Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'
# PART1: TITLE&AUTHORS (manual editing)
_journal_coden_Cambridge         0222

_publ_contact_author_name        'Cisarova Ivana'
_publ_contact_author_address     
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
_publ_contact_author_email       michaell@iic.cas.cz
_publ_contact_author_fax         '(420-2)6617 3109'
_publ_contact_author_phone       '(42-2) 6617 3109'
_publ_section_title              
;
11-vertex hypho-[2,5,12-C~3~B~8~H~15~]^-^ or 10-vertex hypho-
6,9-C~2~B~8~H~13~-5,10-\m-(CH~2~]^-^? That is the question!
Synthesis and study of a new carborane cluster molecule.
;

loop_
_publ_author_name
_publ_author_address
M.G.S.Londesborough
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
Z.Janousek
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
D.Hnyk
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
B.Stibr
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
J.Plesek
;
Institute of Inorganic Chemistry, Academy of Sciences of the Czech
Republic
250 68 \<Re\<z
Czech Republic
;
;
D.Perekalin
;
;
A.N. Nesmeyanov Institute Of Organoelement Compounds
Russian Academy Of Sciences
28 ul Vavilova
11999 Moscow GSP-1
Russian Federation
;
I.Cisarova
;
Dept. of Inorganic Chemistry, Faculty of Science
Charles University in Prague
Hlavova 2030
128 40 Praha 2
Czech Republic
;

data_1-c-bridge
_database_code_depnum_ccdc_archive 'CCDC 243512'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H15 B8, C4 H12 N'
_chemical_formula_sum            'C7 H27 B8 N'
_chemical_formula_weight         211.78
_chemical_compound_source        'synthesized by the authors'

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   13.8290(2)
_cell_length_b                   14.6120(2)
_cell_length_c                   13.8060(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2789.77(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3588
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47791
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3307
_reflns_number_gt                2919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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^)+(0.0574P)^2^+0.7536P] 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         3307
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
C2 C -0.00603(7) 0.13522(7) -0.03404(7) 0.0215(2) Uani 1 1 d . . .
B3 B -0.10509(8) 0.18562(8) 0.01542(8) 0.0223(2) Uani 1 1 d . . .
B8 B 0.00172(8) 0.15427(8) 0.08492(8) 0.0201(2) Uani 1 1 d . . .
B9 B -0.06779(12) 0.2500 0.11893(11) 0.0212(3) Uani 1 2 d S . .
C12 C 0.15688(11) 0.2500 -0.03758(11) 0.0259(3) Uani 1 2 d S . .
B13 B 0.10810(8) 0.16515(8) 0.01685(8) 0.0214(2) Uani 1 1 d . . .
B14 B 0.06298(12) 0.2500 0.12210(11) 0.0205(3) Uani 1 2 d S . .
C2' C -0.06062(7) 0.13460(7) 0.53277(7) 0.0226(2) Uani 1 1 d . . .
B3' B -0.00648(8) 0.18603(8) 0.43601(9) 0.0219(2) Uani 1 1 d . . .
B8' B 0.05782(8) 0.15428(7) 0.54567(8) 0.0211(2) Uani 1 1 d . . .
B9' B 0.09498(11) 0.2500 0.47780(12) 0.0206(3) Uani 1 2 d S . .
C12' C -0.07313(11) 0.2500 0.69477(10) 0.0244(3) Uani 1 2 d S . .
B13' B -0.01535(8) 0.16508(8) 0.64919(9) 0.0230(2) Uani 1 1 d . . .
B14' B 0.09166(11) 0.2500 0.60917(12) 0.0217(3) Uani 1 2 d S . .
N1 N 0.25106(5) 0.00531(5) 0.25237(5) 0.0190(2) Uani 1 1 d . . .
C3 C 0.20674(8) -0.05942(7) 0.18115(8) 0.0278(2) Uani 1 1 d . . .
H3A H 0.2562 -0.0979 0.1542 0.042 Uiso 1 1 calc R . .
H3B H 0.1762 -0.0253 0.1302 0.042 Uiso 1 1 calc R . .
H3C H 0.1594 -0.0967 0.2133 0.042 Uiso 1 1 calc R . .
C4 C 0.17398(8) 0.06416(7) 0.29541(8) 0.0293(3) Uani 1 1 d . . .
H4A H 0.1268 0.0263 0.3270 0.044 Uiso 1 1 calc R . .
H4B H 0.1433 0.0990 0.2451 0.044 Uiso 1 1 calc R . .
H4C H 0.2023 0.1051 0.3418 0.044 Uiso 1 1 calc R . .
C5 C 0.29964(8) -0.04781(8) 0.33086(8) 0.0317(3) Uani 1 1 d . . .
H5A H 0.3278 -0.0063 0.3768 0.048 Uiso 1 1 calc R . .
H5B H 0.3494 -0.0855 0.3033 0.048 Uiso 1 1 calc R . .
H5C H 0.2530 -0.0858 0.3629 0.048 Uiso 1 1 calc R . .
C6 C 0.32410(8) 0.06358(7) 0.20200(8) 0.0272(2) Uani 1 1 d . . .
H6A H 0.3521 0.1056 0.2475 0.041 Uiso 1 1 calc R . .
H6B H 0.2932 0.0972 0.1509 0.041 Uiso 1 1 calc R . .
H6C H 0.3739 0.0254 0.1752 0.041 Uiso 1 1 calc R . .
H2A H -0.0148(8) 0.0715(9) -0.0489(9) 0.027(3) Uiso 1 1 d . . .
H2B H 0.0047(8) 0.1737(10) -0.0928(10) 0.034(4) Uiso 1 1 d . . .
H3 H -0.1721(9) 0.1472(8) 0.0210(8) 0.026(3) Uiso 1 1 d . . .
H33 H -0.1233(14) 0.2500 -0.0461(13) 0.035(5) Uiso 1 2 d S . .
H8 H -0.0035(7) 0.0888(9) 0.1251(9) 0.025(3) Uiso 1 1 d . . .
H9 H -0.1125(14) 0.2500 0.1885(14) 0.037(5) Uiso 1 2 d S . .
H12A H 0.2262(16) 0.2500 -0.0207(15) 0.050(6) Uiso 1 2 d S . .
H12B H 0.1510(15) 0.2500 -0.1126(15) 0.044(5) Uiso 1 2 d S . .
H13 H 0.1525(9) 0.1038(8) 0.0343(8) 0.025(3) Uiso 1 1 d . . .
H14 H 0.1002(13) 0.2500 0.1961(13) 0.032(5) Uiso 1 2 d S . .
H3' H 0.0013(8) 0.1468(10) 0.3674(11) 0.040(4) Uiso 1 1 d . . .
H33' H -0.0670(13) 0.2500 0.4192(13) 0.031(5) Uiso 1 2 d S . .
H2A' H -0.0745(9) 0.0703(9) 0.5222(9) 0.030(3) Uiso 1 1 d . . .
H2B' H -0.1200(9) 0.1718(9) 0.5420(9) 0.031(3) Uiso 1 1 d . . .
H8' H 0.0985(8) 0.0903(8) 0.5415(8) 0.024(3) Uiso 1 1 d . . .
H9' H 0.1640(13) 0.2500 0.4369(13) 0.033(5) Uiso 1 2 d S . .
H12C H -0.0626(14) 0.2500 0.7695(15) 0.042(5) Uiso 1 2 d S . .
H12D H -0.1501(14) 0.2500 0.6795(13) 0.036(5) Uiso 1 2 d S . .
H13' H 0.0019(8) 0.1045(10) 0.6945(10) 0.034(4) Uiso 1 1 d . . .
H14' H 0.1623(12) 0.2500 0.6499(12) 0.025(4) Uiso 1 2 d S . .

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
C2 0.0258(5) 0.0178(5) 0.0208(5) -0.0028(4) -0.0010(4) 0.0002(4)
B3 0.0215(5) 0.0191(5) 0.0263(5) -0.0002(4) -0.0010(4) -0.0018(4)
B8 0.0243(5) 0.0164(5) 0.0195(5) 0.0003(4) 0.0005(4) 0.0004(4)
B9 0.0254(8) 0.0176(7) 0.0207(7) 0.000 0.0040(6) 0.000
C12 0.0220(7) 0.0252(7) 0.0306(8) 0.000 0.0055(6) 0.000
B13 0.0216(5) 0.0203(5) 0.0223(5) -0.0014(4) -0.0005(4) 0.0031(4)
B14 0.0249(8) 0.0186(7) 0.0181(7) 0.000 -0.0021(6) 0.000
C2' 0.0209(5) 0.0194(5) 0.0275(5) -0.0013(4) -0.0005(4) -0.0038(4)
B3' 0.0204(5) 0.0217(5) 0.0236(5) -0.0025(4) -0.0007(4) 0.0000(4)
B8' 0.0196(5) 0.0175(5) 0.0262(5) 0.0001(4) -0.0020(4) 0.0009(4)
B9' 0.0176(7) 0.0191(7) 0.0251(7) 0.000 -0.0001(6) 0.000
C12' 0.0290(8) 0.0230(7) 0.0211(7) 0.000 0.0003(6) 0.000
B13' 0.0260(5) 0.0195(5) 0.0235(5) 0.0031(4) -0.0022(4) -0.0017(4)
B14' 0.0210(7) 0.0191(7) 0.0250(8) 0.000 -0.0039(6) 0.000
N1 0.0201(4) 0.0174(4) 0.0194(4) 0.0013(3) -0.0005(3) 0.0005(3)
C3 0.0300(5) 0.0237(5) 0.0296(5) -0.0047(4) -0.0004(4) -0.0069(4)
C4 0.0300(6) 0.0271(5) 0.0308(6) -0.0022(4) 0.0039(4) 0.0088(4)
C5 0.0302(6) 0.0332(6) 0.0316(6) 0.0119(5) -0.0052(4) 0.0042(5)
C6 0.0279(5) 0.0261(5) 0.0276(5) 0.0020(4) 0.0012(4) -0.0091(4)

_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
C2 B8 1.6693(15) . ?
C2 B3 1.6986(15) . ?
C2 B13 1.7821(15) . ?
C2 H2A 0.962(13) . ?
C2 H2B 0.998(14) . ?
B3 B9 1.7869(18) . ?
B3 B8 1.8199(16) . ?
B3 B3 1.881(2) 8_565 ?
B3 H3 1.086(12) . ?
B3 H33 1.292(13) . ?
B8 B14 1.7139(14) . ?
B8 B13 1.7529(16) . ?
B8 B9 1.7610(15) . ?
B8 H8 1.108(13) . ?
B9 B8 1.7610(15) 8_565 ?
B9 B3 1.7869(18) 8_565 ?
B9 B14 1.809(2) . ?
B9 H9 1.142(19) . ?
C12 B13 1.5990(14) 8_565 ?
C12 B13 1.5990(14) . ?
C12 H12A 0.99(2) . ?
C12 H12B 1.04(2) . ?
B13 B14 2.0094(16) . ?
B13 H13 1.113(12) . ?
B14 B8 1.7141(14) 8_565 ?
B14 B13 2.0094(16) 8_565 ?
B14 H14 1.144(18) . ?
C2' B8' 1.6724(15) . ?
C2' B3' 1.7059(15) . ?
C2' B13' 1.7815(15) . ?
C2' H2A' 0.970(13) . ?
C2' H2B' 0.993(13) . ?
B3' B9' 1.7819(17) . ?
B3' B8' 1.8161(16) . ?
B3' B3' 1.870(2) 8_565 ?
B3' H3' 1.112(15) . ?
B3' H33' 1.275(12) . ?
B8' B14' 1.7157(14) . ?
B8' B13' 1.7582(16) . ?
B8' B9' 1.7602(15) . ?
B8' H8' 1.092(12) . ?
B9' B8' 1.7603(15) 8_565 ?
B9' B3' 1.7820(17) 8_565 ?
B9' B14' 1.814(2) . ?
B9' H9' 1.109(18) . ?
C12' B13' 1.6044(15) 8_565 ?
C12' B13' 1.6044(15) . ?
C12' H12C 1.04(2) . ?
C12' H12D 1.085(19) . ?
B13' B14' 2.0088(17) . ?
B13' H13' 1.109(14) . ?
B14' B8' 1.7157(14) 8_565 ?
B14' B13' 2.0088(17) 8_565 ?
B14' H14' 1.127(17) . ?
N1 C5 1.4927(12) . ?
N1 C4 1.4928(12) . ?
N1 C6 1.4929(12) . ?
N1 C3 1.4958(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
B8 C2 B3 65.41(6) . . ?
B8 C2 B13 60.94(6) . . ?
B3 C2 B13 116.70(8) . . ?
B8 C2 H2A 112.3(8) . . ?
B3 C2 H2A 113.8(7) . . ?
B13 C2 H2A 115.7(7) . . ?
B8 C2 H2B 134.1(8) . . ?
B3 C2 H2B 101.7(7) . . ?
B13 C2 H2B 92.9(7) . . ?
H2A C2 H2B 113.0(11) . . ?
C2 B3 B9 108.48(8) . . ?
C2 B3 B8 56.52(6) . . ?
B9 B3 B8 58.44(7) . . ?
C2 B3 B3 115.69(5) . 8_565 ?
B9 B3 B3 58.23(5) . 8_565 ?
B8 B3 B3 104.58(5) . 8_565 ?
C2 B3 H3 119.5(6) . . ?
B9 B3 H3 117.5(6) . . ?
B8 B3 H3 121.6(6) . . ?
B3 B3 H3 121.1(6) 8_565 . ?
C2 B3 H33 102.0(8) . . ?
B9 B3 H33 101.4(6) . . ?
B8 B3 H33 133.5(8) . . ?
B3 B3 H33 43.3(6) 8_565 . ?
H3 B3 H33 104.9(10) . . ?
C2 B8 B14 117.55(9) . . ?
C2 B8 B13 62.71(6) . . ?
B14 B8 B13 70.84(8) . . ?
C2 B8 B9 111.09(9) . . ?
B14 B8 B9 62.72(8) . . ?
B13 B8 B9 121.94(9) . . ?
C2 B8 B3 58.07(6) . . ?
B14 B8 B3 110.71(8) . . ?
B13 B8 B3 112.06(8) . . ?
B9 B8 B3 59.84(7) . . ?
C2 B8 H8 110.2(7) . . ?
B14 B8 H8 125.9(6) . . ?
B13 B8 H8 113.7(6) . . ?
B9 B8 H8 121.1(6) . . ?
B3 B8 H8 115.4(6) . . ?
B8 B9 B8 105.19(11) . 8_565 ?
B8 B9 B3 111.25(9) . 8_565 ?
B8 B9 B3 61.71(6) 8_565 8_565 ?
B8 B9 B3 61.72(6) . . ?
B8 B9 B3 111.25(9) 8_565 . ?
B3 B9 B3 63.53(9) 8_565 . ?
B8 B9 B14 57.37(6) . . ?
B8 B9 B14 57.37(6) 8_565 . ?
B3 B9 B14 107.93(9) 8_565 . ?
B3 B9 B14 107.93(9) . . ?
B8 B9 H9 121.3(4) . . ?
B8 B9 H9 121.3(4) 8_565 . ?
B3 B9 H9 121.0(8) 8_565 . ?
B3 B9 H9 121.0(8) . . ?
B14 B9 H9 121.4(10) . . ?
B13 C12 B13 101.67(11) 8_565 . ?
B13 C12 H12A 107.4(7) 8_565 . ?
B13 C12 H12A 107.4(7) . . ?
B13 C12 H12B 115.8(6) 8_565 . ?
B13 C12 H12B 115.8(6) . . ?
H12A C12 H12B 108.2(16) . . ?
C12 B13 B8 132.56(9) . . ?
C12 B13 C2 112.25(9) . . ?
B8 B13 C2 56.35(6) . . ?
C12 B13 B14 89.57(7) . . ?
B8 B13 B14 53.68(6) . . ?
C2 B13 B14 99.29(8) . . ?
C12 B13 H13 119.5(6) . . ?
B8 B13 H13 105.9(6) . . ?
C2 B13 H13 112.1(6) . . ?
B14 B13 H13 120.8(6) . . ?
B8 B14 B8 109.40(11) . 8_565 ?
B8 B14 B9 59.91(6) . . ?
B8 B14 B9 59.91(6) 8_565 . ?
B8 B14 B13 55.49(6) . . ?
B8 B14 B13 116.13(9) 8_565 . ?
B9 B14 B13 107.04(8) . . ?
B8 B14 B13 116.13(9) . 8_565 ?
B8 B14 B13 55.49(6) 8_565 8_565 ?
B9 B14 B13 107.04(8) . 8_565 ?
B13 B14 B13 76.19(8) . 8_565 ?
B8 B14 H14 119.3(3) . . ?
B8 B14 H14 119.3(3) 8_565 . ?
B9 B14 H14 118.1(9) . . ?
B13 B14 H14 120.4(6) . . ?
B13 B14 H14 120.4(6) 8_565 . ?
B8' C2' B3' 65.03(6) . . ?
B8' C2' B13' 61.10(6) . . ?
B3' C2' B13' 116.25(8) . . ?
B8' C2' H2A' 112.1(8) . . ?
B3' C2' H2A' 113.3(7) . . ?
B13' C2' H2A' 116.6(7) . . ?
B8' C2' H2B' 134.6(7) . . ?
B3' C2' H2B' 102.9(7) . . ?
B13' C2' H2B' 92.2(7) . . ?
H2A' C2' H2B' 112.7(10) . . ?
C2' B3' B9' 108.85(9) . . ?
C2' B3' B8' 56.59(6) . . ?
B9' B3' B8' 58.57(6) . . ?
C2' B3' B3' 116.14(5) . 8_565 ?
B9' B3' B3' 58.36(5) . 8_565 ?
B8' B3' B3' 104.80(5) . 8_565 ?
C2' B3' H3' 118.8(7) . . ?
B9' B3' H3' 118.0(6) . . ?
B8' B3' H3' 122.0(7) . . ?
B3' B3' H3' 121.0(8) 8_565 . ?
C2' B3' H33' 100.2(8) . . ?
B9' B3' H33' 101.0(6) . . ?
B8' B3' H33' 131.3(8) . . ?
B3' B3' H33' 42.9(6) 8_565 . ?
H3' B3' H33' 106.7(10) . . ?
C2' B8' B14' 117.50(9) . . ?
C2' B8' B13' 62.51(6) . . ?
B14' B8' B13' 70.64(8) . . ?
C2' B8' B9' 111.46(8) . . ?
B14' B8' B9' 62.91(8) . . ?
B13' B8' B9' 121.97(8) . . ?
C2' B8' B3' 58.38(6) . . ?
B14' B8' B3' 110.57(8) . . ?
B13' B8' B3' 111.90(8) . . ?
B9' B8' B3' 59.75(7) . . ?
C2' B8' H8' 110.6(6) . . ?
B14' B8' H8' 125.7(6) . . ?
B13' B8' H8' 114.6(6) . . ?
B9' B8' H8' 120.1(6) . . ?
B3' B8' H8' 115.3(6) . . ?
B8' B9' B8' 105.23(11) . 8_565 ?
B8' B9' B3' 61.68(6) . . ?
B8' B9' B3' 111.06(9) 8_565 . ?
B8' B9' B3' 111.06(9) . 8_565 ?
B8' B9' B3' 61.68(6) 8_565 8_565 ?
B3' B9' B3' 63.28(9) . 8_565 ?
B8' B9' B14' 57.35(6) . . ?
B8' B9' B14' 57.35(6) 8_565 . ?
B3' B9' B14' 107.69(9) . . ?
B3' B9' B14' 107.69(9) 8_565 . ?
B8' B9' H9' 121.5(3) . . ?
B8' B9' H9' 121.5(3) 8_565 . ?
B3' B9' H9' 120.8(7) . . ?
B3' B9' H9' 120.8(7) 8_565 . ?
B14' B9' H9' 122.1(9) . . ?
B13' C12' B13' 101.32(12) 8_565 . ?
B13' C12' H12C 108.6(6) 8_565 . ?
B13' C12' H12C 108.6(6) . . ?
B13' C12' H12D 114.3(5) 8_565 . ?
B13' C12' H12D 114.3(5) . . ?
H12C C12' H12D 109.3(15) . . ?
C12' B13' B8' 132.44(9) . . ?
C12' B13' C2' 111.85(9) . . ?
B8' B13' C2' 56.38(6) . . ?
C12' B13' B14' 89.83(7) . . ?
B8' B13' B14' 53.69(6) . . ?
C2' B13' B14' 99.50(8) . . ?
C12' B13' H13' 120.2(7) . . ?
B8' B13' H13' 105.2(7) . . ?
C2' B13' H13' 112.6(7) . . ?
B14' B13' H13' 119.3(6) . . ?
B8' B14' B8' 109.22(11) 8_565 . ?
B8' B14' B9' 59.75(6) 8_565 . ?
B8' B14' B9' 59.75(6) . . ?
B8' B14' B13' 116.30(9) 8_565 . ?
B8' B14' B13' 55.67(6) . . ?
B9' B14' B13' 107.07(8) . . ?
B8' B14' B13' 55.66(6) 8_565 8_565 ?
B8' B14' B13' 116.30(9) . 8_565 ?
B9' B14' B13' 107.07(8) . 8_565 ?
B13' B14' B13' 76.30(9) . 8_565 ?
B8' B14' H14' 119.4(3) 8_565 . ?
B8' B14' H14' 119.4(3) . . ?
B9' B14' H14' 118.5(9) . . ?
B13' B14' H14' 120.1(6) . . ?
B13' B14' H14' 120.1(6) 8_565 . ?
C5 N1 C4 109.39(8) . . ?
C5 N1 C6 109.28(8) . . ?
C4 N1 C6 109.88(8) . . ?
C5 N1 C3 109.44(8) . . ?
C4 N1 C3 109.47(8) . . ?
C6 N1 C3 109.37(7) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.034
#===END