# 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
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Stefanie Dehnen'
_publ_contact_author_email       DEHNEN@CHEMIE.UNI-MARBURG.DE

_publ_section_title              
;
Intermediate Spin Ground State
of an Isosceles Triangular [MnII3] Complex
;
loop_
_publ_author_name
'Stefanie Dehnen'
'Rodolphe Clerac'
'Sima Haddadpour'
'Heiko Niedermeyer'

# Attachment '1-rev.CIF'

data_mn3
_database_code_depnum_ccdc_archive 'CCDC 726749'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H54 Ge2 Mn3 N6 O2 Se6'
_chemical_formula_weight         1194.45

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.257(4)
_cell_length_b                   14.013(3)
_cell_length_c                   14.277(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.70(3)
_cell_angle_gamma                90.00
_cell_volume                     3881.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    480
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.68

_exptl_crystal_description       rod
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    8.133
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.0592
_exptl_absorpt_correction_T_max  0.2356
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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  'IPDS-I (Stoe)'
_diffrn_measurement_method       
'phi movem. mode: oscillation, phi incr.: 1.1 deg.'
_diffrn_detector_area_resol_mean 6.7
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10628
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3325
_reflns_number_gt                2105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'IPDS-I Software. Stoe & Cie GmbH'
_computing_cell_refinement       'IPDS-I Software. Stoe & Cie GmbH'
_computing_data_reduction        'IPDS-I Software. Stoe & Cie GmbH'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal Impact 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0326P)^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         3325
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_restrained_S_all      0.773
_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
Se1 Se 0.01219(3) 0.12270(4) 0.08091(3) 0.04084(16) Uani 1 1 d . . .
Se2 Se 0.14267(3) 0.20115(4) 0.31515(4) 0.04335(17) Uani 1 1 d . . .
Se3 Se 0.04604(3) 0.39153(4) 0.15155(4) 0.04317(17) Uani 1 1 d . . .
Ge1 Ge 0.09109(3) 0.23748(4) 0.15188(4) 0.03730(16) Uani 1 1 d . . .
Mn1 Mn 0.07878(4) 0.34254(6) 0.36223(6) 0.0391(2) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.07482(9) 0.2500 0.0434(3) Uani 1 2 d S . .
O1 O 0.1554(2) 0.2396(4) 0.0838(3) 0.0721(14) Uani 1 1 d . . .
C10 C 0.2143(4) 0.2703(8) 0.1203(5) 0.098(3) Uani 1 1 d . . .
H10A H 0.2120 0.3364 0.1416 0.147 Uiso 1 1 calc R . .
H10B H 0.2399 0.2680 0.0716 0.147 Uiso 1 1 calc R . .
H10C H 0.2378 0.2309 0.1767 0.147 Uiso 1 1 calc R . .
N1 N 0.1231(2) 0.3298(3) 0.5336(3) 0.0418(12) Uani 1 1 d . . .
C1 C 0.1614(3) 0.2414(4) 0.5616(3) 0.0444(15) Uani 1 1 d . A .
H1A H 0.1980 0.2376 0.5295 0.067 Uiso 1 1 calc R . .
H1B H 0.1302 0.1870 0.5416 0.067 Uiso 1 1 calc R . .
H1C H 0.1818 0.2402 0.6327 0.067 Uiso 1 1 calc R . .
C2 C 0.0697(4) 0.3340(5) 0.5852(4) 0.0592(19) Uani 1 1 d . A .
H2A H 0.0370 0.2815 0.5631 0.089 Uiso 1 1 calc R . .
H2B H 0.0451 0.3950 0.5711 0.089 Uiso 1 1 calc R . .
H2C H 0.0914 0.3284 0.6558 0.089 Uiso 1 1 calc R . .
C3A C 0.1831(7) 0.4058(9) 0.5548(9) 0.047(4) Uiso 0.50 1 d P A 1
H3A1 H 0.1993 0.4188 0.6260 0.056 Uiso 0.50 1 calc PR A 1
H3A2 H 0.2223 0.3795 0.5348 0.056 Uiso 0.50 1 calc PR A 1
C4A C 0.1619(9) 0.4898(11) 0.5057(10) 0.076(4) Uiso 0.50 1 d P A 1
H4A1 H 0.1979 0.5393 0.5281 0.091 Uiso 0.50 1 calc PR A 1
H4A2 H 0.1191 0.5126 0.5186 0.091 Uiso 0.50 1 calc PR A 1
C3B C 0.1571(6) 0.4199(8) 0.5687(7) 0.031(3) Uiso 0.50 1 d P A 2
H3B1 H 0.1877 0.4128 0.6362 0.037 Uiso 0.50 1 calc PR A 2
H3B2 H 0.1226 0.4700 0.5683 0.037 Uiso 0.50 1 calc PR A 2
C4B C 0.2006(5) 0.4471(7) 0.4963(6) 0.029(2) Uiso 0.50 1 d P A 2
H4B1 H 0.2306 0.5026 0.5218 0.034 Uiso 0.50 1 calc PR A 2
H4B2 H 0.2300 0.3928 0.4891 0.034 Uiso 0.50 1 calc PR A 2
C5 C 0.2001(4) 0.4739(5) 0.3409(6) 0.076(2) Uani 1 1 d . A .
H5A H 0.1767 0.4880 0.2721 0.114 Uiso 1 1 calc R . .
H5B H 0.2230 0.4117 0.3457 0.114 Uiso 1 1 calc R . .
H5C H 0.2345 0.5235 0.3677 0.114 Uiso 1 1 calc R . .
C6 C 0.1094(4) 0.5595(5) 0.3781(7) 0.098(3) Uani 1 1 d . A .
H6A H 0.1405 0.6141 0.3981 0.147 Uiso 1 1 calc R . .
H6B H 0.0757 0.5594 0.4154 0.147 Uiso 1 1 calc R . .
H6C H 0.0854 0.5643 0.3081 0.147 Uiso 1 1 calc R . .
N2 N 0.1490(3) 0.4717(4) 0.3968(3) 0.0545(15) Uani 1 1 d . . .
N3 N -0.0751(3) -0.0525(3) 0.1998(3) 0.0508(13) Uani 1 1 d . . .
C7 C -0.1193(3) -0.0439(5) 0.0979(4) 0.0627(19) Uani 1 1 d . . .
H7A H -0.0903 -0.0355 0.0540 0.094 Uiso 1 1 calc R . .
H7B H -0.1498 0.0115 0.0923 0.094 Uiso 1 1 calc R . .
H7C H -0.1471 -0.1018 0.0796 0.094 Uiso 1 1 calc R . .
C8 C -0.1202(4) -0.0633(5) 0.2632(5) 0.074(2) Uani 1 1 d . . .
H8A H -0.1507 -0.1182 0.2413 0.111 Uiso 1 1 calc R . .
H8B H -0.1480 -0.0055 0.2598 0.111 Uiso 1 1 calc R . .
H8C H -0.0921 -0.0736 0.3308 0.111 Uiso 1 1 calc R . .
C9 C -0.0289(4) -0.1373(5) 0.2051(5) 0.071(2) Uani 1 1 d . . .
H9A H -0.0562 -0.1964 0.2024 0.086 Uiso 1 1 calc R . .
H9B H -0.0108 -0.1370 0.1477 0.086 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
Se1 0.0454(3) 0.0504(4) 0.0286(3) 0.0002(2) 0.0136(3) -0.0104(3)
Se2 0.0542(3) 0.0458(4) 0.0300(3) 0.0006(2) 0.0122(3) 0.0092(3)
Se3 0.0467(3) 0.0394(3) 0.0419(3) 0.0041(3) 0.0102(3) -0.0113(3)
Ge1 0.0344(3) 0.0516(4) 0.0303(3) 0.0026(3) 0.0162(2) -0.0067(3)
Mn1 0.0401(4) 0.0395(5) 0.0358(4) -0.0048(4) 0.0076(4) 0.0021(4)
Mn2 0.0686(8) 0.0358(7) 0.0373(6) 0.000 0.0334(6) 0.000
O1 0.063(3) 0.112(4) 0.042(2) 0.005(2) 0.016(2) -0.020(3)
C10 0.060(5) 0.182(10) 0.063(4) 0.023(5) 0.037(4) 0.016(6)
N1 0.050(3) 0.040(3) 0.033(2) -0.004(2) 0.009(2) -0.002(2)
C1 0.050(3) 0.049(4) 0.033(3) 0.007(3) 0.010(3) 0.006(3)
C2 0.081(4) 0.062(4) 0.035(3) -0.005(3) 0.017(3) 0.020(4)
C5 0.060(4) 0.069(5) 0.097(5) 0.012(4) 0.019(4) -0.014(4)
C6 0.102(6) 0.053(5) 0.166(8) -0.027(5) 0.080(6) -0.017(5)
N2 0.066(3) 0.058(4) 0.037(2) -0.002(2) 0.010(3) -0.021(3)
N3 0.071(3) 0.036(3) 0.060(3) -0.008(2) 0.041(3) -0.013(3)
C7 0.069(4) 0.059(5) 0.063(4) -0.017(3) 0.025(4) -0.018(4)
C8 0.101(5) 0.065(5) 0.071(4) 0.001(4) 0.049(5) -0.036(4)
C9 0.106(6) 0.043(4) 0.074(4) -0.010(3) 0.039(4) -0.005(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
Se1 Ge1 2.2886(9) . ?
Se1 Mn2 2.5849(8) . ?
Se2 Ge1 2.3206(9) . ?
Se2 Mn1 2.5597(11) . ?
Se3 Ge1 2.3432(10) . ?
Se3 Mn1 2.5726(11) 2 ?
Se3 Mn1 2.9686(12) . ?
Ge1 O1 1.835(5) . ?
Mn1 N2 2.267(5) . ?
Mn1 N1 2.358(4) . ?
Mn1 Se3 2.5726(11) 2 ?
Mn2 N3 2.319(5) . ?
Mn2 N3 2.319(5) 2 ?
Mn2 Se1 2.5849(8) 2 ?
O1 C10 1.234(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C3B 1.456(11) . ?
N1 C1 1.455(7) . ?
N1 C2 1.476(8) . ?
N1 C3A 1.579(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3A C4A 1.374(19) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A N2 1.521(15) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C3B C4B 1.585(17) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B N2 1.541(9) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5 N2 1.478(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.451(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N3 C8 1.468(9) . ?
N3 C7 1.479(7) . ?
N3 C9 1.501(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C9 1.469(12) 2 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
Ge1 Se1 Mn2 90.63(3) . . ?
Ge1 Se2 Mn1 88.75(3) . . ?
Ge1 Se3 Mn1 97.35(3) . 2 ?
Ge1 Se3 Mn1 79.13(3) . . ?
Mn1 Se3 Mn1 86.81(4) 2 . ?
O1 Ge1 Se1 106.76(15) . . ?
O1 Ge1 Se2 110.62(13) . . ?
Se1 Ge1 Se2 110.25(4) . . ?
O1 Ge1 Se3 108.63(17) . . ?
Se1 Ge1 Se3 115.12(3) . . ?
Se2 Ge1 Se3 105.48(3) . . ?
N2 Mn1 N1 78.82(16) . . ?
N2 Mn1 Se2 110.01(16) . . ?
N1 Mn1 Se2 98.24(12) . . ?
N2 Mn1 Se3 110.19(16) . 2 ?
N1 Mn1 Se3 99.94(13) . 2 ?
Se2 Mn1 Se3 138.29(4) . 2 ?
N2 Mn1 Se3 88.84(12) . . ?
N1 Mn1 Se3 167.50(12) . . ?
Se2 Mn1 Se3 84.01(3) . . ?
Se3 Mn1 Se3 86.11(4) 2 . ?
N3 Mn2 N3 79.5(3) . 2 ?
N3 Mn2 Se1 104.95(13) . 2 ?
N3 Mn2 Se1 98.12(13) 2 2 ?
N3 Mn2 Se1 98.12(13) . . ?
N3 Mn2 Se1 104.95(13) 2 . ?
Se1 Mn2 Se1 149.91(6) 2 . ?
C10 O1 Ge1 122.0(5) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3B N1 C1 118.8(6) . . ?
C3B N1 C2 97.8(7) . . ?
C1 N1 C2 107.8(5) . . ?
C3B N1 C3A 24.1(6) . . ?
C1 N1 C3A 101.6(6) . . ?
C2 N1 C3A 120.8(7) . . ?
C3B N1 Mn1 107.0(5) . . ?
C1 N1 Mn1 111.3(3) . . ?
C2 N1 Mn1 113.6(3) . . ?
C3A N1 Mn1 101.0(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4A C3A N1 111.7(11) . . ?
C4A C3A H3A1 109.3 . . ?
N1 C3A H3A1 109.3 . . ?
C4A C3A H3A2 109.3 . . ?
N1 C3A H3A2 109.3 . . ?
H3A1 C3A H3A2 107.9 . . ?
C3A C4A N2 108.4(12) . . ?
C3A C4A H4A1 110.0 . . ?
N2 C4A H4A1 110.0 . . ?
C3A C4A H4A2 110.0 . . ?
N2 C4A H4A2 110.0 . . ?
H4A1 C4A H4A2 108.4 . . ?
N1 C3B C4B 106.3(8) . . ?
N1 C3B H3B1 110.5 . . ?
C4B C3B H3B1 110.5 . . ?
N1 C3B H3B2 110.5 . . ?
C4B C3B H3B2 110.5 . . ?
H3B1 C3B H3B2 108.7 . . ?
N2 C4B C3B 107.3(7) . . ?
N2 C4B H4B1 110.3 . . ?
C3B C4B H4B1 110.3 . . ?
N2 C4B H4B2 110.3 . . ?
C3B C4B H4B2 110.3 . . ?
H4B1 C4B H4B2 108.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C6 N2 C5 108.5(6) . . ?
C6 N2 C4A 88.3(8) . . ?
C5 N2 C4A 127.4(8) . . ?
C6 N2 C4B 123.5(7) . . ?
C5 N2 C4B 96.2(6) . . ?
C4A N2 C4B 39.1(6) . . ?
C6 N2 Mn1 111.0(4) . . ?
C5 N2 Mn1 113.1(4) . . ?
C4A N2 Mn1 105.6(7) . . ?
C4B N2 Mn1 103.9(5) . . ?
C8 N3 C7 107.9(5) . . ?
C8 N3 C9 112.1(5) . . ?
C7 N3 C9 107.8(5) . . ?
C8 N3 Mn2 111.0(4) . . ?
C7 N3 Mn2 113.5(4) . . ?
C9 N3 Mn2 104.5(4) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C9 N3 111.9(5) 2 . ?
C9 C9 H9A 109.2 2 . ?
N3 C9 H9A 109.2 . . ?
C9 C9 H9B 109.2 2 . ?
N3 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.104