# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2080367'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev'
;Nesmeyanov Insititute of organoelement compounds
Russia
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H22 B12 N O, C6 H16 N, C3 H6 O'
_chemical_formula_sum            'C14 H44 B12 N2 O2'
_chemical_formula_weight         402.23

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.9565(4)
_cell_length_b                   10.4887(5)
_cell_length_c                   13.7458(7)
_cell_angle_alpha                79.917(2)
_cell_angle_beta                 89.741(2)
_cell_angle_gamma                82.490(2)
_cell_volume                     1260.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    425
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19435
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6033
_reflns_number_gt                3573
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0603P)²] 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         6033
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_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 0.87496(13) 0.25947(11) 1.08918(8) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.79818(16) 0.24268(14) 0.94085(10) 0.0180(3) Uani 1 1 d . . . . .
H1N H 0.817(2) 0.3271(19) 0.9291(14) 0.039(6) Uiso 1 1 d . . . . .
C1 C 0.82042(18) 0.18607(16) 1.03220(12) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.7901(2) 0.05167(16) 1.07214(12) 0.0234(4) Uani 1 1 d . . . . .
H2A H 0.7479 0.0143 1.0196 0.035 Uiso 1 1 calc R U . . .
H2B H 0.7181 0.0539 1.1259 0.035 Uiso 1 1 calc R U . . .
H2C H 0.8843 -0.0021 1.0974 0.035 Uiso 1 1 calc R U . . .
C3 C 0.89374(19) 0.22047(16) 1.19709(11) 0.0208(4) Uani 1 1 d . . . . .
H3A H 0.9221 0.1238 1.2152 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7478(2) 0.26216(19) 1.24423(14) 0.0320(5) Uani 1 1 d . . . . .
H4A H 0.6691 0.2149 1.2241 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7187 0.3563 1.2231 0.048 Uiso 1 1 calc R U . . .
H4C H 0.7606 0.2424 1.3163 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0212(2) 0.29080(17) 1.22293(13) 0.0262(4) Uani 1 1 d . . . . .
H5A H 1.1154 0.2532 1.1965 0.039 Uiso 1 1 calc R U . . .
H5B H 1.0308 0.2810 1.2949 0.039 Uiso 1 1 calc R U . . .
H5C H 0.9998 0.3837 1.1941 0.039 Uiso 1 1 calc R U . . .
B1 B 0.7400(2) 0.19823(18) 0.84885(13) 0.0174(4) Uani 1 1 d . . . . .
B2 B 0.7673(2) 0.03647(19) 0.82429(14) 0.0194(4) Uani 1 1 d . . . . .
H2 H 0.8265(19) -0.0482(16) 0.8787(12) 0.025(5) Uiso 1 1 d . . . . .
B3 B 0.8662(2) 0.15786(19) 0.75462(14) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.9896(19) 0.1546(16) 0.7641(12) 0.023(5) Uiso 1 1 d . . . . .
B4 B 0.7444(2) 0.30960(19) 0.73459(14) 0.0191(4) Uani 1 1 d . . . . .
H4 H 0.792(2) 0.4030(17) 0.7305(13) 0.034(5) Uiso 1 1 d . . . . .
B5 B 0.5689(2) 0.28225(19) 0.79138(14) 0.0192(4) Uani 1 1 d . . . . .
H5 H 0.5003(19) 0.3597(16) 0.8238(12) 0.026(5) Uiso 1 1 d . . . . .
B6 B 0.5825(2) 0.11291(18) 0.84788(14) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.5236(19) 0.0823(16) 0.9155(12) 0.025(5) Uiso 1 1 d . . . . .
B7 B 0.7847(2) 0.0465(2) 0.69425(14) 0.0214(4) Uani 1 1 d . . . . .
H7 H 0.8561(19) -0.0320(17) 0.6622(12) 0.028(5) Uiso 1 1 d . . . . .
B8 B 0.7699(2) 0.21483(19) 0.63848(14) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.8303(19) 0.2500(15) 0.5671(12) 0.025(5) Uiso 1 1 d . . . . .
B9 B 0.5877(2) 0.29069(19) 0.66184(14) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.526(2) 0.3768(17) 0.6076(13) 0.032(5) Uiso 1 1 d . . . . .
B10 B 0.4882(2) 0.16983(19) 0.73227(14) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.363(2) 0.1790(17) 0.7265(12) 0.030(5) Uiso 1 1 d . . . . .
B11 B 0.6099(2) 0.01845(19) 0.75192(14) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.5622(18) -0.0787(16) 0.7582(11) 0.022(4) Uiso 1 1 d . . . . .
B12 B 0.6118(2) 0.12804(19) 0.63730(14) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.5718(19) 0.1058(17) 0.5659(13) 0.030(5) Uiso 1 1 d . . . . .
N1C N 0.73769(16) 0.72012(13) 0.47475(10) 0.0175(3) Uani 1 1 d . . . . .
H1NC H 0.658(2) 0.7391(16) 0.4351(12) 0.018(5) Uiso 1 1 d . . . . .
C1C C 0.8627(2) 0.66263(18) 0.41515(14) 0.0236(4) Uani 1 1 d . . . . .
H1CB H 0.952(2) 0.6356(16) 0.4613(13) 0.024(5) Uiso 1 1 d . . . . .
H1CA H 0.889(2) 0.7368(18) 0.3653(13) 0.032(5) Uiso 1 1 d . . . . .
C2C C 0.8239(2) 0.5520(2) 0.36685(16) 0.0292(5) Uani 1 1 d . . . . .
H2CC H 0.731(2) 0.5793(18) 0.3252(14) 0.034(5) Uiso 1 1 d . . . . .
H2CB H 0.808(2) 0.477(2) 0.4154(14) 0.039(6) Uiso 1 1 d . . . . .
H2CA H 0.910(2) 0.5297(18) 0.3223(15) 0.042(6) Uiso 1 1 d . . . . .
C3C C 0.7012(2) 0.62063(18) 0.56209(13) 0.0239(4) Uani 1 1 d . . . . .
H3CB H 0.796(2) 0.6019(17) 0.6052(13) 0.028(5) Uiso 1 1 d . . . . .
H3CA H 0.685(2) 0.5419(17) 0.5337(12) 0.026(5) Uiso 1 1 d . . . . .
C4C C 0.5641(2) 0.6657(2) 0.61740(15) 0.0317(5) Uani 1 1 d . . . . .
H4CC H 0.543(2) 0.5915(19) 0.6687(14) 0.039(6) Uiso 1 1 d . . . . .
H4CB H 0.586(2) 0.7372(19) 0.6548(14) 0.038(6) Uiso 1 1 d . . . . .
H4CA H 0.474(3) 0.693(2) 0.5693(17) 0.060(7) Uiso 1 1 d . . . . .
C5C C 0.7777(2) 0.84178(17) 0.50784(13) 0.0249(4) Uani 1 1 d . . . . .
H5CA H 0.872(2) 0.8127(16) 0.5493(12) 0.024(5) Uiso 1 1 d . . . . .
H5CB H 0.696(2) 0.8657(18) 0.5555(15) 0.040(6) Uiso 1 1 d . . . . .
C6C C 0.7923(3) 0.95489(18) 0.42548(15) 0.0270(4) Uani 1 1 d . . . . .
H6CB H 0.698(2) 0.9767(17) 0.3874(14) 0.031(5) Uiso 1 1 d . . . . .
H6CA H 0.812(2) 1.0303(18) 0.4575(13) 0.034(5) Uiso 1 1 d . . . . .
H6CC H 0.877(3) 0.935(2) 0.3823(16) 0.057(7) Uiso 1 1 d . . . . .
O1S O 0.2055(2) 0.48291(14) 0.05551(13) 0.0669(6) Uani 1 1 d . . . . .
C1S C 0.2666(2) 0.39005(18) 0.02308(15) 0.0331(5) Uani 1 1 d . . . . .
C2S C 0.4192(3) 0.3237(4) 0.0574(2) 0.0581(8) Uani 1 1 d . . . . .
H2SB H 0.484(3) 0.323(3) 0.000(2) 0.085(9) Uiso 1 1 d . . . . .
H2SA H 0.459(3) 0.371(3) 0.106(2) 0.086(10) Uiso 1 1 d . . . . .
H2SC H 0.411(4) 0.235(3) 0.091(3) 0.125(14) Uiso 1 1 d . . . . .
C3S C 0.1895(3) 0.3324(3) -0.0514(2) 0.0511(7) Uani 1 1 d . . . . .
H3SC H 0.167(3) 0.249(3) -0.019(2) 0.087(9) Uiso 1 1 d . . . . .
H3SB H 0.100(4) 0.386(3) -0.074(2) 0.103(11) Uiso 1 1 d . . . . .
H3SA H 0.255(4) 0.330(3) -0.109(2) 0.113(11) Uiso 1 1 d . . . . .


_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 C1 1.3258(19) . ?
O1 C3 1.4723(18) . ?
N1 C1 1.296(2) . ?
N1 B1 1.537(2) . ?
N1 H1N 0.910(19) . ?
C1 C2 1.480(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.504(2) . ?
C3 C5 1.513(2) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B1 B6 1.768(3) . ?
B1 B2 1.773(3) . ?
B1 B5 1.779(3) . ?
B1 B3 1.786(3) . ?
B1 B4 1.789(3) . ?
B2 B11 1.778(3) . ?
B2 B7 1.780(3) . ?
B2 B3 1.784(3) . ?
B2 B6 1.796(3) . ?
B2 H2 1.130(17) . ?
B3 B7 1.776(3) . ?
B3 B4 1.788(3) . ?
B3 B8 1.787(3) . ?
B3 H3 1.108(16) . ?
B4 B9 1.778(3) . ?
B4 B8 1.784(3) . ?
B4 B5 1.786(3) . ?
B4 H4 1.112(17) . ?
B5 B10 1.771(3) . ?
B5 B9 1.776(3) . ?
B5 B6 1.798(3) . ?
B5 H5 1.109(17) . ?
B6 B10 1.773(3) . ?
B6 B11 1.781(3) . ?
B6 H6 1.086(17) . ?
B7 B12 1.781(3) . ?
B7 B8 1.786(3) . ?
B7 B11 1.787(3) . ?
B7 H7 1.126(17) . ?
B8 B9 1.773(3) . ?
B8 B12 1.782(3) . ?
B8 H8 1.146(16) . ?
B9 B12 1.782(3) . ?
B9 B10 1.788(3) . ?
B9 H9 1.148(17) . ?
B10 B11 1.784(3) . ?
B10 B12 1.784(3) . ?
B10 H10 1.118(18) . ?
B11 B12 1.782(3) . ?
B11 H11 1.145(16) . ?
B12 H12 1.119(17) . ?
N1C C1C 1.509(2) . ?
N1C C3C 1.511(2) . ?
N1C C5C 1.512(2) . ?
N1C H1NC 0.882(17) . ?
C1C C2C 1.512(3) . ?
C1C H1CB 1.001(18) . ?
C1C H1CA 0.993(18) . ?
C2C H2CC 1.00(2) . ?
C2C H2CB 0.96(2) . ?
C2C H2CA 1.01(2) . ?
C3C C4C 1.509(3) . ?
C3C H3CB 1.013(18) . ?
C3C H3CA 1.001(17) . ?
C4C H4CC 0.99(2) . ?
C4C H4CB 1.02(2) . ?
C4C H4CA 1.03(2) . ?
C5C C6C 1.509(2) . ?
C5C H5CA 1.007(18) . ?
C5C H5CB 1.01(2) . ?
C6C H6CB 0.97(2) . ?
C6C H6CA 1.006(19) . ?
C6C H6CC 0.99(2) . ?
O1S C1S 1.207(2) . ?
C1S C2S 1.489(3) . ?
C1S C3S 1.491(3) . ?
C2S H2SB 0.97(3) . ?
C2S H2SA 0.99(3) . ?
C2S H2SC 0.98(3) . ?
C3S H3SC 0.96(3) . ?
C3S H3SB 0.94(3) . ?
C3S H3SA 0.99(3) . ?

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
C1 O1 C3 123.16(13) . . ?
C1 N1 B1 133.11(15) . . ?
C1 N1 H1N 113.6(12) . . ?
B1 N1 H1N 113.2(12) . . ?
N1 C1 O1 113.94(14) . . ?
N1 C1 C2 124.59(15) . . ?
O1 C1 C2 121.47(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 108.46(14) . . ?
O1 C3 C5 104.20(13) . . ?
C4 C3 C5 112.96(15) . . ?
O1 C3 H3A 110.3 . . ?
C4 C3 H3A 110.3 . . ?
C5 C3 H3A 110.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 B1 B6 124.09(14) . . ?
N1 B1 B2 125.78(14) . . ?
B6 B1 B2 60.97(11) . . ?
N1 B1 B5 118.39(14) . . ?
B6 B1 B5 60.93(11) . . ?
B2 B1 B5 109.47(13) . . ?
N1 B1 B3 120.71(14) . . ?
B6 B1 B3 109.25(13) . . ?
B2 B1 B3 60.18(11) . . ?
B5 B1 B3 108.43(13) . . ?
N1 B1 B4 116.15(13) . . ?
B6 B1 B4 109.31(13) . . ?
B2 B1 B4 108.71(13) . . ?
B5 B1 B4 60.08(11) . . ?
B3 B1 B4 60.00(11) . . ?
B1 B2 B11 107.08(14) . . ?
B1 B2 B7 107.61(13) . . ?
B11 B2 B7 60.31(11) . . ?
B1 B2 B3 60.26(11) . . ?
B11 B2 B3 108.03(13) . . ?
B7 B2 B3 59.78(11) . . ?
B1 B2 B6 59.37(11) . . ?
B11 B2 B6 59.77(11) . . ?
B7 B2 B6 108.06(14) . . ?
B3 B2 B6 108.04(14) . . ?
B1 B2 H2 122.2(8) . . ?
B11 B2 H2 121.5(8) . . ?
B7 B2 H2 122.2(9) . . ?
B3 B2 H2 122.2(9) . . ?
B6 B2 H2 121.1(9) . . ?
B7 B3 B2 59.97(11) . . ?
B7 B3 B1 107.20(14) . . ?
B2 B3 B1 59.56(11) . . ?
B7 B3 B4 108.14(14) . . ?
B2 B3 B4 108.29(14) . . ?
B1 B3 B4 60.10(11) . . ?
B7 B3 B8 60.15(11) . . ?
B2 B3 B8 108.12(14) . . ?
B1 B3 B8 107.41(14) . . ?
B4 B3 B8 59.88(11) . . ?
B7 B3 H3 122.8(9) . . ?
B2 B3 H3 121.1(8) . . ?
B1 B3 H3 121.0(8) . . ?
B4 B3 H3 121.2(9) . . ?
B8 B3 H3 123.0(8) . . ?
B9 B4 B8 59.69(11) . . ?
B9 B4 B5 59.75(11) . . ?
B8 B4 B5 107.70(13) . . ?
B9 B4 B3 107.67(14) . . ?
B8 B4 B3 60.05(11) . . ?
B5 B4 B3 108.02(13) . . ?
B9 B4 B1 106.97(13) . . ?
B8 B4 B1 107.38(13) . . ?
B5 B4 B1 59.67(11) . . ?
B3 B4 B1 59.90(11) . . ?
B9 B4 H4 123.8(9) . . ?
B8 B4 H4 121.9(9) . . ?
B5 B4 H4 122.8(9) . . ?
B3 B4 H4 120.0(10) . . ?
B1 B4 H4 121.4(9) . . ?
B10 B5 B9 60.55(11) . . ?
B10 B5 B1 106.78(14) . . ?
B9 B5 B1 107.54(14) . . ?
B10 B5 B4 108.28(14) . . ?
B9 B5 B4 59.90(11) . . ?
B1 B5 B4 60.25(11) . . ?
B10 B5 B6 59.56(10) . . ?
B9 B5 B6 108.10(14) . . ?
B1 B5 B6 59.23(10) . . ?
B4 B5 B6 108.08(14) . . ?
B10 B5 H5 122.8(9) . . ?
B9 B5 H5 122.4(9) . . ?
B1 B5 H5 121.4(9) . . ?
B4 B5 H5 121.0(9) . . ?
B6 B5 H5 121.7(9) . . ?
B1 B6 B10 107.17(13) . . ?
B1 B6 B11 107.17(14) . . ?
B10 B6 B11 60.25(11) . . ?
B1 B6 B2 59.66(11) . . ?
B10 B6 B2 107.65(14) . . ?
B11 B6 B2 59.60(11) . . ?
B1 B6 B5 59.84(11) . . ?
B10 B6 B5 59.45(11) . . ?
B11 B6 B5 107.59(13) . . ?
B2 B6 B5 107.57(13) . . ?
B1 B6 H6 121.0(9) . . ?
B10 B6 H6 122.7(9) . . ?
B11 B6 H6 123.3(9) . . ?
B2 B6 H6 122.1(9) . . ?
B5 B6 H6 121.2(9) . . ?
B3 B7 B2 60.24(11) . . ?
B3 B7 B12 108.05(14) . . ?
B2 B7 B12 107.90(14) . . ?
B3 B7 B8 60.23(11) . . ?
B2 B7 B8 108.40(14) . . ?
B12 B7 B8 59.95(11) . . ?
B3 B7 B11 107.99(14) . . ?
B2 B7 B11 59.81(11) . . ?
B12 B7 B11 59.91(11) . . ?
B8 B7 B11 108.00(14) . . ?
B3 B7 H7 121.7(9) . . ?
B2 B7 H7 121.1(9) . . ?
B12 B7 H7 122.1(9) . . ?
B8 B7 H7 122.1(9) . . ?
B11 B7 H7 121.5(9) . . ?
B9 B8 B12 60.16(11) . . ?
B9 B8 B4 59.99(11) . . ?
B12 B8 B4 107.98(14) . . ?
B9 B8 B7 108.09(14) . . ?
B12 B8 B7 59.90(11) . . ?
B4 B8 B7 107.87(13) . . ?
B9 B8 B3 107.93(13) . . ?
B12 B8 B3 107.52(13) . . ?
B4 B8 B3 60.07(11) . . ?
B7 B8 B3 59.62(11) . . ?
B9 B8 H8 120.6(8) . . ?
B12 B8 H8 121.2(8) . . ?
B4 B8 H8 121.7(8) . . ?
B7 B8 H8 122.4(8) . . ?
B3 B8 H8 123.0(8) . . ?
B8 B9 B5 108.67(14) . . ?
B8 B9 B4 60.32(11) . . ?
B5 B9 B4 60.35(11) . . ?
B8 B9 B12 60.17(11) . . ?
B5 B9 B12 107.96(13) . . ?
B4 B9 B12 108.24(14) . . ?
B8 B9 B10 108.19(14) . . ?
B5 B9 B10 59.60(11) . . ?
B4 B9 B10 107.88(13) . . ?
B12 B9 B10 59.97(11) . . ?
B8 B9 H9 122.3(9) . . ?
B5 B9 H9 120.6(9) . . ?
B4 B9 H9 121.6(9) . . ?
B12 B9 H9 122.2(9) . . ?
B10 B9 H9 121.3(9) . . ?
B5 B10 B6 60.99(11) . . ?
B5 B10 B11 108.69(14) . . ?
B6 B10 B11 60.10(11) . . ?
B5 B10 B12 108.07(14) . . ?
B6 B10 B12 108.33(14) . . ?
B11 B10 B12 59.92(11) . . ?
B5 B10 B9 59.86(11) . . ?
B6 B10 B9 108.67(14) . . ?
B11 B10 B9 107.92(14) . . ?
B12 B10 B9 59.85(11) . . ?
B5 B10 H10 118.2(9) . . ?
B6 B10 H10 120.6(9) . . ?
B11 B10 H10 124.4(9) . . ?
B12 B10 H10 124.0(9) . . ?
B9 B10 H10 120.3(9) . . ?
B2 B11 B6 60.62(11) . . ?
B2 B11 B12 107.93(13) . . ?
B6 B11 B12 108.07(13) . . ?
B2 B11 B10 107.98(14) . . ?
B6 B11 B10 59.65(11) . . ?
B12 B11 B10 60.04(11) . . ?
B2 B11 B7 59.88(11) . . ?
B6 B11 B7 108.39(14) . . ?
B12 B11 B7 59.87(11) . . ?
B10 B11 B7 107.80(13) . . ?
B2 B11 H11 122.1(8) . . ?
B6 B11 H11 120.5(8) . . ?
B12 B11 H11 122.0(8) . . ?
B10 B11 H11 120.8(8) . . ?
B7 B11 H11 123.0(8) . . ?
B11 B12 B7 60.21(11) . . ?
B11 B12 B9 108.28(14) . . ?
B7 B12 B9 107.89(14) . . ?
B11 B12 B8 108.40(14) . . ?
B7 B12 B8 60.15(11) . . ?
B9 B12 B8 59.67(11) . . ?
B11 B12 B10 60.03(11) . . ?
B7 B12 B10 108.06(14) . . ?
B9 B12 B10 60.18(11) . . ?
B8 B12 B10 107.97(14) . . ?
B11 B12 H12 123.0(9) . . ?
B7 B12 H12 120.9(9) . . ?
B9 B12 H12 121.2(9) . . ?
B8 B12 H12 119.6(9) . . ?
B10 B12 H12 123.4(9) . . ?
C1C N1C C3C 110.99(13) . . ?
C1C N1C C5C 110.87(14) . . ?
C3C N1C C5C 111.01(13) . . ?
C1C N1C H1NC 105.8(11) . . ?
C3C N1C H1NC 107.4(11) . . ?
C5C N1C H1NC 110.6(11) . . ?
N1C C1C C2C 114.52(15) . . ?
N1C C1C H1CB 105.9(10) . . ?
C2C C1C H1CB 112.4(10) . . ?
N1C C1C H1CA 105.6(11) . . ?
C2C C1C H1CA 111.5(10) . . ?
H1CB C1C H1CA 106.3(14) . . ?
C1C C2C H2CC 110.9(11) . . ?
C1C C2C H2CB 111.3(11) . . ?
H2CC C2C H2CB 108.2(15) . . ?
C1C C2C H2CA 107.2(11) . . ?
H2CC C2C H2CA 108.2(15) . . ?
H2CB C2C H2CA 111.0(16) . . ?
C4C C3C N1C 113.82(15) . . ?
C4C C3C H3CB 112.1(10) . . ?
N1C C3C H3CB 104.6(10) . . ?
C4C C3C H3CA 110.2(10) . . ?
N1C C3C H3CA 105.2(10) . . ?
H3CB C3C H3CA 110.6(14) . . ?
C3C C4C H4CC 108.0(11) . . ?
C3C C4C H4CB 110.5(11) . . ?
H4CC C4C H4CB 105.7(15) . . ?
C3C C4C H4CA 109.4(13) . . ?
H4CC C4C H4CA 109.3(16) . . ?
H4CB C4C H4CA 113.8(17) . . ?
C6C C5C N1C 114.98(15) . . ?
C6C C5C H5CA 113.0(10) . . ?
N1C C5C H5CA 105.5(10) . . ?
C6C C5C H5CB 111.4(11) . . ?
N1C C5C H5CB 105.7(11) . . ?
H5CA C5C H5CB 105.5(15) . . ?
C5C C6C H6CB 109.0(11) . . ?
C5C C6C H6CA 106.8(10) . . ?
H6CB C6C H6CA 110.3(15) . . ?
C5C C6C H6CC 111.9(13) . . ?
H6CB C6C H6CC 110.5(17) . . ?
H6CA C6C H6CC 108.3(16) . . ?
O1S C1S C2S 122.4(2) . . ?
O1S C1S C3S 121.2(2) . . ?
C2S C1S C3S 116.3(2) . . ?
C1S C2S H2SB 108.6(16) . . ?
C1S C2S H2SA 108.8(16) . . ?
H2SB C2S H2SA 112(2) . . ?
C1S C2S H2SC 109(2) . . ?
H2SB C2S H2SC 111(3) . . ?
H2SA C2S H2SC 108(2) . . ?
C1S C3S H3SC 106.8(16) . . ?
C1S C3S H3SB 110.1(19) . . ?
H3SC C3S H3SB 110(2) . . ?
C1S C3S H3SA 108.6(18) . . ?
H3SC C3S H3SA 115(2) . . ?
H3SB C3S H3SA 107(3) . . ?

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
B1 N1 C1 O1 179.12(16) . . . . ?
B1 N1 C1 C2 -0.5(3) . . . . ?
C3 O1 C1 N1 173.35(14) . . . . ?
C3 O1 C1 C2 -7.0(2) . . . . ?
C1 O1 C3 C4 -86.42(18) . . . . ?
C1 O1 C3 C5 153.00(15) . . . . ?
C1 N1 B1 B6 44.1(3) . . . . ?
C1 N1 B1 B2 -32.3(3) . . . . ?
C1 N1 B1 B5 116.61(19) . . . . ?
C1 N1 B1 B3 -105.7(2) . . . . ?
C1 N1 B1 B4 -174.87(17) . . . . ?
N1 B1 B2 B11 150.41(16) . . . . ?
B6 B1 B2 B11 37.44(13) . . . . ?
B5 B1 B2 B11 -0.78(18) . . . . ?
B3 B1 B2 B11 -101.38(14) . . . . ?
B4 B1 B2 B11 -64.76(17) . . . . ?
N1 B1 B2 B7 -146.08(16) . . . . ?
B6 B1 B2 B7 100.95(15) . . . . ?
B5 B1 B2 B7 62.73(17) . . . . ?
B3 B1 B2 B7 -37.87(13) . . . . ?
B4 B1 B2 B7 -1.25(19) . . . . ?
N1 B1 B2 B3 -108.21(18) . . . . ?
B6 B1 B2 B3 138.82(14) . . . . ?
B5 B1 B2 B3 100.60(14) . . . . ?
B4 B1 B2 B3 36.62(13) . . . . ?
N1 B1 B2 B6 112.96(18) . . . . ?
B5 B1 B2 B6 -38.23(13) . . . . ?
B3 B1 B2 B6 -138.82(14) . . . . ?
B4 B1 B2 B6 -102.20(15) . . . . ?
B1 B2 B3 B7 -137.38(14) . . . . ?
B11 B2 B3 B7 -37.60(13) . . . . ?
B6 B2 B3 B7 -100.81(15) . . . . ?
B11 B2 B3 B1 99.78(15) . . . . ?
B7 B2 B3 B1 137.38(14) . . . . ?
B6 B2 B3 B1 36.57(13) . . . . ?
B1 B2 B3 B4 -36.56(12) . . . . ?
B11 B2 B3 B4 63.22(17) . . . . ?
B7 B2 B3 B4 100.82(15) . . . . ?
B6 B2 B3 B4 0.02(17) . . . . ?
B1 B2 B3 B8 -99.95(15) . . . . ?
B11 B2 B3 B8 -0.17(18) . . . . ?
B7 B2 B3 B8 37.43(13) . . . . ?
B6 B2 B3 B8 -63.37(17) . . . . ?
N1 B1 B3 B7 154.17(14) . . . . ?
B6 B1 B3 B7 0.29(18) . . . . ?
B2 B1 B3 B7 37.86(13) . . . . ?
B5 B1 B3 B7 -64.49(16) . . . . ?
B4 B1 B3 B7 -101.42(14) . . . . ?
N1 B1 B3 B2 116.31(17) . . . . ?
B6 B1 B3 B2 -37.57(13) . . . . ?
B5 B1 B3 B2 -102.35(14) . . . . ?
B4 B1 B3 B2 -139.28(14) . . . . ?
N1 B1 B3 B4 -104.41(16) . . . . ?
B6 B1 B3 B4 101.71(14) . . . . ?
B2 B1 B3 B4 139.28(14) . . . . ?
B5 B1 B3 B4 36.93(13) . . . . ?
N1 B1 B3 B8 -142.51(15) . . . . ?
B6 B1 B3 B8 63.61(16) . . . . ?
B2 B1 B3 B8 101.18(15) . . . . ?
B5 B1 B3 B8 -1.17(17) . . . . ?
B4 B1 B3 B8 -38.10(12) . . . . ?
B7 B3 B4 B9 0.07(18) . . . . ?
B2 B3 B4 B9 -63.42(16) . . . . ?
B1 B3 B4 B9 -99.75(14) . . . . ?
B8 B3 B4 B9 37.35(13) . . . . ?
B7 B3 B4 B8 -37.28(13) . . . . ?
B2 B3 B4 B8 -100.78(14) . . . . ?
B1 B3 B4 B8 -137.10(14) . . . . ?
B7 B3 B4 B5 63.17(16) . . . . ?
B2 B3 B4 B5 -0.32(17) . . . . ?
B1 B3 B4 B5 -36.64(12) . . . . ?
B8 B3 B4 B5 100.46(14) . . . . ?
B7 B3 B4 B1 99.82(14) . . . . ?
B2 B3 B4 B1 36.33(12) . . . . ?
B8 B3 B4 B1 137.10(14) . . . . ?
N1 B1 B4 B9 -147.11(15) . . . . ?
B6 B1 B4 B9 -0.64(18) . . . . ?
B2 B1 B4 B9 64.26(17) . . . . ?
B5 B1 B4 B9 -37.93(13) . . . . ?
B3 B1 B4 B9 100.95(15) . . . . ?
N1 B1 B4 B8 150.11(15) . . . . ?
B6 B1 B4 B8 -63.43(17) . . . . ?
B2 B1 B4 B8 1.47(18) . . . . ?
B5 B1 B4 B8 -100.71(15) . . . . ?
B3 B1 B4 B8 38.17(13) . . . . ?
N1 B1 B4 B5 -109.18(17) . . . . ?
B6 B1 B4 B5 37.29(13) . . . . ?
B2 B1 B4 B5 102.19(15) . . . . ?
B3 B1 B4 B5 138.88(14) . . . . ?
N1 B1 B4 B3 111.94(17) . . . . ?
B6 B1 B4 B3 -101.60(15) . . . . ?
B2 B1 B4 B3 -36.70(13) . . . . ?
B5 B1 B4 B3 -138.88(14) . . . . ?
N1 B1 B5 B10 -152.69(14) . . . . ?
B6 B1 B5 B10 -37.32(13) . . . . ?
B2 B1 B5 B10 0.92(17) . . . . ?
B3 B1 B5 B10 64.94(16) . . . . ?
B4 B1 B5 B10 101.83(14) . . . . ?
N1 B1 B5 B9 143.62(14) . . . . ?
B6 B1 B5 B9 -101.01(14) . . . . ?
B2 B1 B5 B9 -62.76(16) . . . . ?
B3 B1 B5 B9 1.25(17) . . . . ?
B4 B1 B5 B9 38.14(12) . . . . ?
N1 B1 B5 B4 105.48(16) . . . . ?
B6 B1 B5 B4 -139.15(14) . . . . ?
B2 B1 B5 B4 -100.90(14) . . . . ?
B3 B1 B5 B4 -36.89(13) . . . . ?
N1 B1 B5 B6 -115.37(16) . . . . ?
B2 B1 B5 B6 38.24(13) . . . . ?
B3 B1 B5 B6 102.26(14) . . . . ?
B4 B1 B5 B6 139.15(14) . . . . ?
B9 B4 B5 B10 37.82(13) . . . . ?
B8 B4 B5 B10 0.89(17) . . . . ?
B3 B4 B5 B10 -62.54(16) . . . . ?
B1 B4 B5 B10 -99.29(14) . . . . ?
B8 B4 B5 B9 -36.93(13) . . . . ?
B3 B4 B5 B9 -100.36(14) . . . . ?
B1 B4 B5 B9 -137.11(14) . . . . ?
B9 B4 B5 B1 137.11(14) . . . . ?
B8 B4 B5 B1 100.17(14) . . . . ?
B3 B4 B5 B1 36.75(12) . . . . ?
B9 B4 B5 B6 100.86(15) . . . . ?
B8 B4 B5 B6 63.93(16) . . . . ?
B3 B4 B5 B6 0.50(17) . . . . ?
B1 B4 B5 B6 -36.25(12) . . . . ?
N1 B1 B6 B10 143.66(16) . . . . ?
B2 B1 B6 B10 -100.77(14) . . . . ?
B5 B1 B6 B10 37.36(13) . . . . ?
B3 B1 B6 B10 -63.54(17) . . . . ?
B4 B1 B6 B10 0.44(18) . . . . ?
N1 B1 B6 B11 -152.97(15) . . . . ?
B2 B1 B6 B11 -37.39(12) . . . . ?
B5 B1 B6 B11 100.74(14) . . . . ?
B3 B1 B6 B11 -0.16(18) . . . . ?
B4 B1 B6 B11 63.81(17) . . . . ?
N1 B1 B6 B2 -115.58(18) . . . . ?
B5 B1 B6 B2 138.13(14) . . . . ?
B3 B1 B6 B2 37.23(13) . . . . ?
B4 B1 B6 B2 101.20(14) . . . . ?
N1 B1 B6 B5 106.29(18) . . . . ?
B2 B1 B6 B5 -138.13(14) . . . . ?
B3 B1 B6 B5 -100.90(14) . . . . ?
B4 B1 B6 B5 -36.92(13) . . . . ?
B11 B2 B6 B1 -137.73(14) . . . . ?
B7 B2 B6 B1 -100.18(14) . . . . ?
B3 B2 B6 B1 -36.96(13) . . . . ?
B1 B2 B6 B10 99.94(14) . . . . ?
B11 B2 B6 B10 -37.79(13) . . . . ?
B7 B2 B6 B10 -0.24(18) . . . . ?
B3 B2 B6 B10 62.98(16) . . . . ?
B1 B2 B6 B11 137.73(14) . . . . ?
B7 B2 B6 B11 37.55(13) . . . . ?
B3 B2 B6 B11 100.77(14) . . . . ?
B1 B2 B6 B5 37.25(12) . . . . ?
B11 B2 B6 B5 -100.48(14) . . . . ?
B7 B2 B6 B5 -62.93(16) . . . . ?
B3 B2 B6 B5 0.29(17) . . . . ?
B10 B5 B6 B1 137.68(14) . . . . ?
B9 B5 B6 B1 100.05(15) . . . . ?
B4 B5 B6 B1 36.68(13) . . . . ?
B9 B5 B6 B10 -37.63(13) . . . . ?
B1 B5 B6 B10 -137.68(14) . . . . ?
B4 B5 B6 B10 -101.00(15) . . . . ?
B10 B5 B6 B11 37.66(13) . . . . ?
B9 B5 B6 B11 0.03(18) . . . . ?
B1 B5 B6 B11 -100.02(15) . . . . ?
B4 B5 B6 B11 -63.33(16) . . . . ?
B10 B5 B6 B2 100.51(14) . . . . ?
B9 B5 B6 B2 62.88(16) . . . . ?
B1 B5 B6 B2 -37.17(12) . . . . ?
B4 B5 B6 B2 -0.49(17) . . . . ?
B1 B3 B7 B2 -37.67(13) . . . . ?
B4 B3 B7 B2 -101.07(15) . . . . ?
B8 B3 B7 B2 -138.24(15) . . . . ?
B2 B3 B7 B12 100.72(15) . . . . ?
B1 B3 B7 B12 63.05(16) . . . . ?
B4 B3 B7 B12 -0.35(18) . . . . ?
B8 B3 B7 B12 -37.52(13) . . . . ?
B2 B3 B7 B8 138.24(15) . . . . ?
B1 B3 B7 B8 100.57(15) . . . . ?
B4 B3 B7 B8 37.17(13) . . . . ?
B2 B3 B7 B11 37.37(13) . . . . ?
B1 B3 B7 B11 -0.30(17) . . . . ?
B4 B3 B7 B11 -63.70(16) . . . . ?
B8 B3 B7 B11 -100.87(15) . . . . ?
B1 B2 B7 B3 38.09(13) . . . . ?
B11 B2 B7 B3 138.09(15) . . . . ?
B6 B2 B7 B3 100.78(15) . . . . ?
B1 B2 B7 B12 -62.89(17) . . . . ?
B11 B2 B7 B12 37.11(13) . . . . ?
B3 B2 B7 B12 -100.98(15) . . . . ?
B6 B2 B7 B12 -0.20(18) . . . . ?
B1 B2 B7 B8 0.54(19) . . . . ?
B11 B2 B7 B8 100.55(15) . . . . ?
B3 B2 B7 B8 -37.54(13) . . . . ?
B6 B2 B7 B8 63.24(17) . . . . ?
B1 B2 B7 B11 -100.01(15) . . . . ?
B3 B2 B7 B11 -138.09(15) . . . . ?
B6 B2 B7 B11 -37.31(13) . . . . ?
B5 B4 B8 B9 36.96(12) . . . . ?
B3 B4 B8 B9 137.96(14) . . . . ?
B1 B4 B8 B9 99.86(14) . . . . ?
B9 B4 B8 B12 -37.68(13) . . . . ?
B5 B4 B8 B12 -0.72(18) . . . . ?
B3 B4 B8 B12 100.28(15) . . . . ?
B1 B4 B8 B12 62.18(17) . . . . ?
B9 B4 B8 B7 -100.98(15) . . . . ?
B5 B4 B8 B7 -64.02(17) . . . . ?
B3 B4 B8 B7 36.98(13) . . . . ?
B1 B4 B8 B7 -1.12(18) . . . . ?
B9 B4 B8 B3 -137.96(14) . . . . ?
B5 B4 B8 B3 -101.00(14) . . . . ?
B1 B4 B8 B3 -38.10(13) . . . . ?
B3 B7 B8 B9 -100.60(14) . . . . ?
B2 B7 B8 B9 -63.05(17) . . . . ?
B12 B7 B8 B9 37.42(13) . . . . ?
B11 B7 B8 B9 0.25(18) . . . . ?
B3 B7 B8 B12 -138.02(15) . . . . ?
B2 B7 B8 B12 -100.47(15) . . . . ?
B11 B7 B8 B12 -37.16(13) . . . . ?
B3 B7 B8 B4 -37.18(13) . . . . ?
B2 B7 B8 B4 0.36(18) . . . . ?
B12 B7 B8 B4 100.83(15) . . . . ?
B11 B7 B8 B4 63.67(17) . . . . ?
B2 B7 B8 B3 37.55(13) . . . . ?
B12 B7 B8 B3 138.02(15) . . . . ?
B11 B7 B8 B3 100.85(15) . . . . ?
B7 B3 B8 B9 100.87(15) . . . . ?
B2 B3 B8 B9 63.51(17) . . . . ?
B1 B3 B8 B9 0.65(18) . . . . ?
B4 B3 B8 B9 -37.55(13) . . . . ?
B7 B3 B8 B12 37.36(14) . . . . ?
B2 B3 B8 B12 0.01(18) . . . . ?
B1 B3 B8 B12 -62.86(17) . . . . ?
B4 B3 B8 B12 -101.05(15) . . . . ?
B7 B3 B8 B4 138.42(15) . . . . ?
B2 B3 B8 B4 101.06(15) . . . . ?
B1 B3 B8 B4 38.20(12) . . . . ?
B2 B3 B8 B7 -37.36(13) . . . . ?
B1 B3 B8 B7 -100.22(15) . . . . ?
B4 B3 B8 B7 -138.42(15) . . . . ?
B12 B8 B9 B5 100.45(14) . . . . ?
B4 B8 B9 B5 -37.46(13) . . . . ?
B7 B8 B9 B5 63.15(16) . . . . ?
B3 B8 B9 B5 0.12(18) . . . . ?
B12 B8 B9 B4 137.91(14) . . . . ?
B7 B8 B9 B4 100.61(14) . . . . ?
B3 B8 B9 B4 37.59(13) . . . . ?
B4 B8 B9 B12 -137.91(14) . . . . ?
B7 B8 B9 B12 -37.30(13) . . . . ?
B3 B8 B9 B12 -100.33(14) . . . . ?
B12 B8 B9 B10 37.28(13) . . . . ?
B4 B8 B9 B10 -100.64(14) . . . . ?
B7 B8 B9 B10 -0.02(18) . . . . ?
B3 B8 B9 B10 -63.05(17) . . . . ?
B10 B5 B9 B8 -100.59(15) . . . . ?
B1 B5 B9 B8 -0.85(17) . . . . ?
B4 B5 B9 B8 37.45(13) . . . . ?
B6 B5 B9 B8 -63.39(17) . . . . ?
B10 B5 B9 B4 -138.04(15) . . . . ?
B1 B5 B9 B4 -38.30(12) . . . . ?
B6 B5 B9 B4 -100.84(15) . . . . ?
B10 B5 B9 B12 -36.85(13) . . . . ?
B1 B5 B9 B12 62.89(17) . . . . ?
B4 B5 B9 B12 101.19(15) . . . . ?
B6 B5 B9 B12 0.35(18) . . . . ?
B1 B5 B9 B10 99.74(14) . . . . ?
B4 B5 B9 B10 138.04(15) . . . . ?
B6 B5 B9 B10 37.20(13) . . . . ?
B5 B4 B9 B8 -138.47(14) . . . . ?
B3 B4 B9 B8 -37.51(13) . . . . ?
B1 B4 B9 B8 -100.57(14) . . . . ?
B8 B4 B9 B5 138.47(14) . . . . ?
B3 B4 B9 B5 100.95(14) . . . . ?
B1 B4 B9 B5 37.89(13) . . . . ?
B8 B4 B9 B12 37.75(13) . . . . ?
B5 B4 B9 B12 -100.72(14) . . . . ?
B3 B4 B9 B12 0.23(18) . . . . ?
B1 B4 B9 B12 -62.82(17) . . . . ?
B8 B4 B9 B10 101.17(15) . . . . ?
B5 B4 B9 B10 -37.30(13) . . . . ?
B3 B4 B9 B10 63.65(17) . . . . ?
B1 B4 B9 B10 0.60(18) . . . . ?
B9 B5 B10 B6 138.20(15) . . . . ?
B1 B5 B10 B6 37.17(13) . . . . ?
B4 B5 B10 B6 100.67(15) . . . . ?
B9 B5 B10 B11 100.33(15) . . . . ?
B1 B5 B10 B11 -0.70(17) . . . . ?
B4 B5 B10 B11 62.79(16) . . . . ?
B6 B5 B10 B11 -37.88(13) . . . . ?
B9 B5 B10 B12 36.82(13) . . . . ?
B1 B5 B10 B12 -64.21(16) . . . . ?
B4 B5 B10 B12 -0.71(18) . . . . ?
B6 B5 B10 B12 -101.38(15) . . . . ?
B1 B5 B10 B9 -101.03(14) . . . . ?
B4 B5 B10 B9 -37.54(13) . . . . ?
B6 B5 B10 B9 -138.20(15) . . . . ?
B1 B6 B10 B5 -37.53(13) . . . . ?
B11 B6 B10 B5 -137.87(14) . . . . ?
B2 B6 B10 B5 -100.37(14) . . . . ?
B1 B6 B10 B11 100.33(15) . . . . ?
B2 B6 B10 B11 37.50(13) . . . . ?
B5 B6 B10 B11 137.87(14) . . . . ?
B1 B6 B10 B12 63.42(17) . . . . ?
B11 B6 B10 B12 -36.92(13) . . . . ?
B2 B6 B10 B12 0.58(18) . . . . ?
B5 B6 B10 B12 100.95(15) . . . . ?
B1 B6 B10 B9 -0.06(18) . . . . ?
B11 B6 B10 B9 -100.39(15) . . . . ?
B2 B6 B10 B9 -62.89(17) . . . . ?
B5 B6 B10 B9 37.47(13) . . . . ?
B8 B9 B10 B5 101.42(15) . . . . ?
B4 B9 B10 B5 37.63(13) . . . . ?
B12 B9 B10 B5 138.78(14) . . . . ?
B8 B9 B10 B6 63.45(17) . . . . ?
B5 B9 B10 B6 -37.97(13) . . . . ?
B4 B9 B10 B6 -0.34(19) . . . . ?
B12 B9 B10 B6 100.81(15) . . . . ?
B8 B9 B10 B11 -0.21(18) . . . . ?
B5 B9 B10 B11 -101.63(15) . . . . ?
B4 B9 B10 B11 -64.00(17) . . . . ?
B12 B9 B10 B11 37.15(13) . . . . ?
B8 B9 B10 B12 -37.36(13) . . . . ?
B5 B9 B10 B12 -138.78(14) . . . . ?
B4 B9 B10 B12 -101.15(15) . . . . ?
B1 B2 B11 B6 -37.27(12) . . . . ?
B7 B2 B11 B6 -138.17(14) . . . . ?
B3 B2 B11 B6 -100.80(15) . . . . ?
B1 B2 B11 B12 63.80(17) . . . . ?
B7 B2 B11 B12 -37.10(13) . . . . ?
B3 B2 B11 B12 0.27(18) . . . . ?
B6 B2 B11 B12 101.06(15) . . . . ?
B1 B2 B11 B10 0.33(17) . . . . ?
B7 B2 B11 B10 -100.57(14) . . . . ?
B3 B2 B11 B10 -63.20(17) . . . . ?
B6 B2 B11 B10 37.60(13) . . . . ?
B1 B2 B11 B7 100.90(14) . . . . ?
B3 B2 B11 B7 37.37(13) . . . . ?
B6 B2 B11 B7 138.17(14) . . . . ?
B1 B6 B11 B2 37.41(12) . . . . ?
B10 B6 B11 B2 137.74(14) . . . . ?
B5 B6 B11 B2 100.43(14) . . . . ?
B1 B6 B11 B12 -63.42(17) . . . . ?
B10 B6 B11 B12 36.90(13) . . . . ?
B2 B6 B11 B12 -100.83(15) . . . . ?
B5 B6 B11 B12 -0.40(18) . . . . ?
B1 B6 B11 B10 -100.32(14) . . . . ?
B2 B6 B11 B10 -137.74(14) . . . . ?
B5 B6 B11 B10 -37.31(13) . . . . ?
B1 B6 B11 B7 -0.03(17) . . . . ?
B10 B6 B11 B7 100.30(14) . . . . ?
B2 B6 B11 B7 -37.44(12) . . . . ?
B5 B6 B11 B7 62.99(17) . . . . ?
B5 B10 B11 B2 0.23(18) . . . . ?
B6 B10 B11 B2 -38.03(13) . . . . ?
B12 B10 B11 B2 100.75(14) . . . . ?
B9 B10 B11 B2 63.63(16) . . . . ?
B5 B10 B11 B6 38.27(13) . . . . ?
B12 B10 B11 B6 138.78(14) . . . . ?
B9 B10 B11 B6 101.67(15) . . . . ?
B5 B10 B11 B12 -100.52(15) . . . . ?
B6 B10 B11 B12 -138.78(14) . . . . ?
B9 B10 B11 B12 -37.12(13) . . . . ?
B5 B10 B11 B7 -63.03(16) . . . . ?
B6 B10 B11 B7 -101.30(14) . . . . ?
B12 B10 B11 B7 37.49(13) . . . . ?
B9 B10 B11 B7 0.37(18) . . . . ?
B3 B7 B11 B2 -37.56(13) . . . . ?
B12 B7 B11 B2 -138.42(14) . . . . ?
B8 B7 B11 B2 -101.25(15) . . . . ?
B3 B7 B11 B6 0.21(18) . . . . ?
B2 B7 B11 B6 37.77(13) . . . . ?
B12 B7 B11 B6 -100.66(14) . . . . ?
B8 B7 B11 B6 -63.48(16) . . . . ?
B3 B7 B11 B12 100.86(15) . . . . ?
B2 B7 B11 B12 138.42(14) . . . . ?
B8 B7 B11 B12 37.18(13) . . . . ?
B3 B7 B11 B10 63.30(16) . . . . ?
B2 B7 B11 B10 100.86(14) . . . . ?
B12 B7 B11 B10 -37.56(13) . . . . ?
B8 B7 B11 B10 -0.38(18) . . . . ?
B2 B11 B12 B7 37.11(13) . . . . ?
B6 B11 B12 B7 101.21(15) . . . . ?
B10 B11 B12 B7 137.94(14) . . . . ?
B2 B11 B12 B9 -63.48(17) . . . . ?
B6 B11 B12 B9 0.62(18) . . . . ?
B10 B11 B12 B9 37.35(13) . . . . ?
B7 B11 B12 B9 -100.59(15) . . . . ?
B2 B11 B12 B8 -0.26(19) . . . . ?
B6 B11 B12 B8 63.84(17) . . . . ?
B10 B11 B12 B8 100.57(15) . . . . ?
B7 B11 B12 B8 -37.37(13) . . . . ?
B2 B11 B12 B10 -100.83(15) . . . . ?
B6 B11 B12 B10 -36.73(13) . . . . ?
B7 B11 B12 B10 -137.94(14) . . . . ?
B3 B7 B12 B11 -100.75(15) . . . . ?
B2 B7 B12 B11 -37.07(13) . . . . ?
B8 B7 B12 B11 -138.39(14) . . . . ?
B3 B7 B12 B9 0.49(18) . . . . ?
B2 B7 B12 B9 64.18(17) . . . . ?
B8 B7 B12 B9 -37.15(13) . . . . ?
B11 B7 B12 B9 101.25(15) . . . . ?
B3 B7 B12 B8 37.64(13) . . . . ?
B2 B7 B12 B8 101.33(15) . . . . ?
B11 B7 B12 B8 138.39(14) . . . . ?
B3 B7 B12 B10 -63.13(17) . . . . ?
B2 B7 B12 B10 0.56(18) . . . . ?
B8 B7 B12 B10 -100.77(15) . . . . ?
B11 B7 B12 B10 37.62(13) . . . . ?
B8 B9 B12 B11 101.06(15) . . . . ?
B5 B9 B12 B11 -0.60(19) . . . . ?
B4 B9 B12 B11 63.25(17) . . . . ?
B10 B9 B12 B11 -37.29(13) . . . . ?
B8 B9 B12 B7 37.36(13) . . . . ?
B5 B9 B12 B7 -64.30(17) . . . . ?
B4 B9 B12 B7 -0.45(18) . . . . ?
B10 B9 B12 B7 -100.99(15) . . . . ?
B5 B9 B12 B8 -101.66(15) . . . . ?
B4 B9 B12 B8 -37.81(13) . . . . ?
B10 B9 B12 B8 -138.35(14) . . . . ?
B8 B9 B12 B10 138.35(14) . . . . ?
B5 B9 B12 B10 36.69(13) . . . . ?
B4 B9 B12 B10 100.53(14) . . . . ?
B9 B8 B12 B11 -100.86(15) . . . . ?
B4 B8 B12 B11 -63.25(17) . . . . ?
B7 B8 B12 B11 37.40(13) . . . . ?
B3 B8 B12 B11 0.16(19) . . . . ?
B9 B8 B12 B7 -138.25(14) . . . . ?
B4 B8 B12 B7 -100.65(14) . . . . ?
B3 B8 B12 B7 -37.24(13) . . . . ?
B4 B8 B12 B9 37.60(13) . . . . ?
B7 B8 B12 B9 138.25(14) . . . . ?
B3 B8 B12 B9 101.02(15) . . . . ?
B9 B8 B12 B10 -37.32(13) . . . . ?
B4 B8 B12 B10 0.29(18) . . . . ?
B7 B8 B12 B10 100.94(15) . . . . ?
B3 B8 B12 B10 63.70(17) . . . . ?
B5 B10 B12 B11 101.57(15) . . . . ?
B6 B10 B12 B11 36.99(13) . . . . ?
B9 B10 B12 B11 138.39(14) . . . . ?
B5 B10 B12 B7 63.87(17) . . . . ?
B6 B10 B12 B7 -0.71(18) . . . . ?
B11 B10 B12 B7 -37.70(13) . . . . ?
B9 B10 B12 B7 100.69(15) . . . . ?
B5 B10 B12 B9 -36.83(13) . . . . ?
B6 B10 B12 B9 -101.40(15) . . . . ?
B11 B10 B12 B9 -138.39(14) . . . . ?
B5 B10 B12 B8 0.26(18) . . . . ?
B6 B10 B12 B8 -64.31(17) . . . . ?
B11 B10 B12 B8 -101.31(15) . . . . ?
B9 B10 B12 B8 37.09(13) . . . . ?
C3C N1C C1C C2C 64.3(2) . . . . ?
C5C N1C C1C C2C -171.80(16) . . . . ?
C1C N1C C3C C4C -172.52(16) . . . . ?
C5C N1C C3C C4C 63.7(2) . . . . ?
C1C N1C C5C C6C 65.2(2) . . . . ?
C3C N1C C5C C6C -170.92(17) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2120233'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev'
;Nesmeyanov Insititute of organoelement compounds
Russia
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_a                   
;
PROBLEM: Short Intra D-H..H-X       H1N      ..H6A              1.77 Ang.
RESPONSE: The H1N, H6A, and H6B atoms were found in the difference Fourier 
synthesis. The free refinement of their isotropic displacement parameters 
and populations resulted in reasonable values. Probably, the short 
H1N...H6A separation is the consequence of strong intramolecular 
dihydrogen bond that agrees well with the formal positive charge of the
H1N atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C6 H23 B12 N2 O, C4 H9 N O, C4 H10 N O, C3 H6 O'
_chemical_formula_sum            'C17 H48 B12 N4 O4'
_chemical_formula_weight         502.31

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5596(2)
_cell_length_b                   21.4218(4)
_cell_length_c                   15.3224(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2185(8)
_cell_angle_gamma                90
_cell_volume                     2805.11(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    818
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57615
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         30.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8215
_reflns_number_gt                5806
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0851P)²+0.0673P] 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         8215
_refine_ls_number_parameters     420
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_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 0.76986(13) 1.01370(4) 0.01349(6) 0.0341(2) Uani 1 1 d . . . . .
N1 N 0.67814(10) 0.84604(4) 0.23109(6) 0.01731(17) Uani 1 1 d . . . . .
N2 N 0.70322(10) 0.90172(4) 0.10318(6) 0.01721(17) Uani 1 1 d . . . . .
C1 C 0.67483(10) 0.84836(5) 0.14507(7) 0.01516(18) Uani 1 1 d . . . . .
C2 C 0.64116(13) 0.79102(5) 0.09257(7) 0.0204(2) Uani 1 1 d . . . . .
H2A H 0.7255 0.7841 0.0530 0.031 Uiso 1 1 calc R U . . .
H2B H 0.5418 0.7961 0.0584 0.031 Uiso 1 1 calc R U . . .
H2C H 0.6340 0.7551 0.1318 0.031 Uiso 1 1 calc R U . . .
C3 C 0.66765(16) 0.90831(6) 0.00859(7) 0.0271(2) Uani 1 1 d . . . . .
H3A H 0.5581 0.9224 -0.0022 0.032 Uiso 1 1 calc R U . . .
H3B H 0.6790 0.8674 -0.0203 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7770(2) 0.95495(6) -0.02930(9) 0.0382(3) Uani 1 1 d . . . . .
H4A H 0.8854 0.9388 -0.0233 0.046 Uiso 1 1 calc R U . . .
H4B H 0.7487 0.9604 -0.0924 0.046 Uiso 1 1 calc R U . . .
C5 C 0.82282(15) 1.00593(6) 0.10170(8) 0.0282(2) Uani 1 1 d . . . . .
H5A H 0.8237 1.0470 0.1314 0.034 Uiso 1 1 calc R U . . .
H5B H 0.9315 0.9899 0.1042 0.034 Uiso 1 1 calc R U . . .
C6 C 0.72131(14) 0.96151(5) 0.14945(7) 0.0227(2) Uani 1 1 d . . . . .
B1 B 0.63632(12) 0.79541(6) 0.29631(7) 0.0161(2) Uani 1 1 d . . . . .
B2 B 0.78049(13) 0.76223(6) 0.37223(8) 0.0196(2) Uani 1 1 d . . . . .
H2 H 0.9079(16) 0.7706(7) 0.3663(9) 0.027(4) Uiso 1 1 d . . . . .
B3 B 0.64549(13) 0.81917(6) 0.40731(8) 0.0189(2) Uani 1 1 d . . . . .
H3 H 0.6863(15) 0.8674(7) 0.4235(9) 0.024(4) Uiso 1 1 d . . . . .
B4 B 0.45978(13) 0.80662(6) 0.35187(7) 0.0169(2) Uani 1 1 d . . . . .
H4 H 0.3806(16) 0.8476(7) 0.3353(9) 0.026(4) Uiso 1 1 d . . . . .
B5 B 0.47922(12) 0.74189(6) 0.28031(7) 0.0156(2) Uani 1 1 d . . . . .
H5 H 0.4101(15) 0.7405(6) 0.2153(9) 0.019(3) Uiso 1 1 d . . . . .
B6 B 0.67810(12) 0.71430(6) 0.29310(8) 0.0167(2) Uani 1 1 d . . . . .
H6 H 0.7415(16) 0.6927(7) 0.2374(9) 0.027(4) Uiso 1 1 d . . . . .
B7 B 0.69088(14) 0.75239(6) 0.47336(8) 0.0202(2) Uani 1 1 d . . . . .
H7 H 0.7620(14) 0.7583(6) 0.5394(8) 0.017(3) Uiso 1 1 d . . . . .
B8 B 0.49416(13) 0.77955(6) 0.46058(8) 0.0194(2) Uani 1 1 d . . . . .
H8 H 0.4331(15) 0.8011(6) 0.5170(9) 0.018(3) Uiso 1 1 d . . . . .
B9 B 0.39122(12) 0.73173(6) 0.38179(8) 0.0174(2) Uani 1 1 d . . . . .
H9 H 0.2625(15) 0.7216(6) 0.3869(9) 0.021(3) Uiso 1 1 d . . . . .
B10 B 0.52525(12) 0.67505(6) 0.34547(8) 0.0169(2) Uani 1 1 d . . . . .
H10 H 0.4848(15) 0.6274(6) 0.3241(8) 0.017(3) Uiso 1 1 d . . . . .
B11 B 0.71127(13) 0.68746(6) 0.40271(8) 0.0193(2) Uani 1 1 d . . . . .
H11 H 0.7933(16) 0.6478(7) 0.4194(9) 0.026(4) Uiso 1 1 d . . . . .
B12 B 0.53356(13) 0.69833(6) 0.45719(8) 0.0188(2) Uani 1 1 d . . . . .
H12 H 0.5047(15) 0.6664(7) 0.5104(9) 0.024(3) Uiso 1 1 d . . . . .
O1A O 0.02425(14) 0.54593(6) 0.23901(8) 0.0528(3) Uani 1 1 d . . . . .
N1A N 0.16237(14) 0.61961(5) 0.11062(7) 0.0301(2) Uani 1 1 d . . . . .
H1NA H 0.285(3) 0.6148(9) 0.1216(13) 0.067(6) Uiso 1 1 d . . . . .
H1NB H 0.148(2) 0.6440(8) 0.0668(11) 0.044(5) Uiso 1 1 d . . . . .
C1A C 0.09139(18) 0.55800(7) 0.08810(10) 0.0387(3) Uani 1 1 d . . . . .
H1AA H 0.1486 0.5380 0.0412 0.046 Uiso 1 1 calc R U . . .
H1AB H -0.0191 0.5636 0.0668 0.046 Uiso 1 1 calc R U . . .
C2A C 0.0999(2) 0.51717(8) 0.16871(12) 0.0537(5) Uani 1 1 d . . . . .
H2AA H 0.0493 0.4765 0.1547 0.064 Uiso 1 1 calc R U . . .
H2AB H 0.2109 0.5091 0.1869 0.064 Uiso 1 1 calc R U . . .
C3A C 0.0980(2) 0.60333(9) 0.26252(10) 0.0474(4) Uani 1 1 d . . . . .
H3AA H 0.2087 0.5955 0.2815 0.057 Uiso 1 1 calc R U . . .
H3AB H 0.0456 0.6220 0.3123 0.057 Uiso 1 1 calc R U . . .
C4A C 0.09089(17) 0.64839(7) 0.18701(8) 0.0349(3) Uani 1 1 d . . . . .
H4AA H -0.0194 0.6594 0.1713 0.042 Uiso 1 1 calc R U . . .
H4AB H 0.1478 0.6871 0.2040 0.042 Uiso 1 1 calc R U . . .
O1S O 0.43210(16) 0.42731(6) 0.26058(9) 0.0663(4) Uani 1 1 d . U . . .
C1S C 0.36529(15) 0.38481(7) 0.29527(9) 0.0319(3) Uani 1 1 d . . . . .
C2S C 0.22385(16) 0.39502(7) 0.34639(9) 0.0373(3) Uani 1 1 d . . . . .
H2SA H 0.1756 0.4351 0.3297 0.056 Uiso 1 1 calc R U . . .
H2SB H 0.2546 0.3954 0.4090 0.056 Uiso 1 1 calc R U . . .
H2SC H 0.1486 0.3612 0.3340 0.056 Uiso 1 1 calc R U . . .
C3S C 0.41961(12) 0.31909(7) 0.28936(8) 0.0288(3) Uani 1 1 d . . . . .
H3SA H 0.5249 0.3183 0.2673 0.043 Uiso 1 1 calc R U . . .
H3SB H 0.3477 0.2958 0.2494 0.043 Uiso 1 1 calc R U . . .
H3SC H 0.4221 0.2999 0.3475 0.043 Uiso 1 1 calc R U . . .
N1B N 0.47999(16) 0.61269(5) 0.12984(7) 0.0334(3) Uani 1 1 d . . . . .
H1NC H 0.511(2) 0.6395(9) 0.1694(12) 0.050(5) Uiso 1 1 d . . . . .
C1B C 0.5083(2) 0.54575(11) 0.15122(15) 0.0208(3) Uani 0.5 1 d . . P A 1
H1BA H 0.4389 0.5187 0.1137 0.025 Uiso 0.5 1 calc R U P A 1
H1BB H 0.4886 0.5373 0.2132 0.025 Uiso 0.5 1 calc R U P A 1
C2B C 0.6789(2) 0.53392(11) 0.13406(15) 0.0234(3) Uani 0.5 1 d . . P A 1
H2BA H 0.7461 0.5601 0.1740 0.028 Uiso 0.5 1 calc R U P A 1
H2BB H 0.7044 0.4896 0.1466 0.028 Uiso 0.5 1 calc R U P A 1
C3B C 0.6739(2) 0.61113(11) 0.02515(15) 0.0235(3) Uani 0.5 1 d . . P A 1
H3BA H 0.6953 0.6191 -0.0367 0.028 Uiso 0.5 1 calc R U P A 1
H3BB H 0.7417 0.6391 0.0621 0.028 Uiso 0.5 1 calc R U P A 1
C4B C 0.5039(2) 0.62569(11) 0.03916(14) 0.0198(3) Uani 0.5 1 d . . P A 1
H4BA H 0.4810 0.6701 0.0257 0.024 Uiso 0.5 1 calc R U P A 1
H4BB H 0.4343 0.5993 0.0008 0.024 Uiso 0.5 1 calc R U P A 1
O1B O 0.7113(3) 0.54769(11) 0.04627(15) 0.0237(3) Uani 0.5 1 d . U P A 1
C2B' C 0.5936(2) 0.51113(11) 0.09964(15) 0.0234(3) Uani 0.5 1 d . . P A 2
H2BC H 0.6504 0.4743 0.1242 0.028 Uiso 0.5 1 calc R U P A 2
H2BD H 0.4861 0.4979 0.0809 0.028 Uiso 0.5 1 calc R U P A 2
C3B' C 0.5847(2) 0.58618(11) -0.01171(16) 0.0235(3) Uani 0.5 1 d . . P A 2
H3BC H 0.4774 0.5725 -0.0302 0.028 Uiso 0.5 1 calc R U P A 2
H3BD H 0.6358 0.6014 -0.0640 0.028 Uiso 0.5 1 calc R U P A 2
C4B' C 0.5769(2) 0.63798(11) 0.05344(15) 0.0198(3) Uani 0.5 1 d . . P A 2
H4BC H 0.5249 0.6750 0.0262 0.024 Uiso 0.5 1 calc R U P A 2
H4BD H 0.6834 0.6501 0.0757 0.024 Uiso 0.5 1 calc R U P A 2
C1B' C 0.5865(2) 0.56062(11) 0.16861(14) 0.0208(3) Uani 0.5 1 d . . P A 2
H1BC H 0.6925 0.5771 0.1841 0.025 Uiso 0.5 1 calc R U P A 2
H1BD H 0.5430 0.5433 0.2220 0.025 Uiso 0.5 1 calc R U P A 2
O1B' O 0.6716(3) 0.53402(11) 0.02537(15) 0.0237(3) Uani 0.5 1 d . . P A 2
H6B H 0.6193(16) 0.9799(7) 0.1553(9) 0.029(4) Uiso 1 1 d . . . . .
H1N H 0.708(2) 0.8842(9) 0.2566(11) 0.048(5) Uiso 1 1 d . . . . .
H6A H 0.7739(19) 0.9535(8) 0.2084(11) 0.043(5) Uiso 1 1 d . . . . .


_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 C5 1.4111(14) . ?
O1 C4 1.4220(15) . ?
N1 C1 1.3177(13) . ?
N1 B1 1.5309(15) . ?
N1 H1N 0.936(18) . ?
N2 C1 1.3400(13) . ?
N2 C6 1.4678(14) . ?
N2 C3 1.4709(14) . ?
C1 C2 1.4876(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.5073(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5058(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6B 0.966(14) . ?
C6 H6A 1.002(17) . ?
B1 B3 1.7728(17) . ?
B1 B5 1.7736(16) . ?
B1 B6 1.7752(17) . ?
B1 B4 1.7917(16) . ?
B1 B2 1.7944(16) . ?
B2 B11 1.7792(18) . ?
B2 B7 1.7797(18) . ?
B2 B6 1.7813(17) . ?
B2 B3 1.7838(18) . ?
B2 H2 1.114(14) . ?
B3 B4 1.7802(17) . ?
B3 B7 1.7824(18) . ?
B3 B8 1.7842(17) . ?
B3 H3 1.113(14) . ?
B4 B8 1.7728(17) . ?
B4 B9 1.7774(17) . ?
B4 B5 1.7814(17) . ?
B4 H4 1.130(14) . ?
B5 B10 1.7771(17) . ?
B5 B9 1.7788(16) . ?
B5 B6 1.8023(15) . ?
B5 H5 1.130(14) . ?
B6 B11 1.7827(17) . ?
B6 B10 1.7834(16) . ?
B6 H6 1.136(14) . ?
B7 B11 1.7772(19) . ?
B7 B8 1.7818(17) . ?
B7 B12 1.7828(17) . ?
B7 H7 1.158(13) . ?
B8 B12 1.7735(19) . ?
B8 B9 1.7787(17) . ?
B8 H8 1.134(13) . ?
B9 B10 1.7810(17) . ?
B9 B12 1.7812(17) . ?
B9 H9 1.130(13) . ?
B10 B12 1.7806(17) . ?
B10 B11 1.7940(17) . ?
B10 H10 1.120(13) . ?
B11 B12 1.7910(17) . ?
B11 H11 1.123(14) . ?
B12 H12 1.103(14) . ?
O1A C3A 1.419(2) . ?
O1A C2A 1.427(2) . ?
N1A C4A 1.4849(18) . ?
N1A C1A 1.4854(18) . ?
N1A H1NA 1.06(2) . ?
N1A H1NB 0.855(17) . ?
C1A C2A 1.512(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.505(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1S C1S 1.2134(16) . ?
C1S C3S 1.487(2) . ?
C1S C2S 1.495(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N1B C4B 1.443(2) . ?
N1B C1B 1.488(2) . ?
N1B C1B' 1.539(2) . ?
N1B C4B' 1.569(2) . ?
N1B H1NC 0.867(18) . ?
C1B C2B 1.520(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B O1B 1.420(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B O1B 1.429(3) . ?
C3B C4B 1.516(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C2B' O1B' 1.437(3) . ?
C2B' C1B' 1.501(3) . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C3B' O1B' 1.441(3) . ?
C3B' C4B' 1.497(3) . ?
C3B' H3BC 0.9900 . ?
C3B' H3BD 0.9900 . ?
C4B' H4BC 0.9900 . ?
C4B' H4BD 0.9900 . ?
C1B' H1BC 0.9900 . ?
C1B' H1BD 0.9900 . ?

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 O1 C4 108.51(10) . . ?
C1 N1 B1 133.39(9) . . ?
C1 N1 H1N 112.0(11) . . ?
B1 N1 H1N 114.6(11) . . ?
C1 N2 C6 122.01(9) . . ?
C1 N2 C3 121.39(9) . . ?
C6 N2 C3 113.74(9) . . ?
N1 C1 N2 121.13(10) . . ?
N1 C1 C2 120.16(9) . . ?
N2 C1 C2 118.70(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 110.15(10) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O1 C4 C3 111.43(11) . . ?
O1 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
O1 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O1 C5 C6 112.14(10) . . ?
O1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
O1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 C5 111.40(9) . . ?
N2 C6 H6B 109.2(9) . . ?
C5 C6 H6B 109.7(9) . . ?
N2 C6 H6A 108.4(10) . . ?
C5 C6 H6A 107.8(10) . . ?
H6B C6 H6A 110.4(12) . . ?
N1 B1 B3 115.05(9) . . ?
N1 B1 B5 124.82(8) . . ?
B3 B1 B5 108.10(8) . . ?
N1 B1 B6 128.35(9) . . ?
B3 B1 B6 108.03(8) . . ?
B5 B1 B6 61.04(6) . . ?
N1 B1 B4 116.71(9) . . ?
B3 B1 B4 59.92(7) . . ?
B5 B1 B4 59.95(6) . . ?
B6 B1 B4 108.72(8) . . ?
N1 B1 B2 121.76(8) . . ?
B3 B1 B2 60.00(7) . . ?
B5 B1 B2 108.79(8) . . ?
B6 B1 B2 59.87(7) . . ?
B4 B1 B2 108.23(8) . . ?
B11 B2 B7 59.92(7) . . ?
B11 B2 B6 60.09(7) . . ?
B7 B2 B6 107.74(8) . . ?
B11 B2 B3 107.79(8) . . ?
B7 B2 B3 60.03(7) . . ?
B6 B2 B3 107.28(8) . . ?
B11 B2 B1 107.44(8) . . ?
B7 B2 B1 107.27(8) . . ?
B6 B2 B1 59.53(6) . . ?
B3 B2 B1 59.40(6) . . ?
B11 B2 H2 120.6(8) . . ?
B7 B2 H2 124.2(8) . . ?
B6 B2 H2 118.9(7) . . ?
B3 B2 H2 124.6(7) . . ?
B1 B2 H2 121.6(8) . . ?
B1 B3 B4 60.57(6) . . ?
B1 B3 B7 108.10(9) . . ?
B4 B3 B7 108.06(8) . . ?
B1 B3 B2 60.60(7) . . ?
B4 B3 B2 109.22(9) . . ?
B7 B3 B2 59.87(7) . . ?
B1 B3 B8 107.95(8) . . ?
B4 B3 B8 59.65(6) . . ?
B7 B3 B8 59.95(7) . . ?
B2 B3 B8 108.17(9) . . ?
B1 B3 H3 118.4(7) . . ?
B4 B3 H3 120.4(7) . . ?
B7 B3 H3 124.2(7) . . ?
B2 B3 H3 120.0(7) . . ?
B8 B3 H3 124.5(7) . . ?
B8 B4 B9 60.14(7) . . ?
B8 B4 B3 60.29(7) . . ?
B9 B4 B3 108.19(8) . . ?
B8 B4 B5 107.90(8) . . ?
B9 B4 B5 59.98(7) . . ?
B3 B4 B5 107.43(8) . . ?
B8 B4 B1 107.62(8) . . ?
B9 B4 B1 107.52(8) . . ?
B3 B4 B1 59.51(6) . . ?
B5 B4 B1 59.52(6) . . ?
B8 B4 H4 122.1(7) . . ?
B9 B4 H4 123.9(7) . . ?
B3 B4 H4 119.9(7) . . ?
B5 B4 H4 122.8(7) . . ?
B1 B4 H4 120.6(7) . . ?
B1 B5 B10 107.50(8) . . ?
B1 B5 B9 108.26(8) . . ?
B10 B5 B9 60.11(6) . . ?
B1 B5 B4 60.53(6) . . ?
B10 B5 B4 107.87(8) . . ?
B9 B5 B4 59.90(7) . . ?
B1 B5 B6 59.53(6) . . ?
B10 B5 B6 59.76(6) . . ?
B9 B5 B6 107.97(8) . . ?
B4 B5 B6 107.98(8) . . ?
B1 B5 H5 119.6(7) . . ?
B10 B5 H5 124.3(7) . . ?
B9 B5 H5 122.7(6) . . ?
B4 B5 H5 120.0(7) . . ?
B6 B5 H5 122.2(7) . . ?
B1 B6 B2 60.60(7) . . ?
B1 B6 B11 108.13(8) . . ?
B2 B6 B11 59.90(7) . . ?
B1 B6 B10 107.15(8) . . ?
B2 B6 B10 108.11(8) . . ?
B11 B6 B10 60.41(7) . . ?
B1 B6 B5 59.43(6) . . ?
B2 B6 B5 108.09(8) . . ?
B11 B6 B5 107.92(8) . . ?
B10 B6 B5 59.42(6) . . ?
B1 B6 H6 121.7(7) . . ?
B2 B6 H6 120.6(7) . . ?
B11 B6 H6 121.3(7) . . ?
B10 B6 H6 122.6(7) . . ?
B5 B6 H6 122.7(7) . . ?
B11 B7 B2 60.03(7) . . ?
B11 B7 B8 108.25(8) . . ?
B2 B7 B8 108.45(8) . . ?
B11 B7 B3 107.94(9) . . ?
B2 B7 B3 60.10(7) . . ?
B8 B7 B3 60.08(7) . . ?
B11 B7 B12 60.41(7) . . ?
B2 B7 B12 108.36(9) . . ?
B8 B7 B12 59.67(7) . . ?
B3 B7 B12 107.67(8) . . ?
B11 B7 H7 123.5(7) . . ?
B2 B7 H7 121.1(6) . . ?
B8 B7 H7 120.5(6) . . ?
B3 B7 H7 119.8(7) . . ?
B12 B7 H7 123.2(6) . . ?
B4 B8 B12 108.37(8) . . ?
B4 B8 B9 60.06(7) . . ?
B12 B8 B9 60.19(7) . . ?
B4 B8 B7 108.42(8) . . ?
B12 B8 B7 60.19(7) . . ?
B9 B8 B7 108.40(9) . . ?
B4 B8 B3 60.06(7) . . ?
B12 B8 B3 108.01(8) . . ?
B9 B8 B3 107.95(8) . . ?
B7 B8 B3 59.98(7) . . ?
B4 B8 H8 121.6(7) . . ?
B12 B8 H8 121.3(7) . . ?
B9 B8 H8 121.4(7) . . ?
B7 B8 H8 121.5(7) . . ?
B3 B8 H8 122.2(7) . . ?
B4 B9 B8 59.80(7) . . ?
B4 B9 B5 60.12(6) . . ?
B8 B9 B5 107.75(8) . . ?
B4 B9 B10 107.88(8) . . ?
B8 B9 B10 107.55(8) . . ?
B5 B9 B10 59.90(6) . . ?
B4 B9 B12 107.82(8) . . ?
B8 B9 B12 59.76(7) . . ?
B5 B9 B12 107.95(8) . . ?
B10 B9 B12 59.98(6) . . ?
B4 B9 H9 121.9(7) . . ?
B8 B9 H9 120.8(7) . . ?
B5 B9 H9 123.1(7) . . ?
B10 B9 H9 122.6(7) . . ?
B12 B9 H9 120.8(7) . . ?
B5 B10 B12 108.06(9) . . ?
B5 B10 B9 59.99(7) . . ?
B12 B10 B9 60.01(7) . . ?
B5 B10 B6 60.82(6) . . ?
B12 B10 B6 108.05(8) . . ?
B9 B10 B6 108.72(8) . . ?
B5 B10 B11 108.54(8) . . ?
B12 B10 B11 60.14(7) . . ?
B9 B10 B11 108.41(9) . . ?
B6 B10 B11 59.78(6) . . ?
B5 B10 H10 121.0(7) . . ?
B12 B10 H10 122.1(7) . . ?
B9 B10 H10 121.2(6) . . ?
B6 B10 H10 121.4(6) . . ?
B11 B10 H10 121.9(7) . . ?
B7 B11 B2 60.06(7) . . ?
B7 B11 B6 107.79(9) . . ?
B2 B11 B6 60.01(7) . . ?
B7 B11 B12 59.95(7) . . ?
B2 B11 B12 108.02(9) . . ?
B6 B11 B12 107.62(8) . . ?
B7 B11 B10 107.40(8) . . ?
B2 B11 B10 107.73(8) . . ?
B6 B11 B10 59.82(6) . . ?
B12 B11 B10 59.56(6) . . ?
B7 B11 H11 122.3(7) . . ?
B2 B11 H11 121.9(7) . . ?
B6 B11 H11 121.6(7) . . ?
B12 B11 H11 121.9(7) . . ?
B10 B11 H11 121.7(7) . . ?
B8 B12 B10 107.80(8) . . ?
B8 B12 B9 60.05(7) . . ?
B10 B12 B9 60.00(6) . . ?
B8 B12 B7 60.14(7) . . ?
B10 B12 B7 107.74(8) . . ?
B9 B12 B7 108.25(9) . . ?
B8 B12 B11 108.01(8) . . ?
B10 B12 B11 60.30(7) . . ?
B9 B12 B11 108.53(8) . . ?
B7 B12 B11 59.64(7) . . ?
B8 B12 H12 122.4(7) . . ?
B10 B12 H12 122.6(8) . . ?
B9 B12 H12 123.7(7) . . ?
B7 B12 H12 119.9(7) . . ?
B11 B12 H12 119.7(7) . . ?
C3A O1A C2A 110.59(12) . . ?
C4A N1A C1A 111.75(11) . . ?
C4A N1A H1NA 111.3(11) . . ?
C1A N1A H1NA 109.9(11) . . ?
C4A N1A H1NB 108.4(11) . . ?
C1A N1A H1NB 108.8(12) . . ?
H1NA N1A H1NB 106.5(15) . . ?
N1A C1A C2A 108.91(12) . . ?
N1A C1A H1AA 109.9 . . ?
C2A C1A H1AA 109.9 . . ?
N1A C1A H1AB 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
O1A C2A C1A 111.33(14) . . ?
O1A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
O1A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
O1A C3A C4A 111.24(12) . . ?
O1A C3A H3AA 109.4 . . ?
C4A C3A H3AA 109.4 . . ?
O1A C3A H3AB 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
N1A C4A C3A 109.82(13) . . ?
N1A C4A H4AA 109.7 . . ?
C3A C4A H4AA 109.7 . . ?
N1A C4A H4AB 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
O1S C1S C3S 121.80(14) . . ?
O1S C1S C2S 122.37(15) . . ?
C3S C1S C2S 115.82(11) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4B N1B C1B 111.60(14) . . ?
C1B' N1B C4B' 102.23(13) . . ?
C4B N1B H1NC 119.3(12) . . ?
C1B N1B H1NC 116.4(12) . . ?
C1B' N1B H1NC 93.2(12) . . ?
C4B' N1B H1NC 97.8(12) . . ?
N1B C1B C2B 105.58(17) . . ?
N1B C1B H1BA 110.6 . . ?
C2B C1B H1BA 110.6 . . ?
N1B C1B H1BB 110.6 . . ?
C2B C1B H1BB 110.6 . . ?
H1BA C1B H1BB 108.8 . . ?
O1B C2B C1B 111.73(18) . . ?
O1B C2B H2BA 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
O1B C2B H2BB 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
O1B C3B C4B 111.62(19) . . ?
O1B C3B H3BA 109.3 . . ?
C4B C3B H3BA 109.3 . . ?
O1B C3B H3BB 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
N1B C4B C3B 106.60(17) . . ?
N1B C4B H4BA 110.4 . . ?
C3B C4B H4BA 110.4 . . ?
N1B C4B H4BB 110.4 . . ?
C3B C4B H4BB 110.4 . . ?
H4BA C4B H4BB 108.6 . . ?
C2B O1B C3B 111.0(2) . . ?
O1B' C2B' C1B' 110.8(2) . . ?
O1B' C2B' H2BC 109.5 . . ?
C1B' C2B' H2BC 109.5 . . ?
O1B' C2B' H2BD 109.5 . . ?
C1B' C2B' H2BD 109.5 . . ?
H2BC C2B' H2BD 108.1 . . ?
O1B' C3B' C4B' 110.71(19) . . ?
O1B' C3B' H3BC 109.5 . . ?
C4B' C3B' H3BC 109.5 . . ?
O1B' C3B' H3BD 109.5 . . ?
C4B' C3B' H3BD 109.5 . . ?
H3BC C3B' H3BD 108.1 . . ?
C3B' C4B' N1B 106.69(17) . . ?
C3B' C4B' H4BC 110.4 . . ?
N1B C4B' H4BC 110.4 . . ?
C3B' C4B' H4BD 110.4 . . ?
N1B C4B' H4BD 110.4 . . ?
H4BC C4B' H4BD 108.6 . . ?
C2B' C1B' N1B 106.67(16) . . ?
C2B' C1B' H1BC 110.4 . . ?
N1B C1B' H1BC 110.4 . . ?
C2B' C1B' H1BD 110.4 . . ?
N1B C1B' H1BD 110.4 . . ?
H1BC C1B' H1BD 108.6 . . ?
C2B' O1B' C3B' 108.9(2) . . ?

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
B1 N1 C1 N2 173.00(10) . . . . ?
B1 N1 C1 C2 -7.78(16) . . . . ?
C6 N2 C1 N1 -7.22(15) . . . . ?
C3 N2 C1 N1 -166.85(10) . . . . ?
C6 N2 C1 C2 173.55(9) . . . . ?
C3 N2 C1 C2 13.92(14) . . . . ?
C1 N2 C3 C4 -151.43(11) . . . . ?
C6 N2 C3 C4 47.38(14) . . . . ?
C5 O1 C4 C3 63.77(15) . . . . ?
N2 C3 C4 O1 -56.42(16) . . . . ?
C4 O1 C5 C6 -61.87(14) . . . . ?
C1 N2 C6 C5 153.04(10) . . . . ?
C3 N2 C6 C5 -45.90(13) . . . . ?
O1 C5 C6 N2 53.19(14) . . . . ?
C1 N1 B1 B3 -174.43(10) . . . . ?
C1 N1 B1 B5 -36.46(17) . . . . ?
C1 N1 B1 B6 41.90(17) . . . . ?
C1 N1 B1 B4 -107.02(12) . . . . ?
C1 N1 B1 B2 116.65(12) . . . . ?
N1 B1 B2 B11 -156.69(9) . . . . ?
B3 B1 B2 B11 100.74(9) . . . . ?
B5 B1 B2 B11 0.22(11) . . . . ?
B6 B1 B2 B11 -37.70(8) . . . . ?
B4 B1 B2 B11 63.81(11) . . . . ?
N1 B1 B2 B7 140.22(10) . . . . ?
B3 B1 B2 B7 37.65(8) . . . . ?
B5 B1 B2 B7 -62.87(11) . . . . ?
B6 B1 B2 B7 -100.80(9) . . . . ?
B4 B1 B2 B7 0.72(11) . . . . ?
N1 B1 B2 B6 -118.98(11) . . . . ?
B3 B1 B2 B6 138.44(8) . . . . ?
B5 B1 B2 B6 37.93(8) . . . . ?
B4 B1 B2 B6 101.52(9) . . . . ?
N1 B1 B2 B3 102.58(11) . . . . ?
B5 B1 B2 B3 -100.51(9) . . . . ?
B6 B1 B2 B3 -138.44(8) . . . . ?
B4 B1 B2 B3 -36.93(8) . . . . ?
N1 B1 B3 B4 107.62(9) . . . . ?
B5 B1 B3 B4 -37.06(8) . . . . ?
B6 B1 B3 B4 -101.63(8) . . . . ?
B2 B1 B3 B4 -138.74(9) . . . . ?
N1 B1 B3 B7 -151.42(8) . . . . ?
B5 B1 B3 B7 63.90(10) . . . . ?
B6 B1 B3 B7 -0.67(10) . . . . ?
B4 B1 B3 B7 100.96(9) . . . . ?
B2 B1 B3 B7 -37.78(8) . . . . ?
N1 B1 B3 B2 -113.64(9) . . . . ?
B5 B1 B3 B2 101.69(9) . . . . ?
B6 B1 B3 B2 37.11(7) . . . . ?
B4 B1 B3 B2 138.74(9) . . . . ?
N1 B1 B3 B8 145.19(9) . . . . ?
B5 B1 B3 B8 0.52(11) . . . . ?
B6 B1 B3 B8 -64.06(10) . . . . ?
B4 B1 B3 B8 37.57(8) . . . . ?
B2 B1 B3 B8 -101.17(9) . . . . ?
B11 B2 B3 B1 -100.13(9) . . . . ?
B7 B2 B3 B1 -137.68(8) . . . . ?
B6 B2 B3 B1 -36.78(8) . . . . ?
B11 B2 B3 B4 -62.67(10) . . . . ?
B7 B2 B3 B4 -100.22(9) . . . . ?
B6 B2 B3 B4 0.68(11) . . . . ?
B1 B2 B3 B4 37.46(8) . . . . ?
B11 B2 B3 B7 37.55(8) . . . . ?
B6 B2 B3 B7 100.90(9) . . . . ?
B1 B2 B3 B7 137.68(8) . . . . ?
B11 B2 B3 B8 0.66(11) . . . . ?
B7 B2 B3 B8 -36.88(8) . . . . ?
B6 B2 B3 B8 64.01(10) . . . . ?
B1 B2 B3 B8 100.80(9) . . . . ?
B1 B3 B4 B8 137.76(9) . . . . ?
B7 B3 B4 B8 36.73(8) . . . . ?
B2 B3 B4 B8 100.29(9) . . . . ?
B1 B3 B4 B9 100.04(9) . . . . ?
B7 B3 B4 B9 -0.99(11) . . . . ?
B2 B3 B4 B9 62.56(10) . . . . ?
B8 B3 B4 B9 -37.73(8) . . . . ?
B1 B3 B4 B5 36.71(8) . . . . ?
B7 B3 B4 B5 -64.32(10) . . . . ?
B2 B3 B4 B5 -0.77(11) . . . . ?
B8 B3 B4 B5 -101.06(9) . . . . ?
B7 B3 B4 B1 -101.03(9) . . . . ?
B2 B3 B4 B1 -37.47(8) . . . . ?
B8 B3 B4 B1 -137.76(9) . . . . ?
N1 B1 B4 B8 -142.63(9) . . . . ?
B3 B1 B4 B8 -37.77(8) . . . . ?
B5 B1 B4 B8 100.79(9) . . . . ?
B6 B1 B4 B8 62.67(10) . . . . ?
B2 B1 B4 B8 -0.81(11) . . . . ?
N1 B1 B4 B9 153.96(9) . . . . ?
B3 B1 B4 B9 -101.18(9) . . . . ?
B5 B1 B4 B9 37.39(7) . . . . ?
B6 B1 B4 B9 -0.74(10) . . . . ?
B2 B1 B4 B9 -64.22(10) . . . . ?
N1 B1 B4 B3 -104.85(10) . . . . ?
B5 B1 B4 B3 138.57(9) . . . . ?
B6 B1 B4 B3 100.45(9) . . . . ?
B2 B1 B4 B3 36.96(8) . . . . ?
N1 B1 B4 B5 116.58(10) . . . . ?
B3 B1 B4 B5 -138.57(9) . . . . ?
B6 B1 B4 B5 -38.12(8) . . . . ?
B2 B1 B4 B5 -101.61(9) . . . . ?
N1 B1 B5 B10 155.66(9) . . . . ?
B3 B1 B5 B10 -63.99(10) . . . . ?
B6 B1 B5 B10 37.04(8) . . . . ?
B4 B1 B5 B10 -101.03(9) . . . . ?
B2 B1 B5 B10 -0.38(11) . . . . ?
N1 B1 B5 B9 -140.84(10) . . . . ?
B3 B1 B5 B9 -0.49(11) . . . . ?
B6 B1 B5 B9 100.54(8) . . . . ?
B4 B1 B5 B9 -37.53(8) . . . . ?
B2 B1 B5 B9 63.13(10) . . . . ?
N1 B1 B5 B4 -103.31(11) . . . . ?
B3 B1 B5 B4 37.04(8) . . . . ?
B6 B1 B5 B4 138.07(8) . . . . ?
B2 B1 B5 B4 100.66(9) . . . . ?
N1 B1 B5 B6 118.62(11) . . . . ?
B3 B1 B5 B6 -101.03(9) . . . . ?
B4 B1 B5 B6 -138.07(8) . . . . ?
B2 B1 B5 B6 -37.41(8) . . . . ?
B8 B4 B5 B1 -100.31(8) . . . . ?
B9 B4 B5 B1 -138.03(8) . . . . ?
B3 B4 B5 B1 -36.70(8) . . . . ?
B8 B4 B5 B10 0.11(10) . . . . ?
B9 B4 B5 B10 -37.62(7) . . . . ?
B3 B4 B5 B10 63.71(10) . . . . ?
B1 B4 B5 B10 100.41(8) . . . . ?
B8 B4 B5 B9 37.72(7) . . . . ?
B3 B4 B5 B9 101.33(9) . . . . ?
B1 B4 B5 B9 138.03(8) . . . . ?
B8 B4 B5 B6 -63.05(10) . . . . ?
B9 B4 B5 B6 -100.77(8) . . . . ?
B3 B4 B5 B6 0.56(11) . . . . ?
B1 B4 B5 B6 37.26(7) . . . . ?
N1 B1 B6 B2 108.46(11) . . . . ?
B3 B1 B6 B2 -37.17(7) . . . . ?
B5 B1 B6 B2 -138.31(8) . . . . ?
B4 B1 B6 B2 -100.67(8) . . . . ?
N1 B1 B6 B11 146.25(10) . . . . ?
B3 B1 B6 B11 0.62(10) . . . . ?
B5 B1 B6 B11 -100.52(8) . . . . ?
B4 B1 B6 B11 -62.88(9) . . . . ?
B2 B1 B6 B11 37.79(7) . . . . ?
N1 B1 B6 B10 -150.03(9) . . . . ?
B3 B1 B6 B10 64.34(9) . . . . ?
B5 B1 B6 B10 -36.80(7) . . . . ?
B4 B1 B6 B10 0.84(10) . . . . ?
B2 B1 B6 B10 101.51(8) . . . . ?
N1 B1 B6 B5 -113.23(11) . . . . ?
B3 B1 B6 B5 101.14(8) . . . . ?
B4 B1 B6 B5 37.64(7) . . . . ?
B2 B1 B6 B5 138.31(8) . . . . ?
B11 B2 B6 B1 137.69(8) . . . . ?
B7 B2 B6 B1 99.99(9) . . . . ?
B3 B2 B6 B1 36.72(8) . . . . ?
B7 B2 B6 B11 -37.70(8) . . . . ?
B3 B2 B6 B11 -100.97(9) . . . . ?
B1 B2 B6 B11 -137.69(8) . . . . ?
B11 B2 B6 B10 37.79(8) . . . . ?
B7 B2 B6 B10 0.09(11) . . . . ?
B3 B2 B6 B10 -63.17(10) . . . . ?
B1 B2 B6 B10 -99.90(8) . . . . ?
B11 B2 B6 B5 100.65(8) . . . . ?
B7 B2 B6 B5 62.95(10) . . . . ?
B3 B2 B6 B5 -0.32(11) . . . . ?
B1 B2 B6 B5 -37.05(7) . . . . ?
B10 B5 B6 B1 -138.32(8) . . . . ?
B9 B5 B6 B1 -101.02(9) . . . . ?
B4 B5 B6 B1 -37.71(7) . . . . ?
B1 B5 B6 B2 37.56(8) . . . . ?
B10 B5 B6 B2 -100.77(9) . . . . ?
B9 B5 B6 B2 -63.47(10) . . . . ?
B4 B5 B6 B2 -0.15(10) . . . . ?
B1 B5 B6 B11 100.88(9) . . . . ?
B10 B5 B6 B11 -37.44(8) . . . . ?
B9 B5 B6 B11 -0.14(11) . . . . ?
B4 B5 B6 B11 63.18(10) . . . . ?
B1 B5 B6 B10 138.32(8) . . . . ?
B9 B5 B6 B10 37.30(8) . . . . ?
B4 B5 B6 B10 100.62(9) . . . . ?
B6 B2 B7 B11 37.78(8) . . . . ?
B3 B2 B7 B11 137.88(8) . . . . ?
B1 B2 B7 B11 100.52(9) . . . . ?
B11 B2 B7 B8 -100.87(9) . . . . ?
B6 B2 B7 B8 -63.09(11) . . . . ?
B3 B2 B7 B8 37.01(8) . . . . ?
B1 B2 B7 B8 -0.35(12) . . . . ?
B11 B2 B7 B3 -137.88(8) . . . . ?
B6 B2 B7 B3 -100.11(9) . . . . ?
B1 B2 B7 B3 -37.36(8) . . . . ?
B11 B2 B7 B12 -37.63(8) . . . . ?
B6 B2 B7 B12 0.15(11) . . . . ?
B3 B2 B7 B12 100.26(9) . . . . ?
B1 B2 B7 B12 62.89(11) . . . . ?
B1 B3 B7 B11 0.47(11) . . . . ?
B4 B3 B7 B11 64.54(10) . . . . ?
B2 B3 B7 B11 -37.64(8) . . . . ?
B8 B3 B7 B11 101.15(9) . . . . ?
B1 B3 B7 B2 38.11(8) . . . . ?
B4 B3 B7 B2 102.18(9) . . . . ?
B8 B3 B7 B2 138.79(9) . . . . ?
B1 B3 B7 B8 -100.68(9) . . . . ?
B4 B3 B7 B8 -36.61(8) . . . . ?
B2 B3 B7 B8 -138.79(9) . . . . ?
B1 B3 B7 B12 -63.32(10) . . . . ?
B4 B3 B7 B12 0.75(11) . . . . ?
B2 B3 B7 B12 -101.43(9) . . . . ?
B8 B3 B7 B12 37.36(8) . . . . ?
B9 B4 B8 B12 37.27(7) . . . . ?
B3 B4 B8 B12 -100.64(9) . . . . ?
B5 B4 B8 B12 -0.38(10) . . . . ?
B1 B4 B8 B12 -63.21(10) . . . . ?
B3 B4 B8 B9 -137.91(8) . . . . ?
B5 B4 B8 B9 -37.65(7) . . . . ?
B1 B4 B8 B9 -100.48(9) . . . . ?
B9 B4 B8 B7 101.07(9) . . . . ?
B3 B4 B8 B7 -36.84(8) . . . . ?
B5 B4 B8 B7 63.42(10) . . . . ?
B1 B4 B8 B7 0.59(12) . . . . ?
B9 B4 B8 B3 137.91(8) . . . . ?
B5 B4 B8 B3 100.25(8) . . . . ?
B1 B4 B8 B3 37.43(8) . . . . ?
B11 B7 B8 B4 -63.76(11) . . . . ?
B2 B7 B8 B4 -0.15(12) . . . . ?
B3 B7 B8 B4 36.87(8) . . . . ?
B12 B7 B8 B4 -101.07(9) . . . . ?
B11 B7 B8 B12 37.32(8) . . . . ?
B2 B7 B8 B12 100.92(9) . . . . ?
B3 B7 B8 B12 137.95(9) . . . . ?
B11 B7 B8 B9 -0.09(11) . . . . ?
B2 B7 B8 B9 63.52(11) . . . . ?
B3 B7 B8 B9 100.54(9) . . . . ?
B12 B7 B8 B9 -37.41(8) . . . . ?
B11 B7 B8 B3 -100.63(9) . . . . ?
B2 B7 B8 B3 -37.02(8) . . . . ?
B12 B7 B8 B3 -137.95(9) . . . . ?
B1 B3 B8 B4 -37.98(8) . . . . ?
B7 B3 B8 B4 -138.93(9) . . . . ?
B2 B3 B8 B4 -102.08(9) . . . . ?
B1 B3 B8 B12 63.28(10) . . . . ?
B4 B3 B8 B12 101.26(9) . . . . ?
B7 B3 B8 B12 -37.67(8) . . . . ?
B2 B3 B8 B12 -0.82(11) . . . . ?
B1 B3 B8 B9 -0.35(11) . . . . ?
B4 B3 B8 B9 37.63(8) . . . . ?
B7 B3 B8 B9 -101.30(9) . . . . ?
B2 B3 B8 B9 -64.45(10) . . . . ?
B1 B3 B8 B7 100.95(9) . . . . ?
B4 B3 B8 B7 138.93(9) . . . . ?
B2 B3 B8 B7 36.85(8) . . . . ?
B3 B4 B9 B8 37.79(8) . . . . ?
B5 B4 B9 B8 137.82(8) . . . . ?
B1 B4 B9 B8 100.64(8) . . . . ?
B8 B4 B9 B5 -137.82(8) . . . . ?
B3 B4 B9 B5 -100.03(8) . . . . ?
B1 B4 B9 B5 -37.18(7) . . . . ?
B8 B4 B9 B10 -100.30(9) . . . . ?
B3 B4 B9 B10 -62.51(10) . . . . ?
B5 B4 B9 B10 37.52(7) . . . . ?
B1 B4 B9 B10 0.34(10) . . . . ?
B8 B4 B9 B12 -36.95(8) . . . . ?
B3 B4 B9 B12 0.85(11) . . . . ?
B5 B4 B9 B12 100.88(8) . . . . ?
B1 B4 B9 B12 63.70(10) . . . . ?
B12 B8 B9 B4 -138.52(8) . . . . ?
B7 B8 B9 B4 -101.11(9) . . . . ?
B3 B8 B9 B4 -37.63(8) . . . . ?
B4 B8 B9 B5 37.68(8) . . . . ?
B12 B8 B9 B5 -100.84(8) . . . . ?
B7 B8 B9 B5 -63.43(10) . . . . ?
B3 B8 B9 B5 0.05(11) . . . . ?
B4 B8 B9 B10 100.86(8) . . . . ?
B12 B8 B9 B10 -37.66(8) . . . . ?
B7 B8 B9 B10 -0.25(11) . . . . ?
B3 B8 B9 B10 63.23(10) . . . . ?
B4 B8 B9 B12 138.52(8) . . . . ?
B7 B8 B9 B12 37.41(8) . . . . ?
B3 B8 B9 B12 100.89(9) . . . . ?
B1 B5 B9 B4 37.81(8) . . . . ?
B10 B5 B9 B4 137.93(8) . . . . ?
B6 B5 B9 B4 100.78(9) . . . . ?
B1 B5 B9 B8 0.27(11) . . . . ?
B10 B5 B9 B8 100.39(9) . . . . ?
B4 B5 B9 B8 -37.54(8) . . . . ?
B6 B5 B9 B8 63.24(10) . . . . ?
B1 B5 B9 B10 -100.12(8) . . . . ?
B4 B5 B9 B10 -137.93(8) . . . . ?
B6 B5 B9 B10 -37.15(8) . . . . ?
B1 B5 B9 B12 -62.85(10) . . . . ?
B10 B5 B9 B12 37.27(8) . . . . ?
B4 B5 B9 B12 -100.66(9) . . . . ?
B6 B5 B9 B12 0.13(11) . . . . ?
B1 B5 B10 B12 64.08(9) . . . . ?
B9 B5 B10 B12 -37.31(7) . . . . ?
B4 B5 B10 B12 0.21(10) . . . . ?
B6 B5 B10 B12 101.02(8) . . . . ?
B1 B5 B10 B9 101.40(9) . . . . ?
B4 B5 B10 B9 37.52(7) . . . . ?
B6 B5 B10 B9 138.33(8) . . . . ?
B1 B5 B10 B6 -36.93(8) . . . . ?
B9 B5 B10 B6 -138.33(8) . . . . ?
B4 B5 B10 B6 -100.81(8) . . . . ?
B1 B5 B10 B11 0.39(11) . . . . ?
B9 B5 B10 B11 -101.01(9) . . . . ?
B4 B5 B10 B11 -63.49(10) . . . . ?
B6 B5 B10 B11 37.32(8) . . . . ?
B4 B9 B10 B5 -37.62(7) . . . . ?
B8 B9 B10 B5 -100.73(9) . . . . ?
B12 B9 B10 B5 -138.29(8) . . . . ?
B4 B9 B10 B12 100.67(9) . . . . ?
B8 B9 B10 B12 37.56(8) . . . . ?
B5 B9 B10 B12 138.29(8) . . . . ?
B4 B9 B10 B6 0.17(11) . . . . ?
B8 B9 B10 B6 -62.94(10) . . . . ?
B5 B9 B10 B6 37.80(8) . . . . ?
B12 B9 B10 B6 -100.49(9) . . . . ?
B4 B9 B10 B11 63.60(10) . . . . ?
B8 B9 B10 B11 0.49(11) . . . . ?
B5 B9 B10 B11 101.23(9) . . . . ?
B12 B9 B10 B11 -37.06(8) . . . . ?
B1 B6 B10 B5 36.81(7) . . . . ?
B2 B6 B10 B5 100.73(9) . . . . ?
B11 B6 B10 B5 138.30(9) . . . . ?
B1 B6 B10 B12 -64.23(10) . . . . ?
B2 B6 B10 B12 -0.30(11) . . . . ?
B11 B6 B10 B12 37.26(8) . . . . ?
B5 B6 B10 B12 -101.04(9) . . . . ?
B1 B6 B10 B9 -0.62(10) . . . . ?
B2 B6 B10 B9 63.30(10) . . . . ?
B11 B6 B10 B9 100.87(9) . . . . ?
B5 B6 B10 B9 -37.44(8) . . . . ?
B1 B6 B10 B11 -101.49(9) . . . . ?
B2 B6 B10 B11 -37.57(8) . . . . ?
B5 B6 B10 B11 -138.30(9) . . . . ?
B8 B7 B11 B2 101.22(9) . . . . ?
B3 B7 B11 B2 37.67(7) . . . . ?
B12 B7 B11 B2 138.22(8) . . . . ?
B2 B7 B11 B6 -37.75(7) . . . . ?
B8 B7 B11 B6 63.47(10) . . . . ?
B3 B7 B11 B6 -0.09(10) . . . . ?
B12 B7 B11 B6 100.46(8) . . . . ?
B2 B7 B11 B12 -138.22(8) . . . . ?
B8 B7 B11 B12 -36.99(8) . . . . ?
B3 B7 B11 B12 -100.55(9) . . . . ?
B2 B7 B11 B10 -100.83(9) . . . . ?
B8 B7 B11 B10 0.39(11) . . . . ?
B3 B7 B11 B10 -63.16(10) . . . . ?
B12 B7 B11 B10 37.39(8) . . . . ?
B6 B2 B11 B7 -137.69(8) . . . . ?
B3 B2 B11 B7 -37.60(8) . . . . ?
B1 B2 B11 B7 -100.24(9) . . . . ?
B7 B2 B11 B6 137.69(8) . . . . ?
B3 B2 B11 B6 100.09(8) . . . . ?
B1 B2 B11 B6 37.45(7) . . . . ?
B7 B2 B11 B12 37.34(8) . . . . ?
B6 B2 B11 B12 -100.35(9) . . . . ?
B3 B2 B11 B12 -0.26(11) . . . . ?
B1 B2 B11 B12 -62.90(10) . . . . ?
B7 B2 B11 B10 100.25(9) . . . . ?
B6 B2 B11 B10 -37.44(8) . . . . ?
B3 B2 B11 B10 62.66(10) . . . . ?
B1 B2 B11 B10 0.02(11) . . . . ?
B1 B6 B11 B7 -0.33(10) . . . . ?
B2 B6 B11 B7 37.77(8) . . . . ?
B10 B6 B11 B7 -100.17(9) . . . . ?
B5 B6 B11 B7 -63.17(10) . . . . ?
B1 B6 B11 B2 -38.10(7) . . . . ?
B10 B6 B11 B2 -137.94(9) . . . . ?
B5 B6 B11 B2 -100.94(9) . . . . ?
B1 B6 B11 B12 62.94(10) . . . . ?
B2 B6 B11 B12 101.04(9) . . . . ?
B10 B6 B11 B12 -36.91(8) . . . . ?
B5 B6 B11 B12 0.10(11) . . . . ?
B1 B6 B11 B10 99.84(8) . . . . ?
B2 B6 B11 B10 137.94(8) . . . . ?
B5 B6 B11 B10 37.00(8) . . . . ?
B5 B10 B11 B7 63.07(10) . . . . ?
B12 B10 B11 B7 -37.56(8) . . . . ?
B9 B10 B11 B7 -0.55(11) . . . . ?
B6 B10 B11 B7 100.85(9) . . . . ?
B5 B10 B11 B2 -0.25(11) . . . . ?
B12 B10 B11 B2 -100.88(9) . . . . ?
B9 B10 B11 B2 -63.87(10) . . . . ?
B6 B10 B11 B2 37.53(8) . . . . ?
B5 B10 B11 B6 -37.77(8) . . . . ?
B12 B10 B11 B6 -138.41(9) . . . . ?
B9 B10 B11 B6 -101.39(9) . . . . ?
B5 B10 B11 B12 100.63(9) . . . . ?
B9 B10 B11 B12 37.01(8) . . . . ?
B6 B10 B11 B12 138.41(9) . . . . ?
B4 B8 B12 B10 0.51(10) . . . . ?
B9 B8 B12 B10 37.73(7) . . . . ?
B7 B8 B12 B10 -100.64(9) . . . . ?
B3 B8 B12 B10 -63.07(10) . . . . ?
B4 B8 B12 B9 -37.21(7) . . . . ?
B7 B8 B12 B9 -138.37(8) . . . . ?
B3 B8 B12 B9 -100.79(9) . . . . ?
B4 B8 B12 B7 101.16(9) . . . . ?
B9 B8 B12 B7 138.37(8) . . . . ?
B3 B8 B12 B7 37.58(8) . . . . ?
B4 B8 B12 B11 64.23(10) . . . . ?
B9 B8 B12 B11 101.45(9) . . . . ?
B7 B8 B12 B11 -36.92(8) . . . . ?
B3 B8 B12 B11 0.65(11) . . . . ?
B5 B10 B12 B8 -0.45(10) . . . . ?
B9 B10 B12 B8 -37.75(8) . . . . ?
B6 B10 B12 B8 63.89(10) . . . . ?
B11 B10 B12 B8 100.99(9) . . . . ?
B5 B10 B12 B9 37.30(7) . . . . ?
B6 B10 B12 B9 101.64(9) . . . . ?
B11 B10 B12 B9 138.74(9) . . . . ?
B5 B10 B12 B7 -63.94(10) . . . . ?
B9 B10 B12 B7 -101.24(9) . . . . ?
B6 B10 B12 B7 0.40(11) . . . . ?
B11 B10 B12 B7 37.51(8) . . . . ?
B5 B10 B12 B11 -101.44(8) . . . . ?
B9 B10 B12 B11 -138.74(9) . . . . ?
B6 B10 B12 B11 -37.11(8) . . . . ?
B4 B9 B12 B8 36.97(8) . . . . ?
B5 B9 B12 B8 100.49(9) . . . . ?
B10 B9 B12 B8 137.72(8) . . . . ?
B4 B9 B12 B10 -100.76(8) . . . . ?
B8 B9 B12 B10 -137.72(8) . . . . ?
B5 B9 B12 B10 -37.24(8) . . . . ?
B4 B9 B12 B7 -0.38(11) . . . . ?
B8 B9 B12 B7 -37.35(8) . . . . ?
B5 B9 B12 B7 63.14(11) . . . . ?
B10 B9 B12 B7 100.38(9) . . . . ?
B4 B9 B12 B11 -63.59(10) . . . . ?
B8 B9 B12 B11 -100.55(9) . . . . ?
B5 B9 B12 B11 -0.07(11) . . . . ?
B10 B9 B12 B11 37.17(8) . . . . ?
B11 B7 B12 B8 -138.54(9) . . . . ?
B2 B7 B12 B8 -101.08(9) . . . . ?
B3 B7 B12 B8 -37.54(8) . . . . ?
B11 B7 B12 B10 -37.80(8) . . . . ?
B2 B7 B12 B10 -0.34(11) . . . . ?
B8 B7 B12 B10 100.74(9) . . . . ?
B3 B7 B12 B10 63.20(11) . . . . ?
B11 B7 B12 B9 -101.23(9) . . . . ?
B2 B7 B12 B9 -63.78(11) . . . . ?
B8 B7 B12 B9 37.31(8) . . . . ?
B3 B7 B12 B9 -0.23(11) . . . . ?
B2 B7 B12 B11 37.46(8) . . . . ?
B8 B7 B12 B11 138.54(9) . . . . ?
B3 B7 B12 B11 101.00(9) . . . . ?
B7 B11 B12 B8 37.14(8) . . . . ?
B2 B11 B12 B8 -0.24(11) . . . . ?
B6 B11 B12 B8 -63.62(10) . . . . ?
B10 B11 B12 B8 -100.64(9) . . . . ?
B7 B11 B12 B10 137.78(9) . . . . ?
B2 B11 B12 B10 100.39(9) . . . . ?
B6 B11 B12 B10 37.02(8) . . . . ?
B7 B11 B12 B9 100.74(9) . . . . ?
B2 B11 B12 B9 63.35(11) . . . . ?
B6 B11 B12 B9 -0.02(12) . . . . ?
B10 B11 B12 B9 -37.04(8) . . . . ?
B2 B11 B12 B7 -37.38(8) . . . . ?
B6 B11 B12 B7 -100.76(9) . . . . ?
B10 B11 B12 B7 -137.78(9) . . . . ?
C4A N1A C1A C2A -53.64(16) . . . . ?
C3A O1A C2A C1A -61.09(17) . . . . ?
N1A C1A C2A O1A 57.01(17) . . . . ?
C2A O1A C3A C4A 60.46(18) . . . . ?
C1A N1A C4A C3A 53.59(15) . . . . ?
O1A C3A C4A N1A -56.37(17) . . . . ?
C4B N1B C1B C2B 61.8(2) . . . . ?
N1B C1B C2B O1B -58.3(2) . . . . ?
C1B N1B C4B C3B -62.0(2) . . . . ?
O1B C3B C4B N1B 58.5(2) . . . . ?
C1B C2B O1B C3B 58.2(2) . . . . ?
C4B C3B O1B C2B -57.7(2) . . . . ?
O1B' C3B' C4B' N1B -64.8(2) . . . . ?
C1B' N1B C4B' C3B' 65.46(18) . . . . ?
O1B' C2B' C1B' N1B 66.1(2) . . . . ?
C4B' N1B C1B' C2B' -65.64(19) . . . . ?
C1B' C2B' O1B' C3B' -61.2(2) . . . . ?
C4B' C3B' O1B' C2B' 60.9(2) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6

