# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Xianhui Bu'
_publ_contact_author_email       XBU@CSULB.EDU

_publ_section_title              
;
The First Anionic Four-Connected Boron Imidazolate Framework
;
loop_
_publ_author_name
'Xianhui Bu'
'Shumei Chen'
'Jian Zhang'

# Attachment '1.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 757357'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 B Cd N9 O0 S2'
_chemical_formula_weight         531.82

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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.57380(10)
_cell_length_b                   8.95080(10)
_cell_length_c                   14.7961(2)
_cell_angle_alpha                83.7660(10)
_cell_angle_beta                 84.2860(10)
_cell_angle_gamma                78.9970(10)
_cell_volume                     1104.40(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7886
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    1.200
_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      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10954
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3819
_reflns_number_gt                3596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0918P)^2^+0.8732P] 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         3819
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Cd1 Cd 0.28700(3) 0.18190(3) 0.249547(15) 0.02342(14) Uani 1 1 d . . .
S1 S 0.43991(13) 0.40876(13) 0.20600(7) 0.0375(3) Uani 1 1 d . . .
S2 S 0.23242(13) 0.15066(13) 0.08318(7) 0.0367(3) Uani 1 1 d . . .
B1 B 0.8459(4) -0.2710(4) 0.3554(3) 0.0212(8) Uani 1 1 d . . .
N1 N 0.7250(3) -0.1756(3) 0.2909(2) 0.0228(6) Uani 1 1 d . . .
N2 N 0.5234(4) 0.0029(4) 0.2444(2) 0.0276(7) Uani 1 1 d . . .
N3 N 0.7615(3) -0.2767(3) 0.45231(19) 0.0245(6) Uani 1 1 d . . .
N4 N 0.6741(4) -0.2113(4) 0.5927(2) 0.0303(7) Uani 1 1 d . . .
N5 N 0.8963(3) -0.4316(3) 0.3220(2) 0.0239(6) Uani 1 1 d . . .
N6 N 1.0468(4) -0.6484(4) 0.2804(2) 0.0315(7) Uani 1 1 d . . .
N7 N 0.9927(3) -0.1940(3) 0.35397(19) 0.0228(6) Uani 1 1 d . . .
N8 N 1.1611(4) -0.0316(4) 0.3158(2) 0.0332(7) Uani 1 1 d . . .
N9 N 0.2307(4) 0.7159(4) 0.0048(2) 0.0395(8) Uani 1 1 d . . .
C1 C 0.6094(4) -0.0573(4) 0.3132(2) 0.0259(8) Uani 1 1 d . . .
H1A H 0.5921 -0.0219 0.3708 0.031 Uiso 1 1 calc R . .
C2 C 0.7092(5) -0.1908(5) 0.2007(3) 0.0310(9) Uani 1 1 d . . .
H2A H 0.7714 -0.2628 0.1650 0.037 Uiso 1 1 calc R . .
C3 C 0.5859(5) -0.0812(5) 0.1737(3) 0.0298(8) Uani 1 1 d . . .
H3A H 0.5497 -0.0659 0.1156 0.036 Uiso 1 1 calc R . .
C4 C 0.7797(4) -0.1959(4) 0.5220(2) 0.0290(8) Uani 1 1 d . . .
H4A H 0.8578 -0.1362 0.5203 0.035 Uiso 1 1 calc R . .
C5 C 0.6315(5) -0.3416(5) 0.4811(3) 0.0425(10) Uani 1 1 d . . .
H5A H 0.5866 -0.4028 0.4480 0.051 Uiso 1 1 calc R . .
C6 C 0.5791(5) -0.3019(6) 0.5661(3) 0.0433(11) Uani 1 1 d . . .
H6A H 0.4918 -0.3316 0.6008 0.052 Uiso 1 1 calc R . .
C7 C 1.0460(4) -0.5131(4) 0.3066(3) 0.0275(8) Uani 1 1 d . . .
H7A H 1.1381 -0.4766 0.3139 0.033 Uiso 1 1 calc R . .
C8 C 0.8894(5) -0.6564(5) 0.2772(3) 0.0377(10) Uani 1 1 d . . .
H8A H 0.8523 -0.7400 0.2608 0.045 Uiso 1 1 calc R . .
C9 C 0.7964(5) -0.5254(5) 0.3013(3) 0.0356(9) Uani 1 1 d . . .
H9A H 0.6857 -0.5023 0.3037 0.043 Uiso 1 1 calc R . .
C10 C 1.0262(4) -0.0712(4) 0.3001(2) 0.0265(7) Uani 1 1 d . . .
H10A H 0.9607 -0.0192 0.2560 0.032 Uiso 1 1 calc R . .
C11 C 1.2191(5) -0.1377(5) 0.3843(3) 0.0356(9) Uani 1 1 d . . .
H11A H 1.3141 -0.1406 0.4104 0.043 Uiso 1 1 calc R . .
C12 C 1.1187(4) -0.2371(5) 0.4084(3) 0.0314(8) Uani 1 1 d . . .
H12A H 1.1318 -0.3190 0.4531 0.038 Uiso 1 1 calc R . .
C13 C 0.2218(7) 0.5651(6) -0.0250(5) 0.0655(15) Uani 1 1 d . . .
H13A H 0.2501 0.4867 0.0233 0.098 Uiso 1 1 calc R . .
H13B H 0.2942 0.5459 -0.0779 0.098 Uiso 1 1 calc R . .
H13C H 0.1151 0.5651 -0.0395 0.098 Uiso 1 1 calc R . .
C14 C 0.1165(9) 0.7472(8) 0.0857(4) 0.083(2) Uani 1 1 d . . .
H14A H 0.1228 0.8446 0.1051 0.124 Uiso 1 1 calc R . .
H14B H 0.1425 0.6688 0.1342 0.124 Uiso 1 1 calc R . .
H14C H 0.0102 0.7484 0.0699 0.124 Uiso 1 1 calc R . .
C15 C 0.1871(6) 0.8374(6) -0.0694(3) 0.0536(12) Uani 1 1 d . . .
H15A H 0.1924 0.9349 -0.0498 0.080 Uiso 1 1 calc R . .
H15B H 0.0807 0.8372 -0.0843 0.080 Uiso 1 1 calc R . .
H15C H 0.2600 0.8187 -0.1223 0.080 Uiso 1 1 calc R . .
C16 C 0.3968(6) 0.7183(6) 0.0238(4) 0.0554(13) Uani 1 1 d . . .
H16A H 0.4022 0.8156 0.0437 0.083 Uiso 1 1 calc R . .
H16B H 0.4661 0.7020 -0.0307 0.083 Uiso 1 1 calc R . .
H16C H 0.4297 0.6388 0.0707 0.083 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
Cd1 0.01883(19) 0.0235(2) 0.0266(2) -0.00412(12) -0.00159(12) 0.00022(12)
S1 0.0405(6) 0.0400(6) 0.0345(5) 0.0006(4) 0.0007(4) -0.0176(5)
S2 0.0374(6) 0.0433(6) 0.0305(5) -0.0077(4) -0.0098(4) -0.0041(5)
B1 0.0169(18) 0.020(2) 0.0269(19) -0.0031(15) -0.0012(15) -0.0029(14)
N1 0.0193(14) 0.0238(16) 0.0246(15) -0.0052(12) -0.0010(11) -0.0006(12)
N2 0.0216(15) 0.0271(17) 0.0320(16) -0.0018(13) -0.0041(12) 0.0016(12)
N3 0.0232(14) 0.0247(16) 0.0260(15) -0.0053(12) -0.0040(12) -0.0022(12)
N4 0.0323(17) 0.0354(19) 0.0250(16) -0.0026(13) 0.0034(13) -0.0138(14)
N5 0.0187(14) 0.0213(16) 0.0315(15) -0.0069(12) -0.0037(12) 0.0002(11)
N6 0.0261(16) 0.0260(17) 0.0406(18) -0.0102(14) -0.0028(14) 0.0035(13)
N7 0.0217(14) 0.0191(15) 0.0271(14) -0.0020(12) -0.0028(11) -0.0018(11)
N8 0.0279(17) 0.0312(18) 0.0424(19) -0.0039(14) -0.0030(14) -0.0093(13)
N9 0.0332(18) 0.044(2) 0.0395(19) -0.0047(16) 0.0051(15) -0.0060(15)
C1 0.0244(17) 0.0240(19) 0.0273(17) -0.0052(14) -0.0016(14) 0.0022(14)
C2 0.030(2) 0.035(2) 0.0270(19) -0.0112(16) -0.0018(15) 0.0021(16)
C3 0.0290(19) 0.031(2) 0.0281(18) -0.0040(15) -0.0054(15) -0.0008(16)
C4 0.0269(18) 0.035(2) 0.0286(18) -0.0096(16) 0.0005(14) -0.0110(15)
C5 0.047(2) 0.058(3) 0.032(2) -0.0121(19) 0.0044(18) -0.033(2)
C6 0.037(2) 0.067(3) 0.033(2) -0.013(2) 0.0049(17) -0.027(2)
C7 0.0201(17) 0.0261(19) 0.0359(19) -0.0082(15) -0.0031(15) 0.0004(14)
C8 0.032(2) 0.034(2) 0.051(2) -0.0208(19) -0.0065(18) -0.0024(17)
C9 0.0238(18) 0.031(2) 0.054(2) -0.0136(18) -0.0054(17) -0.0044(16)
C10 0.0260(18) 0.0211(18) 0.0319(18) -0.0020(14) -0.0019(14) -0.0036(14)
C11 0.0233(18) 0.037(2) 0.048(2) -0.0016(18) -0.0098(17) -0.0078(16)
C12 0.0235(18) 0.034(2) 0.038(2) 0.0010(16) -0.0105(15) -0.0058(15)
C13 0.059(3) 0.042(3) 0.099(4) -0.008(3) 0.004(3) -0.022(2)
C14 0.085(5) 0.087(5) 0.061(4) -0.003(3) 0.036(3) -0.001(4)
C15 0.048(3) 0.058(3) 0.052(3) 0.005(2) -0.010(2) -0.006(2)
C16 0.049(3) 0.059(3) 0.061(3) 0.004(2) -0.020(2) -0.013(2)

_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
Cd1 N2 2.332(3) . ?
Cd1 N6 2.350(3) 1_465 ?
Cd1 N8 2.438(3) 1_455 ?
Cd1 N4 2.439(3) 2_656 ?
Cd1 S2 2.6048(10) . ?
Cd1 S1 2.6117(11) . ?
B1 N5 1.540(5) . ?
B1 N3 1.541(5) . ?
B1 N7 1.543(5) . ?
B1 N1 1.548(5) . ?
N1 C1 1.350(4) . ?
N1 C2 1.379(5) . ?
N2 C1 1.322(5) . ?
N2 C3 1.362(5) . ?
N3 C4 1.360(4) . ?
N3 C5 1.364(5) . ?
N4 C4 1.327(5) . ?
N4 C6 1.365(5) . ?
N4 Cd1 2.439(3) 2_656 ?
N5 C7 1.361(4) . ?
N5 C9 1.383(5) . ?
N6 C7 1.310(5) . ?
N6 C8 1.371(5) . ?
N6 Cd1 2.350(3) 1_645 ?
N7 C10 1.346(5) . ?
N7 C12 1.383(5) . ?
N8 C10 1.321(5) . ?
N8 C11 1.375(5) . ?
N8 Cd1 2.438(3) 1_655 ?
N9 C15 1.482(6) . ?
N9 C13 1.482(6) . ?
N9 C16 1.483(6) . ?
N9 C14 1.484(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.357(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.353(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.348(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N2 Cd1 N6 170.71(11) . 1_465 ?
N2 Cd1 N8 85.55(11) . 1_455 ?
N6 Cd1 N8 89.77(12) 1_465 1_455 ?
N2 Cd1 N4 88.63(11) . 2_656 ?
N6 Cd1 N4 82.93(11) 1_465 2_656 ?
N8 Cd1 N4 84.47(11) 1_455 2_656 ?
N2 Cd1 S2 93.21(8) . . ?
N6 Cd1 S2 95.12(8) 1_465 . ?
N8 Cd1 S2 94.01(8) 1_455 . ?
N4 Cd1 S2 177.52(8) 2_656 . ?
N2 Cd1 S1 91.95(9) . . ?
N6 Cd1 S1 91.33(9) 1_465 . ?
N8 Cd1 S1 170.21(8) 1_455 . ?
N4 Cd1 S1 86.02(8) 2_656 . ?
S2 Cd1 S1 95.58(4) . . ?
N5 B1 N3 111.7(3) . . ?
N5 B1 N7 110.2(3) . . ?
N3 B1 N7 109.6(3) . . ?
N5 B1 N1 107.9(3) . . ?
N3 B1 N1 107.3(3) . . ?
N7 B1 N1 110.0(3) . . ?
C1 N1 C2 105.0(3) . . ?
C1 N1 B1 126.0(3) . . ?
C2 N1 B1 129.0(3) . . ?
C1 N2 C3 105.1(3) . . ?
C1 N2 Cd1 127.4(2) . . ?
C3 N2 Cd1 126.5(2) . . ?
C4 N3 C5 104.5(3) . . ?
C4 N3 B1 127.7(3) . . ?
C5 N3 B1 126.7(3) . . ?
C4 N4 C6 104.8(3) . . ?
C4 N4 Cd1 125.3(3) . 2_656 ?
C6 N4 Cd1 125.2(3) . 2_656 ?
C7 N5 C9 104.7(3) . . ?
C7 N5 B1 128.5(3) . . ?
C9 N5 B1 126.8(3) . . ?
C7 N6 C8 105.1(3) . . ?
C7 N6 Cd1 121.2(3) . 1_645 ?
C8 N6 Cd1 133.6(3) . 1_645 ?
C10 N7 C12 105.1(3) . . ?
C10 N7 B1 127.9(3) . . ?
C12 N7 B1 127.1(3) . . ?
C10 N8 C11 104.0(3) . . ?
C10 N8 Cd1 131.1(3) . 1_655 ?
C11 N8 Cd1 124.8(3) . 1_655 ?
C15 N9 C13 109.7(4) . . ?
C15 N9 C16 107.4(4) . . ?
C13 N9 C16 109.6(4) . . ?
C15 N9 C14 108.4(4) . . ?
C13 N9 C14 109.6(5) . . ?
C16 N9 C14 112.1(5) . . ?
N2 C1 N1 112.8(3) . . ?
N2 C1 H1A 123.6 . . ?
N1 C1 H1A 123.6 . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C2 C3 N2 109.8(3) . . ?
C2 C3 H3A 125.1 . . ?
N2 C3 H3A 125.1 . . ?
N4 C4 N3 112.8(3) . . ?
N4 C4 H4A 123.6 . . ?
N3 C4 H4A 123.6 . . ?
C6 C5 N3 108.4(4) . . ?
C6 C5 H5A 125.8 . . ?
N3 C5 H5A 125.8 . . ?
C5 C6 N4 109.4(4) . . ?
C5 C6 H6A 125.3 . . ?
N4 C6 H6A 125.3 . . ?
N6 C7 N5 112.9(3) . . ?
N6 C7 H7A 123.5 . . ?
N5 C7 H7A 123.5 . . ?
C9 C8 N6 110.0(3) . . ?
C9 C8 H8A 125.0 . . ?
N6 C8 H8A 125.0 . . ?
C8 C9 N5 107.2(3) . . ?
C8 C9 H9A 126.4 . . ?
N5 C9 H9A 126.4 . . ?
N8 C10 N7 113.6(3) . . ?
N8 C10 H10A 123.2 . . ?
N7 C10 H10A 123.2 . . ?
C12 C11 N8 110.4(3) . . ?
C12 C11 H11A 124.8 . . ?
N8 C11 H11A 124.8 . . ?
C11 C12 N7 106.9(3) . . ?
C11 C12 H12A 126.5 . . ?
N7 C12 H12A 126.5 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 H14A 109.5 . . ?
N9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.141