 
data_3af
 
_audit_creation_method            SHELXL-2014/6
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C22 H29 B10 N2 O2' 
_chemical_formula_weight          461.57

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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            56
_space_group_name_H-M_alt         'P c c n'
_space_group_name_Hall            '-P 2ab 2ac'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 
_cell_length_a                    19.9522(10)
_cell_length_b                    13.7412(6)
_cell_length_c                    18.6004(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5099.6(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1358
_cell_measurement_theta_min       15
_cell_measurement_theta_max       15
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.202          
_exptl_crystal_F_000              1928
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.500
_exptl_crystal_size_mid           0.400
_exptl_crystal_size_min           0.300
_exptl_absorpt_coefficient_mu     0.069
_shelx_estimated_absorpt_T_min    0.966
_shelx_estimated_absorpt_T_max    0.980
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6307  
_exptl_absorpt_correction_T_max   0.7456
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method        'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             90635
_diffrn_reflns_av_unetI/netI      0.0197
_diffrn_reflns_av_R_equivalents   0.0574
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.106
_diffrn_reflns_theta_max          25.248
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              4620
_reflns_number_gt                 3365
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction         'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics     'BRUKER SHELXTL'
_computing_publication_material   'BRUKER SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1172P)²+7.4672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.019(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4620
_refine_ls_number_parameters      335
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1233
_refine_ls_R_factor_gt            0.0967
_refine_ls_wR_factor_ref          0.2882
_refine_ls_wR_factor_gt           0.2609
_refine_ls_goodness_of_fit_ref    1.071
_refine_ls_restrained_S_all       1.071
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.59801(16) 0.2193(2) 0.22537(15) 0.0776(9) Uani 1 1 d . . . . .
O2 O 0.4448(3) 0.2321(4) 0.0481(2) 0.0428(13) Uani 0.5 1 d . . P A 1
O2' O 0.4406(5) 0.2753(9) 0.0857(7) 0.153(5) Uani 0.5 1 d . . P A 2
N1 N 0.58789(16) 0.2408(3) 0.10587(18) 0.0650(9) Uani 1 1 d . . . . .
H1A H 0.5636 0.2249 0.0695 0.078 Uiso 1 1 calc R U . . .
N2 N 0.61580(17) 0.2722(3) -0.03158(18) 0.0678(10) Uani 1 1 d . . . . .
C1 C 0.50338(17) 0.1491(3) 0.16854(18) 0.0523(9) Uani 1 1 d . . . . .
C2 C 0.50979(19) 0.0277(3) 0.18209(19) 0.0557(10) Uani 1 1 d . . . . .
C11 C 0.56849(18) 0.2066(3) 0.1698(2) 0.0549(9) Uani 1 1 d . . . . .
C12 C 0.64386(18) 0.3001(3) 0.0916(2) 0.0587(10) Uani 1 1 d . . . . .
C13 C 0.6843(2) 0.3407(3) 0.1423(3) 0.0749(12) Uani 1 1 d . . . . .
H13A H 0.6754 0.3312 0.1909 0.090 Uiso 1 1 calc R U . . .
C14 C 0.7397(2) 0.3974(4) 0.1207(3) 0.0900(16) Uani 1 1 d . . . . .
H14A H 0.7671 0.4252 0.1555 0.108 Uiso 1 1 calc R U . . .
C15 C 0.7536(2) 0.4120(4) 0.0503(3) 0.0860(15) Uani 1 1 d . . . . .
H15A H 0.7906 0.4492 0.0372 0.103 Uiso 1 1 calc R U . . .
C16 C 0.7129(2) 0.3717(3) -0.0026(2) 0.0669(11) Uani 1 1 d . . . . .
C17 C 0.7249(2) 0.3826(4) -0.0765(3) 0.0842(14) Uani 1 1 d . . . . .
H17A H 0.7612 0.4193 -0.0923 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6836(2) 0.3398(4) -0.1251(3) 0.0821(14) Uani 1 1 d . . . . .
H18A H 0.6915 0.3461 -0.1741 0.098 Uiso 1 1 calc R U . . .
C19 C 0.6291(2) 0.2862(3) -0.1000(2) 0.0762(13) Uani 1 1 d . . . . .
H19A H 0.6004 0.2587 -0.1337 0.091 Uiso 1 1 calc R U . . .
C20 C 0.65734(18) 0.3148(3) 0.0170(2) 0.0578(10) Uani 1 1 d . . . . .
C21 C 0.5779(2) -0.0198(3) 0.1876(2) 0.0610(10) Uani 1 1 d . . . . .
C22 C 0.6151(2) -0.0153(3) 0.2501(3) 0.0772(13) Uani 1 1 d . . . . .
H22A H 0.5993 0.0211 0.2888 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6757(3) -0.0640(4) 0.2563(4) 0.1009(19) Uani 1 1 d . . . . .
H23A H 0.7001 -0.0589 0.2987 0.121 Uiso 1 1 calc R U . . .
C24 C 0.6995(3) -0.1174(5) 0.2032(5) 0.116(2) Uani 1 1 d . . . . .
H24A H 0.7397 -0.1508 0.2087 0.139 Uiso 1 1 calc R U . . .
C25 C 0.6646(3) -0.1233(4) 0.1399(5) 0.114(2) Uani 1 1 d . . . . .
H25A H 0.6815 -0.1605 0.1023 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6029(3) -0.0734(4) 0.1311(3) 0.0949(16) Uani 1 1 d . . . . .
H26A H 0.5797 -0.0769 0.0878 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4151(2) 0.3291(3) 0.0350(2) 0.0702(11) Uani 1 1 d . . . . .
C28 C 0.4496(6) 0.4124(7) 0.0747(6) 0.210(6) Uani 1 1 d . . . . .
H28A H 0.4410 0.4725 0.0500 0.315 Uiso 1 1 calc R U . A 2
H28B H 0.4324 0.4165 0.1228 0.315 Uiso 1 1 calc R U . A 2
H28C H 0.4970 0.4008 0.0762 0.315 Uiso 1 1 calc R U . A 2
C29 C 0.4349(4) 0.3391(7) -0.0434(3) 0.139(3) Uani 1 1 d . . . . .
H29A H 0.4059 0.3851 -0.0666 0.209 Uiso 1 1 calc R U . . .
H29B H 0.4804 0.3615 -0.0465 0.209 Uiso 1 1 calc R U . . .
H29C H 0.4311 0.2770 -0.0668 0.209 Uiso 1 1 calc R U . . .
C30 C 0.3390(3) 0.3270(5) 0.0424(4) 0.132(3) Uani 1 1 d . . . . .
H30A H 0.3193 0.3664 0.0054 0.198 Uiso 1 1 calc R U . . .
H30B H 0.3234 0.2612 0.0379 0.198 Uiso 1 1 calc R U . . .
H30C H 0.3265 0.3521 0.0887 0.198 Uiso 1 1 calc R U . . .
B3 B 0.4818(2) 0.1022(4) 0.2516(2) 0.0594(11) Uani 1 1 d . . . . .
H3 H 0.5100 0.1154 0.3015 0.071 Uiso 1 1 calc R U . . .
B4 B 0.4345(2) 0.1959(4) 0.2096(3) 0.0742(14) Uani 1 1 d . . . . .
B5 B 0.4341(2) 0.1773(5) 0.1117(3) 0.0811(17) Uani 1 1 d . . . . .
B6 B 0.4856(2) 0.0720(4) 0.0998(2) 0.0659(13) Uani 1 1 d . . . . .
H6 H 0.5172 0.0660 0.0516 0.079 Uiso 1 1 calc R U . . .
B7 B 0.4439(2) -0.0119(4) 0.2336(3) 0.0678(13) Uani 1 1 d . . . . .
H7 H 0.4470 -0.0730 0.2716 0.081 Uiso 1 1 calc R U . . .
B8 B 0.3943(2) 0.0930(4) 0.2501(3) 0.0754(15) Uani 1 1 d . . . . .
H8 H 0.3645 0.1001 0.2996 0.090 Uiso 1 1 calc R U . . .
B9 B 0.3650(3) 0.1383(5) 0.1666(3) 0.0862(18) Uani 1 1 d . . . . .
H9 H 0.3161 0.1748 0.1623 0.103 Uiso 1 1 calc R U . . .
B10 B 0.3980(3) 0.0607(5) 0.0976(3) 0.0854(19) Uani 1 1 d . . . . .
H10 H 0.3709 0.0454 0.0474 0.102 Uiso 1 1 calc R U . . .
B11 B 0.4460(3) -0.0296(4) 0.1397(3) 0.0769(15) Uani 1 1 d . . . . .
H11 H 0.4504 -0.1031 0.1168 0.092 Uiso 1 1 calc R U . . .
B12 B 0.3716(3) 0.0124(5) 0.1810(3) 0.0789(16) Uani 1 1 d . . . . .
H12 H 0.3264 -0.0331 0.1851 0.095 Uiso 1 1 calc R U . . .
 
 
_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
O1 C11 1.202(4) . ?
O2 B5 1.418(8) . ?
O2 C27 1.478(8) . ?
O2' C27 1.300(9) . ?
O2' B5 1.438(11) . ?
O2' C28 1.903(15) . ?
N1 C11 1.336(5) . ?
N1 C12 1.408(5) . ?
N2 C19 1.313(5) . ?
N2 C20 1.359(5) . ?
C1 C11 1.521(5) . ?
C1 C2 1.692(5) . ?
C1 B6 1.698(6) . ?
C1 B4 1.699(6) . ?
C1 B3 1.729(5) . ?
C1 B5 1.783(6) . ?
C2 C21 1.510(6) . ?
C2 B11 1.691(6) . ?
C2 B7 1.715(6) . ?
C2 B6 1.717(5) . ?
C2 B3 1.742(6) . ?
C12 C13 1.362(6) . ?
C12 C20 1.428(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.354(7) . ?
C15 C16 1.391(6) . ?
C16 C17 1.404(6) . ?
C16 C20 1.405(5) . ?
C17 C18 1.356(7) . ?
C18 C19 1.394(6) . ?
C21 C26 1.377(7) . ?
C21 C22 1.382(6) . ?
C22 C23 1.386(7) . ?
C23 C24 1.318(9) . ?
C24 C25 1.370(10) . ?
C25 C26 1.419(8) . ?
C27 C29 1.519(7) . ?
C27 C30 1.524(7) . ?
C27 C28 1.526(9) . ?
B3 B8 1.750(7) . ?
B3 B7 1.772(7) . ?
B3 B4 1.777(7) . ?
B4 B9 1.784(8) . ?
B4 B8 1.791(8) . ?
B4 B5 1.839(8) . ?
B5 B10 1.775(9) . ?
B5 B6 1.787(9) . ?
B5 B9 1.798(7) . ?
B6 B10 1.754(7) . ?
B6 B11 1.767(7) . ?
B7 B11 1.764(7) . ?
B7 B12 1.775(7) . ?
B7 B8 1.775(8) . ?
B8 B12 1.757(8) . ?
B8 B9 1.772(8) . ?
B9 B12 1.756(9) . ?
B9 B10 1.794(10) . ?
B10 B11 1.752(9) . ?
B10 B12 1.768(7) . ?
B11 B12 1.768(9) . ?
 
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
B5 O2 C27 123.8(5) . . ?
C27 O2' B5 137.8(10) . . ?
C27 O2' C28 52.9(6) . . ?
B5 O2' C28 166.5(11) . . ?
C11 N1 C12 127.0(3) . . ?
C19 N2 C20 117.2(4) . . ?
C11 C1 C2 116.5(3) . . ?
C11 C1 B6 121.0(3) . . ?
C2 C1 B6 60.9(2) . . ?
C11 C1 B4 119.2(3) . . ?
C2 C1 B4 111.5(3) . . ?
B6 C1 B4 113.9(3) . . ?
C11 C1 B3 113.1(3) . . ?
C2 C1 B3 61.2(2) . . ?
B6 C1 B3 112.9(3) . . ?
B4 C1 B3 62.4(3) . . ?
C11 C1 B5 123.9(3) . . ?
C2 C1 B5 111.2(3) . . ?
B6 C1 B5 61.7(3) . . ?
B4 C1 B5 63.7(3) . . ?
B3 C1 B5 114.7(3) . . ?
C21 C2 B11 120.5(4) . . ?
C21 C2 C1 120.3(3) . . ?
B11 C2 C1 109.4(3) . . ?
C21 C2 B7 120.9(3) . . ?
B11 C2 B7 62.4(3) . . ?
C1 C2 B7 109.7(3) . . ?
C21 C2 B6 117.8(3) . . ?
B11 C2 B6 62.4(3) . . ?
C1 C2 B6 59.7(2) . . ?
B7 C2 B6 113.3(3) . . ?
C21 C2 B3 119.5(3) . . ?
B11 C2 B3 112.2(3) . . ?
C1 C2 B3 60.5(2) . . ?
B7 C2 B3 61.7(3) . . ?
B6 C2 B3 111.3(3) . . ?
O1 C11 N1 124.9(3) . . ?
O1 C11 C1 120.5(3) . . ?
N1 C11 C1 114.6(3) . . ?
C13 C12 N1 125.2(4) . . ?
C13 C12 C20 120.3(4) . . ?
N1 C12 C20 114.5(3) . . ?
C12 C13 C14 119.5(5) . . ?
C15 C14 C13 121.3(5) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 123.5(4) . . ?
C15 C16 C20 119.9(4) . . ?
C17 C16 C20 116.6(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 118.7(4) . . ?
N2 C19 C18 124.0(5) . . ?
N2 C20 C16 123.3(4) . . ?
N2 C20 C12 118.0(3) . . ?
C16 C20 C12 118.7(4) . . ?
C26 C21 C22 118.1(5) . . ?
C26 C21 C2 120.4(4) . . ?
C22 C21 C2 121.4(4) . . ?
C21 C22 C23 121.1(6) . . ?
C24 C23 C22 121.4(7) . . ?
C23 C24 C25 119.6(6) . . ?
C24 C25 C26 120.7(6) . . ?
C21 C26 C25 119.0(6) . . ?
O2' C27 C29 130.2(8) . . ?
O2 C27 C29 97.8(5) . . ?
O2' C27 C30 108.3(6) . . ?
O2 C27 C30 111.6(5) . . ?
C29 C27 C30 110.4(5) . . ?
O2' C27 C28 84.2(8) . . ?
O2 C27 C28 114.6(6) . . ?
C29 C27 C28 106.2(6) . . ?
C30 C27 C28 114.8(6) . . ?
C27 C28 O2' 42.8(4) . . ?
C1 B3 C2 58.3(2) . . ?
C1 B3 B8 105.2(3) . . ?
C2 B3 B8 105.4(3) . . ?
C1 B3 B7 105.5(3) . . ?
C2 B3 B7 58.4(2) . . ?
B8 B3 B7 60.5(3) . . ?
C1 B3 B4 58.0(3) . . ?
C2 B3 B4 105.6(3) . . ?
B8 B3 B4 61.0(3) . . ?
B7 B3 B4 109.3(3) . . ?
C1 B4 B3 59.6(2) . . ?
C1 B4 B9 105.0(4) . . ?
B3 B4 B9 106.8(4) . . ?
C1 B4 B8 104.6(4) . . ?
B3 B4 B8 58.7(3) . . ?
B9 B4 B8 59.4(3) . . ?
C1 B4 B5 60.4(3) . . ?
B3 B4 B5 109.7(4) . . ?
B9 B4 B5 59.5(3) . . ?
B8 B4 B5 107.8(4) . . ?
O2 B5 B10 114.7(5) . . ?
O2' B5 B10 146.3(6) . . ?
O2 B5 C1 119.6(4) . . ?
O2' B5 C1 109.5(5) . . ?
B10 B5 C1 101.9(4) . . ?
O2 B5 B6 104.0(5) . . ?
O2' B5 B6 131.7(7) . . ?
B10 B5 B6 59.0(3) . . ?
C1 B5 B6 56.8(2) . . ?
O2 B5 B9 138.4(5) . . ?
O2' B5 B9 122.6(7) . . ?
B10 B5 B9 60.3(3) . . ?
C1 B5 B9 101.1(3) . . ?
B6 B5 B9 105.7(4) . . ?
O2 B5 B4 138.7(5) . . ?
O2' B5 B4 101.7(8) . . ?
B10 B5 B4 105.8(3) . . ?
C1 B5 B4 55.9(2) . . ?
B6 B5 B4 103.5(3) . . ?
B9 B5 B4 58.7(3) . . ?
C1 B6 C2 59.4(2) . . ?
C1 B6 B10 106.3(4) . . ?
C2 B6 B10 105.7(3) . . ?
C1 B6 B11 105.7(3) . . ?
C2 B6 B11 58.1(2) . . ?
B10 B6 B11 59.7(3) . . ?
C1 B6 B5 61.5(3) . . ?
C2 B6 B5 109.8(3) . . ?
B10 B6 B5 60.2(3) . . ?
B11 B6 B5 109.3(4) . . ?
C2 B7 B11 58.1(2) . . ?
C2 B7 B3 59.9(2) . . ?
B11 B7 B3 107.4(3) . . ?
C2 B7 B12 104.8(3) . . ?
B11 B7 B12 59.9(3) . . ?
B3 B7 B12 106.5(4) . . ?
C2 B7 B8 105.4(3) . . ?
B11 B7 B8 107.2(4) . . ?
B3 B7 B8 59.1(3) . . ?
B12 B7 B8 59.3(3) . . ?
B3 B8 B12 108.3(4) . . ?
B3 B8 B9 108.5(3) . . ?
B12 B8 B9 59.7(3) . . ?
B3 B8 B7 60.4(3) . . ?
B12 B8 B7 60.3(3) . . ?
B9 B8 B7 108.5(4) . . ?
B3 B8 B4 60.2(3) . . ?
B12 B8 B4 107.8(4) . . ?
B9 B8 B4 60.1(3) . . ?
B7 B8 B4 108.6(3) . . ?
B12 B9 B8 59.7(3) . . ?
B12 B9 B4 108.1(4) . . ?
B8 B9 B4 60.5(3) . . ?
B12 B9 B10 59.7(4) . . ?
B8 B9 B10 107.3(4) . . ?
B4 B9 B10 107.4(4) . . ?
B12 B9 B5 108.8(5) . . ?
B8 B9 B5 110.5(3) . . ?
B4 B9 B5 61.8(3) . . ?
B10 B9 B5 59.2(3) . . ?
B11 B10 B6 60.5(3) . . ?
B11 B10 B12 60.3(3) . . ?
B6 B10 B12 108.0(3) . . ?
B11 B10 B5 110.6(3) . . ?
B6 B10 B5 60.8(3) . . ?
B12 B10 B5 109.3(4) . . ?
B11 B10 B9 107.5(4) . . ?
B6 B10 B9 107.2(4) . . ?
B12 B10 B9 59.1(3) . . ?
B5 B10 B9 60.5(4) . . ?
C2 B11 B10 106.9(4) . . ?
C2 B11 B7 59.5(2) . . ?
B10 B11 B7 109.4(4) . . ?
C2 B11 B6 59.5(2) . . ?
B10 B11 B6 59.8(3) . . ?
B7 B11 B6 108.5(3) . . ?
C2 B11 B12 106.1(4) . . ?
B10 B11 B12 60.3(3) . . ?
B7 B11 B12 60.3(3) . . ?
B6 B11 B12 107.5(4) . . ?
B9 B12 B8 60.6(3) . . ?
B9 B12 B10 61.2(4) . . ?
B8 B12 B10 109.2(4) . . ?
B9 B12 B11 108.5(4) . . ?
B8 B12 B11 107.9(3) . . ?
B10 B12 B11 59.4(3) . . ?
B9 B12 B7 109.2(4) . . ?
B8 B12 B7 60.3(3) . . ?
B10 B12 B7 108.2(3) . . ?
B11 B12 B7 59.7(3) . . ?
 
_refine_diff_density_max    0.795
_refine_diff_density_min   -0.499
_refine_diff_density_rms    0.064

_shelxl_version_number 2014/6



