5)
C3T 0.088(14) 0.25(3) 0.025(8) 0.010(13) 0.003(8) -0.054(18)
C4T 0.30(2) 0.199(17) 0.061(7) -0.023(9) 0.035(10) -0.128(18)
C5T 0.28(3) 0.050(9) 0.021(7) 0.008(6) 0.035(12) -0.006(14)

_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 C16 1.785(4) . ?
Mn1 C18 1.791(5) . ?
Mn1 C17 1.791(5) . ?
Mn1 C12 2.137(4) . ?
Mn1 C14 2.142(4) . ?
Mn1 C11 2.143(4) . ?
Mn1 C13 2.144(4) . ?
Mn1 C10 2.180(4) . ?
B1 N5 1.554(5) . ?
B1 N1 1.556(5) . ?
B1 N3 1.566(5) . ?
B1 C10 1.602(6) . ?
N1 C3 1.355(5) . ?
N1 N2 1.370(4) . ?
C1 N2 1.327(5) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9500 . ?
Tl1 N2 2.654(3) . ?
Tl1 N6 2.720(3) 2_545 ?
Tl1 N4 2.722(3) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
N3 C6 1.351(5) . ?
N3 N4 1.364(4) . ?
C3 H3 0.9500 . ?
N4 C4 1.345(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(6) . ?
C5 H5 0.9500 . ?
N5 C9 1.359(5) . ?
N5 N6 1.368(4) . ?
C6 H6 0.9500 . ?
N6 C7 1.333(5) . ?
N6 Tl1 2.720(3) 2 ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.358(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C14 1.433(5) . ?
C10 C11 1.436(5) . ?
C11 C12 1.421(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 O1 1.151(5) . ?
C18 O3 1.160(5) . ?
C17 O2 1.151(5) . ?
C1T C4T 1.316(19) 3_566 ?
C1T C2T 1.427(19) 3_566 ?
C1T C2T 1.45(2) . ?
C2T C5T 1.29(3) 3_566 ?
C2T C3T 1.30(3) . ?
C2T C1T 1.427(19) 3_566 ?
C2T H2T 0.9581 . ?
C2T H2TA 0.9601 . ?
C3T C4T 1.28(3) . ?
C3T H2TA 1.3252 . ?
C3T H3T 0.9585 . ?
C3T H4TC 1.4601 . ?
C3T H4TD 1.4376 . ?
C4T C1T 1.316(19) 3_566 ?
C4T C5T 1.45(3) . ?
C4T H4TA 0.9578 . ?
C4T H4TB 0.9580 . ?
C4T H4TC 0.9570 . ?
C4T H4TD 0.9597 . ?
C5T C2T 1.29(2) 3_566 ?
C5T H4TB 1.2732 . ?
C5T H4T 0.9581 . ?

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
C16 Mn1 C18 91.8(2) . . ?
C16 Mn1 C17 91.4(2) . . ?
C18 Mn1 C17 93.0(2) . . ?
C16 Mn1 C12 131.9(2) . . ?
C18 Mn1 C12 88.8(2) . . ?
C17 Mn1 C12 136.58(19) . . ?
C16 Mn1 C14 124.72(17) . . ?
C18 Mn1 C14 143.2(2) . . ?
C17 Mn1 C14 90.62(18) . . ?
C12 Mn1 C14 64.40(18) . . ?
C16 Mn1 C11 97.91(18) . . ?
C18 Mn1 C11 110.7(2) . . ?
C17 Mn1 C11 154.08(18) . . ?
C12 Mn1 C11 38.80(16) . . ?
C14 Mn1 C11 64.21(16) . . ?
C16 Mn1 C13 158.94(17) . . ?
C18 Mn1 C13 104.9(2) . . ?
C17 Mn1 C13 100.20(19) . . ?
C12 Mn1 C13 38.36(19) . . ?
C14 Mn1 C13 38.57(16) . . ?
C11 Mn1 C13 64.50(17) . . ?
C16 Mn1 C10 93.87(16) . . ?
C18 Mn1 C10 149.5(2) . . ?
C17 Mn1 C10 116.78(17) . . ?
C12 Mn1 C10 65.35(16) . . ?
C14 Mn1 C10 38.71(14) . . ?
C11 Mn1 C10 38.78(15) . . ?
C13 Mn1 C10 65.23(15) . . ?
N5 B1 N1 105.4(3) . . ?
N5 B1 N3 107.8(3) . . ?
N1 B1 N3 110.0(3) . . ?
N5 B1 C10 113.4(3) . . ?
N1 B1 C10 113.8(3) . . ?
N3 B1 C10 106.3(3) . . ?
C3 N1 N2 109.2(3) . . ?
C3 N1 B1 130.0(3) . . ?
N2 N1 B1 120.1(3) . . ?
N2 C1 C2 111.7(4) . . ?
N2 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
N2 Tl1 N6 87.34(10) . 2_545 ?
N2 Tl1 N4 70.38(10) . . ?
N6 Tl1 N4 83.17(10) 2_545 . ?
C1 N2 N1 105.8(3) . . ?
C1 N2 Tl1 126.9(3) . . ?
N1 N2 Tl1 121.8(2) . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
C6 N3 N4 109.3(3) . . ?
C6 N3 B1 128.4(3) . . ?
N4 N3 B1 122.4(3) . . ?
N1 C3 C2 108.8(4) . . ?
N1 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C4 N4 N3 106.2(3) . . ?
C4 N4 Tl1 134.1(3) . . ?
N3 N4 Tl1 119.3(2) . . ?
N4 C4 C5 110.9(4) . . ?
N4 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C6 C5 C4 104.6(4) . . ?
C6 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
C9 N5 N6 109.3(3) . . ?
C9 N5 B1 127.3(3) . . ?
N6 N5 B1 123.3(3) . . ?
N3 C6 C5 109.0(4) . . ?
N3 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C7 N6 N5 105.7(3) . . ?
C7 N6 Tl1 124.5(3) . 2 ?
N5 N6 Tl1 129.6(2) . 2 ?
N6 C7 C8 111.3(4) . . ?
N6 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C9 C8 C7 104.9(4) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
C8 C9 N5 108.7(4) . . ?
C8 C9 H9 125.6 . . ?
N5 C9 H9 125.6 . . ?
C14 C10 C11 105.1(3) . . ?
C14 C10 B1 129.0(3) . . ?
C11 C10 B1 124.6(3) . . ?
C14 C10 Mn1 69.2(2) . . ?
C11 C10 Mn1 69.2(2) . . ?
B1 C10 Mn1 135.8(3) . . ?
C12 C11 C10 109.4(4) . . ?
C12 C11 Mn1 70.4(2) . . ?
C10 C11 Mn1 72.0(2) . . ?
C12 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
Mn1 C11 H11 123.8 . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 Mn1 71.1(2) . . ?
C11 C12 Mn1 70.8(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Mn1 C12 H12 123.7 . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 Mn1 70.6(2) . . ?
C14 C13 Mn1 70.6(2) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
Mn1 C13 H13 124.3 . . ?
C13 C14 C10 109.8(4) . . ?
C13 C14 Mn1 70.8(2) . . ?
C10 C14 Mn1 72.1(2) . . ?
C13 C14 H14 125.1 . . ?
C10 C14 H14 125.1 . . ?
Mn1 C14 H14 123.6 . . ?
O1 C16 Mn1 178.2(4) . . ?
O3 C18 Mn1 178.1(5) . . ?
O2 C17 Mn1 177.1(4) . . ?
C4T C1T C2T 121(2) 3_566 3_566 ?
C4T C1T C2T 128(2) 3_566 . ?
C2T C1T C2T 111.2(10) 3_566 . ?
C5T C2T C3T 170.6(19) 3_566 . ?
C5T C2T C1T 120.4(15) 3_566 3_566 ?
C3T C2T C1T 50.3(13) . 3_566 ?
C5T C2T C1T 51.6(12) 3_566 . ?
C3T C2T C1T 119.1(15) . . ?
C1T C2T C1T 68.8(10) 3_566 . ?
C5T C2T H2T 70.0 3_566 . ?
C3T C2T H2T 119.4 . . ?
C1T C2T H2T 169.2 3_566 . ?
C1T C2T H2T 121.5 . . ?
C5T C2T H2TA 119.2 3_566 . ?
C3T C2T H2TA 70.1 . . ?
C1T C2T H2TA 120.4 3_566 . ?
C1T C2T H2TA 170.8 . . ?
H2T C2T H2TA 49.4 . . ?
C4T C3T C2T 135(3) . . ?
C4T C3T H2TA 177.3 . . ?
C2T C3T H2TA 42.9 . . ?
C4T C3T H3T 110.8 . . ?
C2T C3T H3T 113.6 . . ?
H2TA C3T H3T 71.1 . . ?
C4T C3T H4TC 40.2 . . ?
C2T C3T H4TC 139.9 . . ?
H2TA C3T H4TC 138.8 . . ?
H3T C3T H4TC 91.9 . . ?
C4T C3T H4TD 40.8 . . ?
C2T C3T H4TD 145.3 . . ?
H2TA C3T H4TD 141.9 . . ?
H3T C3T H4TD 81.0 . . ?
H4TC C3T H4TD 65.4 . . ?
C3T C4T C1T 53.2(12) . 3_566 ?
C3T C4T C5T 104.3(16) . . ?
C1T C4T C5T 51.2(12) 3_566 . ?
C3T C4T H4TA 128.1 . . ?
C1T C4T H4TA 175.4 3_566 . ?
C5T C4T H4TA 127.4 . . ?
C3T C4T H4TB 164.0 . . ?
C1T C4T H4TB 110.9 3_566 . ?
C5T C4T H4TB 59.7 . . ?
H4TA C4T H4TB 67.9 . . ?
C3T C4T H4TC 79.8 . . ?
C1T C4T H4TC 107.3 3_566 . ?
C5T C4T H4TC 123.9 . . ?
H4TA C4T H4TC 69.5 . . ?
H4TB C4T H4TC 109.4 . . ?
C3T C4T H4TD 78.2 . . ?
C1T C4T H4TD 110.1 3_566 . ?
C5T C4T H4TD 126.3 . . ?
H4TA C4T H4TD 74.3 . . ?
H4TB C4T H4TD 109.5 . . ?
H4TC C4T H4TD 109.5 . . ?
C2T C5T C4T 129.5(19) 3_566 . ?
C2T C5T H4TB 170.0 3_566 . ?
C4T C5T H4TB 40.5 . . ?
C2T C5T H4T 115.2 3_566 . ?
C4T C5T H4T 115.3 . . ?
H4TB C5T H4T 74.8 . . ?

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
N5 B1 N1 C3 108.4(4) . . . . ?
N3 B1 N1 C3 -135.6(4) . . . . ?
C10 B1 N1 C3 -16.5(5) . . . . ?
N5 B1 N1 N2 -60.3(4) . . . . ?
N3 B1 N1 N2 55.7(4) . . . . ?
C10 B1 N1 N2 174.8(3) . . . . ?
C2 C1 N2 N1 0.1(5) . . . . ?
C2 C1 N2 Tl1 153.9(3) . . . . ?
C3 N1 N2 C1 0.1(4) . . . . ?
B1 N1 N2 C1 171.0(3) . . . . ?
C3 N1 N2 Tl1 -155.4(3) . . . . ?
B1 N1 N2 Tl1 15.5(4) . . . . ?
N6 Tl1 N2 C1 75.2(4) 2_545 . . . ?
N4 Tl1 N2 C1 158.9(4) . . . . ?
N6 Tl1 N2 N1 -134.7(3) 2_545 . . . ?
N4 Tl1 N2 N1 -51.0(3) . . . . ?
N2 C1 C2 C3 -0.2(5) . . . . ?
N5 B1 N3 C6 -133.5(4) . . . . ?
N1 B1 N3 C6 112.1(4) . . . . ?
C10 B1 N3 C6 -11.5(5) . . . . ?
N5 B1 N3 N4 46.1(4) . . . . ?
N1 B1 N3 N4 -68.4(4) . . . . ?
C10 B1 N3 N4 168.0(3) . . . . ?
N2 N1 C3 C2 -0.3(4) . . . . ?
B1 N1 C3 C2 -169.9(4) . . . . ?
C1 C2 C3 N1 0.3(5) . . . . ?
C6 N3 N4 C4 -1.5(4) . . . . ?
B1 N3 N4 C4 178.9(3) . . . . ?
C6 N3 N4 Tl1 -175.3(2) . . . . ?
B1 N3 N4 Tl1 5.0(4) . . . . ?
N2 Tl1 N4 C4 -132.1(4) . . . . ?
N6 Tl1 N4 C4 -42.5(4) 2_545 . . . ?
N2 Tl1 N4 N3 39.6(3) . . . . ?
N6 Tl1 N4 N3 129.2(3) 2_545 . . . ?
N3 N4 C4 C5 1.3(5) . . . . ?
Tl1 N4 C4 C5 173.8(3) . . . . ?
N4 C4 C5 C6 -0.7(5) . . . . ?
N1 B1 N5 C9 -26.4(5) . . . . ?
N3 B1 N5 C9 -143.8(4) . . . . ?
C10 B1 N5 C9 98.8(4) . . . . ?
N1 B1 N5 N6 158.0(3) . . . . ?
N3 B1 N5 N6 40.6(4) . . . . ?
C10 B1 N5 N6 -76.8(4) . . . . ?
N4 N3 C6 C5 1.2(4) . . . . ?
B1 N3 C6 C5 -179.3(3) . . . . ?
C4 C5 C6 N3 -0.3(5) . . . . ?
C9 N5 N6 C7 0.5(4) . . . . ?
B1 N5 N6 C7 176.8(4) . . . . ?
C9 N5 N6 Tl1 175.8(3) . . . 2 ?
B1 N5 N6 Tl1 -7.9(5) . . . 2 ?
N5 N6 C7 C8 -0.3(5) . . . . ?
Tl1 N6 C7 C8 -175.8(3) 2 . . . ?
N6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 N5 0.4(5) . . . . ?
N6 N5 C9 C8 -0.6(5) . . . . ?
B1 N5 C9 C8 -176.7(4) . . . . ?
N5 B1 C10 C14 -165.3(4) . . . . ?
N1 B1 C10 C14 -44.8(5) . . . . ?
N3 B1 C10 C14 76.4(5) . . . . ?
N5 B1 C10 C11 29.9(5) . . . . ?
N1 B1 C10 C11 150.5(4) . . . . ?
N3 B1 C10 C11 -88.3(4) . . . . ?
N5 B1 C10 Mn1 -65.2(5) . . . . ?
N1 B1 C10 Mn1 55.4(5) . . . . ?
N3 B1 C10 Mn1 176.6(3) . . . . ?
C16 Mn1 C10 C14 145.9(3) . . . . ?
C18 Mn1 C10 C14 -113.8(4) . . . . ?
C17 Mn1 C10 C14 52.4(3) . . . . ?
C12 Mn1 C10 C14 -79.2(3) . . . . ?
C11 Mn1 C10 C14 -116.2(3) . . . . ?
C13 Mn1 C10 C14 -36.8(3) . . . . ?
C16 Mn1 C10 C11 -97.8(3) . . . . ?
C18 Mn1 C10 C11 2.4(5) . . . . ?
C17 Mn1 C10 C11 168.6(2) . . . . ?
C12 Mn1 C10 C11 37.1(2) . . . . ?
C14 Mn1 C10 C11 116.2(3) . . . . ?
C13 Mn1 C10 C11 79.5(3) . . . . ?
C16 Mn1 C10 B1 20.8(4) . . . . ?
C18 Mn1 C10 B1 121.1(5) . . . . ?
C17 Mn1 C10 B1 -72.7(4) . . . . ?
C12 Mn1 C10 B1 155.7(4) . . . . ?
C14 Mn1 C10 B1 -125.1(5) . . . . ?
C11 Mn1 C10 B1 118.7(5) . . . . ?
C13 Mn1 C10 B1 -161.9(4) . . . . ?
C14 C10 C11 C12 -0.5(5) . . . . ?
B1 C10 C11 C12 167.2(4) . . . . ?
Mn1 C10 C11 C12 -60.8(3) . . . . ?
C14 C10 C11 Mn1 60.3(3) . . . . ?
B1 C10 C11 Mn1 -132.0(3) . . . . ?
C16 Mn1 C11 C12 -154.6(3) . . . . ?
C18 Mn1 C11 C12 -59.7(3) . . . . ?
C17 Mn1 C11 C12 95.3(5) . . . . ?
C14 Mn1 C11 C12 80.5(3) . . . . ?
C13 Mn1 C11 C12 37.5(3) . . . . ?
C10 Mn1 C11 C12 119.0(4) . . . . ?
C16 Mn1 C11 C10 86.3(3) . . . . ?
C18 Mn1 C11 C10 -178.7(3) . . . . ?
C17 Mn1 C11 C10 -23.7(5) . . . . ?
C12 Mn1 C11 C10 -119.0(4) . . . . ?
C14 Mn1 C11 C10 -38.5(2) . . . . ?
C13 Mn1 C11 C10 -81.5(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
Mn1 C11 C12 C13 -61.7(3) . . . . ?
C10 C11 C12 Mn1 61.8(3) . . . . ?
C16 Mn1 C12 C13 152.4(3) . . . . ?
C18 Mn1 C12 C13 -116.2(3) . . . . ?
C17 Mn1 C12 C13 -23.0(4) . . . . ?
C14 Mn1 C12 C13 37.7(2) . . . . ?
C11 Mn1 C12 C13 117.7(4) . . . . ?
C10 Mn1 C12 C13 80.6(3) . . . . ?
C16 Mn1 C12 C11 34.8(4) . . . . ?
C18 Mn1 C12 C11 126.2(3) . . . . ?
C17 Mn1 C12 C11 -140.7(3) . . . . ?
C14 Mn1 C12 C11 -80.0(3) . . . . ?
C13 Mn1 C12 C11 -117.7(4) . . . . ?
C10 Mn1 C12 C11 -37.0(2) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
Mn1 C12 C13 C14 -61.1(3) . . . . ?
C11 C12 C13 Mn1 61.6(3) . . . . ?
C16 Mn1 C13 C12 -73.4(6) . . . . ?
C18 Mn1 C13 C12 68.2(3) . . . . ?
C17 Mn1 C13 C12 164.1(3) . . . . ?
C14 Mn1 C13 C12 -117.9(4) . . . . ?
C11 Mn1 C13 C12 -37.9(3) . . . . ?
C10 Mn1 C13 C12 -81.0(3) . . . . ?
C16 Mn1 C13 C14 44.4(7) . . . . ?
C18 Mn1 C13 C14 -173.9(3) . . . . ?
C17 Mn1 C13 C14 -78.0(3) . . . . ?
C12 Mn1 C13 C14 117.9(4) . . . . ?
C11 Mn1 C13 C14 79.9(3) . . . . ?
C10 Mn1 C13 C14 36.9(2) . . . . ?
C12 C13 C14 C10 -0.8(5) . . . . ?
Mn1 C13 C14 C10 -61.9(3) . . . . ?
C12 C13 C14 Mn1 61.1(3) . . . . ?
C11 C10 C14 C13 0.8(4) . . . . ?
B1 C10 C14 C13 -166.2(4) . . . . ?
Mn1 C10 C14 C13 61.1(3) . . . . ?
C11 C10 C14 Mn1 -60.3(3) . . . . ?
B1 C10 C14 Mn1 132.7(4) . . . . ?
C16 Mn1 C14 C13 -162.2(3) . . . . ?
C18 Mn1 C14 C13 9.9(5) . . . . ?
C17 Mn1 C14 C13 105.7(3) . . . . ?
C12 Mn1 C14 C13 -37.5(3) . . . . ?
C11 Mn1 C14 C13 -80.7(3) . . . . ?
C10 Mn1 C14 C13 -119.3(4) . . . . ?
C16 Mn1 C14 C10 -42.8(3) . . . . ?
C18 Mn1 C14 C10 129.2(3) . . . . ?
C17 Mn1 C14 C10 -135.0(3) . . . . ?
C12 Mn1 C14 C10 81.9(3) . . . . ?
C11 Mn1 C14 C10 38.6(2) . . . . ?
C13 Mn1 C14 C10 119.3(4) . . . . ?
C18 Mn1 C16 O1 112(12) . . . . ?
C17 Mn1 C16 O1 19(12) . . . . ?
C12 Mn1 C16 O1 -158(12) . . . . ?
C14 Mn1 C16 O1 -72(12) . . . . ?
C11 Mn1 C16 O1 -136(12) . . . . ?
C13 Mn1 C16 O1 -105(12) . . . . ?
C10 Mn1 C16 O1 -98(12) . . . . ?
C16 Mn1 C18 O3 110(17) . . . . ?
C17 Mn1 C18 O3 -158(17) . . . . ?
C12 Mn1 C18 O3 -22(17) . . . . ?
C14 Mn1 C18 O3 -63(17) . . . . ?
C11 Mn1 C18 O3 11(17) . . . . ?
C13 Mn1 C18 O3 -57(17) . . . . ?
C10 Mn1 C18 O3 9(17) . . . . ?
C16 Mn1 C17 O2 -93(8) . . . . ?
C18 Mn1 C17 O2 175(100) . . . . ?
C12 Mn1 C17 O2 84(8) . . . . ?
C14 Mn1 C17 O2 32(8) . . . . ?
C11 Mn1 C17 O2 19(8) . . . . ?
C13 Mn1 C17 O2 69(8) . . . . ?
C10 Mn1 C17 O2 2(8) . . . . ?
C4T C1T C2T C5T 0.4(13) 3_566 . . 3_566 ?
C2T C1T C2T C5T 179.2(12) 3_566 . . 3_566 ?
C4T C1T C2T C3T 179.2(13) 3_566 . . . ?
C2T C1T C2T C3T -2.1(12) 3_566 . . . ?
C4T C1T C2T C1T -178.7(16) 3_566 . . 3_566 ?
C2T C1T C2T C1T 0.0 3_566 . . 3_566 ?
C5T C2T C3T C4T 10(8) 3_566 . . . ?
C1T C2T C3T C4T 1.5(15) 3_566 . . . ?
C1T C2T C3T C4T 4(2) . . . . ?
C2T C3T C4T C1T -1.6(16) . . . 3_566 ?
C2T C3T C4T C5T -3(3) . . . . ?
C3T C4T C5T C2T 1(2) . . . 3_566 ?
C1T C4T C5T C2T -0.4(13) 3_566 . . 3_566 ?

_diffrn_measured_fraction_theta_max    0.889
_diffrn_reflns_theta_full              29.03
_diffrn_measured_fraction_theta_full   0.889
_refine_diff_density_max    0.988
_refine_diff_density_min   -0.742
_refine_diff_density_rms    0.118


data_compound_2b
_database_code_CSD                  165816

_audit_creation_method            SHELXL97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety
'C18 H15 B Mn N6 O3 Tl . (C7 H8)'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum
'C25 H23 B Mn N6 O3 Tl'
_chemical_formula_weight          725.61
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B'  'B'   0.0013   0.0007
'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'
'Tl'  'Tl'  -2.8358   9.6688
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    'I41/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                    15.2801(10)
_cell_length_b                    15.2801(10)
_cell_length_c                    45.333(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      10584.5(18)
_cell_formula_units_Z             16
_cell_measurement_temperature     144(2)
_cell_measurement_reflns_used     322
_cell_measurement_theta_min       3
_cell_measurement_theta_max       23

_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.68
_exptl_crystal_size_mid           0.60
_exptl_crystal_size_min           0.24
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.821
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              5600
_exptl_absorpt_coefficient_mu     6.597
_exptl_absorpt_correction_type    'empirical (SADABS, Sheldrick, 2000)'
_exptl_absorpt_correction_T_min   0.381
_exptl_absorpt_correction_T_max   1.000

_ccdc_disorder
;
the methylcymantrenyl substituent is disordered over two possible positions
with occupancy factors of 0.568(5) and 0.432(5) respectively.
;

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       144(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        SIEMENS_SMART
_diffrn_measurement_method        \w
_diffrn_standards_number          943
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   600
_diffrn_standards_decay_%         0.0
_diffrn_reflns_number             96081
_diffrn_reflns_av_R_equivalents   0.0909
_diffrn_reflns_av_sigmaI/netI     0.0683
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -62
_diffrn_reflns_limit_l_max        62
_diffrn_reflns_theta_min          1.41
_diffrn_reflns_theta_max          31.61
_reflns_number_total              8270
_reflns_number_observed           4367
_reflns_observed_criterion        I>2sigma(I)

_computing_data_collection        'SMART (Siemens, 1995)'
_computing_cell_refinement        'SMART (Siemens, 1995)'
_computing_data_reduction         'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS-96 (Sheldrick, 1996)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   'CIF in SHELXL-97 (Sheldrick, 1997)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and all
goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.06P)^2^] 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     riding
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00001(2)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          8270
_refine_ls_number_parameters      323
_refine_ls_number_restraints      90
_refine_ls_R_factor_all           0.1703
_refine_ls_R_factor_gt            0.0873
_refine_ls_wR_factor_ref          0.2182
_refine_ls_wR_factor_gt           0.1997
_refine_ls_goodness_of_fit_ref    1.825
_refine_ls_restrained_S_all       1.836
_refine_ls_shift/su_max           0.008
_refine_ls_shift/su_mean          0.003

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
Tl Tl 0.46781(2) -0.05023(3) 0.146679(9) 0.0626(2) Uani 1 1 d . . .
N5 N 0.2558(4) -0.0500(4) 0.12609(16) 0.0466(16) Uani 1 1 d . A .
N3 N 0.3244(6) 0.0803(5) 0.1031(2) 0.067(2) Uani 1 1 d . A .
N4 N 0.3994(5) 0.0814(5) 0.1194(2) 0.071(2) Uani 1 1 d . . .
N6 N 0.2409(4) -0.1373(4) 0.13007(16) 0.0492(17) Uani 1 1 d . . .
C6 C 0.2990(8) 0.1613(7) 0.0970(3) 0.084(4) Uani 1 1 d . . .
H6A H 0.2493 0.1775 0.0864 0.101 Uiso 1 1 calc R . .
N1 N 0.3440(4) -0.0704(4) 0.08014(17) 0.0517(18) Uani 1 1 d . A .
N2 N 0.4201(4) -0.0932(5) 0.0927(2) 0.066(2) Uani 1 1 d . A .
C7 C 0.2145(6) -0.1456(6) 0.1573(2) 0.053(2) Uani 1 1 d . . .
H7A H 0.2008 -0.1990 0.1660 0.064 Uiso 1 1 calc R . .
C8 C 0.2093(6) -0.0663(7) 0.1718(2) 0.069(3) Uani 1 1 d . A .
H8A H 0.1917 -0.0551 0.1911 0.082 Uiso 1 1 calc R . .
B B 0.2798(5) -0.0110(6) 0.0959(2) 0.048(2) Uani 1 1 d D . .
C3 C 0.3403(9) -0.1029(7) 0.0519(2) 0.076(3) Uani 1 1 d . . .
H3A H 0.2943 -0.0944 0.0388 0.091 Uiso 1 1 calc R A .
C9 C 0.2364(6) -0.0077(7) 0.1506(2) 0.063(3) Uani 1 1 d . . .
H9A H 0.2403 0.0525 0.1531 0.076 Uiso 1 1 calc R A .
C1 C 0.4604(6) -0.1400(6) 0.0708(3) 0.070(3) Uani 1 1 d . . .
H1A H 0.5161 -0.1640 0.0726 0.084 Uiso 1 1 calc R A .
C2 C 0.4112(10) -0.1473(9) 0.0464(3) 0.089(4) Uani 1 1 d . A .
H2A H 0.4249 -0.1777 0.0293 0.107 Uiso 1 1 calc R . .
C4 C 0.4197(8) 0.1657(7) 0.1231(3) 0.086(4) Uani 1 1 d . . .
H4A H 0.4671 0.1876 0.1337 0.103 Uiso 1 1 calc R . .
C20 C 0.8627(10) -0.1034(8) 0.2584(3) 0.103(4) Uani 1 1 d D . .
H20A H 0.8138 -0.1315 0.2661 0.123 Uiso 1 1 calc R . .
C19 C 0.9030(9) -0.1387(8) 0.2335(3) 0.095(4) Uani 1 1 d D . .
C5 C 0.3572(14) 0.2143(7) 0.1085(4) 0.129(7) Uani 1 1 d . . .
H5A H 0.3564 0.2750 0.1070 0.155 Uiso 1 1 calc R . .
C24 C 0.9769(9) -0.0937(9) 0.2241(3) 0.103(5) Uani 1 1 d D . .
H24A H 1.0069 -0.1147 0.2077 0.124 Uiso 1 1 calc R . .
C21 C 0.8925(10) -0.0283(9) 0.2720(3) 0.099(4) Uani 1 1 d D . .
H21A H 0.8629 -0.0063 0.2883 0.119 Uiso 1 1 calc R . .
C23 C 1.0074(11) -0.0205(10) 0.2376(3) 0.111(5) Uani 1 1 d D . .
H23A H 1.0575 0.0071 0.2306 0.134 Uiso 1 1 calc R . .
C22 C 0.9634(9) 0.0129(10) 0.2620(3) 0.104(4) Uani 1 1 d D . .
H22A H 0.9831 0.0636 0.2712 0.124 Uiso 1 1 calc R . .
C25 C 0.8666(15) -0.2142(10) 0.2174(5) 0.182(10) Uani 1 1 d D . .
Mn Mn 0.08770(16) -0.03363(17) 0.05536(6) 0.0577(9) Uiso 0.568(5) 1 d PD A 1
C10 C 0.1901(7) 0.0274(8) 0.0803(3) 0.040(3) Uiso 0.568(5) 1 d PD A 1
C12 C 0.0646(6) 0.0880(6) 0.0760(2) 0.023(2) Uiso 0.568(5) 1 d PD A 1
C14 C 0.1834(8) 0.0671(8) 0.0528(3) 0.049(3) Uiso 0.568(5) 1 d PD A 1
H14A H 0.2275 0.0682 0.0386 0.058 Uiso 0.568(5) 1 calc PR A 1
C11 C 0.1101(9) 0.0401(10) 0.0949(3) 0.068(5) Uiso 0.568(5) 1 d PD A 1
H11A H 0.0932 0.0197 0.1133 0.082 Uiso 0.568(5) 1 calc PR A 1
O1 O 0.1316(9) -0.2132(8) 0.0739(3) 0.090(4) Uiso 0.568(5) 1 d PD A 1
C18 C -0.0208(9) -0.0619(11) 0.0542(4) 0.059(4) Uiso 0.568(5) 1 d PD A 1
O3 O -0.0970(9) -0.0783(11) 0.0533(4) 0.109(5) Uiso 0.568(5) 1 d PD A 1
C17 C 0.1043(14) -0.0615(14) 0.0196(3) 0.079(5) Uiso 0.568(5) 1 d PD A 1
C13 C 0.1014(10) 0.1047(9) 0.0495(4) 0.075(5) Uiso 0.568(5) 1 d PD A 1
H13A H 0.0779 0.1338 0.0333 0.090 Uiso 0.568(5) 1 calc PR A 1
O2 O 0.1184(13) -0.0801(12) -0.0063(4) 0.129(6) Uiso 0.568(5) 1 d PD A 1
C16 C 0.1097(13) -0.1377(10) 0.0671(5) 0.077(5) Uiso 0.568(5) 1 d PD A 1
C15 C -0.0309(13) 0.1222(18) 0.0818(7) 0.120(9) Uiso 0.568(5) 1 d PD A 1
Mn' Mn 0.0732(3) 0.0398(3) 0.06188(10) 0.0826(16) Uiso 0.432(5) 1 d PD A 2
O1' O 0.0579(13) 0.1039(13) 0.1206(4) 0.097(6) Uiso 0.432(5) 1 d PD A 2
C16' C 0.0710(15) 0.1000(13) 0.0933(4) 0.062(6) Uiso 0.432(5) 1 d PD A 2
C10' C 0.1988(9) -0.0173(12) 0.0707(4) 0.059(5) Uiso 0.432(5) 1 d PD A 2
C14' C 0.1965(10) 0.0213(14) 0.0413(4) 0.059(5) Uiso 0.432(5) 1 d PD A 2
H14B H 0.2329 0.0660 0.0347 0.070 Uiso 0.432(5) 1 calc PR A 2
C12' C 0.0910(14) -0.0851(10) 0.0430(4) 0.062(6) Uiso 0.432(5) 1 d PD A 2
O2' O 0.070(2) 0.2180(15) 0.0371(7) 0.161(11) Uiso 0.432(5) 1 d PD A 2
C11' C 0.1311(13) -0.0837(10) 0.0721(5) 0.075(7) Uiso 0.432(5) 1 d PD A 2
H11B H 0.1165 -0.1182 0.0883 0.090 Uiso 0.432(5) 1 calc PR A 2
O3' O -0.1180(16) 0.018(3) 0.0538(10) 0.228(17) Uiso 0.432(5) 1 d PD A 2
C17' C 0.064(3) 0.1444(16) 0.0484(10) 0.137(14) Uiso 0.432(5) 1 d PD A 2
C18' C -0.0363(14) 0.019(3) 0.0569(11) 0.149(15) Uiso 0.432(5) 1 d PD A 2
C15' C 0.016(2) -0.145(3) 0.0329(11) 0.161(17) Uiso 0.432(5) 1 d PD A 2
C13' C 0.1292(15) -0.0202(15) 0.0241(5) 0.091(9) Uiso 0.432(5) 1 d PD A 2
H13B H 0.1136 -0.0076 0.0047 0.110 Uiso 0.432(5) 1 calc PR A 2

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
Tl 0.0473(2) 0.0758(3) 0.0646(3) 0.01523(19) -0.00654(17) -0.00788(16)
N5 0.046(4) 0.041(3) 0.053(5) 0.005(3) 0.002(3) 0.011(3)
N3 0.073(5) 0.042(4) 0.087(7) 0.018(4) 0.026(5) 0.018(4)
N4 0.062(5) 0.043(4) 0.108(7) -0.002(4) 0.003(5) -0.015(4)
N6 0.055(4) 0.042(4) 0.050(5) 0.011(3) -0.002(4) 0.001(3)
C6 0.088(8) 0.049(6) 0.115(10) 0.030(6) 0.044(7) 0.018(5)
N1 0.047(4) 0.051(4) 0.058(5) 0.003(4) -0.002(3) -0.017(3)
N2 0.032(3) 0.067(5) 0.099(7) -0.021(5) -0.015(4) 0.005(3)
C7 0.053(5) 0.044(5) 0.063(6) 0.007(4) 0.003(4) -0.004(4)
C8 0.061(6) 0.084(7) 0.062(7) 0.002(6) 0.018(5) 0.009(5)
B 0.027(4) 0.057(5) 0.061(7) 0.018(5) -0.001(4) 0.006(4)
C3 0.103(9) 0.065(6) 0.059(7) -0.008(5) 0.008(6) -0.024(6)
C9 0.052(5) 0.058(5) 0.079(8) -0.011(5) 0.009(5) 0.001(4)
C1 0.042(5) 0.052(5) 0.116(10) -0.011(6) 0.011(6) 0.007(4)
C2 0.108(10) 0.093(9) 0.067(9) -0.014(7) 0.019(8) -0.023(8)
C4 0.106(9) 0.037(5) 0.115(10) -0.016(6) 0.031(8) -0.019(5)
C20 0.113(10) 0.080(8) 0.115(12) 0.014(8) -0.018(9) 0.012(8)
C19 0.098(9) 0.079(8) 0.108(11) 0.000(8) -0.038(8) 0.031(7)
C5 0.230(19) 0.025(5) 0.134(13) 0.026(7) 0.080(13) 0.000(8)
C24 0.096(10) 0.118(11) 0.097(11) -0.012(9) -0.033(8) 0.046(9)
C21 0.127(12) 0.100(10) 0.072(9) -0.011(8) -0.027(9) 0.024(9)
C23 0.129(12) 0.128(13) 0.078(10) -0.021(9) -0.021(9) 0.044(10)
C22 0.100(10) 0.091(9) 0.120(13) 0.001(9) -0.030(9) 0.007(8)
C25 0.24(2) 0.082(10) 0.23(2) -0.081(13) -0.115(18) 0.059(12)

_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
Tl N4 2.582(9) . ?
Tl N2 2.635(9) . ?
Tl N6 2.682(7) 15_655 ?
N5 C9 1.318(11) . ?
N5 N6 1.365(9) . ?
N5 B 1.538(12) . ?
N3 C6 1.327(12) . ?
N3 N4 1.364(12) . ?
N3 B 1.587(13) . ?
N4 C4 1.336(12) . ?
N6 C7 1.306(12) . ?
N6 Tl 2.682(7) 12_656 ?
C6 C5 1.31(2) . ?
N1 N2 1.341(10) . ?
N1 C3 1.374(13) . ?
N1 B 1.515(12) . ?
N2 C1 1.371(13) . ?
C7 C8 1.380(13) . ?
C8 C9 1.377(13) . ?
B C10 1.650(13) . ?
B C10' 1.688(16) . ?
C3 C2 1.303(17) . ?
C1 C2 1.340(16) . ?
C4 C5 1.38(2) . ?
C20 C21 1.379(12) . ?
C20 C19 1.395(12) . ?
C19 C24 1.389(12) . ?
C19 C25 1.474(16) . ?
C24 C23 1.358(13) . ?
C21 C22 1.334(12) . ?
C23 C22 1.390(12) . ?
Mn C17 1.695(15) . ?
Mn C16 1.711(14) . ?
Mn C18 1.714(13) . ?
Mn C12 2.111(10) . ?
Mn C14 2.126(11) . ?
Mn C13 2.141(14) . ?
Mn C11 2.144(13) . ?
Mn C10 2.144(11) . ?
C10 C14 1.393(13) . ?
C10 C11 1.402(14) . ?
C12 C11 1.324(14) . ?
C12 C13 1.351(14) . ?
C12 C15 1.572(17) . ?
C14 C13 1.386(14) . ?
O1 C16 1.240(14) . ?
C18 O3 1.192(14) . ?
C17 O2 1.226(16) . ?
Mn' C16' 1.695(16) . ?
Mn' C17' 1.717(18) . ?
Mn' C18' 1.718(18) . ?
Mn' C12' 2.108(15) . ?
Mn' C14' 2.121(14) . ?
Mn' C13' 2.123(16) . ?
Mn' C11' 2.136(15) . ?
Mn' C10' 2.146(13) . ?
O1' C16' 1.255(17) . ?
C10' C11' 1.451(16) . ?
C10' C14' 1.456(16) . ?
C14' C13' 1.439(17) . ?
C12' C13' 1.435(17) . ?
C12' C11' 1.454(17) . ?
C12' C15' 1.530(19) . ?
O2' C17' 1.240(18) . ?
O3' C18' 1.256(18) . ?

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
N4 Tl N2 68.7(3) . . ?
N4 Tl N6 81.6(2) . 15_655 ?
N2 Tl N6 83.9(2) . 15_655 ?
C9 N5 N6 109.3(7) . . ?
C9 N5 B 127.8(8) . . ?
N6 N5 B 122.5(7) . . ?
C6 N3 N4 110.4(10) . . ?
C6 N3 B 130.6(10) . . ?
N4 N3 B 118.9(6) . . ?
C4 N4 N3 105.9(9) . . ?
C4 N4 Tl 126.7(9) . . ?
N3 N4 Tl 126.2(5) . . ?
C7 N6 N5 105.8(7) . . ?
C7 N6 Tl 116.9(5) . 12_656 ?
N5 N6 Tl 133.7(5) . 12_656 ?
C5 C6 N3 107.1(12) . . ?
N2 N1 C3 109.8(9) . . ?
N2 N1 B 121.1(7) . . ?
C3 N1 B 128.9(9) . . ?
N1 N2 C1 102.5(8) . . ?
N1 N2 Tl 124.8(6) . . ?
C1 N2 Tl 132.7(6) . . ?
N6 C7 C8 112.5(8) . . ?
C9 C8 C7 102.8(9) . . ?
N1 B N5 110.0(7) . . ?
N1 B N3 110.3(6) . . ?
N5 B N3 105.0(8) . . ?
N1 B C10 123.3(8) . . ?
N5 B C10 108.7(7) . . ?
N3 B C10 97.6(7) . . ?
N1 B C10' 96.9(9) . . ?
N5 B C10' 113.9(8) . . ?
N3 B C10' 120.3(9) . . ?
C2 C3 N1 109.3(12) . . ?
N5 C9 C8 109.7(9) . . ?
C2 C1 N2 112.9(9) . . ?
C3 C2 C1 105.5(11) . . ?
N4 C4 C5 107.3(12) . . ?
C21 C20 C19 122.5(13) . . ?
C24 C19 C20 114.6(12) . . ?
C24 C19 C25 122.8(16) . . ?
C20 C19 C25 122.5(16) . . ?
C6 C5 C4 109.2(9) . . ?
C23 C24 C19 123.3(14) . . ?
C22 C21 C20 120.6(14) . . ?
C24 C23 C22 119.7(16) . . ?
C21 C22 C23 119.3(14) . . ?
C17 Mn C16 92.0(10) . . ?
C17 Mn C18 92.9(10) . . ?
C16 Mn C18 88.0(9) . . ?
C17 Mn C12 132.1(8) . . ?
C16 Mn C12 135.5(8) . . ?
C18 Mn C12 94.3(7) . . ?
C17 Mn C14 91.5(8) . . ?
C16 Mn C14 123.7(8) . . ?
C18 Mn C14 147.8(7) . . ?
C12 Mn C14 60.2(5) . . ?
C17 Mn C13 96.6(9) . . ?
C16 Mn C13 159.7(9) . . ?
C18 Mn C13 109.9(7) . . ?
C12 Mn C13 37.1(4) . . ?
C14 Mn C13 37.9(4) . . ?
C17 Mn C11 155.1(9) . . ?
C16 Mn C11 101.4(8) . . ?
C18 Mn C11 108.3(7) . . ?
C12 Mn C11 36.2(4) . . ?
C14 Mn C11 63.7(6) . . ?
C13 Mn C11 64.5(7) . . ?
C17 Mn C10 120.3(8) . . ?
C16 Mn C10 95.6(8) . . ?
C18 Mn C10 146.3(7) . . ?
C12 Mn C10 60.3(4) . . ?
C14 Mn C10 38.1(4) . . ?
C13 Mn C10 64.2(6) . . ?
C11 Mn C10 38.2(4) . . ?
C14 C10 C11 107.3(10) . . ?
C14 C10 B 126.8(10) . . ?
C11 C10 B 124.9(10) . . ?
C14 C10 Mn 70.3(6) . . ?
C11 C10 Mn 70.9(6) . . ?
B C10 Mn 132.7(8) . . ?
C11 C12 C13 117.4(11) . . ?
C11 C12 C15 124.3(14) . . ?
C13 C12 C15 118.2(14) . . ?
C11 C12 Mn 73.2(6) . . ?
C13 C12 Mn 72.7(7) . . ?
C15 C12 Mn 121.5(12) . . ?
C13 C14 C10 110.0(12) . . ?
C13 C14 Mn 71.6(7) . . ?
C10 C14 Mn 71.7(6) . . ?
C12 C11 C10 103.3(11) . . ?
C12 C11 Mn 70.5(6) . . ?
C10 C11 Mn 70.9(6) . . ?
O3 C18 Mn 177.5(17) . . ?
O2 C17 Mn 178(2) . . ?
C12 C13 C14 101.7(12) . . ?
C12 C13 Mn 70.3(7) . . ?
C14 C13 Mn 70.5(6) . . ?
O1 C16 Mn 174.5(18) . . ?
C16' Mn' C17' 77.9(17) . . ?
C16' Mn' C18' 101.1(18) . . ?
C17' Mn' C18' 93(2) . . ?
C16' Mn' C12' 146.5(9) . . ?
C17' Mn' C12' 135.2(16) . . ?
C18' Mn' C12' 84.5(17) . . ?
C16' Mn' C14' 117.3(10) . . ?
C17' Mn' C14' 92.4(16) . . ?
C18' Mn' C14' 141.5(17) . . ?
C12' Mn' C14' 65.6(8) . . ?
C16' Mn' C13' 156.9(10) . . ?
C17' Mn' C13' 98.6(17) . . ?
C18' Mn' C13' 101.9(18) . . ?
C12' Mn' C13' 39.7(5) . . ?
C14' Mn' C13' 39.6(5) . . ?
C16' Mn' C11' 107.8(10) . . ?
C17' Mn' C11' 159.2(16) . . ?
C18' Mn' C11' 105.5(17) . . ?
C12' Mn' C11' 40.1(5) . . ?
C14' Mn' C11' 67.0(9) . . ?
C13' Mn' C11' 68.1(10) . . ?
C16' Mn' C10' 94.7(10) . . ?
C17' Mn' C10' 121.3(16) . . ?
C18' Mn' C10' 145.1(17) . . ?
C12' Mn' C10' 65.9(8) . . ?
C14' Mn' C10' 39.9(5) . . ?
C13' Mn' C10' 67.3(9) . . ?
C11' Mn' C10' 39.6(5) . . ?
O1' C16' Mn' 148.9(19) . . ?
C11' C10' C14' 107.9(14) . . ?
C11' C10' B 122.1(13) . . ?
C14' C10' B 127.9(13) . . ?
C11' C10' Mn' 69.8(7) . . ?
C14' C10' Mn' 69.1(7) . . ?
B C10' Mn' 139.3(11) . . ?
C13' C14' C10' 109.6(15) . . ?
C13' C14' Mn' 70.3(7) . . ?
C10' C14' Mn' 71.0(8) . . ?
C13' C12' C11' 111.2(16) . . ?
C13' C12' C15' 122(2) . . ?
C11' C12' C15' 126(2) . . ?
C13' C12' Mn' 70.7(8) . . ?
C11' C12' Mn' 71.0(7) . . ?
C15' C12' Mn' 124(2) . . ?
C10' C11' C12' 105.6(15) . . ?
C10' C11' Mn' 70.6(7) . . ?
C12' C11' Mn' 68.9(7) . . ?
O2' C17' Mn' 170(4) . . ?
O3' C18' Mn' 170(5) . . ?
C12' C13' C14' 105.7(17) . . ?
C12' C13' Mn' 69.6(8) . . ?
C14' C13' Mn' 70.1(7) . . ?

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
C6 N3 N4 C4 0.1(12) . . . . ?
B N3 N4 C4 -177.3(9) . . . . ?
C6 N3 N4 Tl 168.1(7) . . . . ?
B N3 N4 Tl -9.4(12) . . . . ?
N2 Tl N4 C4 -148.6(10) . . . . ?
N6 Tl N4 C4 -62.0(9) 15_655 . . . ?
N2 Tl N4 N3 45.9(7) . . . . ?
N6 Tl N4 N3 132.5(8) 15_655 . . . ?
C9 N5 N6 C7 -1.4(9) . . . . ?
B N5 N6 C7 -174.2(7) . . . . ?
C9 N5 N6 Tl -158.1(6) . . . 12_656 ?
B N5 N6 Tl 29.1(10) . . . 12_656 ?
N4 N3 C6 C5 1.1(13) . . . . ?
B N3 C6 C5 178.1(10) . . . . ?
C3 N1 N2 C1 0.0(10) . . . . ?
B N1 N2 C1 -175.3(8) . . . . ?
C3 N1 N2 Tl 179.6(6) . . . . ?
B N1 N2 Tl 4.2(10) . . . . ?
N4 Tl N2 N1 -44.1(7) . . . . ?
N6 Tl N2 N1 -127.4(7) 15_655 . . . ?
N4 Tl N2 C1 135.3(9) . . . . ?
N6 Tl N2 C1 51.9(9) 15_655 . . . ?
N5 N6 C7 C8 1.3(10) . . . . ?
Tl N6 C7 C8 162.6(6) 12_656 . . . ?
N6 C7 C8 C9 -0.7(11) . . . . ?
N2 N1 B N5 -56.1(10) . . . . ?
C3 N1 B N5 129.4(9) . . . . ?
N2 N1 B N3 59.3(10) . . . . ?
C3 N1 B N3 -115.2(9) . . . . ?
N2 N1 B C10 173.6(8) . . . . ?
C3 N1 B C10 -0.8(13) . . . . ?
N2 N1 B C10' -174.8(9) . . . . ?
C3 N1 B C10' 10.8(12) . . . . ?
C9 N5 B N1 147.6(8) . . . . ?
N6 N5 B N1 -41.0(9) . . . . ?
C9 N5 B N3 28.9(10) . . . . ?
N6 N5 B N3 -159.6(6) . . . . ?
C9 N5 B C10 -74.7(11) . . . . ?
N6 N5 B C10 96.7(9) . . . . ?
C9 N5 B C10' -104.8(11) . . . . ?
N6 N5 B C10' 66.6(11) . . . . ?
C6 N3 B N1 126.4(10) . . . . ?
N4 N3 B N1 -56.8(11) . . . . ?
C6 N3 B N5 -115.1(10) . . . . ?
N4 N3 B N5 61.7(9) . . . . ?
C6 N3 B C10 -3.4(13) . . . . ?
N4 N3 B C10 173.4(8) . . . . ?
C6 N3 B C10' 15.0(15) . . . . ?
N4 N3 B C10' -168.2(10) . . . . ?
N2 N1 C3 C2 1.4(11) . . . . ?
B N1 C3 C2 176.3(9) . . . . ?
N6 N5 C9 C8 1.0(10) . . . . ?
B N5 C9 C8 173.4(8) . . . . ?
C7 C8 C9 N5 -0.2(11) . . . . ?
N1 N2 C1 C2 -1.4(12) . . . . ?
Tl N2 C1 C2 179.1(7) . . . . ?
N1 C3 C2 C1 -2.2(13) . . . . ?
N2 C1 C2 C3 2.3(14) . . . . ?
N3 N4 C4 C5 -1.2(13) . . . . ?
Tl N4 C4 C5 -169.1(8) . . . . ?
C21 C20 C19 C24 1.7(18) . . . . ?
C21 C20 C19 C25 -174.3(13) . . . . ?
N3 C6 C5 C4 -1.9(15) . . . . ?
N4 C4 C5 C6 2.0(16) . . . . ?
C20 C19 C24 C23 -0.8(18) . . . . ?
C25 C19 C24 C23 175.3(14) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C19 C24 C23 C22 -1(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
N1 B C10 C14 -48.5(16) . . . . ?
N5 B C10 C14 -179.3(11) . . . . ?
N3 B C10 C14 72.0(13) . . . . ?
N1 B C10 C11 144.0(11) . . . . ?
N5 B C10 C11 13.2(14) . . . . ?
N3 B C10 C11 -95.6(12) . . . . ?
N1 B C10 Mn 48.2(13) . . . . ?
N5 B C10 Mn -82.6(11) . . . . ?
N3 B C10 Mn 168.7(8) . . . . ?
C17 Mn C10 C14 45.7(12) . . . . ?
C16 Mn C10 C14 141.3(10) . . . . ?
C18 Mn C10 C14 -124.0(13) . . . . ?
C12 Mn C10 C14 -78.4(8) . . . . ?
C13 Mn C10 C14 -36.5(7) . . . . ?
C11 Mn C10 C14 -117.4(12) . . . . ?
C17 Mn C10 C11 163.1(11) . . . . ?
C16 Mn C10 C11 -101.4(10) . . . . ?
C18 Mn C10 C11 -6.6(15) . . . . ?
C12 Mn C10 C11 39.0(7) . . . . ?
C14 Mn C10 C11 117.4(12) . . . . ?
C13 Mn C10 C11 80.8(9) . . . . ?
C17 Mn C10 B -76.6(13) . . . . ?
C16 Mn C10 B 18.9(12) . . . . ?
C18 Mn C10 B 113.6(14) . . . . ?
C12 Mn C10 B 159.2(11) . . . . ?
C14 Mn C10 B -122.4(13) . . . . ?
C13 Mn C10 B -158.9(12) . . . . ?
C11 Mn C10 B 120.3(13) . . . . ?
C17 Mn C12 C11 -146.7(12) . . . . ?
C16 Mn C12 C11 24.0(13) . . . . ?
C18 Mn C12 C11 115.5(10) . . . . ?
C14 Mn C12 C11 -85.2(9) . . . . ?
C13 Mn C12 C11 -126.7(13) . . . . ?
C10 Mn C12 C11 -41.1(7) . . . . ?
C17 Mn C12 C13 -20.0(14) . . . . ?
C16 Mn C12 C13 150.7(12) . . . . ?
C18 Mn C12 C13 -117.9(10) . . . . ?
C14 Mn C12 C13 41.4(8) . . . . ?
C11 Mn C12 C13 126.7(13) . . . . ?
C10 Mn C12 C13 85.6(9) . . . . ?
C17 Mn C12 C15 92.9(17) . . . . ?
C16 Mn C12 C15 -96.4(17) . . . . ?
C18 Mn C12 C15 -4.9(15) . . . . ?
C14 Mn C12 C15 154.4(15) . . . . ?
C13 Mn C12 C15 112.9(17) . . . . ?
C11 Mn C12 C15 -120.4(17) . . . . ?
C10 Mn C12 C15 -161.5(15) . . . . ?
C11 C10 C14 C13 0.1(15) . . . . ?
B C10 C14 C13 -169.2(11) . . . . ?
Mn C10 C14 C13 61.7(9) . . . . ?
C11 C10 C14 Mn -61.6(9) . . . . ?
B C10 C14 Mn 129.1(11) . . . . ?
C17 Mn C14 C13 98.9(11) . . . . ?
C16 Mn C14 C13 -167.8(12) . . . . ?
C18 Mn C14 C13 0.9(18) . . . . ?
C12 Mn C14 C13 -40.5(8) . . . . ?
C11 Mn C14 C13 -81.6(10) . . . . ?
C10 Mn C14 C13 -119.3(13) . . . . ?
C17 Mn C14 C10 -141.8(10) . . . . ?
C16 Mn C14 C10 -48.5(12) . . . . ?
C18 Mn C14 C10 120.3(14) . . . . ?
C12 Mn C14 C10 78.9(8) . . . . ?
C13 Mn C14 C10 119.3(13) . . . . ?
C11 Mn C14 C10 37.8(7) . . . . ?
C13 C12 C11 C10 4.3(16) . . . . ?
C15 C12 C11 C10 -179.1(15) . . . . ?
Mn C12 C11 C10 63.9(8) . . . . ?
C13 C12 C11 Mn -59.6(11) . . . . ?
C15 C12 C11 Mn 117.0(16) . . . . ?
C14 C10 C11 C12 -2.5(14) . . . . ?
B C10 C11 C12 167.1(10) . . . . ?
Mn C10 C11 C12 -63.6(8) . . . . ?
C14 C10 C11 Mn 61.1(9) . . . . ?
B C10 C11 Mn -129.3(11) . . . . ?
C17 Mn C11 C12 76(2) . . . . ?
C16 Mn C11 C12 -163.1(10) . . . . ?
C18 Mn C11 C12 -71.5(10) . . . . ?
C14 Mn C11 C12 74.7(8) . . . . ?
C13 Mn C11 C12 32.4(7) . . . . ?
C10 Mn C11 C12 112.4(12) . . . . ?
C17 Mn C11 C10 -37(2) . . . . ?
C16 Mn C11 C10 84.5(10) . . . . ?
C18 Mn C11 C10 176.1(9) . . . . ?
C12 Mn C11 C10 -112.4(12) . . . . ?
C14 Mn C11 C10 -37.7(7) . . . . ?
C13 Mn C11 C10 -80.0(8) . . . . ?
C17 Mn C18 O3 -106(39) . . . . ?
C16 Mn C18 O3 163(100) . . . . ?
C12 Mn C18 O3 27(39) . . . . ?
C14 Mn C18 O3 -8(40) . . . . ?
C13 Mn C18 O3 -8(39) . . . . ?
C11 Mn C18 O3 61(39) . . . . ?
C10 Mn C18 O3 66(39) . . . . ?
C16 Mn C17 O2 -114(67) . . . . ?
C18 Mn C17 O2 158(67) . . . . ?
C12 Mn C17 O2 59(67) . . . . ?
C14 Mn C17 O2 10(67) . . . . ?
C13 Mn C17 O2 47(67) . . . . ?