 
data_A19026O_061
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C10 H19 B10 N O' 
_chemical_formula_weight          277.36

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            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
_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, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    9.4145(6)
_cell_length_b                    16.7722(10)
_cell_length_c                    20.1088(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3175.2(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used      9997
_cell_measurement_theta_min        3.16
_cell_measurement_theta_max       28.27
 
_exptl_crystal_description        'rod'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.160          
_exptl_crystal_F_000              1152
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.368
_exptl_crystal_size_mid           0.123
_exptl_crystal_size_min           0.115
_exptl_absorpt_coefficient_mu     0.062
_shelx_estimated_absorpt_T_min    0.978
_shelx_estimated_absorpt_T_max    0.993
_exptl_absorpt_correction_type    MULTI-SCAN
_exptl_absorpt_correction_T_min   0.6875
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Photon 100 CMOS detector'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             51187
_diffrn_reflns_av_unetI/netI      0.0500
_diffrn_reflns_av_R_equivalents   0.0917
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          3.163
_diffrn_reflns_theta_max          28.297
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              3946
_reflns_number_gt                 2648
_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 APEXIII' 
_computing_cell_refinement        'Bruker APEXIII' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ORTEP
_computing_publication_material   CIFTAB
_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)+(0.0661P)²+1.0465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3946
_refine_ls_number_parameters      233
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0979
_refine_ls_R_factor_gt            0.0540
_refine_ls_wR_factor_ref          0.1445
_refine_ls_wR_factor_gt           0.1225
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_restrained_S_all       1.066
_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
C1 C 0.74200(17) 0.56878(9) 0.82109(8) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.85626(19) 0.52403(10) 0.79852(9) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.884879 0.527474 0.753306 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9286(2) 0.47432(11) 0.84191(11) 0.0423(5) Uani 1 1 d . . . . .
H3 H 1.006455 0.443533 0.826282 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8880(2) 0.46933(12) 0.90780(11) 0.0469(6) Uani 1 1 d . . . . .
H4 H 0.939412 0.436255 0.937668 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7723(2) 0.51258(12) 0.93024(10) 0.0428(5) Uani 1 1 d . . . . .
H5 H 0.743346 0.508453 0.975363 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6988(2) 0.56187(11) 0.88702(9) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.618747 0.591012 0.902404 0.038 Uiso 1 1 calc R U . . .
C7 C 0.66481(16) 0.62743(9) 0.77783(8) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.54295(12) 0.64862(8) 0.79144(6) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.73652(15) 0.65746(9) 0.72519(7) 0.0249(3) Uani 1 1 d . . . . .
H1N H 0.822(2) 0.6434(11) 0.7206(9) 0.030 Uiso 1 1 d . U . . .
C8 C 0.52492(17) 0.76350(10) 0.68316(8) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.448(2) 0.7448(12) 0.7145(9) 0.035 Uiso 1 1 d . U . . .
C9 C 0.46443(16) 0.78841(10) 0.60890(7) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.30581(17) 0.78106(11) 0.59687(8) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.282496 0.725661 0.585870 0.046 Uiso 1 1 calc R U . . .
H10D H 0.278226 0.815814 0.559883 0.046 Uiso 1 1 calc R U . . .
H10C H 0.254292 0.796955 0.637087 0.046 Uiso 1 1 calc R U . . .
B1 B 0.5577(2) 0.70098(12) 0.61711(9) 0.0239(4) Uani 1 1 d . . . . .
H1B H 0.500(2) 0.6475(12) 0.6142(9) 0.036 Uiso 1 1 d . U . . .
B2 B 0.68866(19) 0.72056(11) 0.67929(9) 0.0228(4) Uani 1 1 d . . . . .
B3 B 0.6645(2) 0.82157(12) 0.70618(10) 0.0276(4) Uani 1 1 d . . . . .
H3B H 0.676(2) 0.8354(12) 0.7584(10) 0.041 Uiso 1 1 d . U . . .
B4 B 0.7329(2) 0.72299(12) 0.59307(9) 0.0262(4) Uani 1 1 d . . . . .
H4B H 0.798(2) 0.6753(12) 0.5714(9) 0.039 Uiso 1 1 d . U . . .
B5 B 0.5868(2) 0.76502(12) 0.54889(9) 0.0279(4) Uani 1 1 d . . . . .
H5B H 0.547(2) 0.7453(12) 0.5005(10) 0.042 Uiso 1 1 d . U . . .
B6 B 0.5188(2) 0.86306(12) 0.66253(9) 0.0269(4) Uani 1 1 d . . . . .
H6B H 0.434(2) 0.8990(12) 0.6828(10) 0.040 Uiso 1 1 d . U . . .
B7 B 0.7996(2) 0.79807(12) 0.64809(10) 0.0287(4) Uani 1 1 d . . . . .
H7B H 0.912(2) 0.7994(12) 0.6616(10) 0.043 Uiso 1 1 d . U . . .
B8 B 0.5625(2) 0.86464(12) 0.57661(10) 0.0295(4) Uani 1 1 d . . . . .
H8B H 0.508(2) 0.9061(12) 0.5442(10) 0.044 Uiso 1 1 d . U . . .
B9 B 0.6936(2) 0.88589(13) 0.63755(11) 0.0324(5) Uani 1 1 d . . . . .
H9B H 0.735(2) 0.9466(13) 0.6457(10) 0.049 Uiso 1 1 d . U . . .
B10 B 0.7369(2) 0.82481(13) 0.56791(10) 0.0313(5) Uani 1 1 d . . . . .
H10B H 0.811(2) 0.8454(12) 0.5282(10) 0.047 Uiso 1 1 d . 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
C1 C2 1.388(2) . ?
C1 C6 1.392(2) . ?
C1 C7 1.501(2) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.2318(19) . ?
C7 N1 1.353(2) . ?
N1 B2 1.475(2) . ?
N1 H1N 0.84(2) . ?
C8 C9 1.652(2) . ?
C8 B3 1.700(3) . ?
C8 B2 1.703(2) . ?
C8 B1 1.720(2) . ?
C8 B6 1.721(3) . ?
C8 H8 1.01(2) . ?
C9 C10 1.518(2) . ?
C9 B8 1.706(3) . ?
C9 B5 1.714(2) . ?
C9 B1 1.717(2) . ?
C9 B6 1.730(2) . ?
C10 H10A 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10C 0.9800 . ?
B1 B4 1.759(3) . ?
B1 B5 1.764(3) . ?
B1 B2 1.787(3) . ?
B1 H1B 1.05(2) . ?
B2 B7 1.782(3) . ?
B2 B4 1.784(3) . ?
B2 B3 1.793(3) . ?
B3 B6 1.771(3) . ?
B3 B7 1.771(3) . ?
B3 B9 1.773(3) . ?
B3 H3B 1.08(2) . ?
B4 B10 1.782(3) . ?
B4 B5 1.783(3) . ?
B4 B7 1.790(3) . ?
B4 H4B 1.10(2) . ?
B5 B10 1.775(3) . ?
B5 B8 1.776(3) . ?
B5 H5B 1.09(2) . ?
B6 B9 1.763(3) . ?
B6 B8 1.776(3) . ?
B6 H6B 1.08(2) . ?
B7 B10 1.775(3) . ?
B7 B9 1.792(3) . ?
B7 H7B 1.10(2) . ?
B8 B9 1.775(3) . ?
B8 B10 1.781(3) . ?
B8 H8B 1.08(2) . ?
B9 B10 1.782(3) . ?
B9 H9B 1.10(2) . ?
B10 H10B 1.12(2) . ?
 
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
C2 C1 C6 119.54(16) . . ?
C2 C1 C7 122.70(15) . . ?
C6 C1 C7 117.72(15) . . ?
C3 C2 C1 120.03(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.29(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.90(18) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.10(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.10(18) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 N1 122.09(15) . . ?
O1 C7 C1 120.75(15) . . ?
N1 C7 C1 117.12(14) . . ?
C7 N1 B2 127.19(14) . . ?
C7 N1 H1N 117.2(13) . . ?
B2 N1 H1N 115.1(13) . . ?
C9 C8 B3 111.57(13) . . ?
C9 C8 B2 112.19(12) . . ?
B3 C8 B2 63.58(11) . . ?
C9 C8 B1 61.17(10) . . ?
B3 C8 B1 114.90(13) . . ?
B2 C8 B1 62.92(10) . . ?
C9 C8 B6 61.67(10) . . ?
B3 C8 B6 62.33(11) . . ?
B2 C8 B6 115.42(13) . . ?
B1 C8 B6 114.28(13) . . ?
C9 C8 H8 113.2(11) . . ?
B3 C8 H8 124.3(11) . . ?
B2 C8 H8 123.1(11) . . ?
B1 C8 H8 114.9(11) . . ?
B6 C8 H8 115.3(11) . . ?
C10 C9 C8 117.56(13) . . ?
C10 C9 B8 122.21(14) . . ?
C8 C9 B8 110.30(13) . . ?
C10 C9 B5 122.03(13) . . ?
C8 C9 B5 110.31(12) . . ?
B8 C9 B5 62.59(11) . . ?
C10 C9 B1 116.67(14) . . ?
C8 C9 B1 61.37(10) . . ?
B8 C9 B1 113.58(13) . . ?
B5 C9 B1 61.87(11) . . ?
C10 C9 B6 116.71(14) . . ?
C8 C9 B6 61.14(10) . . ?
B8 C9 B6 62.26(11) . . ?
B5 C9 B6 113.94(13) . . ?
B1 C9 B6 114.00(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10D 109.5 . . ?
H10A C10 H10D 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10D C10 H10C 109.5 . . ?
C9 B1 C8 57.46(9) . . ?
C9 B1 B4 105.90(13) . . ?
C8 B1 B4 104.62(13) . . ?
C9 B1 B5 58.97(10) . . ?
C8 B1 B5 104.91(14) . . ?
B4 B1 B5 60.84(11) . . ?
C9 B1 B2 105.26(13) . . ?
C8 B1 B2 58.08(10) . . ?
B4 B1 B2 60.40(10) . . ?
B5 B1 B2 108.98(14) . . ?
C9 B1 H1B 117.5(11) . . ?
C8 B1 H1B 118.1(10) . . ?
B4 B1 H1B 130.4(10) . . ?
B5 B1 H1B 123.9(10) . . ?
B2 B1 H1B 123.5(10) . . ?
N1 B2 C8 123.46(14) . . ?
N1 B2 B7 124.39(14) . . ?
C8 B2 B7 103.79(13) . . ?
N1 B2 B4 123.59(14) . . ?
C8 B2 B4 104.25(12) . . ?
B7 B2 B4 60.27(11) . . ?
N1 B2 B1 121.13(14) . . ?
C8 B2 B1 59.00(10) . . ?
B7 B2 B1 107.00(13) . . ?
B4 B2 B1 59.01(10) . . ?
N1 B2 B3 121.89(14) . . ?
C8 B2 B3 58.12(10) . . ?
B7 B2 B3 59.41(11) . . ?
B4 B2 B3 107.53(13) . . ?
B1 B2 B3 107.29(13) . . ?
C8 B3 B6 59.43(10) . . ?
C8 B3 B7 104.37(13) . . ?
B6 B3 B7 108.47(14) . . ?
C8 B3 B9 104.84(13) . . ?
B6 B3 B9 59.66(11) . . ?
B7 B3 B9 60.74(12) . . ?
C8 B3 B2 58.30(10) . . ?
B6 B3 B2 108.67(13) . . ?
B7 B3 B2 59.98(11) . . ?
B9 B3 B2 108.70(14) . . ?
C8 B3 H3B 117.7(11) . . ?
B6 B3 H3B 118.3(11) . . ?
B7 B3 H3B 128.1(11) . . ?
B9 B3 H3B 127.6(11) . . ?
B2 B3 H3B 118.9(10) . . ?
B1 B4 B10 107.39(13) . . ?
B1 B4 B5 59.72(10) . . ?
B10 B4 B5 59.71(11) . . ?
B1 B4 B2 60.58(10) . . ?
B10 B4 B2 107.63(14) . . ?
B5 B4 B2 108.24(13) . . ?
B1 B4 B7 107.88(13) . . ?
B10 B4 B7 59.60(11) . . ?
B5 B4 B7 107.50(14) . . ?
B2 B4 B7 59.82(10) . . ?
B1 B4 H4B 118.7(10) . . ?
B10 B4 H4B 125.0(10) . . ?
B5 B4 H4B 121.4(10) . . ?
B2 B4 H4B 120.0(10) . . ?
B7 B4 H4B 124.2(10) . . ?
C9 B5 B1 59.16(10) . . ?
C9 B5 B10 104.72(13) . . ?
B1 B5 B10 107.47(13) . . ?
C9 B5 B8 58.49(10) . . ?
B1 B5 B8 107.99(13) . . ?
B10 B5 B8 60.19(12) . . ?
C9 B5 B4 104.97(12) . . ?
B1 B5 B4 59.44(10) . . ?
B10 B5 B4 60.09(11) . . ?
B8 B5 B4 108.33(14) . . ?
C9 B5 H5B 117.7(11) . . ?
B1 B5 H5B 117.0(11) . . ?
B10 B5 H5B 129.5(11) . . ?
B8 B5 H5B 121.3(11) . . ?
B4 B5 H5B 126.0(11) . . ?
C8 B6 C9 57.19(9) . . ?
C8 B6 B9 104.38(14) . . ?
C9 B6 B9 104.83(14) . . ?
C8 B6 B3 58.24(10) . . ?
C9 B6 B3 104.71(13) . . ?
B9 B6 B3 60.24(12) . . ?
C8 B6 B8 103.96(13) . . ?
C9 B6 B8 58.20(10) . . ?
B9 B6 B8 60.21(12) . . ?
B3 B6 B8 107.98(14) . . ?
C8 B6 H6B 118.4(11) . . ?
C9 B6 H6B 115.0(11) . . ?
B9 B6 H6B 132.5(11) . . ?
B3 B6 H6B 127.1(10) . . ?
B8 B6 H6B 122.0(10) . . ?
B3 B7 B10 107.68(14) . . ?
B3 B7 B2 60.60(11) . . ?
B10 B7 B2 108.00(13) . . ?
B3 B7 B4 108.19(13) . . ?
B10 B7 B4 59.97(11) . . ?
B2 B7 B4 59.92(10) . . ?
B3 B7 B9 59.67(11) . . ?
B10 B7 B9 59.96(12) . . ?
B2 B7 B9 108.35(13) . . ?
B4 B7 B9 108.04(14) . . ?
B3 B7 H7B 121.8(10) . . ?
B10 B7 H7B 122.9(10) . . ?
B2 B7 H7B 119.7(11) . . ?
B4 B7 H7B 120.5(10) . . ?
B9 B7 H7B 123.5(11) . . ?
C9 B8 B9 105.32(13) . . ?
C9 B8 B5 58.92(11) . . ?
B9 B8 B5 108.44(14) . . ?
C9 B8 B6 59.54(10) . . ?
B9 B8 B6 59.51(12) . . ?
B5 B8 B6 108.72(14) . . ?
C9 B8 B10 104.79(14) . . ?
B9 B8 B10 60.16(12) . . ?
B5 B8 B10 59.86(12) . . ?
B6 B8 B10 107.67(14) . . ?
C9 B8 H8B 117.1(11) . . ?
B9 B8 H8B 128.0(11) . . ?
B5 B8 H8B 118.4(11) . . ?
B6 B8 H8B 119.1(11) . . ?
B10 B8 H8B 128.1(11) . . ?
B6 B9 B3 60.11(11) . . ?
B6 B9 B8 60.28(11) . . ?
B3 B9 B8 107.93(14) . . ?
B6 B9 B10 108.21(14) . . ?
B3 B9 B10 107.29(14) . . ?
B8 B9 B10 60.07(12) . . ?
B6 B9 B7 107.92(14) . . ?
B3 B9 B7 59.59(11) . . ?
B8 B9 B7 107.69(14) . . ?
B10 B9 B7 59.55(12) . . ?
B6 B9 H9B 119.3(11) . . ?
B3 B9 H9B 120.1(10) . . ?
B8 B9 H9B 122.3(11) . . ?
B10 B9 H9B 124.5(11) . . ?
B7 B9 H9B 122.9(11) . . ?
B5 B10 B7 108.55(14) . . ?
B5 B10 B8 59.95(11) . . ?
B7 B10 B8 108.20(14) . . ?
B5 B10 B4 60.19(11) . . ?
B7 B10 B4 60.44(11) . . ?
B8 B10 B4 108.21(13) . . ?
B5 B10 B9 108.19(14) . . ?
B7 B10 B9 60.50(12) . . ?
B8 B10 B9 59.77(12) . . ?
B4 B10 B9 108.85(14) . . ?
B5 B10 H10B 121.3(11) . . ?
B7 B10 H10B 121.3(11) . . ?
B8 B10 H10B 122.1(11) . . ?
B4 B10 H10B 120.9(11) . . ?
B9 B10 H10B 121.8(11) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(3) . . . . ?
C7 C1 C2 C3 176.16(16) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
C7 C1 C6 C5 -175.73(16) . . . . ?
C2 C1 C7 O1 158.80(16) . . . . ?
C6 C1 C7 O1 -23.5(2) . . . . ?
C2 C1 C7 N1 -23.4(2) . . . . ?
C6 C1 C7 N1 154.36(15) . . . . ?
O1 C7 N1 B2 3.6(3) . . . . ?
C1 C7 N1 B2 -174.23(15) . . . . ?
B3 C8 C9 C10 -145.62(15) . . . . ?
B2 C8 C9 C10 145.21(15) . . . . ?
B1 C8 C9 C10 106.98(16) . . . . ?
B6 C8 C9 C10 -106.93(16) . . . . ?
B3 C8 C9 B8 0.91(18) . . . . ?
B2 C8 C9 B8 -68.27(16) . . . . ?
B1 C8 C9 B8 -106.50(14) . . . . ?
B6 C8 C9 B8 39.59(13) . . . . ?
B3 C8 C9 B5 68.18(17) . . . . ?
B2 C8 C9 B5 -1.00(18) . . . . ?
B1 C8 C9 B5 -39.23(13) . . . . ?
B6 C8 C9 B5 106.86(14) . . . . ?
B3 C8 C9 B1 107.40(14) . . . . ?
B2 C8 C9 B1 38.23(13) . . . . ?
B6 C8 C9 B1 146.09(13) . . . . ?
B3 C8 C9 B6 -38.69(13) . . . . ?
B2 C8 C9 B6 -107.86(15) . . . . ?
B1 C8 C9 B6 -146.09(13) . . . . ?
C10 C9 B1 C8 -108.40(15) . . . . ?
B8 C9 B1 C8 101.13(14) . . . . ?
B5 C9 B1 C8 137.74(14) . . . . ?
B6 C9 B1 C8 32.33(13) . . . . ?
C10 C9 B1 B4 154.16(13) . . . . ?
C8 C9 B1 B4 -97.44(13) . . . . ?
B8 C9 B1 B4 3.69(17) . . . . ?
B5 C9 B1 B4 40.30(12) . . . . ?
B6 C9 B1 B4 -65.11(16) . . . . ?
C10 C9 B1 B5 113.86(15) . . . . ?
C8 C9 B1 B5 -137.74(14) . . . . ?
B8 C9 B1 B5 -36.61(13) . . . . ?
B6 C9 B1 B5 -105.40(15) . . . . ?
C10 C9 B1 B2 -142.88(13) . . . . ?
C8 C9 B1 B2 -34.48(11) . . . . ?
B8 C9 B1 B2 66.65(16) . . . . ?
B5 C9 B1 B2 103.26(14) . . . . ?
B6 C9 B1 B2 -2.15(17) . . . . ?
B3 C8 B1 C9 -101.96(15) . . . . ?
B2 C8 B1 C9 -139.95(13) . . . . ?
B6 C8 B1 C9 -32.59(13) . . . . ?
C9 C8 B1 B4 99.76(13) . . . . ?
B3 C8 B1 B4 -2.21(18) . . . . ?
B2 C8 B1 B4 -40.19(12) . . . . ?
B6 C8 B1 B4 67.16(16) . . . . ?
C9 C8 B1 B5 36.61(12) . . . . ?
B3 C8 B1 B5 -65.35(16) . . . . ?
B2 C8 B1 B5 -103.34(14) . . . . ?
B6 C8 B1 B5 4.02(17) . . . . ?
C9 C8 B1 B2 139.95(13) . . . . ?
B3 C8 B1 B2 37.98(13) . . . . ?
B6 C8 B1 B2 107.35(15) . . . . ?
C7 N1 B2 C8 -3.7(3) . . . . ?
C7 N1 B2 B7 139.30(17) . . . . ?
C7 N1 B2 B4 -146.17(16) . . . . ?
C7 N1 B2 B1 -74.9(2) . . . . ?
C7 N1 B2 B3 66.8(2) . . . . ?
C9 C8 B2 N1 -146.52(15) . . . . ?
B3 C8 B2 N1 109.55(18) . . . . ?
B1 C8 B2 N1 -109.01(18) . . . . ?
B6 C8 B2 N1 145.43(15) . . . . ?
C9 C8 B2 B7 64.25(16) . . . . ?
B3 C8 B2 B7 -39.68(13) . . . . ?
B1 C8 B2 B7 101.76(13) . . . . ?
B6 C8 B2 B7 -3.81(17) . . . . ?
C9 C8 B2 B4 1.93(17) . . . . ?
B3 C8 B2 B4 -102.00(14) . . . . ?
B1 C8 B2 B4 39.44(12) . . . . ?
B6 C8 B2 B4 -66.13(16) . . . . ?
C9 C8 B2 B1 -37.51(13) . . . . ?
B3 C8 B2 B1 -141.44(14) . . . . ?
B6 C8 B2 B1 -105.56(14) . . . . ?
C9 C8 B2 B3 103.93(15) . . . . ?
B1 C8 B2 B3 141.44(14) . . . . ?
B6 C8 B2 B3 35.88(13) . . . . ?
C9 B1 B2 N1 147.08(14) . . . . ?
C8 B1 B2 N1 112.87(17) . . . . ?
B4 B1 B2 N1 -113.04(17) . . . . ?
B5 B1 B2 N1 -151.03(15) . . . . ?
C9 B1 B2 C8 34.21(11) . . . . ?
B4 B1 B2 C8 134.10(14) . . . . ?
B5 B1 B2 C8 96.10(14) . . . . ?
C9 B1 B2 B7 -61.93(15) . . . . ?
C8 B1 B2 B7 -96.14(14) . . . . ?
B4 B1 B2 B7 37.95(13) . . . . ?
B5 B1 B2 B7 -0.04(18) . . . . ?
C9 B1 B2 B4 -99.88(14) . . . . ?
C8 B1 B2 B4 -134.10(14) . . . . ?
B5 B1 B2 B4 -38.00(13) . . . . ?
C9 B1 B2 B3 0.55(16) . . . . ?
C8 B1 B2 B3 -33.67(12) . . . . ?
B4 B1 B2 B3 100.43(14) . . . . ?
B5 B1 B2 B3 62.43(16) . . . . ?
C9 C8 B3 B6 38.41(13) . . . . ?
B2 C8 B3 B6 143.30(13) . . . . ?
B1 C8 B3 B6 105.57(15) . . . . ?
C9 C8 B3 B7 -64.81(16) . . . . ?
B2 C8 B3 B7 40.08(12) . . . . ?
B1 C8 B3 B7 2.36(18) . . . . ?
B6 C8 B3 B7 -103.21(14) . . . . ?
C9 C8 B3 B9 -1.82(17) . . . . ?
B2 C8 B3 B9 103.07(14) . . . . ?
B1 C8 B3 B9 65.34(17) . . . . ?
B6 C8 B3 B9 -40.22(13) . . . . ?
C9 C8 B3 B2 -104.89(13) . . . . ?
B1 C8 B3 B2 -37.73(13) . . . . ?
B6 C8 B3 B2 -143.30(13) . . . . ?
N1 B2 B3 C8 -112.19(17) . . . . ?
B7 B2 B3 C8 133.92(14) . . . . ?
B4 B2 B3 C8 96.18(13) . . . . ?
B1 B2 B3 C8 34.03(12) . . . . ?
N1 B2 B3 B6 -145.10(15) . . . . ?
C8 B2 B3 B6 -32.90(12) . . . . ?
B7 B2 B3 B6 101.01(15) . . . . ?
B4 B2 B3 B6 63.28(17) . . . . ?
B1 B2 B3 B6 1.13(17) . . . . ?
N1 B2 B3 B7 113.89(17) . . . . ?
C8 B2 B3 B7 -133.92(14) . . . . ?
B4 B2 B3 B7 -37.74(12) . . . . ?
B1 B2 B3 B7 -99.89(14) . . . . ?
N1 B2 B3 B9 151.56(15) . . . . ?
C8 B2 B3 B9 -96.25(14) . . . . ?
B7 B2 B3 B9 37.67(13) . . . . ?
B4 B2 B3 B9 -0.07(17) . . . . ?
B1 B2 B3 B9 -62.22(16) . . . . ?
C9 B1 B4 B10 -2.03(17) . . . . ?
C8 B1 B4 B10 -61.78(16) . . . . ?
B5 B1 B4 B10 37.37(13) . . . . ?
B2 B1 B4 B10 -100.82(14) . . . . ?
C9 B1 B4 B5 -39.39(12) . . . . ?
C8 B1 B4 B5 -99.14(14) . . . . ?
B2 B1 B4 B5 -138.19(14) . . . . ?
C9 B1 B4 B2 98.79(13) . . . . ?
C8 B1 B4 B2 39.04(12) . . . . ?
B5 B1 B4 B2 138.19(14) . . . . ?
C9 B1 B4 B7 60.83(16) . . . . ?
C8 B1 B4 B7 1.08(17) . . . . ?
B5 B1 B4 B7 100.22(15) . . . . ?
B2 B1 B4 B7 -37.97(12) . . . . ?
N1 B2 B4 B1 108.96(18) . . . . ?
C8 B2 B4 B1 -39.43(12) . . . . ?
B7 B2 B4 B1 -137.36(14) . . . . ?
B3 B2 B4 B1 -100.01(14) . . . . ?
N1 B2 B4 B10 -150.62(15) . . . . ?
C8 B2 B4 B10 60.99(16) . . . . ?
B7 B2 B4 B10 -36.95(13) . . . . ?
B1 B2 B4 B10 100.42(14) . . . . ?
B3 B2 B4 B10 0.41(17) . . . . ?
N1 B2 B4 B5 146.28(16) . . . . ?
C8 B2 B4 B5 -2.12(17) . . . . ?
B7 B2 B4 B5 -100.05(15) . . . . ?
B1 B2 B4 B5 37.32(13) . . . . ?
B3 B2 B4 B5 -62.69(17) . . . . ?
N1 B2 B4 B7 -113.67(18) . . . . ?
C8 B2 B4 B7 97.93(14) . . . . ?
B1 B2 B4 B7 137.36(14) . . . . ?
B3 B2 B4 B7 37.35(12) . . . . ?
C10 C9 B5 B1 -105.43(17) . . . . ?
C8 C9 B5 B1 39.01(13) . . . . ?
B8 C9 B5 B1 142.00(14) . . . . ?
B6 C9 B5 B1 105.51(14) . . . . ?
C10 C9 B5 B10 152.76(15) . . . . ?
C8 C9 B5 B10 -62.80(16) . . . . ?
B8 C9 B5 B10 40.19(13) . . . . ?
B1 C9 B5 B10 -101.81(14) . . . . ?
B6 C9 B5 B10 3.70(18) . . . . ?
C10 C9 B5 B8 112.57(17) . . . . ?
C8 C9 B5 B8 -103.00(14) . . . . ?
B1 C9 B5 B8 -142.00(14) . . . . ?
B6 C9 B5 B8 -36.50(14) . . . . ?
C10 C9 B5 B4 -144.84(15) . . . . ?
C8 C9 B5 B4 -0.41(18) . . . . ?
B8 C9 B5 B4 102.59(15) . . . . ?
B1 C9 B5 B4 -39.41(12) . . . . ?
B6 C9 B5 B4 66.09(17) . . . . ?
C8 B1 B5 C9 -35.92(11) . . . . ?
B4 B1 B5 C9 -134.58(14) . . . . ?
B2 B1 B5 C9 -96.77(14) . . . . ?
C9 B1 B5 B10 97.02(14) . . . . ?
C8 B1 B5 B10 61.10(16) . . . . ?
B4 B1 B5 B10 -37.55(13) . . . . ?
B2 B1 B5 B10 0.25(18) . . . . ?
C9 B1 B5 B8 33.49(12) . . . . ?
C8 B1 B5 B8 -2.43(17) . . . . ?
B4 B1 B5 B8 -101.09(15) . . . . ?
B2 B1 B5 B8 -63.28(17) . . . . ?
C9 B1 B5 B4 134.58(14) . . . . ?
C8 B1 B5 B4 98.66(13) . . . . ?
B2 B1 B5 B4 37.81(13) . . . . ?
B1 B4 B5 C9 39.27(12) . . . . ?
B10 B4 B5 C9 -98.60(15) . . . . ?
B2 B4 B5 C9 1.58(18) . . . . ?
B7 B4 B5 C9 -61.60(16) . . . . ?
B10 B4 B5 B1 -137.88(14) . . . . ?
B2 B4 B5 B1 -37.70(13) . . . . ?
B7 B4 B5 B1 -100.88(14) . . . . ?
B1 B4 B5 B10 137.88(14) . . . . ?
B2 B4 B5 B10 100.18(15) . . . . ?
B7 B4 B5 B10 37.00(13) . . . . ?
B1 B4 B5 B8 100.50(14) . . . . ?
B10 B4 B5 B8 -37.38(13) . . . . ?
B2 B4 B5 B8 62.80(17) . . . . ?
B7 B4 B5 B8 -0.38(17) . . . . ?
B3 C8 B6 C9 138.98(14) . . . . ?
B2 C8 B6 C9 102.64(14) . . . . ?
B1 C8 B6 C9 32.42(12) . . . . ?
C9 C8 B6 B9 -98.57(14) . . . . ?
B3 C8 B6 B9 40.41(13) . . . . ?
B2 C8 B6 B9 4.07(18) . . . . ?
B1 C8 B6 B9 -66.15(16) . . . . ?
C9 C8 B6 B3 -138.98(14) . . . . ?
B2 C8 B6 B3 -36.34(13) . . . . ?
B1 C8 B6 B3 -106.56(15) . . . . ?
C9 C8 B6 B8 -36.26(12) . . . . ?
B3 C8 B6 B8 102.72(15) . . . . ?
B2 C8 B6 B8 66.37(16) . . . . ?
B1 C8 B6 B8 -3.84(18) . . . . ?
C10 C9 B6 C8 108.31(15) . . . . ?
B8 C9 B6 C8 -137.52(14) . . . . ?
B5 C9 B6 C8 -100.89(14) . . . . ?
B1 C9 B6 C8 -32.41(12) . . . . ?
C10 C9 B6 B9 -153.93(14) . . . . ?
C8 C9 B6 B9 97.76(14) . . . . ?
B8 C9 B6 B9 -39.75(13) . . . . ?
B5 C9 B6 B9 -3.13(18) . . . . ?
B1 C9 B6 B9 65.35(16) . . . . ?
C10 C9 B6 B3 143.55(14) . . . . ?
C8 C9 B6 B3 35.24(12) . . . . ?
B8 C9 B6 B3 -102.28(15) . . . . ?
B5 C9 B6 B3 -65.65(16) . . . . ?
B1 C9 B6 B3 2.83(18) . . . . ?
C10 C9 B6 B8 -114.18(16) . . . . ?
C8 C9 B6 B8 137.52(14) . . . . ?
B5 C9 B6 B8 36.63(14) . . . . ?
B1 C9 B6 B8 105.10(14) . . . . ?
B7 B3 B6 C8 96.12(14) . . . . ?
B9 B3 B6 C8 133.67(14) . . . . ?
B2 B3 B6 C8 32.46(12) . . . . ?
C8 B3 B6 C9 -34.78(12) . . . . ?
B7 B3 B6 C9 61.34(16) . . . . ?
B9 B3 B6 C9 98.90(14) . . . . ?
B2 B3 B6 C9 -2.31(17) . . . . ?
C8 B3 B6 B9 -133.67(14) . . . . ?
B7 B3 B6 B9 -37.55(14) . . . . ?
B2 B3 B6 B9 -101.21(15) . . . . ?
C8 B3 B6 B8 -95.59(14) . . . . ?
B7 B3 B6 B8 0.52(18) . . . . ?
B9 B3 B6 B8 38.08(14) . . . . ?
B2 B3 B6 B8 -63.13(17) . . . . ?
C8 B3 B7 B10 61.87(16) . . . . ?
B6 B3 B7 B10 -0.23(18) . . . . ?
B9 B3 B7 B10 -37.32(13) . . . . ?
B2 B3 B7 B10 101.11(14) . . . . ?
C8 B3 B7 B2 -39.25(12) . . . . ?
B6 B3 B7 B2 -101.35(14) . . . . ?
B9 B3 B7 B2 -138.43(14) . . . . ?
C8 B3 B7 B4 -1.50(17) . . . . ?
B6 B3 B7 B4 -63.60(17) . . . . ?
B9 B3 B7 B4 -100.69(15) . . . . ?
B2 B3 B7 B4 37.74(13) . . . . ?
C8 B3 B7 B9 99.18(14) . . . . ?
B6 B3 B7 B9 37.08(13) . . . . ?
B2 B3 B7 B9 138.43(14) . . . . ?
N1 B2 B7 B3 -109.82(18) . . . . ?
C8 B2 B7 B3 39.04(12) . . . . ?
B4 B2 B7 B3 137.77(14) . . . . ?
B1 B2 B7 B3 100.38(14) . . . . ?
N1 B2 B7 B10 149.61(16) . . . . ?
C8 B2 B7 B10 -61.53(16) . . . . ?
B4 B2 B7 B10 37.20(13) . . . . ?
B1 B2 B7 B10 -0.18(18) . . . . ?
B3 B2 B7 B10 -100.57(15) . . . . ?
N1 B2 B7 B4 112.41(18) . . . . ?
C8 B2 B7 B4 -98.73(13) . . . . ?
B1 B2 B7 B4 -37.39(12) . . . . ?
B3 B2 B7 B4 -137.77(14) . . . . ?
N1 B2 B7 B9 -146.93(16) . . . . ?
C8 B2 B7 B9 1.93(17) . . . . ?
B4 B2 B7 B9 100.66(15) . . . . ?
B1 B2 B7 B9 63.27(17) . . . . ?
B3 B2 B7 B9 -37.11(13) . . . . ?
B1 B4 B7 B3 0.26(18) . . . . ?
B10 B4 B7 B3 100.33(15) . . . . ?
B5 B4 B7 B3 63.27(16) . . . . ?
B2 B4 B7 B3 -38.05(13) . . . . ?
B1 B4 B7 B10 -100.07(14) . . . . ?
B5 B4 B7 B10 -37.05(13) . . . . ?
B2 B4 B7 B10 -138.38(14) . . . . ?
B1 B4 B7 B2 38.31(12) . . . . ?
B10 B4 B7 B2 138.38(14) . . . . ?
B5 B4 B7 B2 101.32(14) . . . . ?
B1 B4 B7 B9 -62.87(17) . . . . ?
B10 B4 B7 B9 37.20(13) . . . . ?
B5 B4 B7 B9 0.15(17) . . . . ?
B2 B4 B7 B9 -101.18(15) . . . . ?
C10 C9 B8 B9 145.12(15) . . . . ?
C8 C9 B8 B9 0.42(18) . . . . ?
B5 C9 B8 B9 -102.58(15) . . . . ?
B1 C9 B8 B9 -66.25(17) . . . . ?
B6 C9 B8 B9 39.52(13) . . . . ?
C10 C9 B8 B5 -112.30(17) . . . . ?
C8 C9 B8 B5 103.00(14) . . . . ?
B1 C9 B8 B5 36.33(13) . . . . ?
B6 C9 B8 B5 142.10(14) . . . . ?
C10 C9 B8 B6 105.59(17) . . . . ?
C8 C9 B8 B6 -39.10(13) . . . . ?
B5 C9 B8 B6 -142.10(14) . . . . ?
B1 C9 B8 B6 -105.78(14) . . . . ?
C10 C9 B8 B10 -152.35(15) . . . . ?
C8 C9 B8 B10 62.95(16) . . . . ?
B5 C9 B8 B10 -40.05(13) . . . . ?
B1 C9 B8 B10 -3.72(17) . . . . ?
B6 C9 B8 B10 102.05(15) . . . . ?
B1 B5 B8 C9 -33.76(12) . . . . ?
B10 B5 B8 C9 -134.00(14) . . . . ?
B4 B5 B8 C9 -96.66(13) . . . . ?
C9 B5 B8 B9 97.13(14) . . . . ?
B1 B5 B8 B9 63.37(17) . . . . ?
B10 B5 B8 B9 -36.87(13) . . . . ?
B4 B5 B8 B9 0.47(18) . . . . ?
C9 B5 B8 B6 33.99(13) . . . . ?
B1 B5 B8 B6 0.23(19) . . . . ?
B10 B5 B8 B6 -100.01(15) . . . . ?
B4 B5 B8 B6 -62.67(17) . . . . ?
C9 B5 B8 B10 134.00(14) . . . . ?
B1 B5 B8 B10 100.24(15) . . . . ?
B4 B5 B8 B10 37.34(13) . . . . ?
C8 B6 B8 C9 35.80(11) . . . . ?
B9 B6 B8 C9 134.58(14) . . . . ?
B3 B6 B8 C9 96.49(14) . . . . ?
C8 B6 B8 B9 -98.78(14) . . . . ?
C9 B6 B8 B9 -134.58(14) . . . . ?
B3 B6 B8 B9 -38.09(14) . . . . ?
C8 B6 B8 B5 2.06(18) . . . . ?
C9 B6 B8 B5 -33.74(13) . . . . ?
B9 B6 B8 B5 100.84(16) . . . . ?
B3 B6 B8 B5 62.75(18) . . . . ?
C8 B6 B8 B10 -61.30(16) . . . . ?
C9 B6 B8 B10 -97.10(15) . . . . ?
B9 B6 B8 B10 37.48(14) . . . . ?
B3 B6 B8 B10 -0.61(19) . . . . ?
C8 B6 B9 B3 -39.41(12) . . . . ?
C9 B6 B9 B3 -98.70(14) . . . . ?
B8 B6 B9 B3 -137.47(15) . . . . ?
C8 B6 B9 B8 98.06(14) . . . . ?
C9 B6 B9 B8 38.77(12) . . . . ?
B3 B6 B9 B8 137.47(15) . . . . ?
C8 B6 B9 B10 60.48(17) . . . . ?
C9 B6 B9 B10 1.20(18) . . . . ?
B3 B6 B9 B10 99.90(15) . . . . ?
B8 B6 B9 B10 -37.58(14) . . . . ?
C8 B6 B9 B7 -2.50(18) . . . . ?
C9 B6 B9 B7 -61.78(16) . . . . ?
B3 B6 B9 B7 36.92(13) . . . . ?
B8 B6 B9 B7 -100.55(16) . . . . ?
C8 B3 B9 B6 40.11(13) . . . . ?
B7 B3 B9 B6 138.49(14) . . . . ?
B2 B3 B9 B6 101.15(14) . . . . ?
C8 B3 B9 B8 2.02(18) . . . . ?
B6 B3 B9 B8 -38.09(13) . . . . ?
B7 B3 B9 B8 100.40(16) . . . . ?
B2 B3 B9 B8 63.06(18) . . . . ?
C8 B3 B9 B10 -61.34(17) . . . . ?
B6 B3 B9 B10 -101.45(15) . . . . ?
B7 B3 B9 B10 37.05(13) . . . . ?
B2 B3 B9 B10 -0.30(18) . . . . ?
C8 B3 B9 B7 -98.38(14) . . . . ?
B6 B3 B9 B7 -138.49(14) . . . . ?
B2 B3 B9 B7 -37.34(13) . . . . ?
C9 B8 B9 B6 -39.54(13) . . . . ?
B5 B8 B9 B6 -101.32(15) . . . . ?
B10 B8 B9 B6 -138.05(15) . . . . ?
C9 B8 B9 B3 -1.52(18) . . . . ?
B5 B8 B9 B3 -63.30(18) . . . . ?
B6 B8 B9 B3 38.02(13) . . . . ?
B10 B8 B9 B3 -100.04(16) . . . . ?
C9 B8 B9 B10 98.51(15) . . . . ?
B5 B8 B9 B10 36.74(13) . . . . ?
B6 B8 B9 B10 138.05(15) . . . . ?
C9 B8 B9 B7 61.40(17) . . . . ?
B5 B8 B9 B7 -0.38(18) . . . . ?
B6 B8 B9 B7 100.94(15) . . . . ?
B10 B8 B9 B7 -37.11(13) . . . . ?
B3 B7 B9 B6 -37.14(13) . . . . ?
B10 B7 B9 B6 101.00(15) . . . . ?
B2 B7 B9 B6 0.37(19) . . . . ?
B4 B7 B9 B6 63.80(17) . . . . ?
B10 B7 B9 B3 138.14(14) . . . . ?
B2 B7 B9 B3 37.52(13) . . . . ?
B4 B7 B9 B3 100.94(14) . . . . ?
B3 B7 B9 B8 -100.80(15) . . . . ?
B10 B7 B9 B8 37.34(13) . . . . ?
B2 B7 B9 B8 -63.28(17) . . . . ?
B4 B7 B9 B8 0.14(18) . . . . ?
B3 B7 B9 B10 -138.14(14) . . . . ?
B2 B7 B9 B10 -100.63(15) . . . . ?
B4 B7 B9 B10 -37.20(13) . . . . ?
C9 B5 B10 B7 61.40(17) . . . . ?
B1 B5 B10 B7 -0.37(19) . . . . ?
B8 B5 B10 B7 100.75(15) . . . . ?
B4 B5 B10 B7 -37.63(13) . . . . ?
C9 B5 B10 B8 -39.35(12) . . . . ?
B1 B5 B10 B8 -101.12(14) . . . . ?
B4 B5 B10 B8 -138.38(14) . . . . ?
C9 B5 B10 B4 99.03(13) . . . . ?
B1 B5 B10 B4 37.26(13) . . . . ?
B8 B5 B10 B4 138.38(14) . . . . ?
C9 B5 B10 B9 -2.72(18) . . . . ?
B1 B5 B10 B9 -64.48(17) . . . . ?
B8 B5 B10 B9 36.63(13) . . . . ?
B4 B5 B10 B9 -101.75(15) . . . . ?
B3 B7 B10 B5 -63.67(18) . . . . ?
B2 B7 B10 B5 0.34(19) . . . . ?
B4 B7 B10 B5 37.52(13) . . . . ?
B9 B7 B10 B5 -100.86(15) . . . . ?
B3 B7 B10 B8 -0.14(18) . . . . ?
B2 B7 B10 B8 63.87(17) . . . . ?
B4 B7 B10 B8 101.05(15) . . . . ?
B9 B7 B10 B8 -37.34(14) . . . . ?
B3 B7 B10 B4 -101.20(14) . . . . ?
B2 B7 B10 B4 -37.18(13) . . . . ?
B9 B7 B10 B4 -138.39(14) . . . . ?
B3 B7 B10 B9 37.19(13) . . . . ?
B2 B7 B10 B9 101.21(15) . . . . ?
B4 B7 B10 B9 138.39(14) . . . . ?
C9 B8 B10 B5 39.58(12) . . . . ?
B9 B8 B10 B5 138.99(14) . . . . ?
B6 B8 B10 B5 101.80(15) . . . . ?
C9 B8 B10 B7 -61.75(17) . . . . ?
B9 B8 B10 B7 37.66(14) . . . . ?
B5 B8 B10 B7 -101.34(15) . . . . ?
B6 B8 B10 B7 0.46(19) . . . . ?
C9 B8 B10 B4 2.24(18) . . . . ?
B9 B8 B10 B4 101.65(15) . . . . ?
B5 B8 B10 B4 -37.35(13) . . . . ?
B6 B8 B10 B4 64.45(18) . . . . ?
C9 B8 B10 B9 -99.41(14) . . . . ?
B5 B8 B10 B9 -138.99(14) . . . . ?
B6 B8 B10 B9 -37.19(14) . . . . ?
B1 B4 B10 B5 -37.37(13) . . . . ?
B2 B4 B10 B5 -101.23(14) . . . . ?
B7 B4 B10 B5 -138.28(14) . . . . ?
B1 B4 B10 B7 100.91(14) . . . . ?
B5 B4 B10 B7 138.28(14) . . . . ?
B2 B4 B10 B7 37.05(12) . . . . ?
B1 B4 B10 B8 -0.13(18) . . . . ?
B5 B4 B10 B8 37.24(13) . . . . ?
B2 B4 B10 B8 -63.99(17) . . . . ?
B7 B4 B10 B8 -101.04(15) . . . . ?
B1 B4 B10 B9 63.27(17) . . . . ?
B5 B4 B10 B9 100.64(15) . . . . ?
B2 B4 B10 B9 -0.60(18) . . . . ?
B7 B4 B10 B9 -37.64(13) . . . . ?
B6 B9 B10 B5 0.96(19) . . . . ?
B3 B9 B10 B5 64.40(17) . . . . ?
B8 B9 B10 B5 -36.71(13) . . . . ?
B7 B9 B10 B5 101.47(15) . . . . ?
B6 B9 B10 B7 -100.51(15) . . . . ?
B3 B9 B10 B7 -37.06(13) . . . . ?
B8 B9 B10 B7 -138.18(14) . . . . ?
B6 B9 B10 B8 37.67(13) . . . . ?
B3 B9 B10 B8 101.11(15) . . . . ?
B7 B9 B10 B8 138.18(14) . . . . ?
B6 B9 B10 B4 -62.89(17) . . . . ?
B3 B9 B10 B4 0.55(19) . . . . ?
B8 B9 B10 B4 -100.56(15) . . . . ?
B7 B9 B10 B4 37.62(13) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
N1 H1N O1  0.84(2) 2.10(2) 2.9080(18) 161.3(18) 6_657 yes
 
_refine_diff_density_max    0.322
_refine_diff_density_min   -0.285
_refine_diff_density_rms    0.048






















