 
data_solution
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C7 H26 B11 N'
_chemical_formula_weight          243.20
 
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   0.0000
 '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   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pca21
_SYMMETRY_SPACE_GROUP_NAME_HALL   'p 2c -2ac'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 'x+1/2, -y, z'
 
_cell_length_a                    17.519(6)
_cell_length_b                    12.865(6)
_cell_length_c                    13.780(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3105.6(18)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.040
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1040
_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       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'

_diffrn_reflns_number             13536
_diffrn_reflns_av_R_equivalents   0.0617
_diffrn_reflns_av_sigmaI/netI     0.1579
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          25.03
_reflns_number_total              2839
_reflns_number_gt                 1695
_reflns_threshold_expression      >2σ(I)
 

_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0002P)²+0.0000P] where P=(Fo²+2Fc²)/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          2839
_refine_ls_number_parameters      343
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1132
_refine_ls_R_factor_gt            0.0873
_refine_ls_wR_factor_ref          0.2428
_refine_ls_wR_factor_gt           0.2235
_refine_ls_goodness_of_fit_ref    1.069
_refine_ls_restrained_S_all       1.069
_refine_ls_shift/su_max           0.009
_refine_ls_shift/su_mean          0.002
 
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
N1 N 0.0928(4) 0.4849(4) 0.7726(5) 0.0298(16) Uani 1 1 d . . .
H1 H 0.1312 0.4938 0.7289 0.036 Uiso 1 1 calc R . .
C1 C 0.1428(6) 0.6158(8) 0.9397(7) 0.061(3) Uani 1 1 d . . .
H1B H 0.1134 0.6874 0.9174 0.074 Uiso 1 1 calc R . .
C2 C 0.0689(4) 0.3690(6) 0.7551(6) 0.0424(19) Uani 1 1 d . . .
H2 H 0.1073 0.3247 0.7861 0.051 Uiso 1 1 calc R . .
C3 C 0.0694(5) 0.3450(7) 0.6479(6) 0.048(2) Uani 1 1 d . . .
H3A H 0.0602 0.2722 0.6383 0.072 Uiso 1 1 calc R . .
H3B H 0.1182 0.3631 0.6210 0.072 Uiso 1 1 calc R . .
H3C H 0.0302 0.3846 0.6162 0.072 Uiso 1 1 calc R . .
C4 C -0.0083(5) 0.3449(6) 0.8022(6) 0.055(2) Uani 1 1 d . . .
H4A H -0.0058 0.3598 0.8704 0.082 Uiso 1 1 calc R . .
H4B H -0.0204 0.2728 0.7929 0.082 Uiso 1 1 calc R . .
H4C H -0.0472 0.3870 0.7728 0.082 Uiso 1 1 calc R . .
C5 C 0.0336(5) 0.5619(7) 0.7377(6) 0.049(2) Uani 1 1 d . . .
H5 H 0.0038 0.5266 0.6872 0.059 Uiso 1 1 calc R . .
C6 C 0.0738(6) 0.6518(6) 0.6890(9) 0.072(3) Uani 1 1 d . . .
H6A H 0.1089 0.6831 0.7339 0.109 Uiso 1 1 calc R . .
H6B H 0.0369 0.7025 0.6688 0.109 Uiso 1 1 calc R . .
H6C H 0.1013 0.6269 0.6334 0.109 Uiso 1 1 calc R . .
C7 C -0.0222(5) 0.5996(8) 0.8116(7) 0.068(3) Uani 1 1 d . . .
H7A H 0.0047 0.6329 0.8637 0.103 Uiso 1 1 calc R . .
H7B H -0.0507 0.5418 0.8365 0.103 Uiso 1 1 calc R . .
H7C H -0.0565 0.6484 0.7820 0.103 Uiso 1 1 calc R . .
B1 B 0.1344(6) 0.4997(5) 0.8710(6) 0.022(2) Uani 1 1 d . . .
B2 B 0.0947(7) 0.5043(7) 0.9908(8) 0.046(3) Uani 1 1 d . . .
H2A H 0.0327 0.5035 1.0033 0.055 Uiso 1 1 calc R . .
B3 B 0.1536(6) 0.5775(8) 1.0635(6) 0.046(3) Uani 1 1 d . . .
H3 H 0.1305 0.6260 1.1224 0.055 Uiso 1 1 calc R . .
B4 B 0.2353(6) 0.6164(7) 0.9971(7) 0.040(2) Uani 1 1 d . . .
H4 H 0.2660 0.6889 1.0135 0.048 Uiso 1 1 calc R . .
B5 B 0.2228(6) 0.5694(6) 0.8760(6) 0.033(2) Uani 1 1 d . . .
H5A H 0.2454 0.6120 0.8130 0.039 Uiso 1 1 calc R . .
B6 B 0.2220(5) 0.4322(6) 0.8823(6) 0.030(2) Uani 1 1 d . . .
H6 H 0.2435 0.3840 0.8223 0.036 Uiso 1 1 calc R . .
B7 B 0.1453(5) 0.4020(6) 0.9533(6) 0.0253(18) Uani 1 1 d . . .
H7 H 0.1146 0.3292 0.9382 0.030 Uiso 1 1 calc R . .
B8 B 0.1534(6) 0.4388(8) 1.0677(7) 0.047(3) Uani 1 1 d . . .
H8 H 0.1302 0.3944 1.1292 0.056 Uiso 1 1 calc R . .
B9 B 0.2414(7) 0.5086(7) 1.0751(8) 0.042(3) Uani 1 1 d . . .
H9 H 0.2756 0.5120 1.1420 0.050 Uiso 1 1 calc R . .
B10 B 0.2840(7) 0.5011(6) 0.9580(8) 0.044(3) Uani 1 1 d . . .
H10 H 0.3463 0.4986 0.9476 0.053 Uiso 1 1 calc R . .
B11 B 0.2343(7) 0.3938(7) 1.0047(7) 0.043(3) Uani 1 1 d . . .
H11 H 0.2637 0.3215 1.0252 0.051 Uiso 1 1 calc R . .
N2 N 0.1571(4) 0.9848(4) 0.2224(5) 0.0296(16) Uani 1 1 d . . .
H2B H 0.1184 0.9893 0.2662 0.036 Uiso 1 1 calc R . .
C8 C 0.1073(6) 1.1245(7) 0.0611(7) 0.054(3) Uani 1 1 d . . .
H8A H 0.1367 1.1952 0.0860 0.065 Uiso 1 1 calc R . .
C9 C 0.2139(4) 1.0630(6) 0.2624(6) 0.0432(18) Uani 1 1 d . . .
H9A H 0.2433 1.0275 0.3130 0.052 Uiso 1 1 calc R . .
C10 C 0.1715(6) 1.1503(6) 0.3105(7) 0.054(3) Uani 1 1 d . . .
H10A H 0.2061 1.1896 0.3502 0.081 Uiso 1 1 calc R . .
H10B H 0.1315 1.1223 0.3502 0.081 Uiso 1 1 calc R . .
H10C H 0.1499 1.1948 0.2618 0.081 Uiso 1 1 calc R . .
C11 C 0.2718(6) 1.1082(7) 0.1897(7) 0.068(3) Uani 1 1 d . . .
H11A H 0.2887 1.0544 0.1465 0.102 Uiso 1 1 calc R . .
H11B H 0.3148 1.1359 0.2243 0.102 Uiso 1 1 calc R . .
H11C H 0.2479 1.1626 0.1529 0.102 Uiso 1 1 calc R . .
C12 C 0.1846(4) 0.8706(6) 0.2369(6) 0.046(2) Uani 1 1 d . . .
H12 H 0.1456 0.8269 0.2062 0.055 Uiso 1 1 calc R . .
C13 C 0.1852(6) 0.8409(6) 0.3394(6) 0.051(2) Uani 1 1 d . . .
H13A H 0.1844 0.7665 0.3447 0.076 Uiso 1 1 calc R . .
H13B H 0.1411 0.8693 0.3711 0.076 Uiso 1 1 calc R . .
H13C H 0.2305 0.8674 0.3697 0.076 Uiso 1 1 calc R . .
C14 C 0.2575(6) 0.8496(7) 0.1822(7) 0.061(3) Uani 1 1 d . . .
H14A H 0.2543 0.8799 0.1187 0.091 Uiso 1 1 calc R . .
H14B H 0.2649 0.7759 0.1764 0.091 Uiso 1 1 calc R . .
H14C H 0.2997 0.8796 0.2167 0.091 Uiso 1 1 calc R . .
B12 B 0.1133(7) 1.0062(6) 0.1222(7) 0.028(2) Uani 1 1 d . . .
B13 B 0.0265(5) 1.0718(6) 0.1234(6) 0.0266(18) Uani 1 1 d . . .
H13 H 0.0034 1.1084 0.1893 0.032 Uiso 1 1 calc R . .
B14 B 0.0150(6) 1.1274(8) 0.0050(7) 0.044(2) Uani 1 1 d . . .
H14 H -0.0159 1.2011 -0.0052 0.053 Uiso 1 1 calc R . .
B15 B 0.0945(6) 1.0953(9) -0.0669(7) 0.051(3) Uani 1 1 d . . .
H15 H 0.1155 1.1473 -0.1244 0.062 Uiso 1 1 calc R . .
B16 B 0.1598(6) 1.0161(6) 0.0096(7) 0.033(2) Uani 1 1 d . . .
H16 H 0.2223 1.0149 0.0027 0.040 Uiso 1 1 calc R . .
B17 B 0.0284(5) 0.9357(6) 0.1074(6) 0.031(2) Uani 1 1 d . . .
H17 H 0.0073 0.8823 0.1636 0.037 Uiso 1 1 calc R . .
B18 B -0.0347(6) 1.0104(6) 0.0352(8) 0.034(2) Uani 1 1 d . . .
H18 H -0.0971 1.0069 0.0434 0.040 Uiso 1 1 calc R . .
B19 B 0.0108(7) 1.0282(8) -0.0800(7) 0.043(2) Uani 1 1 d . . .
H19 H -0.0228 1.0364 -0.1470 0.051 Uiso 1 1 calc R . .
B20 B 0.0974(5) 0.9602(7) -0.0785(6) 0.037(2) Uani 1 1 d . . .
H20 H 0.1206 0.9232 -0.1442 0.044 Uiso 1 1 calc R . .
B21 B 0.1061(5) 0.9107(6) 0.0356(5) 0.0210(16) Uani 1 1 d . . .
H21 H 0.1369 0.8368 0.0448 0.025 Uiso 1 1 calc R . .
B22 B 0.0177(6) 0.9077(7) -0.0150(8) 0.040(2) Uani 1 1 d . . .
H22 H -0.0110 0.8359 -0.0386 0.048 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N1 C5 1.512(9) . ?
N1 B1 1.552(12) . ?
N1 C2 1.567(8) . ?
N1 H1 0.9100 . ?
C1 B5 1.759(14) . ?
C1 B1 1.774(12) . ?
C1 B3 1.785(13) . ?
C1 B4 1.803(14) . ?
C1 B2 1.806(14) . ?
C1 H1B 1.1000 . ?
C2 C3 1.509(10) . ?
C2 C4 1.533(11) . ?
C2 H2 0.9800 . ?
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 C7 1.492(11) . ?
C5 C6 1.513(11) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B1 B7 1.703(10) . ?
B1 B6 1.770(13) . ?
B1 B5 1.791(14) . ?
B1 B2 1.792(14) . ?
B2 B7 1.669(12) . ?
B2 B8 1.700(14) . ?
B2 B3 1.720(14) . ?
B2 H2A 1.1000 . ?
B3 B8 1.785(16) . ?
B3 B4 1.771(14) . ?
B3 B9 1.783(15) . ?
B3 H3 1.1000 . ?
B4 B9 1.758(13) . ?
B4 B5 1.789(12) . ?
B4 B10 1.795(13) . ?
B4 H4 1.1000 . ?
B5 B6 1.767(13) . ?
B5 B10 1.788(14) . ?
B5 H5A 1.1000 . ?
B6 B7 1.708(12) . ?
B6 B10 1.748(13) . ?
B6 B11 1.771(13) . ?
B6 H6 1.1000 . ?
B7 B8 1.652(13) . ?
B7 B11 1.716(13) . ?
B7 H7 1.1000 . ?
B8 B11 1.760(14) . ?
B8 B9 1.788(15) . ?
B8 H8 1.1000 . ?
B9 B11 1.771(13) . ?
B9 B10 1.781(16) . ?
B9 H9 1.1000 . ?
B10 B11 1.755(13) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
N2 C9 1.519(9) . ?
N2 C12 1.558(8) . ?
N2 B12 1.602(12) . ?
N2 H2B 0.9100 . ?
C8 B12 1.742(11) . ?
C8 B13 1.789(12) . ?
C8 B14 1.793(14) . ?
C8 B16 1.815(13) . ?
C8 B15 1.818(14) . ?
C8 H8A 1.1000 . ?
C9 C10 1.501(11) . ?
C9 C11 1.539(11) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.464(11) . ?
C12 C14 1.508(12) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
B12 B21 1.718(11) . ?
B12 B13 1.740(13) . ?
B12 B17 1.755(14) . ?
B12 B16 1.757(14) . ?
B13 B17 1.766(12) . ?
B13 B14 1.792(13) . ?
B13 B18 1.803(14) . ?
B13 H13 1.1000 . ?
B14 B19 1.735(14) . ?
B14 B15 1.759(14) . ?
B14 B18 1.788(14) . ?
B14 H14 1.1000 . ?
B15 B19 1.712(16) . ?
B15 B20 1.746(13) . ?
B15 B16 1.859(13) . ?
B15 H15 1.1000 . ?
B16 B21 1.688(11) . ?
B16 B20 1.784(12) . ?
B16 H16 1.1000 . ?
B17 B21 1.714(12) . ?
B17 B22 1.734(14) . ?
B17 B18 1.771(12) . ?
B17 H17 1.1000 . ?
B18 B22 1.751(13) . ?
B18 B19 1.790(15) . ?
B18 H18 1.1000 . ?
B19 B20 1.752(14) . ?
B19 B22 1.794(14) . ?
B19 H19 1.1000 . ?
B20 B21 1.704(11) . ?
B20 B22 1.781(14) . ?
B20 H20 1.1000 . ?
B21 B22 1.699(12) . ?
B21 H21 1.1000 . ?
B22 H22 1.1000 . ?
 
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
C5 N1 B1 121.4(6) . . ?
C5 N1 C2 113.0(6) . . ?
B1 N1 C2 112.1(5) . . ?
C5 N1 H1 102.4 . . ?
B1 N1 H1 102.4 . . ?
C2 N1 H1 102.4 . . ?
B5 C1 B1 60.9(5) . . ?
B5 C1 B3 107.4(7) . . ?
B1 C1 B3 106.6(7) . . ?
B5 C1 B4 60.3(5) . . ?
B1 C1 B4 108.2(7) . . ?
B3 C1 B4 59.1(5) . . ?
B5 C1 B2 107.3(7) . . ?
B1 C1 B2 60.0(6) . . ?
B3 C1 B2 57.2(6) . . ?
B4 C1 B2 104.6(7) . . ?
B5 C1 H1B 121.2 . . ?
B1 C1 H1B 121.2 . . ?
B3 C1 H1B 123.3 . . ?
B4 C1 H1B 122.6 . . ?
B2 C1 H1B 123.8 . . ?
C3 C2 C4 112.2(7) . . ?
C3 C2 N1 110.1(7) . . ?
C4 C2 N1 111.3(6) . . ?
C3 C2 H2 107.7 . . ?
C4 C2 H2 107.7 . . ?
N1 C2 H2 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 111.1(8) . . ?
C7 C5 N1 116.4(7) . . ?
C6 C5 N1 108.8(7) . . ?
C7 C5 H5 106.7 . . ?
C6 C5 H5 106.7 . . ?
N1 C5 H5 106.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 B1 B7 123.0(5) . . ?
N1 B1 B6 115.1(6) . . ?
B7 B1 B6 58.9(5) . . ?
N1 B1 C1 127.4(6) . . ?
B7 B1 C1 104.9(7) . . ?
B6 B1 C1 107.1(7) . . ?
N1 B1 B5 120.1(6) . . ?
B7 B1 B5 104.3(7) . . ?
B6 B1 B5 59.5(6) . . ?
C1 B1 B5 59.1(5) . . ?
N1 B1 B2 128.8(7) . . ?
B7 B1 B2 57.0(5) . . ?
B6 B1 B2 105.8(6) . . ?
C1 B1 B2 60.8(5) . . ?
B5 B1 B2 106.5(6) . . ?
B7 B2 B8 58.7(6) . . ?
B7 B2 B3 107.1(8) . . ?
B8 B2 B3 62.9(7) . . ?
B7 B2 B1 58.8(5) . . ?
B8 B2 B1 108.8(7) . . ?
B3 B2 B1 108.8(7) . . ?
B7 B2 C1 104.9(8) . . ?
B8 B2 C1 110.7(8) . . ?
B3 B2 C1 60.8(6) . . ?
B1 B2 C1 59.1(5) . . ?
B7 B2 H2A 124.5 . . ?
B8 B2 H2A 119.6 . . ?
B3 B2 H2A 120.4 . . ?
B1 B2 H2A 121.9 . . ?
C1 B2 H2A 122.0 . . ?
B2 B3 B8 58.0(5) . . ?
B2 B3 B4 109.8(6) . . ?
B8 B3 B4 107.5(6) . . ?
B2 B3 B9 107.3(7) . . ?
B8 B3 B9 60.1(5) . . ?
B4 B3 B9 59.3(6) . . ?
B2 B3 C1 62.0(5) . . ?
B8 B3 C1 107.8(6) . . ?
B4 B3 C1 60.9(6) . . ?
B9 B3 C1 108.3(7) . . ?
B2 B3 H3 121.3 . . ?
B8 B3 H3 122.8 . . ?
B4 B3 H3 121.2 . . ?
B9 B3 H3 122.2 . . ?
C1 B3 H3 120.6 . . ?
B9 B4 B3 60.7(6) . . ?
B9 B4 B5 108.1(6) . . ?
B3 B4 B5 106.7(7) . . ?
B9 B4 B10 60.2(6) . . ?
B3 B4 B10 107.8(7) . . ?
B5 B4 B10 59.9(6) . . ?
B9 B4 C1 108.6(8) . . ?
B3 B4 C1 59.9(6) . . ?
B5 B4 C1 58.6(5) . . ?
B10 B4 C1 107.0(7) . . ?
B9 B4 H4 120.9 . . ?
B3 B4 H4 121.9 . . ?
B5 B4 H4 122.6 . . ?
B10 B4 H4 122.0 . . ?
C1 B4 H4 122.2 . . ?
B6 B5 C1 108.0(6) . . ?
B6 B5 B10 58.9(4) . . ?
C1 B5 B10 109.2(7) . . ?
B6 B5 B4 107.1(5) . . ?
C1 B5 B4 61.1(6) . . ?
B10 B5 B4 60.2(6) . . ?
B6 B5 B1 59.7(4) . . ?
C1 B5 B1 60.0(5) . . ?
B10 B5 B1 107.3(6) . . ?
B4 B5 B1 108.1(6) . . ?
B6 B5 H5A 122.6 . . ?
C1 B5 H5A 120.8 . . ?
B10 B5 H5A 121.8 . . ?
B4 B5 H5A 121.5 . . ?
B1 B5 H5A 122.1 . . ?
B7 B6 B10 105.2(6) . . ?
B7 B6 B5 105.2(5) . . ?
B10 B6 B5 61.2(5) . . ?
B7 B6 B1 58.6(5) . . ?
B10 B6 B1 110.0(6) . . ?
B5 B6 B1 60.8(4) . . ?
B7 B6 B11 59.1(5) . . ?
B10 B6 B11 59.8(6) . . ?
B5 B6 B11 108.9(5) . . ?
B1 B6 B11 109.0(7) . . ?
B7 B6 H6 124.9 . . ?
B10 B6 H6 121.5 . . ?
B5 B6 H6 121.6 . . ?
B1 B6 H6 120.5 . . ?
B11 B6 H6 121.2 . . ?
B8 B7 B2 61.6(6) . . ?
B8 B7 B6 114.4(7) . . ?
B2 B7 B6 114.6(6) . . ?
B8 B7 B1 115.6(6) . . ?
B2 B7 B1 64.2(5) . . ?
B6 B7 B1 62.5(5) . . ?
B8 B7 B11 63.0(6) . . ?
B2 B7 B11 113.8(7) . . ?
B6 B7 B11 62.3(5) . . ?
B1 B7 B11 115.0(6) . . ?
B8 B7 H7 117.8 . . ?
B2 B7 H7 118.0 . . ?
B6 B7 H7 118.1 . . ?
B1 B7 H7 116.6 . . ?
B11 B7 H7 118.1 . . ?
B7 B8 B2 59.7(5) . . ?
B7 B8 B3 104.8(6) . . ?
B2 B8 B3 59.1(5) . . ?
B7 B8 B11 60.3(6) . . ?
B2 B8 B11 110.1(6) . . ?
B3 B8 B11 108.1(6) . . ?
B7 B8 B9 105.8(7) . . ?
B2 B8 B9 108.0(7) . . ?
B3 B8 B9 59.9(5) . . ?
B11 B8 B9 59.9(6) . . ?
B7 B8 H8 123.7 . . ?
B2 B8 H8 121.0 . . ?
B3 B8 H8 123.1 . . ?
B11 B8 H8 120.4 . . ?
B9 B8 H8 122.4 . . ?
B4 B9 B11 108.6(7) . . ?
B4 B9 B10 60.9(6) . . ?
B11 B9 B10 59.2(5) . . ?
B4 B9 B8 108.0(8) . . ?
B11 B9 B8 59.3(6) . . ?
B10 B9 B8 106.4(7) . . ?
B4 B9 B3 60.0(6) . . ?
B11 B9 B3 107.7(8) . . ?
B10 B9 B3 107.9(7) . . ?
B8 B9 B3 60.0(7) . . ?
B4 B9 H9 120.9 . . ?
B11 B9 H9 122.0 . . ?
B10 B9 H9 122.2 . . ?
B8 B9 H9 122.5 . . ?
B3 B9 H9 121.7 . . ?
B6 B10 B11 60.8(5) . . ?
B6 B10 B9 107.9(7) . . ?
B11 B10 B9 60.1(6) . . ?
B6 B10 B5 59.9(6) . . ?
B11 B10 B5 108.7(7) . . ?
B9 B10 B5 107.1(7) . . ?
B6 B10 B4 107.6(8) . . ?
B11 B10 B4 107.7(8) . . ?
B9 B10 B4 58.9(6) . . ?
B5 B10 B4 59.9(5) . . ?
B6 B10 H10 121.5 . . ?
B11 B10 H10 121.1 . . ?
B9 B10 H10 122.4 . . ?
B5 B10 H10 121.8 . . ?
B4 B10 H10 122.4 . . ?
B7 B11 B10 104.6(6) . . ?
B7 B11 B8 56.8(6) . . ?
B10 B11 B8 108.8(7) . . ?
B7 B11 B6 58.6(5) . . ?
B10 B11 B6 59.4(6) . . ?
B8 B11 B6 106.3(7) . . ?
B7 B11 B9 103.9(7) . . ?
B10 B11 B9 60.7(6) . . ?
B8 B11 B9 60.8(6) . . ?
B6 B11 B9 107.3(7) . . ?
B7 B11 H11 125.6 . . ?
B10 B11 H11 121.8 . . ?
B8 B11 H11 122.0 . . ?
B6 B11 H11 122.4 . . ?
B9 B11 H11 122.1 . . ?
C9 N2 C12 112.0(6) . . ?
C9 N2 B12 120.8(6) . . ?
C12 N2 B12 114.9(6) . . ?
C9 N2 H2B 101.8 . . ?
C12 N2 H2B 101.8 . . ?
B12 N2 H2B 101.8 . . ?
B12 C8 B13 59.0(5) . . ?
B12 C8 B14 106.4(7) . . ?
B13 C8 B14 60.1(5) . . ?
B12 C8 B16 59.2(5) . . ?
B13 C8 B16 107.3(6) . . ?
B14 C8 B16 107.7(7) . . ?
B12 C8 B15 107.2(7) . . ?
B13 C8 B15 106.9(7) . . ?
B14 C8 B15 58.3(6) . . ?
B16 C8 B15 61.6(5) . . ?
B12 C8 H8A 122.9 . . ?
B13 C8 H8A 122.3 . . ?
B14 C8 H8A 122.6 . . ?
B16 C8 H8A 121.3 . . ?
B15 C8 H8A 122.0 . . ?
C10 C9 N2 109.3(7) . . ?
C10 C9 C11 109.3(7) . . ?
N2 C9 C11 116.5(6) . . ?
C10 C9 H9A 107.1 . . ?
N2 C9 H9A 107.1 . . ?
C11 C9 H9A 107.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 115.4(8) . . ?
C13 C12 N2 111.9(7) . . ?
C14 C12 N2 111.5(7) . . ?
C13 C12 H12 105.7 . . ?
C14 C12 H12 105.7 . . ?
N2 C12 H12 105.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 B12 B21 120.7(6) . . ?
N2 B12 C8 126.6(7) . . ?
B21 B12 C8 106.5(7) . . ?
N2 B12 B13 119.6(7) . . ?
B21 B12 B13 106.8(7) . . ?
C8 B12 B13 61.8(5) . . ?
N2 B12 B17 114.7(7) . . ?
B21 B12 B17 59.1(5) . . ?
C8 B12 B17 110.1(7) . . ?
B13 B12 B17 60.7(6) . . ?
N2 B12 B16 123.5(8) . . ?
B21 B12 B16 58.1(5) . . ?
C8 B12 B16 62.5(5) . . ?
B13 B12 B16 112.2(7) . . ?
B17 B12 B16 109.1(6) . . ?
B12 B13 B17 60.1(5) . . ?
B12 B13 C8 59.1(5) . . ?
B17 B13 C8 107.5(5) . . ?
B12 B13 B14 106.4(6) . . ?
B17 B13 B14 106.5(6) . . ?
C8 B13 B14 60.1(5) . . ?
B12 B13 B18 107.5(6) . . ?
B17 B13 B18 59.5(4) . . ?
C8 B13 B18 108.2(7) . . ?
B14 B13 B18 59.6(5) . . ?
B12 B13 H13 122.4 . . ?
B17 B13 H13 122.3 . . ?
C8 B13 H13 121.7 . . ?
B14 B13 H13 122.7 . . ?
B18 B13 H13 121.7 . . ?
B19 B14 B15 58.7(6) . . ?
B19 B14 B13 109.0(7) . . ?
B15 B14 B13 109.3(6) . . ?
B19 B14 C8 108.3(7) . . ?
B15 B14 C8 61.6(5) . . ?
B13 B14 C8 59.9(5) . . ?
B19 B14 B18 61.1(6) . . ?
B15 B14 B18 108.6(7) . . ?
B13 B14 B18 60.5(5) . . ?
C8 B14 B18 108.7(7) . . ?
B19 B14 H14 121.7 . . ?
B15 B14 H14 121.3 . . ?
B13 B14 H14 121.1 . . ?
C8 B14 H14 121.2 . . ?
B18 B14 H14 121.0 . . ?
B19 B15 B14 60.0(6) . . ?
B19 B15 B20 60.9(5) . . ?
B14 B15 B20 108.0(7) . . ?
B19 B15 C8 108.2(7) . . ?
B14 B15 C8 60.1(5) . . ?
B20 B15 C8 106.9(6) . . ?
B19 B15 B16 108.1(7) . . ?
B14 B15 B16 107.2(6) . . ?
B20 B15 B16 59.2(5) . . ?
C8 B15 B16 59.1(5) . . ?
B19 B15 H15 121.1 . . ?
B14 B15 H15 121.8 . . ?
B20 B15 H15 122.0 . . ?
C8 B15 H15 122.2 . . ?
B16 B15 H15 122.5 . . ?
B21 B16 B12 59.8(5) . . ?
B21 B16 B20 58.7(5) . . ?
B12 B16 B20 106.8(7) . . ?
B21 B16 C8 104.6(7) . . ?
B12 B16 C8 58.3(5) . . ?
B20 B16 C8 105.4(7) . . ?
B21 B16 B15 102.6(6) . . ?
B12 B16 B15 104.8(7) . . ?
B20 B16 B15 57.2(5) . . ?
C8 B16 B15 59.3(5) . . ?
B21 B16 H16 124.2 . . ?
B12 B16 H16 122.5 . . ?
B20 B16 H16 123.0 . . ?
C8 B16 H16 123.3 . . ?
B15 B16 H16 124.8 . . ?
B21 B17 B22 59.1(5) . . ?
B21 B17 B12 59.4(5) . . ?
B22 B17 B12 108.2(7) . . ?
B21 B17 B13 105.9(6) . . ?
B22 B17 B13 109.0(6) . . ?
B12 B17 B13 59.2(5) . . ?
B21 B17 B18 105.9(6) . . ?
B22 B17 B18 59.9(6) . . ?
B12 B17 B18 108.3(6) . . ?
B13 B17 B18 61.3(5) . . ?
B21 B17 H17 123.8 . . ?
B22 B17 H17 121.3 . . ?
B12 B17 H17 121.7 . . ?
B13 B17 H17 121.7 . . ?
B18 B17 H17 121.7 . . ?
B22 B18 B17 59.0(5) . . ?
B22 B18 B14 106.8(8) . . ?
B17 B18 B14 106.5(7) . . ?
B22 B18 B19 60.9(6) . . ?
B17 B18 B19 106.9(7) . . ?
B14 B18 B19 58.0(6) . . ?
B22 B18 B13 106.6(7) . . ?
B17 B18 B13 59.2(5) . . ?
B14 B18 B13 59.9(5) . . ?
B19 B18 B13 106.1(7) . . ?
B22 B18 H18 122.0 . . ?
B17 B18 H18 122.7 . . ?
B14 B18 H18 122.8 . . ?
B19 B18 H18 122.6 . . ?
B13 B18 H18 122.6 . . ?
B15 B19 B14 61.4(6) . . ?
B15 B19 B20 60.5(6) . . ?
B14 B19 B20 108.8(8) . . ?
B15 B19 B22 109.0(7) . . ?
B14 B19 B22 107.2(7) . . ?
B20 B19 B22 60.3(6) . . ?
B15 B19 B18 110.6(7) . . ?
B14 B19 B18 60.9(6) . . ?
B20 B19 B18 108.1(7) . . ?
B22 B19 B18 58.5(5) . . ?
B15 B19 H19 119.9 . . ?
B14 B19 H19 121.3 . . ?
B20 B19 H19 121.4 . . ?
B22 B19 H19 122.6 . . ?
B18 B19 H19 121.2 . . ?
B21 B20 B19 106.0(7) . . ?
B21 B20 B15 106.9(5) . . ?
B19 B20 B15 58.6(6) . . ?
B21 B20 B16 57.8(4) . . ?
B19 B20 B16 109.7(7) . . ?
B15 B20 B16 63.5(5) . . ?
B21 B20 B22 58.3(5) . . ?
B19 B20 B22 61.0(6) . . ?
B15 B20 B22 108.0(6) . . ?
B16 B20 B22 107.3(6) . . ?
B21 B20 H20 124.3 . . ?
B19 B20 H20 121.8 . . ?
B15 B20 H20 121.1 . . ?
B16 B20 H20 120.5 . . ?
B22 B20 H20 122.0 . . ?
B16 B21 B20 63.5(5) . . ?
B16 B21 B22 116.0(6) . . ?
B20 B21 B22 63.1(6) . . ?
B16 B21 B12 62.1(5) . . ?
B20 B21 B12 112.4(6) . . ?
B22 B21 B12 111.6(7) . . ?
B16 B21 B17 114.5(6) . . ?
B20 B21 B17 113.0(6) . . ?
B22 B21 B17 61.1(5) . . ?
B12 B21 B17 61.5(5) . . ?
B16 B21 H21 116.5 . . ?
B20 B21 H21 118.2 . . ?
B22 B21 H21 118.3 . . ?
B12 B21 H21 120.2 . . ?
B17 B21 H21 119.0 . . ?
B21 B22 B17 59.9(5) . . ?
B21 B22 B18 107.4(7) . . ?
B17 B22 B18 61.1(6) . . ?
B21 B22 B20 58.6(5) . . ?
B17 B22 B20 108.3(6) . . ?
B18 B22 B20 108.6(7) . . ?
B21 B22 B19 104.3(7) . . ?
B17 B22 B19 108.3(7) . . ?
B18 B22 B19 60.6(6) . . ?
B20 B22 B19 58.7(6) . . ?
B21 B22 H22 123.8 . . ?
B17 B22 H22 120.8 . . ?
B18 B22 H22 120.7 . . ?
B20 B22 H22 122.0 . . ?
B19 B22 H22 123.1 . . ?
 
_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.984
_refine_diff_density_max    0.396
_refine_diff_density_min   -0.278
_refine_diff_density_rms    0.064
