 
data_s80
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H30 B12 N'
_chemical_formula_weight          306.08
 
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'
 'B'  'B'   0.0013   0.0007
 '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
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    12.0310(10)
_cell_length_b                    12.110(2)
_cell_length_c                    13.980(3)
_cell_angle_alpha                 90.510(10)
_cell_angle_beta                  110.79(2)
_cell_angle_gamma                 91.040(10)
_cell_volume                      1903.6(5)
_cell_formula_units_Z             4
_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     1.068
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              652
_exptl_absorpt_coefficient_mu     0.051
_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             7157
_diffrn_reflns_av_R_equivalents   0.0615
_diffrn_reflns_av_sigmaI/netI     0.2083
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.12
_diffrn_reflns_theta_max          24.92
_reflns_number_total              4610
_reflns_number_gt                 1966
_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)+(0.1278P)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          4610
_refine_ls_number_parameters      415
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1475
_refine_ls_R_factor_gt            0.1185
_refine_ls_wR_factor_ref          0.3484
_refine_ls_wR_factor_gt           0.3196
_refine_ls_goodness_of_fit_ref    0.939
_refine_ls_restrained_S_all       0.939
_refine_ls_shift/su_max           0.003
_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
N1 N 0.2435(5) 0.3408(4) 0.0234(3) 0.0647(14) Uani 1 1 d . . .
N2 N 0.2475(5) 0.1487(4) 0.5272(3) 0.0611(13) Uani 1 1 d . . .
C1 C 0.2612(3) 0.4484(3) -0.1935(3) 0.0630(16) Uani 1 1 d G . .
H1 H 0.1901 0.4806 -0.1975 0.076 Uiso 1 1 calc R . .
C2 C 0.3300(4) 0.4946(3) -0.2450(3) 0.080(2) Uani 1 1 d G . .
H2 H 0.3050 0.5577 -0.2835 0.097 Uiso 1 1 calc R . .
C3 C 0.4363(4) 0.4466(4) -0.2391(3) 0.090(2) Uani 1 1 d G . .
H3 H 0.4823 0.4775 -0.2735 0.108 Uiso 1 1 calc R . .
C4 C 0.4737(3) 0.3522(4) -0.1815(3) 0.088(2) Uani 1 1 d G . .
H4 H 0.5448 0.3201 -0.1775 0.105 Uiso 1 1 calc R . .
C5 C 0.4049(4) 0.3060(3) -0.1300(3) 0.0692(17) Uani 1 1 d G . .
H5 H 0.4300 0.2429 -0.0915 0.083 Uiso 1 1 calc R . .
C6 C 0.2987(3) 0.3541(3) -0.1360(2) 0.0526(14) Uani 1 1 d G . .
C7 C 0.2208(5) 0.3006(5) -0.0868(4) 0.0602(15) Uani 1 1 d . . .
H7A H 0.2319 0.2215 -0.0863 0.072 Uiso 1 1 calc R . .
H7B H 0.1386 0.3140 -0.1281 0.072 Uiso 1 1 calc R . .
C8 C 0.3650(6) 0.3202(6) 0.0896(4) 0.087(2) Uani 1 1 d . . .
H8A H 0.4181 0.3712 0.0743 0.131 Uiso 1 1 calc R . .
H8B H 0.3849 0.2460 0.0784 0.131 Uiso 1 1 calc R . .
H8C H 0.3721 0.3297 0.1598 0.131 Uiso 1 1 calc R . .
C9 C 0.2200(7) 0.4604(5) 0.0229(5) 0.091(2) Uani 1 1 d . . .
H9A H 0.2688 0.4935 0.0871 0.137 Uiso 1 1 calc R . .
H9B H 0.1377 0.4708 0.0129 0.137 Uiso 1 1 calc R . .
H9C H 0.2381 0.4946 -0.0317 0.137 Uiso 1 1 calc R . .
C10 C 0.1591(7) 0.2772(6) 0.0619(6) 0.100(3) Uani 1 1 d . . .
H10A H 0.1960 0.2109 0.0940 0.150 Uiso 1 1 calc R . .
H10B H 0.0876 0.2584 0.0054 0.150 Uiso 1 1 calc R . .
H10C H 0.1399 0.3219 0.1107 0.150 Uiso 1 1 calc R . .
C11 C 0.2487(3) 0.0438(3) 0.3026(3) 0.0633(16) Uani 1 1 d G . .
H11 H 0.1759 0.0129 0.2988 0.076 Uiso 1 1 calc R . .
C12 C 0.3122(4) -0.0035(3) 0.2475(2) 0.0752(19) Uani 1 1 d G . .
H12 H 0.2820 -0.0660 0.2069 0.090 Uiso 1 1 calc R . .
C13 C 0.4210(4) 0.0428(4) 0.2531(3) 0.085(2) Uani 1 1 d G . .
H13 H 0.4636 0.0111 0.2163 0.101 Uiso 1 1 calc R . .
C14 C 0.4662(3) 0.1363(4) 0.3138(3) 0.092(2) Uani 1 1 d G . .
H14 H 0.5390 0.1672 0.3176 0.110 Uiso 1 1 calc R . .
C15 C 0.4027(3) 0.1836(3) 0.3689(3) 0.0674(17) Uani 1 1 d G . .
H15 H 0.4329 0.2462 0.4095 0.081 Uiso 1 1 calc R . .
C16 C 0.2939(3) 0.1374(3) 0.3633(2) 0.0518(14) Uani 1 1 d G . .
C17 C 0.2232(5) 0.1914(4) 0.4180(4) 0.0601(15) Uani 1 1 d . . .
H17A H 0.1394 0.1801 0.3781 0.072 Uiso 1 1 calc R . .
H17B H 0.2402 0.2703 0.4221 0.072 Uiso 1 1 calc R . .
C18 C 0.3709(6) 0.1650(6) 0.5913(4) 0.090(2) Uani 1 1 d . . .
H18A H 0.3801 0.1515 0.6613 0.135 Uiso 1 1 calc R . .
H18B H 0.3958 0.2395 0.5852 0.135 Uiso 1 1 calc R . .
H18C H 0.4188 0.1147 0.5701 0.135 Uiso 1 1 calc R . .
C19 C 0.1686(7) 0.2139(6) 0.5703(5) 0.099(2) Uani 1 1 d . . .
H19A H 0.0893 0.2148 0.5208 0.148 Uiso 1 1 calc R . .
H19B H 0.1994 0.2882 0.5858 0.148 Uiso 1 1 calc R . .
H19C H 0.1674 0.1797 0.6316 0.148 Uiso 1 1 calc R . .
C20 C 0.2162(7) 0.0307(5) 0.5223(5) 0.091(2) Uani 1 1 d . . .
H20A H 0.2598 -0.0024 0.5865 0.136 Uiso 1 1 calc R . .
H20B H 0.2357 -0.0044 0.4686 0.136 Uiso 1 1 calc R . .
H20C H 0.1324 0.0217 0.5086 0.136 Uiso 1 1 calc R . .
B1 B 0.2676(7) 0.5141(6) 0.4578(5) 0.073(2) Uani 1 1 d . . .
H1A H 0.3097 0.4454 0.5076 0.088 Uiso 1 1 calc R . .
B2 B 0.3509(7) 0.6064(7) 0.4107(5) 0.076(2) Uani 1 1 d . . .
H2A H 0.4472 0.5989 0.4291 0.091 Uiso 1 1 calc R . .
B3 B 0.2896(7) 0.6529(6) 0.5010(5) 0.0678(19) Uani 1 1 d . . .
H3A H 0.3467 0.6760 0.5796 0.081 Uiso 1 1 calc R . .
B4 B 0.1610(8) 0.7228(7) 0.4399(6) 0.082(2) Uani 1 1 d . . .
H4A H 0.1320 0.7910 0.4773 0.099 Uiso 1 1 calc R . .
B5 B 0.0591(8) 0.6301(7) 0.3531(6) 0.082(2) Uani 1 1 d . . .
H5A H -0.0374 0.6387 0.3329 0.098 Uiso 1 1 calc R . .
B7 B 0.1168(8) 0.5839(8) 0.2656(5) 0.085(3) Uani 1 1 d . . .
B8 B 0.2534(8) 0.6485(7) 0.2898(6) 0.086(3) Uani 1 1 d . . .
H8 H 0.2859 0.6693 0.2278 0.103 Uiso 1 1 calc R . .
B9 B 0.1215(7) 0.5016(7) 0.3659(5) 0.081(2) Uani 1 1 d . . .
H9 H 0.0669 0.4255 0.3558 0.098 Uiso 1 1 calc R . .
B10 B 0.2455(8) 0.5105(6) 0.3252(5) 0.079(2) Uani 1 1 d . . .
H10 H 0.2732 0.4410 0.2884 0.095 Uiso 1 1 calc R . .
B11 B 0.1543(7) 0.5882(7) 0.4740(6) 0.075(2) Uani 1 1 d . . .
H11A H 0.1216 0.5675 0.5359 0.090 Uiso 1 1 calc R . .
B12 B 0.2859(7) 0.8440(6) 0.9974(5) 0.0658(19) Uani 1 1 d . . .
H12A H 0.3394 0.8264 1.0774 0.079 Uiso 1 1 calc R . .
B13 B 0.3530(8) 0.8904(7) 0.9098(5) 0.078(2) Uani 1 1 d . . .
H13A H 0.4496 0.9030 0.9312 0.094 Uiso 1 1 calc R . .
B14 B 0.2630(8) 0.9802(6) 0.9522(5) 0.073(2) Uani 1 1 d . . .
H14A H 0.3011 1.0521 1.0025 0.088 Uiso 1 1 calc R . .
B15 B 0.2499(8) 0.9783(7) 0.8233(5) 0.086(3) Uani 1 1 d . . .
H15A H 0.2795 1.0490 0.7888 0.104 Uiso 1 1 calc R . .
B16 B 0.2640(8) 0.8407(8) 0.7901(6) 0.092(3) Uani 1 1 d . . .
H16 H 0.3029 0.8196 0.7322 0.110 Uiso 1 1 calc R . .
B17 B 0.1212(8) 0.9833(7) 0.8559(5) 0.077(2) Uani 1 1 d . . .
H17 H 0.0656 1.0568 0.8432 0.093 Uiso 1 1 calc R . .
B18 B 0.1463(7) 0.9001(7) 0.9620(5) 0.079(2) Uani 1 1 d . . .
H18 H 0.1064 0.9202 1.0195 0.094 Uiso 1 1 calc R . .
B19 B 0.1246(7) 0.8976(7) 0.7558(5) 0.079(2) Uani 1 1 d . . .
B20 B 0.1603(8) 0.7664(6) 0.9317(6) 0.080(2) Uani 1 1 d . . .
H20 H 0.1302 0.6978 0.9682 0.096 Uiso 1 1 calc R . .
B21 B 0.1491(7) 0.7662(6) 0.8016(6) 0.075(2) Uani 1 1 d . . .
H21 H 0.1113 0.6945 0.7508 0.091 Uiso 1 1 calc R . .
B22 B 0.0603(7) 0.8492(7) 0.8399(5) 0.077(2) Uani 1 1 d . . .
H22 H -0.0362 0.8334 0.8149 0.092 Uiso 1 1 calc R . .
B23 B 0.1405(8) 0.7204(7) 0.3086(6) 0.087(2) Uani 1 1 d . . .
H23 H 0.0988 0.7894 0.2590 0.104 Uiso 1 1 calc R . .
B50 B 0.2876(8) 0.7596(7) 0.8972(6) 0.083(2) Uani 1 1 d . . .
H50 H 0.3416 0.6851 0.9107 0.100 Uiso 1 1 calc R . .
B51 B 0.2835(8) 0.7351(6) 0.3995(6) 0.081(2) Uani 1 1 d . . .
H51 H 0.3363 0.8124 0.4102 0.097 Uiso 1 1 calc R . .
C50 C 0.0616(9) 0.9111(9) 0.6592(7) 0.165(5) Uani 1 1 d . . .
H50A H 0.0283 0.8412 0.6285 0.248 Uiso 1 1 calc R . .
H50B H 0.1115 0.9410 0.6249 0.248 Uiso 1 1 calc R . .
H50C H -0.0015 0.9611 0.6533 0.248 Uiso 1 1 calc R . .
C51 C 0.0545(13) 0.5728(13) 0.1684(12) 0.252(8) Uani 1 1 d . . .
H51A H 0.0816 0.6262 0.1308 0.378 Uiso 1 1 calc R . .
H51B H -0.0279 0.5842 0.1573 0.378 Uiso 1 1 calc R . .
H51C H 0.0638 0.4997 0.1455 0.378 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 C8 1.454(8) . ?
N1 C9 1.481(7) . ?
N1 C10 1.509(7) . ?
N1 C7 1.539(6) . ?
N2 C18 1.446(8) . ?
N2 C20 1.466(7) . ?
N2 C19 1.521(7) . ?
N2 C17 1.544(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.487(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.486(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 B11 1.724(11) . ?
B1 B2 1.768(10) . ?
B1 B3 1.764(10) . ?
B1 B10 1.777(9) . ?
B1 B9 1.774(11) . ?
B1 H1A 1.1000 . ?
B2 B51 1.753(11) . ?
B2 B3 1.766(10) . ?
B2 B8 1.767(10) . ?
B2 B10 1.797(12) . ?
B2 H2A 1.1000 . ?
B3 B11 1.708(10) . ?
B3 B51 1.722(9) . ?
B3 B4 1.720(11) . ?
B3 H3A 1.1000 . ?
B4 B11 1.711(11) . ?
B4 B5 1.762(11) . ?
B4 B23 1.763(11) . ?
B4 B51 1.759(11) . ?
B4 H4A 1.1000 . ?
B5 B7 1.702(11) . ?
B5 B23 1.716(11) . ?
B5 B9 1.723(12) . ?
B5 B11 1.757(11) . ?
B5 H5A 1.1000 . ?
B7 C51 1.302(15) . ?
B7 B9 1.713(11) . ?
B7 B8 1.727(13) . ?
B7 B23 1.737(13) . ?
B7 B10 1.741(11) . ?
B8 B23 1.721(12) . ?
B8 B10 1.758(11) . ?
B8 B51 1.773(12) . ?
B8 H8 1.1000 . ?
B9 B11 1.752(10) . ?
B9 B10 1.778(11) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
B11 H11A 1.1000 . ?
B12 B20 1.719(11) . ?
B12 B18 1.727(10) . ?
B12 B50 1.732(10) . ?
B12 B14 1.763(10) . ?
B12 B13 1.780(10) . ?
B12 H12A 1.1000 . ?
B13 B16 1.730(10) . ?
B13 B50 1.735(11) . ?
B13 B15 1.771(11) . ?
B13 B14 1.787(11) . ?
B13 H13A 1.1000 . ?
B14 B18 1.737(11) . ?
B14 B15 1.753(9) . ?
B14 B17 1.760(11) . ?
B14 H14A 1.1000 . ?
B15 B19 1.743(11) . ?
B15 B16 1.753(12) . ?
B15 B17 1.764(12) . ?
B15 H15A 1.1000 . ?
B16 B21 1.693(11) . ?
B16 B19 1.731(13) . ?
B16 B50 1.738(12) . ?
B16 H16 1.1000 . ?
B17 B18 1.740(9) . ?
B17 B22 1.749(11) . ?
B17 B19 1.747(11) . ?
B17 H17 1.1000 . ?
B18 B20 1.697(11) . ?
B18 B22 1.752(11) . ?
B18 H18 1.1000 . ?
B19 C50 1.307(11) . ?
B19 B21 1.712(11) . ?
B19 B22 1.722(10) . ?
B20 B22 1.752(10) . ?
B20 B50 1.764(11) . ?
B20 B21 1.775(10) . ?
B20 H20 1.1000 . ?
B21 B22 1.695(11) . ?
B21 B50 1.731(11) . ?
B21 H21 1.1000 . ?
B22 H22 1.1000 . ?
B23 B51 1.744(12) . ?
B23 H23 1.1000 . ?
B50 H50 1.1000 . ?
B51 H51 1.1000 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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
C8 N1 C9 110.0(6) . . ?
C8 N1 C10 109.1(5) . . ?
C9 N1 C10 110.0(5) . . ?
C8 N1 C7 111.0(4) . . ?
C9 N1 C7 109.1(4) . . ?
C10 N1 C7 107.6(5) . . ?
C18 N2 C20 109.2(6) . . ?
C18 N2 C19 110.0(5) . . ?
C20 N2 C19 110.0(5) . . ?
C18 N2 C17 111.5(4) . . ?
C20 N2 C17 109.6(4) . . ?
C19 N2 C17 106.5(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C1 C6 C7 119.7(3) . . ?
C6 C7 N1 114.6(4) . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
N1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C11 C16 C17 120.0(3) . . ?
C16 C17 N2 114.3(4) . . ?
C16 C17 H17A 108.7 . . ?
N2 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
N2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B11 B1 B2 107.1(5) . . ?
B11 B1 B3 58.6(4) . . ?
B2 B1 B3 60.0(4) . . ?
B11 B1 B10 108.1(5) . . ?
B2 B1 B10 60.9(4) . . ?
B3 B1 B10 108.5(5) . . ?
B11 B1 B9 60.1(5) . . ?
B2 B1 B9 108.4(5) . . ?
B3 B1 B9 107.2(6) . . ?
B10 B1 B9 60.1(4) . . ?
B11 B1 H1A 122.5 . . ?
B2 B1 H1A 121.5 . . ?
B3 B1 H1A 122.3 . . ?
B10 B1 H1A 121.0 . . ?
B9 B1 H1A 121.8 . . ?
B51 B2 B1 106.8(5) . . ?
B51 B2 B3 58.6(4) . . ?
B1 B2 B3 59.9(4) . . ?
B51 B2 B8 60.5(5) . . ?
B1 B2 B8 106.2(6) . . ?
B3 B2 B8 106.3(6) . . ?
B51 B2 B10 108.1(5) . . ?
B1 B2 B10 59.8(4) . . ?
B3 B2 B10 107.6(5) . . ?
B8 B2 B10 59.1(4) . . ?
B51 B2 H2A 121.9 . . ?
B1 B2 H2A 122.5 . . ?
B3 B2 H2A 122.6 . . ?
B8 B2 H2A 122.8 . . ?
B10 B2 H2A 121.7 . . ?
B11 B3 B51 108.5(6) . . ?
B11 B3 B4 59.9(5) . . ?
B51 B3 B4 61.5(5) . . ?
B11 B3 B2 107.9(5) . . ?
B51 B3 B2 60.3(4) . . ?
B4 B3 B2 109.8(5) . . ?
B11 B3 B1 59.5(4) . . ?
B51 B3 B1 108.4(5) . . ?
B4 B3 B1 108.5(5) . . ?
B2 B3 B1 60.1(4) . . ?
B11 B3 H3A 122.1 . . ?
B51 B3 H3A 121.0 . . ?
B4 B3 H3A 120.6 . . ?
B2 B3 H3A 121.2 . . ?
B1 B3 H3A 121.9 . . ?
B11 B4 B3 59.7(4) . . ?
B11 B4 B5 60.8(5) . . ?
B3 B4 B5 107.9(5) . . ?
B11 B4 B23 106.4(5) . . ?
B3 B4 B23 106.5(5) . . ?
B5 B4 B23 58.3(4) . . ?
B11 B4 B51 106.6(5) . . ?
B3 B4 B51 59.3(4) . . ?
B5 B4 B51 106.3(5) . . ?
B23 B4 B51 59.3(4) . . ?
B11 B4 H4A 122.1 . . ?
B3 B4 H4A 122.0 . . ?
B5 B4 H4A 122.1 . . ?
B23 B4 H4A 123.2 . . ?
B51 B4 H4A 122.8 . . ?
B7 B5 B23 61.1(5) . . ?
B7 B5 B9 60.0(5) . . ?
B23 B5 B9 109.2(6) . . ?
B7 B5 B11 107.2(6) . . ?
B23 B5 B11 106.4(6) . . ?
B9 B5 B11 60.4(4) . . ?
B7 B5 B4 109.7(6) . . ?
B23 B5 B4 60.9(5) . . ?
B9 B5 B4 108.7(6) . . ?
B11 B5 B4 58.2(4) . . ?
B7 B5 H5A 121.0 . . ?
B23 B5 H5A 121.3 . . ?
B9 B5 H5A 120.9 . . ?
B11 B5 H5A 123.4 . . ?
B4 B5 H5A 121.2 . . ?
C51 B7 B5 123.2(9) . . ?
C51 B7 B9 130.1(12) . . ?
B5 B7 B9 60.6(5) . . ?
C51 B7 B8 113.4(10) . . ?
B5 B7 B8 108.5(6) . . ?
B9 B7 B8 110.0(5) . . ?
C51 B7 B23 113.8(10) . . ?
B5 B7 B23 59.9(5) . . ?
B9 B7 B23 108.7(5) . . ?
B8 B7 B23 59.6(5) . . ?
C51 B7 B10 122.7(9) . . ?
B5 B7 B10 110.6(5) . . ?
B9 B7 B10 61.9(5) . . ?
B8 B7 B10 60.9(5) . . ?
B23 B7 B10 109.1(6) . . ?
B7 B8 B23 60.5(5) . . ?
B7 B8 B10 59.9(5) . . ?
B23 B8 B10 109.1(6) . . ?
B7 B8 B2 108.4(5) . . ?
B23 B8 B2 107.8(6) . . ?
B10 B8 B2 61.3(4) . . ?
B7 B8 B51 108.0(6) . . ?
B23 B8 B51 59.8(5) . . ?
B10 B8 B51 108.9(4) . . ?
B2 B8 B51 59.3(4) . . ?
B7 B8 H8 121.6 . . ?
B23 B8 H8 121.5 . . ?
B10 B8 H8 120.7 . . ?
B2 B8 H8 121.6 . . ?
B51 B8 H8 121.9 . . ?
B7 B9 B5 59.4(5) . . ?
B7 B9 B11 107.0(6) . . ?
B5 B9 B11 60.7(5) . . ?
B7 B9 B1 107.0(6) . . ?
B5 B9 B1 107.6(6) . . ?
B11 B9 B1 58.5(4) . . ?
B7 B9 B10 59.8(4) . . ?
B5 B9 B10 107.9(6) . . ?
B11 B9 B10 106.9(6) . . ?
B1 B9 B10 60.0(4) . . ?
B7 B9 H9 122.5 . . ?
B5 B9 H9 121.5 . . ?
B11 B9 H9 122.5 . . ?
B1 B9 H9 122.4 . . ?
B10 B9 H9 121.9 . . ?
B7 B10 B8 59.1(5) . . ?
B7 B10 B1 105.7(5) . . ?
B8 B10 B1 106.2(5) . . ?
B7 B10 B9 58.3(5) . . ?
B8 B10 B9 105.7(5) . . ?
B1 B10 B9 59.9(4) . . ?
B7 B10 B2 106.4(6) . . ?
B8 B10 B2 59.6(4) . . ?
B1 B10 B2 59.3(4) . . ?
B9 B10 B2 106.9(5) . . ?
B7 B10 H10 123.3 . . ?
B8 B10 H10 122.9 . . ?
B1 B10 H10 122.7 . . ?
B9 B10 H10 122.8 . . ?
B2 B10 H10 122.2 . . ?
B3 B11 B4 60.4(4) . . ?
B3 B11 B1 61.9(4) . . ?
B4 B11 B1 110.8(5) . . ?
B3 B11 B9 110.7(5) . . ?
B4 B11 B9 109.8(5) . . ?
B1 B11 B9 61.4(4) . . ?
B3 B11 B5 108.7(5) . . ?
B4 B11 B5 61.1(5) . . ?
B1 B11 B5 108.3(5) . . ?
B9 B11 B5 58.8(4) . . ?
B3 B11 H11A 120.3 . . ?
B4 B11 H11A 120.2 . . ?
B1 B11 H11A 120.1 . . ?
B9 B11 H11A 120.7 . . ?
B5 B11 H11A 122.3 . . ?
B20 B12 B18 59.0(5) . . ?
B20 B12 B50 61.5(5) . . ?
B18 B12 B50 107.4(6) . . ?
B20 B12 B14 107.9(5) . . ?
B18 B12 B14 59.7(4) . . ?
B50 B12 B14 107.7(5) . . ?
B20 B12 B13 108.9(5) . . ?
B18 B12 B13 107.8(5) . . ?
B50 B12 B13 59.2(4) . . ?
B14 B12 B13 60.6(4) . . ?
B20 B12 H12A 121.1 . . ?
B18 B12 H12A 122.6 . . ?
B50 B12 H12A 121.8 . . ?
B14 B12 H12A 121.7 . . ?
B13 B12 H12A 121.5 . . ?
B16 B13 B50 60.2(5) . . ?
B16 B13 B15 60.1(5) . . ?
B50 B13 B15 108.0(6) . . ?
B16 B13 B12 106.6(6) . . ?
B50 B13 B12 59.0(4) . . ?
B15 B13 B12 106.6(6) . . ?
B16 B13 B14 106.5(6) . . ?
B50 B13 B14 106.5(6) . . ?
B15 B13 B14 59.0(4) . . ?
B12 B13 B14 59.2(4) . . ?
B16 B13 H13A 122.2 . . ?
B50 B13 H13A 122.0 . . ?
B15 B13 H13A 122.0 . . ?
B12 B13 H13A 122.9 . . ?
B14 B13 H13A 123.0 . . ?
B18 B14 B15 107.5(5) . . ?
B18 B14 B17 59.7(4) . . ?
B15 B14 B17 60.3(4) . . ?
B18 B14 B12 59.2(4) . . ?
B15 B14 B12 108.1(5) . . ?
B17 B14 B12 107.6(6) . . ?
B18 B14 B13 107.0(5) . . ?
B15 B14 B13 60.0(4) . . ?
B17 B14 B13 108.1(5) . . ?
B12 B14 B13 60.2(4) . . ?
B18 B14 H14A 122.6 . . ?
B15 B14 H14A 121.6 . . ?
B17 B14 H14A 121.6 . . ?
B12 B14 H14A 121.9 . . ?
B13 B14 H14A 121.8 . . ?
B19 B15 B14 107.6(5) . . ?
B19 B15 B16 59.3(5) . . ?
B14 B15 B16 107.0(5) . . ?
B19 B15 B17 59.8(5) . . ?
B14 B15 B17 60.0(4) . . ?
B16 B15 B17 106.9(5) . . ?
B19 B15 B13 107.2(5) . . ?
B14 B15 B13 61.0(4) . . ?
B16 B15 B13 58.8(5) . . ?
B17 B15 B13 108.6(5) . . ?
B19 B15 H15A 122.3 . . ?
B14 B15 H15A 121.6 . . ?
B16 B15 H15A 123.0 . . ?
B17 B15 H15A 121.7 . . ?
B13 B15 H15A 121.6 . . ?
B21 B16 B19 60.0(5) . . ?
B21 B16 B13 109.0(5) . . ?
B19 B16 B13 109.6(6) . . ?
B21 B16 B50 60.6(5) . . ?
B19 B16 B50 109.0(6) . . ?
B13 B16 B50 60.1(4) . . ?
B21 B16 B15 108.0(6) . . ?
B19 B16 B15 60.0(5) . . ?
B13 B16 B15 61.1(5) . . ?
B50 B16 B15 108.7(5) . . ?
B21 B16 H16 121.6 . . ?
B19 B16 H16 121.1 . . ?
B13 B16 H16 120.7 . . ?
B50 B16 H16 121.2 . . ?
B15 B16 H16 121.5 . . ?
B18 B17 B22 60.3(4) . . ?
B18 B17 B19 106.8(6) . . ?
B22 B17 B19 59.0(4) . . ?
B18 B17 B14 59.5(4) . . ?
B22 B17 B14 107.7(5) . . ?
B19 B17 B14 107.1(6) . . ?
B18 B17 B15 106.8(6) . . ?
B22 B17 B15 106.8(6) . . ?
B19 B17 B15 59.5(4) . . ?
B14 B17 B15 59.7(5) . . ?
B18 B17 H17 122.2 . . ?
B22 B17 H17 122.1 . . ?
B19 B17 H17 122.6 . . ?
B14 B17 H17 122.0 . . ?
B15 B17 H17 122.5 . . ?
B20 B18 B12 60.3(5) . . ?
B20 B18 B14 110.2(6) . . ?
B12 B18 B14 61.2(4) . . ?
B20 B18 B17 110.6(5) . . ?
B12 B18 B17 110.2(6) . . ?
B14 B18 B17 60.8(4) . . ?
B20 B18 B22 61.0(5) . . ?
B12 B18 B22 108.6(5) . . ?
B14 B18 B22 108.6(5) . . ?
B17 B18 B22 60.1(4) . . ?
B20 B18 H18 120.1 . . ?
B12 B18 H18 120.9 . . ?
B14 B18 H18 120.7 . . ?
B17 B18 H18 120.3 . . ?
B22 B18 H18 121.7 . . ?
C50 B19 B21 118.8(8) . . ?
C50 B19 B22 121.2(8) . . ?
B21 B19 B22 59.2(4) . . ?
C50 B19 B16 119.8(8) . . ?
B21 B19 B16 58.9(5) . . ?
B22 B19 B16 107.2(6) . . ?
C50 B19 B15 123.7(7) . . ?
B21 B19 B15 107.6(6) . . ?
B22 B19 B15 109.0(5) . . ?
B16 B19 B15 60.6(5) . . ?
C50 B19 B17 124.9(9) . . ?
B21 B19 B17 107.5(5) . . ?
B22 B19 B17 60.6(4) . . ?
B16 B19 B17 108.7(5) . . ?
B15 B19 B17 60.7(5) . . ?
B18 B20 B12 60.7(5) . . ?
B18 B20 B22 61.0(4) . . ?
B12 B20 B22 108.9(5) . . ?
B18 B20 B50 107.3(6) . . ?
B12 B20 B50 59.6(4) . . ?
B22 B20 B50 105.8(5) . . ?
B18 B20 B21 105.6(5) . . ?
B12 B20 B21 106.0(5) . . ?
B22 B20 B21 57.4(4) . . ?
B50 B20 B21 58.6(4) . . ?
B18 B20 H20 121.6 . . ?
B12 B20 H20 121.3 . . ?
B22 B20 H20 122.1 . . ?
B50 B20 H20 122.9 . . ?
B21 B20 H20 124.4 . . ?
B22 B21 B16 110.2(6) . . ?
B22 B21 B19 60.7(4) . . ?
B16 B21 B19 61.1(5) . . ?
B22 B21 B50 109.9(5) . . ?
B16 B21 B50 61.0(5) . . ?
B19 B21 B50 110.2(6) . . ?
B22 B21 B20 60.6(4) . . ?
B16 B21 B20 109.5(6) . . ?
B19 B21 B20 109.4(5) . . ?
B50 B21 B20 60.4(4) . . ?
B22 B21 H21 120.5 . . ?
B16 B21 H21 120.4 . . ?
B19 B21 H21 120.6 . . ?
B50 B21 H21 120.5 . . ?
B20 B21 H21 121.2 . . ?
B21 B22 B19 60.1(5) . . ?
B21 B22 B17 108.1(6) . . ?
B19 B22 B17 60.4(4) . . ?
B21 B22 B20 62.0(5) . . ?
B19 B22 B20 110.0(6) . . ?
B17 B22 B20 107.6(6) . . ?
B21 B22 B18 106.7(6) . . ?
B19 B22 B18 107.4(6) . . ?
B17 B22 B18 59.6(4) . . ?
B20 B22 B18 57.9(4) . . ?
B21 B22 H22 121.4 . . ?
B19 B22 H22 120.9 . . ?
B17 B22 H22 121.8 . . ?
B20 B22 H22 121.0 . . ?
B18 B22 H22 123.5 . . ?
B5 B23 B8 108.2(6) . . ?
B5 B23 B7 59.1(5) . . ?
B8 B23 B7 59.9(5) . . ?
B5 B23 B51 109.1(5) . . ?
B8 B23 B51 61.6(5) . . ?
B7 B23 B51 108.9(6) . . ?
B5 B23 B4 60.8(4) . . ?
B8 B23 B4 109.5(6) . . ?
B7 B23 B4 108.1(5) . . ?
B51 B23 B4 60.2(5) . . ?
B5 B23 H23 121.7 . . ?
B8 B23 H23 120.9 . . ?
B7 B23 H23 122.2 . . ?
B51 B23 H23 120.6 . . ?
B4 B23 H23 121.1 . . ?
B21 B50 B12 107.4(6) . . ?
B21 B50 B13 107.0(6) . . ?
B12 B50 B13 61.8(4) . . ?
B21 B50 B16 58.4(5) . . ?
B12 B50 B16 108.4(6) . . ?
B13 B50 B16 59.8(4) . . ?
B21 B50 B20 61.0(4) . . ?
B12 B50 B20 58.9(4) . . ?
B13 B50 B20 108.9(6) . . ?
B16 B50 B20 108.0(6) . . ?
B21 B50 H50 122.6 . . ?
B12 B50 H50 121.5 . . ?
B13 B50 H50 121.1 . . ?
B16 B50 H50 122.2 . . ?
B20 B50 H50 121.3 . . ?
B3 B51 B23 107.3(5) . . ?
B3 B51 B2 61.1(4) . . ?
B23 B51 B2 107.5(6) . . ?
B3 B51 B4 59.2(4) . . ?
B23 B51 B4 60.4(5) . . ?
B2 B51 B4 108.6(5) . . ?
B3 B51 B8 108.0(5) . . ?
B23 B51 B8 58.6(5) . . ?
B2 B51 B8 60.2(4) . . ?
B4 B51 B8 107.4(6) . . ?
B3 B51 H51 121.8 . . ?
B23 B51 H51 122.5 . . ?
B2 B51 H51 121.0 . . ?
B4 B51 H51 121.7 . . ?
B8 B51 H51 122.3 . . ?
B19 C50 H50A 109.5 . . ?
B19 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
B19 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
B7 C51 H51A 109.5 . . ?
B7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
B7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.693
_diffrn_reflns_theta_full              24.92
_diffrn_measured_fraction_theta_full   0.693
_refine_diff_density_max    0.778
_refine_diff_density_min   -0.229
_refine_diff_density_rms    0.061
