# Electronic Supplementary Material (ESI) for ChemComm.
# 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_siv50
_database_code_depnum_ccdc_archive 'CCDC 2142677'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C5 H17 B9 N3 O2 -), Na +, C16 H36 N +'
_chemical_formula_sum            'C26 H70 B18 N7 Na O4'
_chemical_formula_weight         762.46

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'
Na Na 0.0362 0.0249 '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                   10.3657(5)
_cell_length_b                   15.3471(7)
_cell_length_c                   16.1581(7)
_cell_angle_alpha                67.2448(13)
_cell_angle_beta                 84.8064(16)
_cell_angle_gamma                76.0021(16)
_cell_volume                     2300.01(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.11

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25439
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10157
_reflns_number_gt                8193
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_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)+(0.0466P)²+0.9414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10157
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Na1 Na 0.51785(6) 0.75971(4) 0.75087(4) 0.02294(15) Uani 1 1 d . . . . .
C1 C 0.53580(17) 0.56163(13) 0.57971(12) 0.0310(4) Uani 1 1 d . . . . .
H1 H 0.4738 0.5064 0.6090 0.037 Uiso 1 1 calc R U . . .
B2 B 0.51588(18) 0.65993(13) 0.59672(12) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.4351 0.6809 0.6409 0.027 Uiso 1 1 calc R U . . .
B3 B 0.66650(19) 0.56328(13) 0.62312(13) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.7060 0.5064 0.6892 0.030 Uiso 1 1 calc R U . . .
B4 B 0.6601(2) 0.55501(16) 0.51383(15) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.6943 0.4922 0.4920 0.040 Uiso 1 1 calc R U . . .
B5 B 0.5080(2) 0.65213(16) 0.48733(13) 0.0341(5) Uani 1 1 d . . . . .
H5 H 0.4207 0.6669 0.4440 0.041 Uiso 1 1 calc R U . . .
B6 B 0.67820(19) 0.68738(13) 0.59438(12) 0.0242(4) Uani 1 1 d . . . . .
B7 B 0.77945(19) 0.61274(13) 0.53410(12) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.8881 0.5777 0.5380 0.029 Uiso 1 1 calc R U . . .
B8 B 0.6655(2) 0.67641(17) 0.43831(13) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.6831 0.6927 0.3649 0.043 Uiso 1 1 calc R U . . .
B9 B 0.5642(2) 0.75039(14) 0.49656(13) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.5009 0.8258 0.4701 0.039 Uiso 1 1 calc R U . . .
B10 B 0.7321(2) 0.73504(14) 0.48717(13) 0.0315(5) Uani 1 1 d . . . . .
H10 H 0.7942 0.7902 0.4576 0.038 Uiso 1 1 calc R U . . .
O1 O 0.7084(2) 0.70255(19) 0.67312(17) 0.0204(5) Uani 0.753(5) 1 d . . P A 1
O2 O 0.6362(3) 0.88740(19) 0.67642(18) 0.0260(5) Uani 0.753(5) 1 d . . P A 1
C2 C 0.8056(2) 0.75617(16) 0.66716(15) 0.0238(6) Uani 0.753(5) 1 d . . P A 1
H2A H 0.8817 0.7376 0.6311 0.029 Uiso 0.753(5) 1 calc R U P A 1
H2B H 0.8388 0.7402 0.7280 0.029 Uiso 0.753(5) 1 calc R U P A 1
C3 C 0.7483(2) 0.8635(2) 0.6246(2) 0.0256(6) Uani 0.753(5) 1 d . . P A 1
H3A H 0.8158 0.8999 0.6234 0.031 Uiso 0.753(5) 1 calc R U P A 1
H3B H 0.7205 0.8810 0.5621 0.031 Uiso 0.753(5) 1 calc R U P A 1
O1" O 0.6880(8) 0.7401(5) 0.6459(5) 0.0209(15) Uani 0.247(5) 1 d . . P A 2
O2" O 0.6289(9) 0.8944(6) 0.7089(6) 0.0257(16) Uani 0.247(5) 1 d . . P A 2
C2" C 0.7554(7) 0.8170(6) 0.6119(6) 0.028(2) Uani 0.247(5) 1 d . . P A 2
H2"A H 0.7097 0.8677 0.5571 0.034 Uiso 0.247(5) 1 calc R U P A 2
H2"B H 0.8474 0.7923 0.5955 0.034 Uiso 0.247(5) 1 calc R U P A 2
C3" C 0.7589(7) 0.8597(5) 0.6801(6) 0.0272(19) Uani 0.247(5) 1 d . . P A 2
H3"A H 0.8111 0.8101 0.7327 0.033 Uiso 0.247(5) 1 calc R U P A 2
H3"B H 0.8045 0.9141 0.6542 0.033 Uiso 0.247(5) 1 calc R U P A 2
N1 N 0.36845(16) 0.93118(10) 0.64355(10) 0.0322(3) Uani 1 1 d . . . . .
N2 N 0.25459(17) 0.96558(10) 0.61194(9) 0.0323(3) Uani 1 1 d . . . . .
N3 N 0.1512(2) 0.99020(12) 0.58228(11) 0.0465(4) Uani 1 1 d . . . . .
C4 C 0.56710(18) 0.98712(11) 0.63814(13) 0.0328(4) Uani 1 1 d . . . . .
H4A H 0.5699 1.0101 0.5718 0.039 Uiso 1 1 calc R U . A 1
H4B H 0.6107 1.0273 0.6568 0.039 Uiso 1 1 calc R U . A 1
C5 C 0.42555(18) 0.99697(12) 0.66924(12) 0.0299(4) Uani 1 1 d . . . . .
H5A H 0.4216 0.9787 0.7351 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3751 1.0648 0.6404 0.036 Uiso 1 1 calc R U . . .
C1' C 0.05793(18) 0.82867(14) 0.78247(11) 0.0322(4) Uani 1 1 d . . . . .
H1' H 0.0080 0.8606 0.7153 0.039 Uiso 1 1 calc R U . . .
B2' B 0.2058(2) 0.76440(14) 0.80459(12) 0.0262(4) Uani 1 1 d . . . . .
H2' H 0.2714 0.7466 0.7517 0.031 Uiso 1 1 calc R U . . .
B3' B 0.14299(19) 0.88012(14) 0.81971(12) 0.0261(4) Uani 1 1 d . . . . .
H3' H 0.1583 0.9547 0.7791 0.031 Uiso 1 1 calc R U . . .
B4' B -0.0073(2) 0.83995(16) 0.87278(14) 0.0341(5) Uani 1 1 d . . . . .
H4' H -0.1114 0.8821 0.8745 0.041 Uiso 1 1 calc R U . . .
B5' B 0.0563(2) 0.72372(16) 0.85769(14) 0.0332(5) Uani 1 1 d . . . . .
H5' H 0.0025 0.6735 0.8475 0.040 Uiso 1 1 calc R U . . .
B6' B 0.27674(19) 0.78763(13) 0.89098(11) 0.0216(4) Uani 1 1 d . . . . .
B7' B 0.12294(19) 0.84087(14) 0.94023(12) 0.0266(4) Uani 1 1 d . . . . .
H7' H 0.1056 0.8944 0.9737 0.032 Uiso 1 1 calc R U . . .
B8' B 0.0615(2) 0.73058(15) 0.96674(13) 0.0306(4) Uani 1 1 d . . . . .
H8' H -0.0054 0.6960 1.0218 0.037 Uiso 1 1 calc R U . . .
B9' B 0.2121(2) 0.67648(14) 0.91854(12) 0.0270(4) Uani 1 1 d . . . . .
H9' H 0.2656 0.5991 0.9349 0.032 Uiso 1 1 calc R U . . .
B10' B 0.2163(2) 0.72828(13) 0.99392(12) 0.0253(4) Uani 1 1 d . . . . .
H10' H 0.2663 0.6964 1.0611 0.030 Uiso 1 1 calc R U . . .
O1' O 0.40702(11) 0.80543(8) 0.87263(7) 0.0231(2) Uani 1 1 d . . . . .
O2' O 0.67795(12) 0.71262(8) 0.86980(7) 0.0294(3) Uani 1 1 d . . . . .
N1' N 0.56735(16) 0.57806(11) 0.84444(10) 0.0350(4) Uani 1 1 d . . . . .
N2' N 0.52473(16) 0.50963(12) 0.84613(10) 0.0365(4) Uani 1 1 d . . . . .
N3' N 0.47573(19) 0.45138(14) 0.84516(14) 0.0569(5) Uani 1 1 d . . . . .
C2' C 0.49258(17) 0.77746(13) 0.94774(11) 0.0296(4) Uani 1 1 d . . . . .
H2'A H 0.4869 0.7120 0.9910 0.035 Uiso 1 1 calc R U . . .
H2'B H 0.4642 0.8235 0.9786 0.035 Uiso 1 1 calc R U . . .
C3' C 0.63342(18) 0.77723(13) 0.91565(12) 0.0318(4) Uani 1 1 d . . . . .
H3'A H 0.6392 0.8437 0.8748 0.038 Uiso 1 1 calc R U . . .
H3'B H 0.6924 0.7577 0.9677 0.038 Uiso 1 1 calc R U . . .
C4' C 0.71868(19) 0.61275(13) 0.92701(11) 0.0335(4) Uani 1 1 d . . . . .
H4'A H 0.6603 0.5974 0.9803 0.040 Uiso 1 1 calc R U . . .
H4'B H 0.8113 0.5984 0.9476 0.040 Uiso 1 1 calc R U . . .
C5' C 0.70873(18) 0.55401(13) 0.87362(12) 0.0333(4) Uani 1 1 d . . . . .
H5'A H 0.7367 0.4840 0.9107 0.040 Uiso 1 1 calc R U . . .
H5'B H 0.7675 0.5693 0.8206 0.040 Uiso 1 1 calc R U . . .
N1S N 0.04617(12) 0.74194(9) 0.26129(8) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.15685(15) 0.79031(11) 0.21044(10) 0.0211(3) Uani 1 1 d . . . . .
H6A H 0.1442 0.8076 0.1455 0.025 Uiso 1 1 calc R U . . .
H6B H 0.1477 0.8515 0.2200 0.025 Uiso 1 1 calc R U . . .
C7 C 0.29751(16) 0.73042(12) 0.23597(10) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.3131 0.6737 0.2184 0.029 Uiso 1 1 calc R U . . .
H7B H 0.3093 0.7064 0.3018 0.029 Uiso 1 1 calc R U . . .
C8 C 0.39748(18) 0.79221(14) 0.18880(12) 0.0324(4) Uani 1 1 d . . . . .
H8A H 0.3760 0.8243 0.1240 0.039 Uiso 0.797(5) 1 d R U P B 1
H8B H 0.4877 0.7497 0.1954 0.039 Uiso 0.797(5) 1 d R U P B 1
H8C H 0.3959 0.8380 0.2161 0.039 Uiso 0.203(5) 1 d R U P B 2
H8D H 0.3722 0.8280 0.1270 0.039 Uiso 0.203(5) 1 d R U P B 2
C9 C 0.3970(2) 0.87048(18) 0.22702(17) 0.0379(7) Uani 0.797(5) 1 d . . P B 1
H9A H 0.4642 0.9071 0.1960 0.057 Uiso 0.797(5) 1 calc R U P B 1
H9B H 0.4175 0.8392 0.2913 0.057 Uiso 0.797(5) 1 calc R U P B 1
H9C H 0.3091 0.9147 0.2179 0.057 Uiso 0.797(5) 1 calc R U P B 1
C9" C 0.5417(9) 0.7286(8) 0.1943(7) 0.042(3) Uani 0.203(5) 1 d . . P B 2
H9"A H 0.5430 0.6804 0.1682 0.064 Uiso 0.203(5) 1 calc R U P B 2
H9"B H 0.5700 0.6954 0.2573 0.064 Uiso 0.203(5) 1 calc R U P B 2
H9"C H 0.6025 0.7701 0.1610 0.064 Uiso 0.203(5) 1 calc R U P B 2
C10 C 0.06540(17) 0.70578(12) 0.36256(10) 0.0245(3) Uani 1 1 d . . . . .
H10A H -0.0150 0.6836 0.3924 0.029 Uiso 1 1 calc R U . . .
H10B H 0.1411 0.6486 0.3805 0.029 Uiso 1 1 calc R U . . .
C11 C 0.09090(18) 0.77839(12) 0.39763(11) 0.0279(4) Uani 1 1 d . . . . .
H11A H 0.0135 0.8342 0.3841 0.033 Uiso 1 1 calc R U . . .
H11B H 0.1699 0.8027 0.3676 0.033 Uiso 1 1 calc R U . . .
C12 C 0.11415(18) 0.73023(13) 0.49857(11) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.0357 0.7047 0.5278 0.035 Uiso 1 1 calc R U . . .
H12B H 0.1919 0.6747 0.5114 0.035 Uiso 1 1 calc R U . . .
C13 C 0.13842(19) 0.80016(14) 0.53804(12) 0.0367(4) Uani 1 1 d . . . . .
H13A H 0.1529 0.7664 0.6029 0.055 Uiso 1 1 calc R U . . .
H13B H 0.0609 0.8546 0.5266 0.055 Uiso 1 1 calc R U . . .
H13C H 0.2171 0.8246 0.5101 0.055 Uiso 1 1 calc R U . . .
C14 C -0.08506(15) 0.81574(11) 0.23577(10) 0.0233(3) Uani 1 1 d . . . . .
H14A H -0.0823 0.8699 0.2539 0.028 Uiso 1 1 calc R U . . .
H14B H -0.1567 0.7849 0.2705 0.028 Uiso 1 1 calc R U . . .
C15 C -0.12102(17) 0.85732(12) 0.13685(11) 0.0279(4) Uani 1 1 d . . . . .
H15A H -0.0581 0.8974 0.1020 0.033 Uiso 1 1 calc R U . . .
H15B H -0.1130 0.8037 0.1157 0.033 Uiso 1 1 calc R U . . .
C16 C -0.26150(18) 0.91882(14) 0.12078(13) 0.0377(4) Uani 1 1 d . . . . .
H16A H -0.2694 0.9716 0.1430 0.045 Uiso 1 1 calc R U . . .
H16B H -0.3240 0.8783 0.1554 0.045 Uiso 1 1 calc R U . . .
C17 C -0.3003(2) 0.96264(15) 0.02248(15) 0.0450(5) Uani 1 1 d . . . . .
H17A H -0.3915 1.0020 0.0154 0.068 Uiso 1 1 calc R U . . .
H17B H -0.2950 0.9106 0.0005 0.068 Uiso 1 1 calc R U . . .
H17C H -0.2396 1.0036 -0.0120 0.068 Uiso 1 1 calc R U . . .
C18 C 0.04769(16) 0.65571(11) 0.23595(10) 0.0221(3) Uani 1 1 d . . . . .
H18A H 0.0516 0.6776 0.1697 0.027 Uiso 1 1 calc R U . . .
H18B H 0.1302 0.6060 0.2602 0.027 Uiso 1 1 calc R U . . .
C19 C -0.06932(17) 0.60820(11) 0.26833(11) 0.0260(3) Uani 1 1 d . . . . .
H19A H -0.1518 0.6544 0.2388 0.031 Uiso 1 1 calc R U . . .
H19B H -0.0796 0.5907 0.3339 0.031 Uiso 1 1 calc R U . . .
C20 C -0.04804(18) 0.51719(12) 0.24683(12) 0.0307(4) Uani 1 1 d . . . . .
H20A H -0.0300 0.5342 0.1819 0.037 Uiso 1 1 calc R U . . .
H20B H 0.0308 0.4694 0.2801 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1672(2) 0.47166(15) 0.27136(14) 0.0429(5) Uani 1 1 d . . . . .
H21A H -0.1482 0.4125 0.2584 0.064 Uiso 1 1 calc R U . . .
H21B H -0.2445 0.5175 0.2361 0.064 Uiso 1 1 calc R U . . .
H21C H -0.1862 0.4555 0.3354 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1" 2.382(8) . ?
Na1 O1 2.411(2) . ?
Na1 O2 2.422(3) . ?
Na1 O2' 2.4275(13) . ?
Na1 O1' 2.4395(12) . ?
Na1 O2" 2.446(9) . ?
Na1 N1' 2.5513(16) . ?
Na1 N1 2.7045(16) . ?
C1 B5 1.588(3) . ?
C1 B3 1.591(3) . ?
C1 B2 1.598(2) . ?
C1 B4 1.605(3) . ?
C1 H1 1.1200 . ?
B2 B9 1.802(3) . ?
B2 B6 1.825(3) . ?
B2 B3 1.825(3) . ?
B2 B5 1.827(3) . ?
B2 H2 1.1200 . ?
B3 B6 1.810(3) . ?
B3 B7 1.815(3) . ?
B3 B4 1.827(3) . ?
B3 H3 1.1200 . ?
B4 B8 1.801(3) . ?
B4 B7 1.803(3) . ?
B4 B5 1.839(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.802(3) . ?
B5 B8 1.806(3) . ?
B5 H5 1.1200 . ?
B6 O1" 1.391(8) . ?
B6 O1 1.452(3) . ?
B6 B10 1.700(3) . ?
B6 B9 1.853(3) . ?
B6 B7 1.860(3) . ?
B7 B10 1.691(3) . ?
B7 B8 1.830(3) . ?
B7 H7 1.1200 . ?
B8 B10 1.691(3) . ?
B8 B9 1.830(3) . ?
B8 H8 1.1200 . ?
B9 B10 1.700(3) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?
O1 C2 1.422(3) . ?
O2 C3 1.429(3) . ?
O2 C4 1.434(3) . ?
C2 C3 1.505(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O1" C2" 1.418(11) . ?
O2" C3" 1.431(11) . ?
O2" C4 1.475(9) . ?
C2" C3" 1.490(12) . ?
C2" H2"A 0.9900 . ?
C2" H2"B 0.9900 . ?
C3" H3"A 0.9900 . ?
C3" H3"B 0.9900 . ?
N1 N2 1.238(2) . ?
N1 C5 1.483(2) . ?
N2 N3 1.130(2) . ?
C4 C5 1.499(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1' B2' 1.595(3) . ?
C1' B3' 1.601(3) . ?
C1' B5' 1.602(3) . ?
C1' B4' 1.605(3) . ?
C1' H1' 1.1200 . ?
B2' B9' 1.809(3) . ?
B2' B6' 1.821(3) . ?
B2' B5' 1.827(3) . ?
B2' B3' 1.840(3) . ?
B2' H2' 1.1200 . ?
B3' B7' 1.811(3) . ?
B3' B6' 1.826(3) . ?
B3' B4' 1.832(3) . ?
B3' H3' 1.1200 . ?
B4' B8' 1.810(3) . ?
B4' B7' 1.816(3) . ?
B4' B5' 1.848(3) . ?
B4' H4' 1.1200 . ?
B5' B9' 1.808(3) . ?
B5' B8' 1.812(3) . ?
B5' H5' 1.1200 . ?
B6' O1' 1.425(2) . ?
B6' B10' 1.704(2) . ?
B6' B9' 1.862(3) . ?
B6' B7' 1.867(3) . ?
B7' B10' 1.691(3) . ?
B7' B8' 1.835(3) . ?
B7' H7' 1.1200 . ?
B8' B10' 1.690(3) . ?
B8' B9' 1.840(3) . ?
B8' H8' 1.1200 . ?
B9' B10' 1.701(3) . ?
B9' H9' 1.1200 . ?
B10' H10' 1.1200 . ?
O1' C2' 1.4323(19) . ?
O2' C3' 1.425(2) . ?
O2' C4' 1.429(2) . ?
N1' N2' 1.224(2) . ?
N1' C5' 1.495(2) . ?
N2' N3' 1.135(2) . ?
C2' C3' 1.504(2) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5' 1.493(3) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
N1S C14 1.5160(19) . ?
N1S C6 1.5205(19) . ?
N1S C18 1.5255(19) . ?
N1S C10 1.5259(19) . ?
C6 C7 1.519(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.525(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.547(3) . ?
C8 C9" 1.564(10) . ?
C8 H8A 0.9899 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9599 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9" H9"A 0.9800 . ?
C9" H9"B 0.9800 . ?
C9" H9"C 0.9800 . ?
C10 C11 1.513(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.518(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.515(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O1 Na1 O2 70.05(8) . . ?
O1" Na1 O2' 92.4(2) . . ?
O1 Na1 O2' 83.58(7) . . ?
O2 Na1 O2' 83.10(8) . . ?
O1" Na1 O1' 158.05(19) . . ?
O1 Na1 O1' 154.36(7) . . ?
O2 Na1 O1' 102.01(7) . . ?
O2' Na1 O1' 71.11(4) . . ?
O1" Na1 O2" 72.1(2) . . ?
O2' Na1 O2" 74.7(2) . . ?
O1' Na1 O2" 89.24(19) . . ?
O1" Na1 N1' 92.19(19) . . ?
O1 Na1 N1' 79.01(7) . . ?
O2 Na1 N1' 139.26(8) . . ?
O2' Na1 N1' 67.35(5) . . ?
O1' Na1 N1' 94.48(5) . . ?
O2" Na1 N1' 138.2(2) . . ?
O1" Na1 N1 98.12(19) . . ?
O1 Na1 N1 111.85(7) . . ?
O2 Na1 N1 64.43(8) . . ?
O2' Na1 N1 134.07(5) . . ?
O1' Na1 N1 84.29(4) . . ?
O2" Na1 N1 66.6(2) . . ?
N1' Na1 N1 155.23(6) . . ?
B5 C1 B3 108.16(15) . . ?
B5 C1 B2 70.00(12) . . ?
B3 C1 B2 69.82(12) . . ?
B5 C1 B4 70.34(13) . . ?
B3 C1 B4 69.73(12) . . ?
B2 C1 B4 108.56(14) . . ?
B5 C1 H1 125.7 . . ?
B3 C1 H1 126.1 . . ?
B2 C1 H1 125.8 . . ?
B4 C1 H1 125.7 . . ?
C1 B2 B9 108.32(14) . . ?
C1 B2 B6 108.72(13) . . ?
B9 B2 B6 61.44(11) . . ?
C1 B2 B3 54.90(10) . . ?
B9 B2 B3 101.85(12) . . ?
B6 B2 B3 59.46(10) . . ?
C1 B2 B5 54.73(11) . . ?
B9 B2 B5 59.54(12) . . ?
B6 B2 B5 102.69(12) . . ?
B3 B2 B5 89.62(12) . . ?
C1 B2 H2 122.0 . . ?
B9 B2 H2 120.8 . . ?
B6 B2 H2 120.4 . . ?
B3 B2 H2 131.2 . . ?
B5 B2 H2 130.9 . . ?
C1 B3 B6 109.79(13) . . ?
C1 B3 B7 109.04(14) . . ?
B6 B3 B7 61.73(10) . . ?
C1 B3 B2 55.29(10) . . ?
B6 B3 B2 60.26(10) . . ?
B7 B3 B2 103.04(12) . . ?
C1 B3 B4 55.51(11) . . ?
B6 B3 B4 103.26(13) . . ?
B7 B3 B4 59.33(11) . . ?
B2 B3 B4 90.83(12) . . ?
C1 B3 H3 121.4 . . ?
B6 B3 H3 119.8 . . ?
B7 B3 H3 120.5 . . ?
B2 B3 H3 130.3 . . ?
B4 B3 H3 130.5 . . ?
C1 B4 B8 108.01(14) . . ?
C1 B4 B7 109.01(14) . . ?
B8 B4 B7 61.05(12) . . ?
C1 B4 B3 54.77(11) . . ?
B8 B4 B3 101.74(13) . . ?
B7 B4 B3 60.02(10) . . ?
C1 B4 B5 54.39(11) . . ?
B8 B4 B5 59.48(12) . . ?
B7 B4 B5 102.44(14) . . ?
B3 B4 B5 89.20(12) . . ?
C1 B4 H4 122.1 . . ?
B8 B4 H4 121.1 . . ?
B7 B4 H4 120.2 . . ?
B3 B4 H4 131.2 . . ?
B5 B4 H4 131.2 . . ?
C1 B5 B9 108.80(14) . . ?
C1 B5 B8 108.55(15) . . ?
B9 B5 B8 60.95(12) . . ?
C1 B5 B2 55.27(10) . . ?
B9 B5 B2 59.54(11) . . ?
B8 B5 B2 102.16(14) . . ?
C1 B5 B4 55.28(11) . . ?
B9 B5 B4 102.08(14) . . ?
B8 B5 B4 59.20(12) . . ?
B2 B5 B4 90.36(12) . . ?
C1 B5 H5 121.7 . . ?
B9 B5 H5 120.8 . . ?
B8 B5 H5 121.0 . . ?
B2 B5 H5 130.6 . . ?
B4 B5 H5 130.8 . . ?
O1" B6 B10 113.6(3) . . ?
O1 B6 B10 128.98(18) . . ?
O1" B6 B3 132.8(3) . . ?
O1 B6 B3 110.91(16) . . ?
B10 B6 B3 110.83(13) . . ?
O1" B6 B2 114.9(3) . . ?
O1 B6 B2 114.53(15) . . ?
B10 B6 B2 110.97(14) . . ?
B3 B6 B2 60.28(10) . . ?
O1" B6 B9 116.4(4) . . ?
O1 B6 B9 137.92(17) . . ?
B10 B6 B9 56.99(11) . . ?
B3 B6 B9 100.49(13) . . ?
B2 B6 B9 58.69(10) . . ?
O1" B6 B7 142.7(4) . . ?
O1 B6 B7 130.78(17) . . ?
B10 B6 B7 56.51(10) . . ?
B3 B6 B7 59.29(10) . . ?
B2 B6 B7 101.34(12) . . ?
B9 B6 B7 89.10(12) . . ?
B10 B7 B4 112.01(15) . . ?
B10 B7 B3 110.98(13) . . ?
B4 B7 B3 60.65(11) . . ?
B10 B7 B8 57.24(12) . . ?
B4 B7 B8 59.42(12) . . ?
B3 B7 B8 101.04(13) . . ?
B10 B7 B6 56.98(10) . . ?
B4 B7 B6 102.24(13) . . ?
B3 B7 B6 58.98(10) . . ?
B8 B7 B6 89.97(12) . . ?
B10 B7 H7 118.7 . . ?
B4 B7 H7 120.1 . . ?
B3 B7 H7 121.1 . . ?
B8 B7 H7 131.3 . . ?
B6 B7 H7 131.0 . . ?
B10 B8 B4 112.12(14) . . ?
B10 B8 B5 112.32(14) . . ?
B4 B8 B5 61.32(12) . . ?
B10 B8 B7 57.24(11) . . ?
B4 B8 B7 59.53(11) . . ?
B5 B8 B7 102.67(13) . . ?
B10 B8 B9 57.59(12) . . ?
B4 B8 B9 102.51(13) . . ?
B5 B8 B9 59.43(12) . . ?
B7 B8 B9 90.73(12) . . ?
B10 B8 H8 118.4 . . ?
B4 B8 H8 120.1 . . ?
B5 B8 H8 120.0 . . ?
B7 B8 H8 130.8 . . ?
B9 B8 H8 130.7 . . ?
B10 B9 B2 112.04(14) . . ?
B10 B9 B5 112.05(14) . . ?
B2 B9 B5 60.92(11) . . ?
B10 B9 B8 57.10(12) . . ?
B2 B9 B8 102.20(13) . . ?
B5 B9 B8 59.62(12) . . ?
B10 B9 B6 56.98(11) . . ?
B2 B9 B6 59.87(10) . . ?
B5 B9 B6 102.55(13) . . ?
B8 B9 B6 90.19(12) . . ?
B10 B9 H9 118.6 . . ?
B2 B9 H9 120.1 . . ?
B5 B9 H9 120.1 . . ?
B8 B9 H9 131.1 . . ?
B6 B9 H9 130.8 . . ?
B7 B10 B8 65.52(12) . . ?
B7 B10 B6 66.52(11) . . ?
B8 B10 B6 100.57(14) . . ?
B7 B10 B9 100.35(14) . . ?
B8 B10 B9 65.31(13) . . ?
B6 B10 B9 66.04(12) . . ?
B7 B10 H10 129.7 . . ?
B8 B10 H10 130.1 . . ?
B6 B10 H10 129.3 . . ?
B9 B10 H10 130.0 . . ?
C2 O1 B6 119.4(2) . . ?
C2 O1 Na1 108.17(15) . . ?
B6 O1 Na1 115.24(15) . . ?
C3 O2 C4 113.0(2) . . ?
C3 O2 Na1 115.19(19) . . ?
C4 O2 Na1 121.37(18) . . ?
O1 C2 C3 111.1(2) . . ?
O1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O2 C3 C2 108.0(2) . . ?
O2 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
B6 O1" C2" 120.1(6) . . ?
B6 O1" Na1 119.9(4) . . ?
C2" O1" Na1 113.7(5) . . ?
C3" O2" C4 108.6(6) . . ?
C3" O2" Na1 105.4(5) . . ?
C4 O2" Na1 117.9(5) . . ?
O1" C2" C3" 110.7(6) . . ?
O1" C2" H2"A 109.5 . . ?
C3" C2" H2"A 109.5 . . ?
O1" C2" H2"B 109.5 . . ?
C3" C2" H2"B 109.5 . . ?
H2"A C2" H2"B 108.1 . . ?
O2" C3" C2" 112.5(6) . . ?
O2" C3" H3"A 109.1 . . ?
C2" C3" H3"A 109.1 . . ?
O2" C3" H3"B 109.1 . . ?
C2" C3" H3"B 109.1 . . ?
H3"A C3" H3"B 107.8 . . ?
N2 N1 C5 115.03(14) . . ?
N2 N1 Na1 139.27(11) . . ?
C5 N1 Na1 98.80(10) . . ?
N3 N2 N1 174.50(18) . . ?
O2 C4 C5 109.38(17) . . ?
O2" C4 C5 100.0(4) . . ?
O2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C4 107.04(14) . . ?
N1 C5 H5A 110.3 . . ?
C4 C5 H5A 110.3 . . ?
N1 C5 H5B 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
B2' C1' B3' 70.29(12) . . ?
B2' C1' B5' 69.72(13) . . ?
B3' C1' B5' 108.40(14) . . ?
B2' C1' B4' 108.49(14) . . ?
B3' C1' B4' 69.68(12) . . ?
B5' C1' B4' 70.36(13) . . ?
B2' C1' H1' 125.8 . . ?
B3' C1' H1' 125.8 . . ?
B5' C1' H1' 125.8 . . ?
B4' C1' H1' 125.7 . . ?
C1' B2' B9' 109.06(14) . . ?
C1' B2' B6' 109.42(13) . . ?
B9' B2' B6' 61.74(10) . . ?
C1' B2' B5' 55.32(11) . . ?
B9' B2' B5' 59.64(11) . . ?
B6' B2' B5' 103.32(12) . . ?
C1' B2' B3' 55.01(11) . . ?
B9' B2' B3' 102.46(12) . . ?
B6' B2' B3' 59.86(10) . . ?
B5' B2' B3' 90.21(13) . . ?
C1' B2' H2' 121.6 . . ?
B9' B2' H2' 120.5 . . ?
B6' B2' H2' 119.9 . . ?
B5' B2' H2' 130.5 . . ?
B3' B2' H2' 130.9 . . ?
C1' B3' B7' 108.99(14) . . ?
C1' B3' B6' 108.86(14) . . ?
B7' B3' B6' 61.78(10) . . ?
C1' B3' B4' 55.26(11) . . ?
B7' B3' B4' 59.80(11) . . ?
B6' B3' B4' 103.29(13) . . ?
C1' B3' B2' 54.71(11) . . ?
B7' B3' B2' 102.28(12) . . ?
B6' B3' B2' 59.55(10) . . ?
B4' B3' B2' 90.04(13) . . ?
C1' B3' H3' 121.8 . . ?
B7' B3' H3' 120.4 . . ?
B6' B3' H3' 120.1 . . ?
B4' B3' H3' 130.4 . . ?
B2' B3' H3' 131.2 . . ?
C1' B4' B8' 108.11(15) . . ?
C1' B4' B7' 108.55(14) . . ?
B8' B4' B7' 60.79(11) . . ?
C1' B4' B3' 55.05(11) . . ?
B8' B4' B3' 101.75(14) . . ?
B7' B4' B3' 59.52(10) . . ?
C1' B4' B5' 54.74(11) . . ?
B8' B4' B5' 59.37(11) . . ?
B7' B4' B5' 102.04(14) . . ?
B3' B4' B5' 89.83(13) . . ?
C1' B4' H4' 122.0 . . ?
B8' B4' H4' 121.1 . . ?
B7' B4' H4' 120.8 . . ?
B3' B4' H4' 130.9 . . ?
B5' B4' H4' 131.0 . . ?
C1' B5' B9' 108.77(14) . . ?
C1' B5' B8' 108.16(15) . . ?
B9' B5' B8' 61.11(11) . . ?
C1' B5' B2' 54.96(11) . . ?
B9' B5' B2' 59.67(11) . . ?
B8' B5' B2' 101.89(13) . . ?
C1' B5' B4' 54.90(11) . . ?
B9' B5' B4' 102.41(14) . . ?
B8' B5' B4' 59.28(11) . . ?
B2' B5' B4' 89.92(13) . . ?
C1' B5' H5' 122.0 . . ?
B9' B5' H5' 120.5 . . ?
B8' B5' H5' 121.1 . . ?
B2' B5' H5' 130.9 . . ?
B4' B5' H5' 130.9 . . ?
O1' B6' B10' 126.00(14) . . ?
O1' B6' B2' 115.08(13) . . ?
B10' B6' B2' 110.55(13) . . ?
O1' B6' B3' 116.45(13) . . ?
B10' B6' B3' 110.17(13) . . ?
B2' B6' B3' 60.60(10) . . ?
O1' B6' B9' 132.40(14) . . ?
B10' B6' B9' 56.75(10) . . ?
B2' B6' B9' 58.82(10) . . ?
B3' B6' B9' 100.93(13) . . ?
O1' B6' B7' 134.79(14) . . ?
B10' B6' B7' 56.29(10) . . ?
B2' B6' B7' 100.85(13) . . ?
B3' B6' B7' 58.70(10) . . ?
B9' B6' B7' 89.06(11) . . ?
B10' B7' B3' 111.57(13) . . ?
B10' B7' B4' 111.87(14) . . ?
B3' B7' B4' 60.68(11) . . ?
B10' B7' B8' 57.12(11) . . ?
B3' B7' B8' 101.62(13) . . ?
B4' B7' B8' 59.45(11) . . ?
B10' B7' B6' 56.99(10) . . ?
B3' B7' B6' 59.53(10) . . ?
B4' B7' B6' 102.31(13) . . ?
B8' B7' B6' 90.12(12) . . ?
B10' B7' H7' 118.7 . . ?
B3' B7' H7' 120.6 . . ?
B4' B7' H7' 120.2 . . ?
B8' B7' H7' 131.2 . . ?
B6' B7' H7' 130.9 . . ?
B10' B8' B4' 112.18(14) . . ?
B10' B8' B5' 112.03(14) . . ?
B4' B8' B5' 61.36(12) . . ?
B10' B8' B7' 57.15(11) . . ?
B4' B8' B7' 59.76(11) . . ?
B5' B8' B7' 102.71(13) . . ?
B10' B8' B9' 57.41(11) . . ?
B4' B8' B9' 102.65(13) . . ?
B5' B8' B9' 59.35(11) . . ?
B7' B8' B9' 90.74(12) . . ?
B10' B8' H8' 118.5 . . ?
B4' B8' H8' 119.9 . . ?
B5' B8' H8' 120.1 . . ?
B7' B8' H8' 130.7 . . ?
B9' B8' H8' 130.8 . . ?
B10' B9' B5' 111.69(14) . . ?
B10' B9' B2' 111.27(13) . . ?
B5' B9' B2' 60.69(11) . . ?
B10' B9' B8' 56.85(11) . . ?
B5' B9' B8' 59.54(11) . . ?
B2' B9' B8' 101.49(13) . . ?
B10' B9' B6' 56.94(10) . . ?
B5' B9' B6' 102.42(13) . . ?
B2' B9' B6' 59.44(10) . . ?
B8' B9' B6' 90.09(12) . . ?
B10' B9' H9' 118.9 . . ?
B5' B9' H9' 120.2 . . ?
B2' B9' H9' 120.7 . . ?
B8' B9' H9' 131.2 . . ?
B6' B9' H9' 130.8 . . ?
B8' B10' B7' 65.73(12) . . ?
B8' B10' B9' 65.74(12) . . ?
B7' B10' B9' 100.92(14) . . ?
B8' B10' B6' 101.05(14) . . ?
B7' B10' B6' 66.73(11) . . ?
B9' B10' B6' 66.31(11) . . ?
B8' B10' H10' 129.8 . . ?
B7' B10' H10' 129.4 . . ?
B9' B10' H10' 129.6 . . ?
B6' B10' H10' 129.1 . . ?
B6' O1' C2' 117.46(12) . . ?
B6' O1' Na1 113.59(9) . . ?
C2' O1' Na1 113.12(9) . . ?
C3' O2' C4' 114.75(13) . . ?
C3' O2' Na1 106.47(9) . . ?
C4' O2' Na1 119.53(10) . . ?
N2' N1' C5' 115.58(15) . . ?
N2' N1' Na1 134.96(12) . . ?
C5' N1' Na1 104.55(11) . . ?
N3' N2' N1' 174.4(2) . . ?
O1' C2' C3' 109.46(13) . . ?
O1' C2' H2'A 109.8 . . ?
C3' C2' H2'A 109.8 . . ?
O1' C2' H2'B 109.8 . . ?
C3' C2' H2'B 109.8 . . ?
H2'A C2' H2'B 108.2 . . ?
O2' C3' C2' 111.67(14) . . ?
O2' C3' H3'A 109.3 . . ?
C2' C3' H3'A 109.3 . . ?
O2' C3' H3'B 109.3 . . ?
C2' C3' H3'B 109.3 . . ?
H3'A C3' H3'B 107.9 . . ?
O2' C4' C5' 107.29(13) . . ?
O2' C4' H4'A 110.3 . . ?
C5' C4' H4'A 110.3 . . ?
O2' C4' H4'B 110.3 . . ?
C5' C4' H4'B 110.3 . . ?
H4'A C4' H4'B 108.5 . . ?
C4' C5' N1' 108.15(14) . . ?
C4' C5' H5'A 110.1 . . ?
N1' C5' H5'A 110.1 . . ?
C4' C5' H5'B 110.1 . . ?
N1' C5' H5'B 110.1 . . ?
H5'A C5' H5'B 108.4 . . ?
C14 N1S C6 108.48(11) . . ?
C14 N1S C18 111.04(12) . . ?
C6 N1S C18 108.42(11) . . ?
C14 N1S C10 108.68(11) . . ?
C6 N1S C10 111.35(12) . . ?
C18 N1S C10 108.88(11) . . ?
C7 C6 N1S 115.73(12) . . ?
C7 C6 H6A 108.3 . . ?
N1S C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
N1S C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 C8 109.91(14) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 112.25(15) . . ?
C7 C8 C9" 111.6(4) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8C 109.2 . . ?
C9" C8 H8C 109.3 . . ?
C7 C8 H8D 109.3 . . ?
C9" C8 H8D 109.4 . . ?
H8C C8 H8D 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9" H9"A 109.5 . . ?
C8 C9" H9"B 109.5 . . ?
H9"A C9" H9"B 109.5 . . ?
C8 C9" H9"C 109.5 . . ?
H9"A C9" H9"C 109.5 . . ?
H9"B C9" H9"C 109.5 . . ?
C11 C10 N1S 116.01(13) . . ?
C11 C10 H10A 108.3 . . ?
N1S C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
N1S C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 C12 109.64(14) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 112.12(15) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1S C14 C15 115.35(12) . . ?
N1S C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N1S C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 110.95(14) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.44(16) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1S 115.93(12) . . ?
C19 C18 H18A 108.3 . . ?
N1S C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
N1S C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 110.34(13) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.20(15) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
B5 C1 B2 B9 -27.34(14) . . . . ?
B3 C1 B2 B9 91.81(14) . . . . ?
B4 C1 B2 B9 32.67(18) . . . . ?
B5 C1 B2 B6 -92.54(14) . . . . ?
B3 C1 B2 B6 26.61(13) . . . . ?
B4 C1 B2 B6 -32.53(18) . . . . ?
B5 C1 B2 B3 -119.16(14) . . . . ?
B4 C1 B2 B3 -59.15(14) . . . . ?
B3 C1 B2 B5 119.16(14) . . . . ?
B4 C1 B2 B5 60.01(14) . . . . ?
B5 C1 B3 B6 32.70(18) . . . . ?
B2 C1 B3 B6 -27.04(13) . . . . ?
B4 C1 B3 B6 92.78(15) . . . . ?
B5 C1 B3 B7 -33.20(18) . . . . ?
B2 C1 B3 B7 -92.94(13) . . . . ?
B4 C1 B3 B7 26.88(14) . . . . ?
B5 C1 B3 B2 59.73(13) . . . . ?
B4 C1 B3 B2 119.82(14) . . . . ?
B5 C1 B3 B4 -60.09(14) . . . . ?
B2 C1 B3 B4 -119.82(14) . . . . ?
B9 B2 B3 C1 -104.19(15) . . . . ?
B6 B2 B3 C1 -150.49(14) . . . . ?
B5 B2 B3 C1 -45.48(12) . . . . ?
C1 B2 B3 B6 150.49(14) . . . . ?
B9 B2 B3 B6 46.30(12) . . . . ?
B5 B2 B3 B6 105.01(13) . . . . ?
C1 B2 B3 B7 104.30(14) . . . . ?
B9 B2 B3 B7 0.11(16) . . . . ?
B6 B2 B3 B7 -46.19(11) . . . . ?
B5 B2 B3 B7 58.82(14) . . . . ?
C1 B2 B3 B4 45.65(12) . . . . ?
B9 B2 B3 B4 -58.53(14) . . . . ?
B6 B2 B3 B4 -104.83(13) . . . . ?
B5 B2 B3 B4 0.18(13) . . . . ?
B5 C1 B4 B8 27.16(15) . . . . ?
B3 C1 B4 B8 -91.85(15) . . . . ?
B2 C1 B4 B8 -32.65(19) . . . . ?
B5 C1 B4 B7 91.92(16) . . . . ?
B3 C1 B4 B7 -27.08(14) . . . . ?
B2 C1 B4 B7 32.12(19) . . . . ?
B5 C1 B4 B3 119.00(14) . . . . ?
B2 C1 B4 B3 59.20(13) . . . . ?
B3 C1 B4 B5 -119.00(14) . . . . ?
B2 C1 B4 B5 -59.80(14) . . . . ?
B6 B3 B4 C1 -105.08(14) . . . . ?
B7 B3 B4 C1 -150.20(15) . . . . ?
B2 B3 B4 C1 -45.50(12) . . . . ?
C1 B3 B4 B8 103.88(15) . . . . ?
B6 B3 B4 B8 -1.20(16) . . . . ?
B7 B3 B4 B8 -46.32(12) . . . . ?
B2 B3 B4 B8 58.39(14) . . . . ?
C1 B3 B4 B7 150.20(15) . . . . ?
B6 B3 B4 B7 45.12(12) . . . . ?
B2 B3 B4 B7 104.70(12) . . . . ?
C1 B3 B4 B5 45.32(12) . . . . ?
B6 B3 B4 B5 -59.76(14) . . . . ?
B7 B3 B4 B5 -104.88(14) . . . . ?
B2 B3 B4 B5 -0.18(13) . . . . ?
B3 C1 B5 B9 -32.19(18) . . . . ?
B2 C1 B5 B9 27.42(14) . . . . ?
B4 C1 B5 B9 -91.89(15) . . . . ?
B3 C1 B5 B8 32.54(19) . . . . ?
B2 C1 B5 B8 92.16(16) . . . . ?
B4 C1 B5 B8 -27.16(15) . . . . ?
B3 C1 B5 B2 -59.62(13) . . . . ?
B4 C1 B5 B2 -119.32(14) . . . . ?
B3 C1 B5 B4 59.70(14) . . . . ?
B2 C1 B5 B4 119.32(14) . . . . ?
B9 B2 B5 C1 149.61(15) . . . . ?
B6 B2 B5 C1 104.11(14) . . . . ?
B3 B2 B5 C1 45.60(11) . . . . ?
C1 B2 B5 B9 -149.61(15) . . . . ?
B6 B2 B5 B9 -45.50(12) . . . . ?
B3 B2 B5 B9 -104.01(13) . . . . ?
C1 B2 B5 B8 -104.28(15) . . . . ?
B9 B2 B5 B8 45.33(13) . . . . ?
B6 B2 B5 B8 -0.17(16) . . . . ?
B3 B2 B5 B8 -58.68(14) . . . . ?
C1 B2 B5 B4 -45.78(12) . . . . ?
B9 B2 B5 B4 103.83(14) . . . . ?
B6 B2 B5 B4 58.33(14) . . . . ?
B3 B2 B5 B4 -0.17(13) . . . . ?
B8 B4 B5 C1 -149.75(16) . . . . ?
B7 B4 B5 C1 -104.61(15) . . . . ?
B3 B4 B5 C1 -45.60(12) . . . . ?
C1 B4 B5 B9 104.63(15) . . . . ?
B8 B4 B5 B9 -45.11(13) . . . . ?
B7 B4 B5 B9 0.02(16) . . . . ?
B3 B4 B5 B9 59.03(14) . . . . ?
C1 B4 B5 B8 149.75(16) . . . . ?
B7 B4 B5 B8 45.13(13) . . . . ?
B3 B4 B5 B8 104.15(13) . . . . ?
C1 B4 B5 B2 45.77(11) . . . . ?
B8 B4 B5 B2 -103.97(14) . . . . ?
B7 B4 B5 B2 -58.84(15) . . . . ?
B3 B4 B5 B2 0.17(13) . . . . ?
C1 B3 B6 O1" 123.1(5) . . . . ?
B7 B3 B6 O1" -135.3(5) . . . . ?
B2 B3 B6 O1" 97.6(5) . . . . ?
B4 B3 B6 O1" -179.1(5) . . . . ?
C1 B3 B6 O1 132.56(17) . . . . ?
B7 B3 B6 O1 -125.89(18) . . . . ?
B2 B3 B6 O1 107.07(17) . . . . ?
B4 B3 B6 O1 -169.68(16) . . . . ?
C1 B3 B6 B10 -77.44(18) . . . . ?
B7 B3 B6 B10 24.11(13) . . . . ?
B2 B3 B6 B10 -102.93(15) . . . . ?
B4 B3 B6 B10 -19.68(18) . . . . ?
C1 B3 B6 B2 25.49(12) . . . . ?
B7 B3 B6 B2 127.04(13) . . . . ?
B4 B3 B6 B2 83.25(13) . . . . ?
C1 B3 B6 B9 -18.93(16) . . . . ?
B7 B3 B6 B9 82.62(12) . . . . ?
B2 B3 B6 B9 -44.42(11) . . . . ?
B4 B3 B6 B9 38.82(14) . . . . ?
C1 B3 B6 B7 -101.55(15) . . . . ?
B2 B3 B6 B7 -127.04(13) . . . . ?
B4 B3 B6 B7 -43.79(12) . . . . ?
C1 B2 B6 O1" -151.9(4) . . . . ?
B9 B2 B6 O1" 107.0(4) . . . . ?
B3 B2 B6 O1" -126.7(4) . . . . ?
B5 B2 B6 O1" 151.4(4) . . . . ?
C1 B2 B6 O1 -126.22(18) . . . . ?
B9 B2 B6 O1 132.64(19) . . . . ?
B3 B2 B6 O1 -101.03(18) . . . . ?
B5 B2 B6 O1 177.06(17) . . . . ?
C1 B2 B6 B10 77.51(16) . . . . ?
B9 B2 B6 B10 -23.64(13) . . . . ?
B3 B2 B6 B10 102.69(14) . . . . ?
B5 B2 B6 B10 20.79(17) . . . . ?
C1 B2 B6 B3 -25.18(12) . . . . ?
B9 B2 B6 B3 -126.33(13) . . . . ?
B5 B2 B6 B3 -81.91(13) . . . . ?
C1 B2 B6 B9 101.15(14) . . . . ?
B3 B2 B6 B9 126.33(13) . . . . ?
B5 B2 B6 B9 44.43(12) . . . . ?
C1 B2 B6 B7 19.24(16) . . . . ?
B9 B2 B6 B7 -81.91(12) . . . . ?
B3 B2 B6 B7 44.42(11) . . . . ?
B5 B2 B6 B7 -37.48(14) . . . . ?
C1 B4 B7 B10 -77.03(18) . . . . ?
B8 B4 B7 B10 23.53(13) . . . . ?
B3 B4 B7 B10 -102.46(14) . . . . ?
B5 B4 B7 B10 -20.72(18) . . . . ?
C1 B4 B7 B3 25.42(13) . . . . ?
B8 B4 B7 B3 125.98(13) . . . . ?
B5 B4 B7 B3 81.73(13) . . . . ?
C1 B4 B7 B8 -100.56(16) . . . . ?
B3 B4 B7 B8 -125.98(13) . . . . ?
B5 B4 B7 B8 -44.25(12) . . . . ?
C1 B4 B7 B6 -17.95(18) . . . . ?
B8 B4 B7 B6 82.61(13) . . . . ?
B3 B4 B7 B6 -43.38(11) . . . . ?
B5 B4 B7 B6 38.36(16) . . . . ?
C1 B3 B7 B10 78.50(17) . . . . ?
B6 B3 B7 B10 -24.27(14) . . . . ?
B2 B3 B7 B10 21.08(17) . . . . ?
B4 B3 B7 B10 104.18(16) . . . . ?
C1 B3 B7 B4 -25.68(13) . . . . ?
B6 B3 B7 B4 -128.45(14) . . . . ?
B2 B3 B7 B4 -83.10(13) . . . . ?
C1 B3 B7 B8 19.54(16) . . . . ?
B6 B3 B7 B8 -83.23(13) . . . . ?
B2 B3 B7 B8 -37.88(15) . . . . ?
B4 B3 B7 B8 45.22(13) . . . . ?
C1 B3 B7 B6 102.77(14) . . . . ?
B2 B3 B7 B6 45.35(11) . . . . ?
B4 B3 B7 B6 128.45(14) . . . . ?
O1" B6 B7 B10 -85.6(6) . . . . ?
O1 B6 B7 B10 -115.2(2) . . . . ?
B3 B6 B7 B10 152.75(16) . . . . ?
B2 B6 B7 B10 107.76(15) . . . . ?
B9 B6 B7 B10 49.99(13) . . . . ?
O1" B6 B7 B4 165.9(6) . . . . ?
O1 B6 B7 B4 136.4(2) . . . . ?
B10 B6 B7 B4 -108.45(16) . . . . ?
B3 B6 B7 B4 44.31(12) . . . . ?
B2 B6 B7 B4 -0.69(15) . . . . ?
B9 B6 B7 B4 -58.46(14) . . . . ?
O1" B6 B7 B3 121.6(6) . . . . ?
O1 B6 B7 B3 92.1(2) . . . . ?
B10 B6 B7 B3 -152.75(16) . . . . ?
B2 B6 B7 B3 -45.00(11) . . . . ?
B9 B6 B7 B3 -102.77(13) . . . . ?
O1" B6 B7 B8 -135.5(6) . . . . ?
O1 B6 B7 B8 -165.0(2) . . . . ?
B10 B6 B7 B8 -49.83(13) . . . . ?
B3 B6 B7 B8 102.93(13) . . . . ?
B2 B6 B7 B8 57.93(13) . . . . ?
B9 B6 B7 B8 0.16(13) . . . . ?
C1 B4 B8 B10 78.67(18) . . . . ?
B7 B4 B8 B10 -23.54(13) . . . . ?
B3 B4 B8 B10 22.17(18) . . . . ?
B5 B4 B8 B10 104.18(16) . . . . ?
C1 B4 B8 B5 -25.51(14) . . . . ?
B7 B4 B8 B5 -127.72(14) . . . . ?
B3 B4 B8 B5 -82.01(13) . . . . ?
C1 B4 B8 B7 102.21(15) . . . . ?
B3 B4 B8 B7 45.72(12) . . . . ?
B5 B4 B8 B7 127.72(14) . . . . ?
C1 B4 B8 B9 18.83(18) . . . . ?
B7 B4 B8 B9 -83.38(14) . . . . ?
B3 B4 B8 B9 -37.66(16) . . . . ?
B5 B4 B8 B9 44.34(13) . . . . ?
C1 B5 B8 B10 -77.95(19) . . . . ?
B9 B5 B8 B10 23.73(14) . . . . ?
B2 B5 B8 B10 -20.80(19) . . . . ?
B4 B5 B8 B10 -103.85(16) . . . . ?
C1 B5 B8 B4 25.90(14) . . . . ?
B9 B5 B8 B4 127.58(14) . . . . ?
B2 B5 B8 B4 83.05(14) . . . . ?
C1 B5 B8 B7 -18.43(19) . . . . ?
B9 B5 B8 B7 83.25(14) . . . . ?
B2 B5 B8 B7 38.72(17) . . . . ?
B4 B5 B8 B7 -44.33(12) . . . . ?
C1 B5 B8 B9 -101.68(16) . . . . ?
B2 B5 B8 B9 -44.53(12) . . . . ?
B4 B5 B8 B9 -127.58(14) . . . . ?
B4 B7 B8 B10 153.89(15) . . . . ?
B3 B7 B8 B10 107.95(13) . . . . ?
B6 B7 B8 B10 49.63(11) . . . . ?
B10 B7 B8 B4 -153.89(15) . . . . ?
B3 B7 B8 B4 -45.94(12) . . . . ?
B6 B7 B8 B4 -104.27(13) . . . . ?
B10 B7 B8 B5 -108.56(15) . . . . ?
B4 B7 B8 B5 45.34(13) . . . . ?
B3 B7 B8 B5 -0.61(16) . . . . ?
B6 B7 B8 B5 -58.93(15) . . . . ?
B10 B7 B8 B9 -49.79(12) . . . . ?
B4 B7 B8 B9 104.11(14) . . . . ?
B3 B7 B8 B9 58.17(14) . . . . ?
B6 B7 B8 B9 -0.16(13) . . . . ?
C1 B2 B9 B10 -78.00(18) . . . . ?
B6 B2 B9 B10 23.82(14) . . . . ?
B3 B2 B9 B10 -21.33(18) . . . . ?
B5 B2 B9 B10 -103.78(16) . . . . ?
C1 B2 B9 B5 25.79(13) . . . . ?
B6 B2 B9 B5 127.60(13) . . . . ?
B3 B2 B9 B5 82.46(13) . . . . ?
C1 B2 B9 B8 -18.80(18) . . . . ?
B6 B2 B9 B8 83.02(13) . . . . ?
B3 B2 B9 B8 37.87(16) . . . . ?
B5 B2 B9 B8 -44.58(13) . . . . ?
C1 B2 B9 B6 -101.82(14) . . . . ?
B3 B2 B9 B6 -45.15(11) . . . . ?
B5 B2 B9 B6 -127.60(13) . . . . ?
C1 B5 B9 B10 77.72(18) . . . . ?
B8 B5 B9 B10 -23.54(14) . . . . ?
B2 B5 B9 B10 103.77(15) . . . . ?
B4 B5 B9 B10 20.58(18) . . . . ?
C1 B5 B9 B2 -26.05(13) . . . . ?
B8 B5 B9 B2 -127.32(14) . . . . ?
B4 B5 B9 B2 -83.20(13) . . . . ?
C1 B5 B9 B8 101.27(16) . . . . ?
B2 B5 B9 B8 127.32(14) . . . . ?
B4 B5 B9 B8 44.12(12) . . . . ?
C1 B5 B9 B6 18.54(17) . . . . ?
B8 B5 B9 B6 -82.73(13) . . . . ?
B2 B5 B9 B6 44.59(11) . . . . ?
B4 B5 B9 B6 -38.61(15) . . . . ?
B4 B8 B9 B10 108.42(15) . . . . ?
B5 B8 B9 B10 153.84(15) . . . . ?
B7 B8 B9 B10 49.52(12) . . . . ?
B10 B8 B9 B2 -108.51(15) . . . . ?
B4 B8 B9 B2 -0.09(17) . . . . ?
B5 B8 B9 B2 45.33(13) . . . . ?
B7 B8 B9 B2 -58.99(15) . . . . ?
B10 B8 B9 B5 -153.84(15) . . . . ?
B4 B8 B9 B5 -45.41(13) . . . . ?
B7 B8 B9 B5 -104.31(14) . . . . ?
B10 B8 B9 B6 -49.36(12) . . . . ?
B4 B8 B9 B6 59.06(15) . . . . ?
B5 B8 B9 B6 104.47(13) . . . . ?
B7 B8 B9 B6 0.16(13) . . . . ?
O1" B6 B9 B10 102.1(4) . . . . ?
O1 B6 B9 B10 113.6(3) . . . . ?
B3 B6 B9 B10 -108.12(14) . . . . ?
B2 B6 B9 B10 -153.48(15) . . . . ?
B7 B6 B9 B10 -49.61(12) . . . . ?
O1" B6 B9 B2 -104.4(4) . . . . ?
O1 B6 B9 B2 -92.9(3) . . . . ?
B10 B6 B9 B2 153.48(15) . . . . ?
B3 B6 B9 B2 45.36(11) . . . . ?
B7 B6 B9 B2 103.87(12) . . . . ?
O1" B6 B9 B5 -149.6(4) . . . . ?
O1 B6 B9 B5 -138.1(2) . . . . ?
B10 B6 B9 B5 108.30(15) . . . . ?
B3 B6 B9 B5 0.18(15) . . . . ?
B2 B6 B9 B5 -45.18(12) . . . . ?
B7 B6 B9 B5 58.68(13) . . . . ?
O1" B6 B9 B8 151.6(4) . . . . ?
O1 B6 B9 B8 163.0(2) . . . . ?
B10 B6 B9 B8 49.46(13) . . . . ?
B3 B6 B9 B8 -58.67(14) . . . . ?
B2 B6 B9 B8 -104.03(14) . . . . ?
B7 B6 B9 B8 -0.16(13) . . . . ?
B4 B7 B10 B8 -24.12(14) . . . . ?
B3 B7 B10 B8 -89.84(14) . . . . ?
B6 B7 B10 B8 -114.68(14) . . . . ?
B4 B7 B10 B6 90.57(15) . . . . ?
B3 B7 B10 B6 24.85(14) . . . . ?
B8 B7 B10 B6 114.68(14) . . . . ?
B4 B7 B10 B9 32.54(18) . . . . ?
B3 B7 B10 B9 -33.18(18) . . . . ?
B8 B7 B10 B9 56.66(14) . . . . ?
B6 B7 B10 B9 -58.03(12) . . . . ?
B4 B8 B10 B7 24.17(14) . . . . ?
B5 B8 B10 B7 91.02(15) . . . . ?
B9 B8 B10 B7 115.25(13) . . . . ?
B4 B8 B10 B6 -33.80(18) . . . . ?
B5 B8 B10 B6 33.05(18) . . . . ?
B7 B8 B10 B6 -57.97(12) . . . . ?
B9 B8 B10 B6 57.28(12) . . . . ?
B4 B8 B10 B9 -91.08(15) . . . . ?
B5 B8 B10 B9 -24.23(14) . . . . ?
B7 B8 B10 B9 -115.25(13) . . . . ?
O1" B6 B10 B7 138.8(4) . . . . ?
O1 B6 B10 B7 118.2(2) . . . . ?
B3 B6 B10 B7 -24.91(14) . . . . ?
B2 B6 B10 B7 -89.93(14) . . . . ?
B9 B6 B10 B7 -114.04(14) . . . . ?
O1" B6 B10 B8 -164.0(4) . . . . ?
O1 B6 B10 B8 175.4(2) . . . . ?
B3 B6 B10 B8 32.36(17) . . . . ?
B2 B6 B10 B8 -32.66(17) . . . . ?
B9 B6 B10 B8 -56.78(13) . . . . ?
B7 B6 B10 B8 57.27(13) . . . . ?
O1" B6 B10 B9 -107.2(4) . . . . ?
O1 B6 B10 B9 -127.8(2) . . . . ?
B3 B6 B10 B9 89.14(15) . . . . ?
B2 B6 B10 B9 24.11(14) . . . . ?
B7 B6 B10 B9 114.04(14) . . . . ?
B2 B9 B10 B7 33.75(18) . . . . ?
B5 B9 B10 B7 -32.57(18) . . . . ?
B8 B9 B10 B7 -56.80(13) . . . . ?
B6 B9 B10 B7 58.37(12) . . . . ?
B2 B9 B10 B8 90.55(16) . . . . ?
B5 B9 B10 B8 24.23(14) . . . . ?
B6 B9 B10 B8 115.17(13) . . . . ?
B2 B9 B10 B6 -24.62(14) . . . . ?
B5 B9 B10 B6 -90.94(14) . . . . ?
B8 B9 B10 B6 -115.17(13) . . . . ?
B10 B6 O1 C2 -7.0(3) . . . . ?
B3 B6 O1 C2 136.1(2) . . . . ?
B2 B6 O1 C2 -158.05(18) . . . . ?
B9 B6 O1 C2 -88.4(3) . . . . ?
B7 B6 O1 C2 69.2(3) . . . . ?
B10 B6 O1 Na1 124.41(18) . . . . ?
B3 B6 O1 Na1 -92.55(17) . . . . ?
B2 B6 O1 Na1 -26.7(2) . . . . ?
B9 B6 O1 Na1 43.0(3) . . . . ?
B7 B6 O1 Na1 -159.45(14) . . . . ?
B6 O1 C2 C3 79.9(3) . . . . ?
Na1 O1 C2 C3 -54.5(2) . . . . ?
C4 O2 C3 C2 -175.6(2) . . . . ?
Na1 O2 C3 C2 -30.0(3) . . . . ?
O1 C2 C3 O2 57.2(3) . . . . ?
B10 B6 O1" C2" -8.6(8) . . . . ?
B3 B6 O1" C2" 150.4(5) . . . . ?
B2 B6 O1" C2" -137.9(6) . . . . ?
B9 B6 O1" C2" -72.0(7) . . . . ?
B7 B6 O1" C2" 56.6(10) . . . . ?
B10 B6 O1" Na1 141.7(3) . . . . ?
B3 B6 O1" Na1 -59.2(7) . . . . ?
B2 B6 O1" Na1 12.4(6) . . . . ?
B9 B6 O1" Na1 78.3(5) . . . . ?
B7 B6 O1" Na1 -153.1(3) . . . . ?
B6 O1" C2" C3" -177.3(6) . . . . ?
Na1 O1" C2" C3" 30.6(8) . . . . ?
C4 O2" C3" C2" -76.2(8) . . . . ?
Na1 O2" C3" C2" 51.0(7) . . . . ?
O1" C2" C3" O2" -57.4(9) . . . . ?
C3 O2 C4 C5 155.1(2) . . . . ?
Na1 O2 C4 C5 12.0(3) . . . . ?
C3" O2" C4 C5 166.1(5) . . . . ?
Na1 O2" C4 C5 46.3(4) . . . . ?
N2 N1 C5 C4 -137.31(15) . . . . ?
Na1 N1 C5 C4 65.97(13) . . . . ?
O2 C4 C5 N1 -56.5(2) . . . . ?
O2" C4 C5 N1 -77.7(4) . . . . ?
B3' C1' B2' B9' 92.11(14) . . . . ?
B5' C1' B2' B9' -27.22(14) . . . . ?
B4' C1' B2' B9' 32.69(19) . . . . ?
B3' C1' B2' B6' 26.28(13) . . . . ?
B5' C1' B2' B6' -93.05(14) . . . . ?
B4' C1' B2' B6' -33.14(18) . . . . ?
B3' C1' B2' B5' 119.33(13) . . . . ?
B4' C1' B2' B5' 59.91(14) . . . . ?
B5' C1' B2' B3' -119.33(13) . . . . ?
B4' C1' B2' B3' -59.42(14) . . . . ?
B2' C1' B3' B7' -91.83(14) . . . . ?
B5' C1' B3' B7' -32.31(19) . . . . ?
B4' C1' B3' B7' 27.63(14) . . . . ?
B2' C1' B3' B6' -26.09(13) . . . . ?
B5' C1' B3' B6' 33.43(18) . . . . ?
B4' C1' B3' B6' 93.37(14) . . . . ?
B2' C1' B3' B4' -119.46(14) . . . . ?
B5' C1' B3' B4' -59.94(15) . . . . ?
B5' C1' B3' B2' 59.52(14) . . . . ?
B4' C1' B3' B2' 119.46(14) . . . . ?
B9' B2' B3' C1' -104.68(14) . . . . ?
B6' B2' B3' C1' -151.13(14) . . . . ?
B5' B2' B3' C1' -45.80(12) . . . . ?
C1' B2' B3' B7' 104.71(14) . . . . ?
B9' B2' B3' B7' 0.03(16) . . . . ?
B6' B2' B3' B7' -46.41(12) . . . . ?
B5' B2' B3' B7' 58.91(14) . . . . ?
C1' B2' B3' B6' 151.13(14) . . . . ?
B9' B2' B3' B6' 46.45(12) . . . . ?
B5' B2' B3' B6' 105.33(12) . . . . ?
C1' B2' B3' B4' 45.69(12) . . . . ?
B9' B2' B3' B4' -59.00(14) . . . . ?
B6' B2' B3' B4' -105.44(12) . . . . ?
B5' B2' B3' B4' -0.12(13) . . . . ?
B2' C1' B4' B8' -32.09(19) . . . . ?
B3' C1' B4' B8' -91.89(15) . . . . ?
B5' C1' B4' B8' 27.42(14) . . . . ?
B2' C1' B4' B7' 32.33(19) . . . . ?
B3' C1' B4' B7' -27.47(14) . . . . ?
B5' C1' B4' B7' 91.84(16) . . . . ?
B2' C1' B4' B3' 59.80(14) . . . . ?
B5' C1' B4' B3' 119.31(14) . . . . ?
B2' C1' B4' B5' -59.51(14) . . . . ?
B3' C1' B4' B5' -119.31(14) . . . . ?
B7' B3' B4' C1' -149.51(16) . . . . ?
B6' B3' B4' C1' -103.91(15) . . . . ?
B2' B3' B4' C1' -45.29(12) . . . . ?
C1' B3' B4' B8' 104.00(16) . . . . ?
B7' B3' B4' B8' -45.51(12) . . . . ?
B6' B3' B4' B8' 0.08(16) . . . . ?
B2' B3' B4' B8' 58.71(14) . . . . ?
C1' B3' B4' B7' 149.51(16) . . . . ?
B6' B3' B4' B7' 45.60(12) . . . . ?
B2' B3' B4' B7' 104.22(13) . . . . ?
C1' B3' B4' B5' 45.40(12) . . . . ?
B7' B3' B4' B5' -104.11(13) . . . . ?
B6' B3' B4' B5' -58.51(14) . . . . ?
B2' B3' B4' B5' 0.11(12) . . . . ?
B2' C1' B5' B9' 27.18(13) . . . . ?
B3' C1' B5' B9' -32.70(19) . . . . ?
B4' C1' B5' B9' -92.22(15) . . . . ?
B2' C1' B5' B8' 91.99(15) . . . . ?
B3' C1' B5' B8' 32.12(19) . . . . ?
B4' C1' B5' B8' -27.40(15) . . . . ?
B3' C1' B5' B2' -59.87(13) . . . . ?
B4' C1' B5' B2' -119.39(14) . . . . ?
B2' C1' B5' B4' 119.39(14) . . . . ?
B3' C1' B5' B4' 59.52(14) . . . . ?
B9' B2' B5' C1' 149.93(15) . . . . ?
B6' B2' B5' C1' 104.57(14) . . . . ?
B3' B2' B5' C1' 45.58(11) . . . . ?
C1' B2' B5' B9' -149.93(15) . . . . ?
B6' B2' B5' B9' -45.36(12) . . . . ?
B3' B2' B5' B9' -104.35(12) . . . . ?
C1' B2' B5' B8' -103.97(15) . . . . ?
B9' B2' B5' B8' 45.96(13) . . . . ?
B6' B2' B5' B8' 0.60(17) . . . . ?
B3' B2' B5' B8' -58.39(14) . . . . ?
C1' B2' B5' B4' -45.47(12) . . . . ?
B9' B2' B5' B4' 104.47(13) . . . . ?
B6' B2' B5' B4' 59.11(14) . . . . ?
B3' B2' B5' B4' 0.11(12) . . . . ?
B8' B4' B5' C1' -149.42(16) . . . . ?
B7' B4' B5' C1' -104.34(15) . . . . ?
B3' B4' B5' C1' -45.63(12) . . . . ?
C1' B4' B5' B9' 104.36(15) . . . . ?
B8' B4' B5' B9' -45.06(12) . . . . ?
B7' B4' B5' B9' 0.02(16) . . . . ?
B3' B4' B5' B9' 58.73(14) . . . . ?
C1' B4' B5' B8' 149.42(16) . . . . ?
B7' B4' B5' B8' 45.08(12) . . . . ?
B3' B4' B5' B8' 103.80(13) . . . . ?
C1' B4' B5' B2' 45.51(12) . . . . ?
B8' B4' B5' B2' -103.91(13) . . . . ?
B7' B4' B5' B2' -58.83(14) . . . . ?
B3' B4' B5' B2' -0.12(12) . . . . ?
C1' B2' B6' O1' -132.30(15) . . . . ?
B9' B2' B6' O1' 125.95(15) . . . . ?
B5' B2' B6' O1' 170.14(14) . . . . ?
B3' B2' B6' O1' -107.51(15) . . . . ?
C1' B2' B6' B10' 77.42(17) . . . . ?
B9' B2' B6' B10' -24.33(13) . . . . ?
B5' B2' B6' B10' 19.86(17) . . . . ?
B3' B2' B6' B10' 102.21(14) . . . . ?
C1' B2' B6' B3' -24.80(13) . . . . ?
B9' B2' B6' B3' -126.54(13) . . . . ?
B5' B2' B6' B3' -82.35(13) . . . . ?
C1' B2' B6' B9' 101.75(15) . . . . ?
B5' B2' B6' B9' 44.19(12) . . . . ?
B3' B2' B6' B9' 126.54(13) . . . . ?
C1' B2' B6' B7' 19.54(16) . . . . ?
B9' B2' B6' B7' -82.21(12) . . . . ?
B5' B2' B6' B7' -38.02(15) . . . . ?
B3' B2' B6' B7' 44.33(11) . . . . ?
C1' B3' B6' O1' 129.86(15) . . . . ?
B7' B3' B6' O1' -128.19(15) . . . . ?
B4' B3' B6' O1' -172.68(13) . . . . ?
B2' B3' B6' O1' 105.25(15) . . . . ?
C1' B3' B6' B10' -78.22(16) . . . . ?
B7' B3' B6' B10' 23.72(13) . . . . ?
B4' B3' B6' B10' -20.77(17) . . . . ?
B2' B3' B6' B10' -102.83(14) . . . . ?
C1' B3' B6' B2' 24.61(12) . . . . ?
B7' B3' B6' B2' 126.55(13) . . . . ?
B4' B3' B6' B2' 82.06(13) . . . . ?
C1' B3' B6' B9' -19.82(15) . . . . ?
B7' B3' B6' B9' 82.12(12) . . . . ?
B4' B3' B6' B9' 37.63(14) . . . . ?
B2' B3' B6' B9' -44.43(11) . . . . ?
C1' B3' B6' B7' -101.94(15) . . . . ?
B4' B3' B6' B7' -44.49(12) . . . . ?
B2' B3' B6' B7' -126.55(13) . . . . ?
C1' B3' B7' B10' 77.57(18) . . . . ?
B6' B3' B7' B10' -24.16(13) . . . . ?
B4' B3' B7' B10' 103.73(16) . . . . ?
B2' B3' B7' B10' 20.96(17) . . . . ?
C1' B3' B7' B4' -26.17(14) . . . . ?
B6' B3' B7' B4' -127.90(14) . . . . ?
B2' B3' B7' B4' -82.77(14) . . . . ?
C1' B3' B7' B8' 18.54(17) . . . . ?
B6' B3' B7' B8' -83.19(13) . . . . ?
B4' B3' B7' B8' 44.71(13) . . . . ?
B2' B3' B7' B8' -38.06(15) . . . . ?
C1' B3' B7' B6' 101.73(15) . . . . ?
B4' B3' B7' B6' 127.90(14) . . . . ?
B2' B3' B7' B6' 45.13(11) . . . . ?
C1' B4' B7' B10' -77.22(18) . . . . ?
B8' B4' B7' B10' 23.62(13) . . . . ?
B3' B4' B7' B10' -103.24(14) . . . . ?
B5' B4' B7' B10' -20.66(17) . . . . ?
C1' B4' B7' B3' 26.02(14) . . . . ?
B8' B4' B7' B3' 126.85(14) . . . . ?
B5' B4' B7' B3' 82.58(13) . . . . ?
C1' B4' B7' B8' -100.83(16) . . . . ?
B3' B4' B7' B8' -126.85(14) . . . . ?
B5' B4' B7' B8' -44.27(12) . . . . ?
C1' B4' B7' B6' -18.10(18) . . . . ?
B8' B4' B7' B6' 82.74(13) . . . . ?
B3' B4' B7' B6' -44.12(11) . . . . ?
B5' B4' B7' B6' 38.46(15) . . . . ?
O1' B6' B7' B10' -109.5(2) . . . . ?
B2' B6' B7' B10' 107.56(13) . . . . ?
B3' B6' B7' B10' 153.00(15) . . . . ?
B9' B6' B7' B10' 49.59(11) . . . . ?
O1' B6' B7' B3' 97.53(19) . . . . ?
B10' B6' B7' B3' -153.00(15) . . . . ?
B2' B6' B7' B3' -45.44(12) . . . . ?
B9' B6' B7' B3' -103.42(12) . . . . ?
O1' B6' B7' B4' 142.30(18) . . . . ?
B10' B6' B7' B4' -108.24(15) . . . . ?
B2' B6' B7' B4' -0.68(15) . . . . ?
B3' B6' B7' B4' 44.77(12) . . . . ?
B9' B6' B7' B4' -58.65(13) . . . . ?
O1' B6' B7' B8' -159.03(18) . . . . ?
B10' B6' B7' B8' -49.56(12) . . . . ?
B2' B6' B7' B8' 58.00(13) . . . . ?
B3' B6' B7' B8' 103.44(13) . . . . ?
B9' B6' B7' B8' 0.03(12) . . . . ?
C1' B4' B8' B10' 77.90(18) . . . . ?
B7' B4' B8' B10' -23.68(13) . . . . ?
B3' B4' B8' B10' 21.10(18) . . . . ?
B5' B4' B8' B10' 103.82(16) . . . . ?
C1' B4' B8' B5' -25.91(14) . . . . ?
B7' B4' B8' B5' -127.49(14) . . . . ?
B3' B4' B8' B5' -82.72(14) . . . . ?
C1' B4' B8' B7' 101.58(15) . . . . ?
B3' B4' B8' B7' 44.78(12) . . . . ?
B5' B4' B8' B7' 127.49(14) . . . . ?
C1' B4' B8' B9' 18.21(18) . . . . ?
B7' B4' B8' B9' -83.37(13) . . . . ?
B3' B4' B8' B9' -38.59(16) . . . . ?
B5' B4' B8' B9' 44.13(12) . . . . ?
C1' B5' B8' B10' -78.09(19) . . . . ?
B9' B5' B8' B10' 23.78(14) . . . . ?
B2' B5' B8' B10' -21.35(19) . . . . ?
B4' B5' B8' B10' -104.07(16) . . . . ?
C1' B5' B8' B4' 25.98(14) . . . . ?
B9' B5' B8' B4' 127.85(14) . . . . ?
B2' B5' B8' B4' 82.72(14) . . . . ?
C1' B5' B8' B7' -18.66(18) . . . . ?
B9' B5' B8' B7' 83.21(13) . . . . ?
B2' B5' B8' B7' 38.08(17) . . . . ?
B4' B5' B8' B7' -44.64(13) . . . . ?
C1' B5' B8' B9' -101.87(15) . . . . ?
B2' B5' B8' B9' -45.13(12) . . . . ?
B4' B5' B8' B9' -127.85(14) . . . . ?
B3' B7' B8' B10' 108.31(14) . . . . ?
B4' B7' B8' B10' 153.73(15) . . . . ?
B6' B7' B8' B10' 49.46(11) . . . . ?
B10' B7' B8' B4' -153.73(15) . . . . ?
B3' B7' B8' B4' -45.42(12) . . . . ?
B6' B7' B8' B4' -104.27(12) . . . . ?
B10' B7' B8' B5' -108.18(15) . . . . ?
B3' B7' B8' B5' 0.13(16) . . . . ?
B4' B7' B8' B5' 45.55(13) . . . . ?
B6' B7' B8' B5' -58.72(14) . . . . ?
B10' B7' B8' B9' -49.49(11) . . . . ?
B3' B7' B8' B9' 58.82(14) . . . . ?
B4' B7' B8' B9' 104.24(13) . . . . ?
B6' B7' B8' B9' -0.03(12) . . . . ?
C1' B5' B9' B10' 77.30(17) . . . . ?
B8' B5' B9' B10' -23.56(13) . . . . ?
B2' B5' B9' B10' 102.98(14) . . . . ?
B4' B5' B9' B10' 20.47(17) . . . . ?
C1' B5' B9' B2' -25.67(13) . . . . ?
B8' B5' B9' B2' -126.54(14) . . . . ?
B4' B5' B9' B2' -82.51(13) . . . . ?
C1' B5' B9' B8' 100.87(16) . . . . ?
B2' B5' B9' B8' 126.54(14) . . . . ?
B4' B5' B9' B8' 44.03(12) . . . . ?
C1' B5' B9' B6' 18.20(17) . . . . ?
B8' B5' B9' B6' -82.66(13) . . . . ?
B2' B5' B9' B6' 43.88(11) . . . . ?
B4' B5' B9' B6' -38.63(15) . . . . ?
C1' B2' B9' B10' -77.82(18) . . . . ?
B6' B2' B9' B10' 24.51(13) . . . . ?
B5' B2' B9' B10' -103.66(16) . . . . ?
B3' B2' B9' B10' -20.85(18) . . . . ?
C1' B2' B9' B5' 25.84(13) . . . . ?
B6' B2' B9' B5' 128.18(13) . . . . ?
B3' B2' B9' B5' 82.82(13) . . . . ?
C1' B2' B9' B8' -19.13(17) . . . . ?
B6' B2' B9' B8' 83.21(13) . . . . ?
B5' B2' B9' B8' -44.97(12) . . . . ?
B3' B2' B9' B8' 37.85(15) . . . . ?
C1' B2' B9' B6' -102.33(15) . . . . ?
B5' B2' B9' B6' -128.18(13) . . . . ?
B3' B2' B9' B6' -45.36(11) . . . . ?
B4' B8' B9' B10' 108.41(15) . . . . ?
B5' B8' B9' B10' 153.66(15) . . . . ?
B7' B8' B9' B10' 49.29(11) . . . . ?
B10' B8' B9' B5' -153.66(15) . . . . ?
B4' B8' B9' B5' -45.25(13) . . . . ?
B7' B8' B9' B5' -104.37(13) . . . . ?
B10' B8' B9' B2' -108.03(14) . . . . ?
B4' B8' B9' B2' 0.38(16) . . . . ?
B5' B8' B9' B2' 45.64(12) . . . . ?
B7' B8' B9' B2' -58.73(14) . . . . ?
B10' B8' B9' B6' -49.26(11) . . . . ?
B4' B8' B9' B6' 59.14(14) . . . . ?
B5' B8' B9' B6' 104.40(13) . . . . ?
B7' B8' B9' B6' 0.03(12) . . . . ?
O1' B6' B9' B10' 110.68(19) . . . . ?
B2' B6' B9' B10' -152.53(15) . . . . ?
B3' B6' B9' B10' -107.06(14) . . . . ?
B7' B6' B9' B10' -49.23(11) . . . . ?
O1' B6' B9' B5' -141.38(17) . . . . ?
B10' B6' B9' B5' 107.95(14) . . . . ?
B2' B6' B9' B5' -44.58(12) . . . . ?
B3' B6' B9' B5' 0.89(14) . . . . ?
B7' B6' B9' B5' 58.72(13) . . . . ?
O1' B6' B9' B2' -96.80(18) . . . . ?
B10' B6' B9' B2' 152.53(15) . . . . ?
B3' B6' B9' B2' 45.47(11) . . . . ?
B7' B6' B9' B2' 103.30(12) . . . . ?
O1' B6' B9' B8' 159.88(17) . . . . ?
B10' B6' B9' B8' 49.20(12) . . . . ?
B2' B6' B9' B8' -103.33(13) . . . . ?
B3' B6' B9' B8' -57.86(13) . . . . ?
B7' B6' B9' B8' -0.03(12) . . . . ?
B4' B8' B10' B7' 24.39(14) . . . . ?
B5' B8' B10' B7' 91.22(15) . . . . ?
B9' B8' B10' B7' 115.54(12) . . . . ?
B4' B8' B10' B9' -91.14(15) . . . . ?
B5' B8' B10' B9' -24.32(14) . . . . ?
B7' B8' B10' B9' -115.54(12) . . . . ?
B4' B8' B10' B6' -33.62(17) . . . . ?
B5' B8' B10' B6' 33.21(18) . . . . ?
B7' B8' B10' B6' -58.02(12) . . . . ?
B9' B8' B10' B6' 57.52(12) . . . . ?
B3' B7' B10' B8' -90.13(15) . . . . ?
B4' B7' B10' B8' -24.25(13) . . . . ?
B6' B7' B10' B8' -115.01(13) . . . . ?
B3' B7' B10' B9' -33.22(17) . . . . ?
B4' B7' B10' B9' 32.65(17) . . . . ?
B8' B7' B10' B9' 56.91(12) . . . . ?
B6' B7' B10' B9' -58.10(12) . . . . ?
B3' B7' B10' B6' 24.88(13) . . . . ?
B4' B7' B10' B6' 90.76(14) . . . . ?
B8' B7' B10' B6' 115.01(13) . . . . ?
B5' B9' B10' B8' 24.30(14) . . . . ?
B2' B9' B10' B8' 90.06(15) . . . . ?
B6' B9' B10' B8' 115.29(13) . . . . ?
B5' B9' B10' B7' -32.60(17) . . . . ?
B2' B9' B10' B7' 33.16(17) . . . . ?
B8' B9' B10' B7' -56.90(12) . . . . ?
B6' B9' B10' B7' 58.39(12) . . . . ?
B5' B9' B10' B6' -90.99(14) . . . . ?
B2' B9' B10' B6' -25.23(14) . . . . ?
B8' B9' B10' B6' -115.29(13) . . . . ?
O1' B6' B10' B8' -178.48(15) . . . . ?
B2' B6' B10' B8' -32.19(17) . . . . ?
B3' B6' B10' B8' 32.92(16) . . . . ?
B9' B6' B10' B8' -57.12(13) . . . . ?
B7' B6' B10' B8' 57.32(13) . . . . ?
O1' B6' B10' B7' 124.19(18) . . . . ?
B2' B6' B10' B7' -89.52(14) . . . . ?
B3' B6' B10' B7' -24.41(13) . . . . ?
B9' B6' B10' B7' -114.45(14) . . . . ?
O1' B6' B10' B9' -121.36(18) . . . . ?
B2' B6' B10' B9' 24.93(14) . . . . ?
B3' B6' B10' B9' 90.04(14) . . . . ?
B7' B6' B10' B9' 114.45(14) . . . . ?
B10' B6' O1' C2' -4.9(2) . . . . ?
B2' B6' O1' C2' -149.86(14) . . . . ?
B3' B6' O1' C2' 142.01(14) . . . . ?
B9' B6' O1' C2' -80.1(2) . . . . ?
B7' B6' O1' C2' 70.9(2) . . . . ?
B10' B6' O1' Na1 130.35(14) . . . . ?
B2' B6' O1' Na1 -14.64(16) . . . . ?
B3' B6' O1' Na1 -82.76(13) . . . . ?
B9' B6' O1' Na1 55.08(19) . . . . ?
B7' B6' O1' Na1 -153.87(14) . . . . ?
B6' O1' C2' C3' 165.24(14) . . . . ?
Na1 O1' C2' C3' 29.82(16) . . . . ?
C4' O2' C3' C2' -79.74(18) . . . . ?
Na1 O2' C3' C2' 54.86(15) . . . . ?
O1' C2' C3' O2' -58.78(18) . . . . ?
C3' O2' C4' C5' 157.51(14) . . . . ?
Na1 O2' C4' C5' 29.21(17) . . . . ?
O2' C4' C5' N1' -60.11(18) . . . . ?
N2' N1' C5' C4' -141.16(16) . . . . ?
Na1 N1' C5' C4' 59.84(14) . . . . ?
C14 N1S C6 C7 173.11(13) . . . . ?
C18 N1S C6 C7 -66.21(16) . . . . ?
C10 N1S C6 C7 53.55(16) . . . . ?
N1S C6 C7 C8 -172.74(13) . . . . ?
C6 C7 C8 C9 70.5(2) . . . . ?
C6 C7 C8 C9" -166.4(4) . . . . ?
C14 N1S C10 C11 -69.38(17) . . . . ?
C6 N1S C10 C11 50.05(17) . . . . ?
C18 N1S C10 C11 169.55(13) . . . . ?
N1S C10 C11 C12 -177.42(13) . . . . ?
C10 C11 C12 C13 -179.17(14) . . . . ?
C6 N1S C14 C15 60.21(16) . . . . ?
C18 N1S C14 C15 -58.84(17) . . . . ?
C10 N1S C14 C15 -178.58(13) . . . . ?
N1S C14 C15 C16 171.93(14) . . . . ?
C14 C15 C16 C17 179.27(16) . . . . ?
C14 N1S C18 C19 -51.39(17) . . . . ?
C6 N1S C18 C19 -170.48(13) . . . . ?
C10 N1S C18 C19 68.22(16) . . . . ?
N1S C18 C19 C20 -174.14(13) . . . . ?
C18 C19 C20 C21 -175.50(15) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.040

_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_siv51
_database_code_depnum_ccdc_archive 'CCDC 2142678'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H17 B9 O2'
_chemical_formula_sum            'C5 H17 B9 O2'
_chemical_formula_weight         206.47

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.2900(4)
_cell_length_b                   7.6626(5)
_cell_length_c                   11.0968(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.101(2)
_cell_angle_gamma                90
_cell_volume                     598.47(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3969
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5218
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         27.158
_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 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             2456
_reflns_number_gt                2340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.838
_reflns_Friedel_fraction_full    0.859

_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_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)+(0.0530P)²+0.0591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 951 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2456
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.1159(3) 0.6094(3) 0.45391(18) 0.0237(4) Uani 1 1 d . . . . .
B2 B 0.3068(3) 0.6010(3) 0.4083(2) 0.0198(4) Uani 1 1 d . . . . .
B3 B 0.0833(3) 0.4825(3) 0.3360(2) 0.0201(4) Uani 1 1 d . . . . .
B4 B -0.0527(3) 0.6831(3) 0.3422(2) 0.0236(5) Uani 1 1 d . . . . .
B5 B 0.1715(3) 0.7997(3) 0.4149(2) 0.0246(5) Uani 1 1 d . . . . .
B6 B 0.2382(3) 0.5551(3) 0.2439(2) 0.0166(4) Uani 1 1 d . . . . .
B7 B -0.0129(3) 0.6096(3) 0.1955(2) 0.0201(4) Uani 1 1 d . . . . .
B8 B 0.0482(3) 0.8340(3) 0.2515(2) 0.0224(5) Uani 1 1 d . . . . .
B9 B 0.3029(3) 0.7770(3) 0.2978(2) 0.0216(4) Uani 1 1 d . . . . .
B10 B 0.1570(3) 0.7309(3) 0.1540(2) 0.0212(5) Uani 1 1 d . . . . .
O1 O 0.35259(18) 0.41940(17) 0.19709(11) 0.0171(3) Uani 1 1 d . . . . .
O2 O 0.5378(2) 0.14917(17) 0.10167(13) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.4223(3) 0.2603(3) 0.27226(18) 0.0223(4) Uani 1 1 d . . . . .
H2A H 0.3208 0.1710 0.2584 0.027 Uiso 1 1 calc R U . . .
H2B H 0.4612 0.2894 0.3623 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5894(3) 0.1925(3) 0.23059(18) 0.0223(4) Uani 1 1 d . . . . .
H3A H 0.6905 0.2823 0.2464 0.027 Uiso 1 1 calc R U . . .
H3B H 0.6409 0.0876 0.2800 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4692(3) 0.3014(3) 0.02932(18) 0.0224(4) Uani 1 1 d . . . . .
H4A H 0.4363 0.2711 -0.0605 0.027 Uiso 1 1 calc R U . . .
H4B H 0.5707 0.3907 0.0446 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2975(3) 0.3753(3) 0.06164(16) 0.0204(4) Uani 1 1 d . . . . .
H5A H 0.2533 0.4813 0.0114 0.025 Uiso 1 1 calc R U . . .
H5B H 0.1931 0.2887 0.0438 0.025 Uiso 1 1 calc R U . . .
H1 H 0.107(3) 0.572(4) 0.535(2) 0.030(7) Uiso 1 1 d . . . . .
H2 H 0.443(3) 0.553(3) 0.473(2) 0.025(6) Uiso 1 1 d . . . . .
H3 H 0.046(3) 0.345(3) 0.343(2) 0.025(6) Uiso 1 1 d . . . . .
H4 H -0.197(3) 0.699(3) 0.3565(19) 0.021(6) Uiso 1 1 d . . . . .
H5 H 0.198(3) 0.908(4) 0.479(2) 0.030(7) Uiso 1 1 d . . . . .
H7 H -0.128(4) 0.560(4) 0.126(2) 0.035(7) Uiso 1 1 d . . . . .
H8 H -0.022(4) 0.964(4) 0.224(2) 0.036(7) Uiso 1 1 d . . . . .
H9 H 0.433(4) 0.852(4) 0.307(2) 0.037(7) Uiso 1 1 d . . . . .
H10 H 0.172(3) 0.770(4) 0.062(2) 0.031(6) 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
C1 B3 1.598(3) . ?
C1 B2 1.601(3) . ?
C1 B5 1.603(3) . ?
C1 B4 1.604(3) . ?
C1 H1 0.96(2) . ?
B2 B6 1.797(3) . ?
B2 B9 1.818(3) . ?
B2 B5 1.826(3) . ?
B2 B3 1.855(3) . ?
B2 H2 1.12(2) . ?
B3 B6 1.797(3) . ?
B3 B7 1.817(3) . ?
B3 B4 1.840(4) . ?
B3 H3 1.09(3) . ?
B4 B8 1.810(3) . ?
B4 B7 1.816(3) . ?
B4 B5 1.853(3) . ?
B4 H4 1.11(2) . ?
B5 B9 1.812(3) . ?
B5 B8 1.821(3) . ?
B5 H5 1.07(3) . ?
B6 O1 1.507(3) . ?
B6 B10 1.689(3) . ?
B6 B7 1.817(3) . ?
B6 B9 1.824(3) . ?
B7 B10 1.705(3) . ?
B7 B8 1.843(3) . ?
B7 H7 1.05(3) . ?
B8 B10 1.694(3) . ?
B8 B9 1.845(3) . ?
B8 H8 1.13(3) . ?
B9 B10 1.709(3) . ?
B9 H9 1.09(3) . ?
B10 H10 1.09(2) . ?
O1 C5 1.490(2) . ?
O1 C2 1.490(2) . ?
O2 C3 1.421(2) . ?
O2 C4 1.430(2) . ?
C2 C3 1.504(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.500(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 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
B3 C1 B2 70.91(14) . . ?
B3 C1 B5 109.05(16) . . ?
B2 C1 B5 69.47(14) . . ?
B3 C1 B4 70.17(15) . . ?
B2 C1 B4 108.91(17) . . ?
B5 C1 B4 70.58(15) . . ?
B3 C1 H1 123.6(16) . . ?
B2 C1 H1 123.9(15) . . ?
B5 C1 H1 127.3(16) . . ?
B4 C1 H1 127.2(15) . . ?
C1 B2 B6 107.09(15) . . ?
C1 B2 B9 108.75(16) . . ?
B6 B2 B9 60.59(12) . . ?
C1 B2 B5 55.33(13) . . ?
B6 B2 B5 101.16(15) . . ?
B9 B2 B5 59.65(13) . . ?
C1 B2 B3 54.46(12) . . ?
B6 B2 B3 58.93(12) . . ?
B9 B2 B3 102.33(14) . . ?
B5 B2 B3 90.16(14) . . ?
C1 B2 H2 120.5(12) . . ?
B6 B2 H2 123.4(13) . . ?
B9 B2 H2 121.9(13) . . ?
B5 B2 H2 130.0(13) . . ?
B3 B2 H2 130.3(13) . . ?
C1 B3 B6 107.23(16) . . ?
C1 B3 B7 108.57(17) . . ?
B6 B3 B7 60.38(12) . . ?
C1 B3 B4 55.08(12) . . ?
B6 B3 B4 100.80(16) . . ?
B7 B3 B4 59.54(13) . . ?
C1 B3 B2 54.63(12) . . ?
B6 B3 B2 58.92(12) . . ?
B7 B3 B2 102.02(15) . . ?
B4 B3 B2 89.75(15) . . ?
C1 B3 H3 120.8(13) . . ?
B6 B3 H3 122.8(13) . . ?
B7 B3 H3 122.0(12) . . ?
B4 B3 H3 130.9(12) . . ?
B2 B3 H3 130.1(12) . . ?
C1 B4 B8 108.32(16) . . ?
C1 B4 B7 108.33(17) . . ?
B8 B4 B7 61.09(13) . . ?
C1 B4 B3 54.76(13) . . ?
B8 B4 B3 102.22(15) . . ?
B7 B4 B3 59.59(13) . . ?
C1 B4 B5 54.70(13) . . ?
B8 B4 B5 59.61(13) . . ?
B7 B4 B5 102.19(15) . . ?
B3 B4 B5 89.80(14) . . ?
C1 B4 H4 119.5(11) . . ?
B8 B4 H4 123.0(12) . . ?
B7 B4 H4 122.7(11) . . ?
B3 B4 H4 129.6(13) . . ?
B5 B4 H4 130.2(12) . . ?
C1 B5 B9 108.92(16) . . ?
C1 B5 B8 107.84(17) . . ?
B9 B5 B8 61.05(13) . . ?
C1 B5 B2 55.21(13) . . ?
B9 B5 B2 59.96(12) . . ?
B8 B5 B2 102.25(15) . . ?
C1 B5 B4 54.73(13) . . ?
B9 B5 B4 102.29(15) . . ?
B8 B5 B4 59.04(13) . . ?
B2 B5 B4 90.29(15) . . ?
C1 B5 H5 122.7(14) . . ?
B9 B5 H5 120.5(14) . . ?
B8 B5 H5 120.1(14) . . ?
B2 B5 H5 131.5(14) . . ?
B4 B5 H5 130.3(13) . . ?
O1 B6 B10 119.15(16) . . ?
O1 B6 B2 116.90(16) . . ?
B10 B6 B2 113.92(16) . . ?
O1 B6 B3 117.93(17) . . ?
B10 B6 B3 114.03(16) . . ?
B2 B6 B3 62.15(12) . . ?
O1 B6 B7 131.47(16) . . ?
B10 B6 B7 58.07(13) . . ?
B2 B6 B7 104.31(14) . . ?
B3 B6 B7 60.34(12) . . ?
O1 B6 B9 129.59(16) . . ?
B10 B6 B9 58.06(13) . . ?
B2 B6 B9 60.27(12) . . ?
B3 B6 B9 104.42(15) . . ?
B7 B6 B9 92.13(15) . . ?
B10 B7 B4 111.71(17) . . ?
B10 B7 B3 112.25(15) . . ?
B4 B7 B3 60.87(13) . . ?
B10 B7 B6 57.20(12) . . ?
B4 B7 B6 100.97(14) . . ?
B3 B7 B6 59.28(12) . . ?
B10 B7 B8 56.87(13) . . ?
B4 B7 B8 59.31(14) . . ?
B3 B7 B8 101.87(15) . . ?
B6 B7 B8 88.76(14) . . ?
B10 B7 H7 119.8(15) . . ?
B4 B7 H7 119.1(14) . . ?
B3 B7 H7 119.3(16) . . ?
B6 B7 H7 133.0(15) . . ?
B8 B7 H7 131.5(16) . . ?
B10 B8 B4 112.52(17) . . ?
B10 B8 B5 112.15(16) . . ?
B4 B8 B5 61.35(13) . . ?
B10 B8 B7 57.47(13) . . ?
B4 B8 B7 59.60(13) . . ?
B5 B8 B7 102.37(16) . . ?
B10 B8 B9 57.54(12) . . ?
B4 B8 B9 102.64(16) . . ?
B5 B8 B9 59.24(13) . . ?
B7 B8 B9 90.61(14) . . ?
B10 B8 H8 119.5(14) . . ?
B4 B8 H8 119.8(14) . . ?
B5 B8 H8 118.1(14) . . ?
B7 B8 H8 133.0(14) . . ?
B9 B8 H8 129.6(14) . . ?
B10 B9 B5 111.88(16) . . ?
B10 B9 B2 111.92(16) . . ?
B5 B9 B2 60.39(13) . . ?
B10 B9 B6 57.02(12) . . ?
B5 B9 B6 100.66(15) . . ?
B2 B9 B6 59.14(12) . . ?
B10 B9 B8 56.78(13) . . ?
B5 B9 B8 59.71(12) . . ?
B2 B9 B8 101.61(15) . . ?
B6 B9 B8 88.49(14) . . ?
B10 B9 H9 120.9(14) . . ?
B5 B9 H9 119.3(14) . . ?
B2 B9 H9 117.7(14) . . ?
B6 B9 H9 131.8(15) . . ?
B8 B9 H9 133.6(15) . . ?
B6 B10 B8 98.34(16) . . ?
B6 B10 B7 64.73(13) . . ?
B8 B10 B7 65.66(14) . . ?
B6 B10 B9 64.91(14) . . ?
B8 B10 B9 65.68(14) . . ?
B7 B10 B9 100.34(15) . . ?
B6 B10 H10 131.6(15) . . ?
B8 B10 H10 130.0(15) . . ?
B7 B10 H10 131.1(14) . . ?
B9 B10 H10 128.5(14) . . ?
C5 O1 C2 110.01(14) . . ?
C5 O1 B6 118.42(14) . . ?
C2 O1 B6 120.70(14) . . ?
C3 O2 C4 109.69(14) . . ?
O1 C2 C3 107.23(15) . . ?
O1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C2 111.53(15) . . ?
O2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O2 C4 C5 111.43(16) . . ?
O2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
O2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O1 C5 C4 107.72(14) . . ?
O1 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
O1 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?

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
B3 C1 B2 B6 27.97(16) . . . . ?
B5 C1 B2 B6 -91.92(17) . . . . ?
B4 C1 B2 B6 -32.2(2) . . . . ?
B3 C1 B2 B9 91.98(16) . . . . ?
B5 C1 B2 B9 -27.91(16) . . . . ?
B4 C1 B2 B9 31.8(2) . . . . ?
B3 C1 B2 B5 119.89(16) . . . . ?
B4 C1 B2 B5 59.76(18) . . . . ?
B5 C1 B2 B3 -119.89(16) . . . . ?
B4 C1 B2 B3 -60.13(17) . . . . ?
B2 C1 B3 B6 -27.99(16) . . . . ?
B5 C1 B3 B6 31.2(2) . . . . ?
B4 C1 B3 B6 91.30(17) . . . . ?
B2 C1 B3 B7 -91.77(17) . . . . ?
B5 C1 B3 B7 -32.6(2) . . . . ?
B4 C1 B3 B7 27.52(16) . . . . ?
B2 C1 B3 B4 -119.29(17) . . . . ?
B5 C1 B3 B4 -60.10(16) . . . . ?
B5 C1 B3 B2 59.20(15) . . . . ?
B4 C1 B3 B2 119.29(17) . . . . ?
B6 B2 B3 C1 -148.44(18) . . . . ?
B9 B2 B3 C1 -104.38(18) . . . . ?
B5 B2 B3 C1 -45.48(14) . . . . ?
C1 B2 B3 B6 148.44(18) . . . . ?
B9 B2 B3 B6 44.06(14) . . . . ?
B5 B2 B3 B6 102.96(15) . . . . ?
C1 B2 B3 B7 104.37(17) . . . . ?
B6 B2 B3 B7 -44.07(14) . . . . ?
B9 B2 B3 B7 -0.01(18) . . . . ?
B5 B2 B3 B7 58.89(16) . . . . ?
C1 B2 B3 B4 45.65(14) . . . . ?
B6 B2 B3 B4 -102.79(15) . . . . ?
B9 B2 B3 B4 -58.73(16) . . . . ?
B5 B2 B3 B4 0.17(15) . . . . ?
B3 C1 B4 B8 -92.23(18) . . . . ?
B2 C1 B4 B8 -31.6(2) . . . . ?
B5 C1 B4 B8 27.44(16) . . . . ?
B3 C1 B4 B7 -27.49(17) . . . . ?
B2 C1 B4 B7 33.1(2) . . . . ?
B5 C1 B4 B7 92.18(17) . . . . ?
B2 C1 B4 B3 60.59(17) . . . . ?
B5 C1 B4 B3 119.67(15) . . . . ?
B3 C1 B4 B5 -119.67(15) . . . . ?
B2 C1 B4 B5 -59.08(17) . . . . ?
B6 B3 B4 C1 -103.57(16) . . . . ?
B7 B3 B4 C1 -149.46(18) . . . . ?
B2 B3 B4 C1 -45.33(13) . . . . ?
C1 B3 B4 B8 103.94(18) . . . . ?
B6 B3 B4 B8 0.37(18) . . . . ?
B7 B3 B4 B8 -45.52(14) . . . . ?
B2 B3 B4 B8 58.61(16) . . . . ?
C1 B3 B4 B7 149.46(18) . . . . ?
B6 B3 B4 B7 45.89(14) . . . . ?
B2 B3 B4 B7 104.13(14) . . . . ?
C1 B3 B4 B5 45.16(13) . . . . ?
B6 B3 B4 B5 -58.41(16) . . . . ?
B7 B3 B4 B5 -104.30(16) . . . . ?
B2 B3 B4 B5 -0.17(14) . . . . ?
B3 C1 B5 B9 -32.0(2) . . . . ?
B2 C1 B5 B9 28.04(16) . . . . ?
B4 C1 B5 B9 -91.89(17) . . . . ?
B3 C1 B5 B8 32.7(2) . . . . ?
B2 C1 B5 B8 92.75(16) . . . . ?
B4 C1 B5 B8 -27.18(16) . . . . ?
B3 C1 B5 B2 -60.08(15) . . . . ?
B4 C1 B5 B2 -119.93(16) . . . . ?
B3 C1 B5 B4 59.85(16) . . . . ?
B2 C1 B5 B4 119.93(16) . . . . ?
B6 B2 B5 C1 103.16(16) . . . . ?
B9 B2 B5 C1 149.09(17) . . . . ?
B3 B2 B5 C1 44.87(13) . . . . ?
C1 B2 B5 B9 -149.09(17) . . . . ?
B6 B2 B5 B9 -45.93(13) . . . . ?
B3 B2 B5 B9 -104.23(14) . . . . ?
C1 B2 B5 B8 -103.34(17) . . . . ?
B6 B2 B5 B8 -0.18(17) . . . . ?
B9 B2 B5 B8 45.75(14) . . . . ?
B3 B2 B5 B8 -58.48(16) . . . . ?
C1 B2 B5 B4 -45.03(14) . . . . ?
B6 B2 B5 B4 58.13(15) . . . . ?
B9 B2 B5 B4 104.06(15) . . . . ?
B3 B2 B5 B4 -0.17(14) . . . . ?
B8 B4 B5 C1 -149.53(18) . . . . ?
B7 B4 B5 C1 -103.96(18) . . . . ?
B3 B4 B5 C1 -45.20(13) . . . . ?
C1 B4 B5 B9 104.63(17) . . . . ?
B8 B4 B5 B9 -44.90(15) . . . . ?
B7 B4 B5 B9 0.67(19) . . . . ?
B3 B4 B5 B9 59.42(16) . . . . ?
C1 B4 B5 B8 149.53(18) . . . . ?
B7 B4 B5 B8 45.57(14) . . . . ?
B3 B4 B5 B8 104.32(15) . . . . ?
C1 B4 B5 B2 45.37(14) . . . . ?
B8 B4 B5 B2 -104.15(15) . . . . ?
B7 B4 B5 B2 -58.59(17) . . . . ?
B3 B4 B5 B2 0.17(15) . . . . ?
C1 B2 B6 O1 -135.49(18) . . . . ?
B9 B2 B6 O1 122.23(18) . . . . ?
B5 B2 B6 O1 167.61(16) . . . . ?
B3 B2 B6 O1 -109.03(19) . . . . ?
C1 B2 B6 B10 79.2(2) . . . . ?
B9 B2 B6 B10 -23.12(15) . . . . ?
B5 B2 B6 B10 22.26(19) . . . . ?
B3 B2 B6 B10 105.63(18) . . . . ?
C1 B2 B6 B3 -26.46(16) . . . . ?
B9 B2 B6 B3 -128.75(16) . . . . ?
B5 B2 B6 B3 -83.37(15) . . . . ?
C1 B2 B6 B7 18.1(2) . . . . ?
B9 B2 B6 B7 -84.17(16) . . . . ?
B5 B2 B6 B7 -38.79(18) . . . . ?
B3 B2 B6 B7 44.57(15) . . . . ?
C1 B2 B6 B9 102.29(18) . . . . ?
B5 B2 B6 B9 45.38(14) . . . . ?
B3 B2 B6 B9 128.75(16) . . . . ?
C1 B3 B6 O1 133.94(17) . . . . ?
B7 B3 B6 O1 -124.10(18) . . . . ?
B4 B3 B6 O1 -169.50(15) . . . . ?
B2 B3 B6 O1 107.40(18) . . . . ?
C1 B3 B6 B10 -78.9(2) . . . . ?
B7 B3 B6 B10 23.04(16) . . . . ?
B4 B3 B6 B10 -22.4(2) . . . . ?
B2 B3 B6 B10 -105.46(18) . . . . ?
C1 B3 B6 B2 26.54(15) . . . . ?
B7 B3 B6 B2 128.50(16) . . . . ?
B4 B3 B6 B2 83.10(15) . . . . ?
C1 B3 B6 B7 -101.96(18) . . . . ?
B4 B3 B6 B7 -45.40(14) . . . . ?
B2 B3 B6 B7 -128.50(16) . . . . ?
C1 B3 B6 B9 -17.8(2) . . . . ?
B7 B3 B6 B9 84.14(16) . . . . ?
B4 B3 B6 B9 38.74(17) . . . . ?
B2 B3 B6 B9 -44.37(14) . . . . ?
C1 B4 B7 B10 -78.2(2) . . . . ?
B8 B4 B7 B10 23.02(15) . . . . ?
B3 B4 B7 B10 -104.17(17) . . . . ?
B5 B4 B7 B10 -21.7(2) . . . . ?
C1 B4 B7 B3 25.92(16) . . . . ?
B8 B4 B7 B3 127.19(15) . . . . ?
B5 B4 B7 B3 82.47(15) . . . . ?
C1 B4 B7 B6 -19.4(2) . . . . ?
B8 B4 B7 B6 81.91(15) . . . . ?
B3 B4 B7 B6 -45.28(14) . . . . ?
B5 B4 B7 B6 37.2(2) . . . . ?
C1 B4 B7 B8 -101.26(18) . . . . ?
B3 B4 B7 B8 -127.19(15) . . . . ?
B5 B4 B7 B8 -44.72(14) . . . . ?
C1 B3 B7 B10 77.2(2) . . . . ?
B6 B3 B7 B10 -22.49(16) . . . . ?
B4 B3 B7 B10 103.28(19) . . . . ?
B2 B3 B7 B10 20.8(2) . . . . ?
C1 B3 B7 B4 -26.07(15) . . . . ?
B6 B3 B7 B4 -125.77(16) . . . . ?
B2 B3 B7 B4 -82.51(15) . . . . ?
C1 B3 B7 B6 99.70(17) . . . . ?
B4 B3 B7 B6 125.77(16) . . . . ?
B2 B3 B7 B6 43.26(14) . . . . ?
C1 B3 B7 B8 18.36(19) . . . . ?
B6 B3 B7 B8 -81.34(15) . . . . ?
B4 B3 B7 B8 44.43(14) . . . . ?
B2 B3 B7 B8 -38.08(17) . . . . ?
O1 B6 B7 B10 -102.4(2) . . . . ?
B2 B6 B7 B10 109.52(17) . . . . ?
B3 B6 B7 B10 155.09(17) . . . . ?
B9 B6 B7 B10 49.69(14) . . . . ?
O1 B6 B7 B4 148.7(2) . . . . ?
B10 B6 B7 B4 -108.87(18) . . . . ?
B2 B6 B7 B4 0.6(2) . . . . ?
B3 B6 B7 B4 46.22(15) . . . . ?
B9 B6 B7 B4 -59.18(17) . . . . ?
O1 B6 B7 B3 102.5(2) . . . . ?
B10 B6 B7 B3 -155.09(17) . . . . ?
B2 B6 B7 B3 -45.57(15) . . . . ?
B9 B6 B7 B3 -105.40(15) . . . . ?
O1 B6 B7 B8 -152.9(2) . . . . ?
B10 B6 B7 B8 -50.48(14) . . . . ?
B2 B6 B7 B8 59.03(17) . . . . ?
B3 B6 B7 B8 104.60(15) . . . . ?
B9 B6 B7 B8 -0.79(14) . . . . ?
C1 B4 B8 B10 78.0(2) . . . . ?
B7 B4 B8 B10 -23.33(16) . . . . ?
B3 B4 B8 B10 21.3(2) . . . . ?
B5 B4 B8 B10 103.80(18) . . . . ?
C1 B4 B8 B5 -25.85(16) . . . . ?
B7 B4 B8 B5 -127.13(16) . . . . ?
B3 B4 B8 B5 -82.46(15) . . . . ?
C1 B4 B8 B7 101.28(19) . . . . ?
B3 B4 B8 B7 44.66(13) . . . . ?
B5 B4 B8 B7 127.13(16) . . . . ?
C1 B4 B8 B9 18.1(2) . . . . ?
B7 B4 B8 B9 -83.17(15) . . . . ?
B3 B4 B8 B9 -38.51(18) . . . . ?
B5 B4 B8 B9 43.96(14) . . . . ?
C1 B5 B8 B10 -78.6(2) . . . . ?
B9 B5 B8 B10 23.57(16) . . . . ?
B2 B5 B8 B10 -21.6(2) . . . . ?
B4 B5 B8 B10 -104.41(19) . . . . ?
C1 B5 B8 B4 25.78(15) . . . . ?
B9 B5 B8 B4 127.98(16) . . . . ?
B2 B5 B8 B4 82.86(16) . . . . ?
C1 B5 B8 B7 -18.97(19) . . . . ?
B9 B5 B8 B7 83.23(15) . . . . ?
B2 B5 B8 B7 38.11(18) . . . . ?
B4 B5 B8 B7 -44.75(15) . . . . ?
C1 B5 B8 B9 -102.20(17) . . . . ?
B2 B5 B8 B9 -45.12(14) . . . . ?
B4 B5 B8 B9 -127.98(16) . . . . ?
B4 B7 B8 B10 154.29(17) . . . . ?
B3 B7 B8 B10 108.96(16) . . . . ?
B6 B7 B8 B10 50.74(13) . . . . ?
B10 B7 B8 B4 -154.29(17) . . . . ?
B3 B7 B8 B4 -45.33(14) . . . . ?
B6 B7 B8 B4 -103.55(14) . . . . ?
B10 B7 B8 B5 -108.54(16) . . . . ?
B4 B7 B8 B5 45.75(14) . . . . ?
B3 B7 B8 B5 0.43(18) . . . . ?
B6 B7 B8 B5 -57.80(16) . . . . ?
B10 B7 B8 B9 -49.96(13) . . . . ?
B4 B7 B8 B9 104.33(15) . . . . ?
B3 B7 B8 B9 59.00(16) . . . . ?
B6 B7 B8 B9 0.78(14) . . . . ?
C1 B5 B9 B10 77.1(2) . . . . ?
B8 B5 B9 B10 -23.31(16) . . . . ?
B2 B5 B9 B10 103.56(18) . . . . ?
B4 B5 B9 B10 20.5(2) . . . . ?
C1 B5 B9 B2 -26.48(15) . . . . ?
B8 B5 B9 B2 -126.88(15) . . . . ?
B4 B5 B9 B2 -83.11(16) . . . . ?
C1 B5 B9 B6 18.50(19) . . . . ?
B8 B5 B9 B6 -81.89(15) . . . . ?
B2 B5 B9 B6 44.98(13) . . . . ?
B4 B5 B9 B6 -38.13(18) . . . . ?
C1 B5 B9 B8 100.39(18) . . . . ?
B2 B5 B9 B8 126.88(15) . . . . ?
B4 B5 B9 B8 43.77(15) . . . . ?
C1 B2 B9 B10 -77.0(2) . . . . ?
B6 B2 B9 B10 22.48(15) . . . . ?
B5 B2 B9 B10 -103.49(18) . . . . ?
B3 B2 B9 B10 -20.7(2) . . . . ?
C1 B2 B9 B5 26.49(15) . . . . ?
B6 B2 B9 B5 125.98(15) . . . . ?
B3 B2 B9 B5 82.84(15) . . . . ?
C1 B2 B9 B6 -99.49(17) . . . . ?
B5 B2 B9 B6 -125.98(15) . . . . ?
B3 B2 B9 B6 -43.14(14) . . . . ?
C1 B2 B9 B8 -18.4(2) . . . . ?
B6 B2 B9 B8 81.13(15) . . . . ?
B5 B2 B9 B8 -44.84(14) . . . . ?
B3 B2 B9 B8 38.00(18) . . . . ?
O1 B6 B9 B10 103.3(2) . . . . ?
B2 B6 B9 B10 -154.98(17) . . . . ?
B3 B6 B9 B10 -109.58(16) . . . . ?
B7 B6 B9 B10 -49.70(13) . . . . ?
O1 B6 B9 B5 -147.47(19) . . . . ?
B10 B6 B9 B5 109.27(16) . . . . ?
B2 B6 B9 B5 -45.71(14) . . . . ?
B3 B6 B9 B5 -0.32(18) . . . . ?
B7 B6 B9 B5 59.57(15) . . . . ?
O1 B6 B9 B2 -101.8(2) . . . . ?
B10 B6 B9 B2 154.98(17) . . . . ?
B3 B6 B9 B2 45.40(14) . . . . ?
B7 B6 B9 B2 105.29(14) . . . . ?
O1 B6 B9 B8 153.75(19) . . . . ?
B10 B6 B9 B8 50.49(14) . . . . ?
B2 B6 B9 B8 -104.49(15) . . . . ?
B3 B6 B9 B8 -59.10(16) . . . . ?
B7 B6 B9 B8 0.79(14) . . . . ?
B4 B8 B9 B10 108.82(18) . . . . ?
B5 B8 B9 B10 153.96(18) . . . . ?
B7 B8 B9 B10 49.90(14) . . . . ?
B10 B8 B9 B5 -153.96(18) . . . . ?
B4 B8 B9 B5 -45.14(15) . . . . ?
B7 B8 B9 B5 -104.06(16) . . . . ?
B10 B8 B9 B2 -108.73(17) . . . . ?
B4 B8 B9 B2 0.09(18) . . . . ?
B5 B8 B9 B2 45.23(14) . . . . ?
B7 B8 B9 B2 -58.83(16) . . . . ?
B10 B8 B9 B6 -50.68(13) . . . . ?
B4 B8 B9 B6 58.14(16) . . . . ?
B5 B8 B9 B6 103.28(15) . . . . ?
B7 B8 B9 B6 -0.78(14) . . . . ?
O1 B6 B10 B8 -178.92(16) . . . . ?
B2 B6 B10 B8 -34.4(2) . . . . ?
B3 B6 B10 B8 34.4(2) . . . . ?
B7 B6 B10 B8 58.00(14) . . . . ?
B9 B6 B10 B8 -58.11(15) . . . . ?
O1 B6 B10 B7 123.08(19) . . . . ?
B2 B6 B10 B7 -92.42(17) . . . . ?
B3 B6 B10 B7 -23.63(16) . . . . ?
B9 B6 B10 B7 -116.11(16) . . . . ?
O1 B6 B10 B9 -120.81(19) . . . . ?
B2 B6 B10 B9 23.69(16) . . . . ?
B3 B6 B10 B9 92.48(17) . . . . ?
B7 B6 B10 B9 116.11(16) . . . . ?
B4 B8 B10 B6 -33.4(2) . . . . ?
B5 B8 B10 B6 33.5(2) . . . . ?
B7 B8 B10 B6 -57.32(14) . . . . ?
B9 B8 B10 B6 57.55(14) . . . . ?
B4 B8 B10 B7 23.90(16) . . . . ?
B5 B8 B10 B7 90.84(18) . . . . ?
B9 B8 B10 B7 114.87(16) . . . . ?
B4 B8 B10 B9 -90.98(18) . . . . ?
B5 B8 B10 B9 -24.03(16) . . . . ?
B7 B8 B10 B9 -114.87(16) . . . . ?
B4 B7 B10 B6 89.26(17) . . . . ?
B3 B7 B10 B6 23.03(16) . . . . ?
B8 B7 B10 B6 112.94(15) . . . . ?
B4 B7 B10 B8 -23.68(16) . . . . ?
B3 B7 B10 B8 -89.90(18) . . . . ?
B6 B7 B10 B8 -112.94(15) . . . . ?
B4 B7 B10 B9 33.5(2) . . . . ?
B3 B7 B10 B9 -32.7(2) . . . . ?
B6 B7 B10 B9 -55.76(15) . . . . ?
B8 B7 B10 B9 57.18(15) . . . . ?
B5 B9 B10 B6 -88.68(17) . . . . ?
B2 B9 B10 B6 -23.04(15) . . . . ?
B8 B9 B10 B6 -112.79(16) . . . . ?
B5 B9 B10 B8 24.11(16) . . . . ?
B2 B9 B10 B8 89.76(17) . . . . ?
B6 B9 B10 B8 112.79(16) . . . . ?
B5 B9 B10 B7 -33.1(2) . . . . ?
B2 B9 B10 B7 32.6(2) . . . . ?
B6 B9 B10 B7 55.63(15) . . . . ?
B8 B9 B10 B7 -57.16(15) . . . . ?
B10 B6 O1 C5 -37.7(2) . . . . ?
B2 B6 O1 C5 178.82(16) . . . . ?
B3 B6 O1 C5 107.71(19) . . . . ?
B7 B6 O1 C5 33.9(3) . . . . ?
B9 B6 O1 C5 -108.8(2) . . . . ?
B10 B6 O1 C2 -178.40(16) . . . . ?
B2 B6 O1 C2 38.1(2) . . . . ?
B3 B6 O1 C2 -33.0(2) . . . . ?
B7 B6 O1 C2 -106.8(2) . . . . ?
B9 B6 O1 C2 110.5(2) . . . . ?
C5 O1 C2 C3 58.96(18) . . . . ?
B6 O1 C2 C3 -157.41(16) . . . . ?
C4 O2 C3 C2 60.9(2) . . . . ?
O1 C2 C3 O2 -60.0(2) . . . . ?
C3 O2 C4 C5 -60.4(2) . . . . ?
C2 O1 C5 C4 -58.81(19) . . . . ?
B6 O1 C5 C4 156.63(15) . . . . ?
O2 C4 C5 O1 59.1(2) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.073

_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_siv56a
_database_code_depnum_ccdc_archive 'CCDC 2142680'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H18 B9 N'
_chemical_formula_sum            'C8 H18 B9 N'
_chemical_formula_weight         225.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.8097(16)
_cell_length_b                   10.6297(15)
_cell_length_c                   12.5882(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.664(5)
_cell_angle_gamma                90
_cell_volume                     1334.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1647
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      56.91

_exptl_crystal_description       prizm
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12158
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2947
_reflns_number_gt                2208
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_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)+(0.0421P)²+0.6893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2947
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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
N1 N 0.0274(2) 0.7684(2) -0.12829(16) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.1579(2) 0.6993(2) -0.09127(18) 0.0266(5) Uani 1 1 d . . . . .
H2A H 0.2061 0.7252 -0.1405 0.032 Uiso 1 1 calc R U . . .
H2B H 0.1400 0.6079 -0.1022 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2453(2) 0.7245(2) 0.03288(18) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.3054(2) 0.8413(2) 0.0667(2) 0.0247(5) Uani 1 1 d . . . . .
H4A H 0.2934 0.9051 0.0108 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3822(2) 0.8652(2) 0.1810(2) 0.0317(6) Uani 1 1 d . . . . .
H5A H 0.4210 0.9460 0.2039 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4028(2) 0.7717(3) 0.2623(2) 0.0332(6) Uani 1 1 d . . . . .
H6A H 0.4566 0.7877 0.3408 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3448(2) 0.6549(2) 0.22897(19) 0.0290(6) Uani 1 1 d . . . . .
H7A H 0.3594 0.5904 0.2847 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2658(2) 0.6314(2) 0.11487(18) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.2254 0.5512 0.0926 0.028 Uiso 1 1 calc R U . . .
C1 C -0.3451(2) 0.7832(2) -0.36733(18) 0.0191(5) Uani 1 1 d . . . . .
B2 B -0.2073(3) 0.8573(2) -0.3090(2) 0.0187(5) Uani 1 1 d . . . . .
B3 B -0.2420(3) 0.6983(2) -0.2680(2) 0.0178(5) Uani 1 1 d . . . . .
B4 B -0.3185(3) 0.6539(2) -0.4198(2) 0.0198(5) Uani 1 1 d . . . . .
B5 B -0.2831(3) 0.8123(2) -0.4611(2) 0.0191(5) Uani 1 1 d . . . . .
B6 B -0.0754(3) 0.7428(2) -0.2541(2) 0.0194(5) Uani 1 1 d . . . . .
B7 B -0.1517(3) 0.5984(2) -0.3295(2) 0.0198(5) Uani 1 1 d . . . . .
B8 B -0.1814(3) 0.6774(2) -0.4661(2) 0.0189(5) Uani 1 1 d . . . . .
B9 B -0.1027(3) 0.8223(2) -0.3890(2) 0.0202(5) Uani 1 1 d . . . . .
B10 B -0.0290(3) 0.6772(2) -0.3556(2) 0.0201(5) Uani 1 1 d . . . . .
H1 H -0.428(2) 0.813(2) -0.3717(19) 0.023(6) Uiso 1 1 d . . . . .
H2 H -0.201(2) 0.946(2) -0.2648(19) 0.029(6) Uiso 1 1 d . . . . .
H3 H -0.264(2) 0.671(2) -0.1962(19) 0.025(6) Uiso 1 1 d . . . . .
H4 H -0.396(2) 0.589(2) -0.4620(18) 0.020(6) Uiso 1 1 d . . . . .
H5 H -0.339(2) 0.869(2) -0.5369(17) 0.017(5) Uiso 1 1 d . . . . .
H7 H -0.139(2) 0.497(2) -0.3026(19) 0.031(7) Uiso 1 1 d . . . . .
H8 H -0.192(2) 0.641(2) -0.5512(19) 0.025(6) Uiso 1 1 d . . . . .
H9 H -0.053(2) 0.899(2) -0.4133(17) 0.016(5) Uiso 1 1 d . . . . .
H10 H 0.071(2) 0.644(2) -0.3499(19) 0.030(7) Uiso 1 1 d . . . . .
H1N H 0.045(3) 0.854(3) -0.120(2) 0.054(9) Uiso 1 1 d . . . . .
H2N H -0.011(3) 0.749(3) -0.076(2) 0.047(8) 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
N1 C2 1.496(3) . ?
N1 B6 1.568(3) . ?
N1 H1N 0.93(3) . ?
N1 H2N 0.93(3) . ?
C2 C3 1.506(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.385(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.380(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C1 B2 1.592(3) . ?
C1 B3 1.596(3) . ?
C1 B5 1.596(3) . ?
C1 B4 1.598(3) . ?
C1 H1 0.93(2) . ?
B2 B6 1.798(3) . ?
B2 B9 1.819(4) . ?
B2 B5 1.831(3) . ?
B2 B3 1.847(3) . ?
B2 H2 1.08(2) . ?
B3 B6 1.805(4) . ?
B3 B7 1.807(3) . ?
B3 B4 1.828(3) . ?
B3 H3 1.06(2) . ?
B4 B8 1.807(4) . ?
B4 B7 1.820(4) . ?
B4 B5 1.845(3) . ?
B4 H4 1.06(2) . ?
B5 B9 1.810(4) . ?
B5 B8 1.823(4) . ?
B5 H5 1.09(2) . ?
B6 B10 1.693(3) . ?
B6 B9 1.817(3) . ?
B6 B7 1.827(3) . ?
B7 B10 1.704(4) . ?
B7 B8 1.828(3) . ?
B7 H7 1.12(2) . ?
B8 B10 1.697(3) . ?
B8 B9 1.844(3) . ?
B8 H8 1.10(2) . ?
B9 B10 1.713(4) . ?
B9 H9 1.08(2) . ?
B10 H10 1.11(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 N1 B6 116.46(17) . . ?
C2 N1 H1N 108.5(18) . . ?
B6 N1 H1N 108.6(17) . . ?
C2 N1 H2N 107.1(17) . . ?
B6 N1 H2N 110.0(17) . . ?
H1N N1 H2N 106(2) . . ?
N1 C2 C3 112.03(18) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 119.2(2) . . ?
C8 C3 C2 120.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 H8A 119.9 . . ?
C3 C8 H8A 119.9 . . ?
B2 C1 B3 70.83(15) . . ?
B2 C1 B5 70.11(15) . . ?
B3 C1 B5 108.90(19) . . ?
B2 C1 B4 109.29(18) . . ?
B3 C1 B4 69.84(15) . . ?
B5 C1 B4 70.58(15) . . ?
B2 C1 H1 124.6(14) . . ?
B3 C1 H1 127.1(14) . . ?
B5 C1 H1 123.9(14) . . ?
B4 C1 H1 126.1(14) . . ?
C1 B2 B6 107.78(17) . . ?
C1 B2 B9 108.34(17) . . ?
B6 B2 B9 60.30(14) . . ?
C1 B2 B5 55.04(13) . . ?
B6 B2 B5 101.24(16) . . ?
B9 B2 B5 59.43(13) . . ?
C1 B2 B3 54.67(13) . . ?
B6 B2 B3 59.34(14) . . ?
B9 B2 B3 101.82(16) . . ?
B5 B2 B3 89.80(15) . . ?
C1 B2 H2 121.9(12) . . ?
B6 B2 H2 120.5(12) . . ?
B9 B2 H2 122.3(12) . . ?
B5 B2 H2 132.7(12) . . ?
B3 B2 H2 129.1(12) . . ?
C1 B3 B6 107.30(17) . . ?
C1 B3 B7 109.02(17) . . ?
B6 B3 B7 60.76(14) . . ?
C1 B3 B4 55.13(13) . . ?
B6 B3 B4 101.62(16) . . ?
B7 B3 B4 60.10(13) . . ?
C1 B3 B2 54.50(13) . . ?
B6 B3 B2 58.97(13) . . ?
B7 B3 B2 102.48(16) . . ?
B4 B3 B2 90.12(15) . . ?
C1 B3 H3 120.6(13) . . ?
B6 B3 H3 122.1(12) . . ?
B7 B3 H3 122.5(12) . . ?
B4 B3 H3 131.4(12) . . ?
B2 B3 H3 128.9(12) . . ?
C1 B4 B8 108.38(18) . . ?
C1 B4 B7 108.27(17) . . ?
B8 B4 B7 60.52(14) . . ?
C1 B4 B3 55.03(13) . . ?
B8 B4 B3 101.82(17) . . ?
B7 B4 B3 59.37(13) . . ?
C1 B4 B5 54.67(13) . . ?
B8 B4 B5 59.88(14) . . ?
B7 B4 B5 102.06(17) . . ?
B3 B4 B5 89.98(15) . . ?
C1 B4 H4 122.3(12) . . ?
B8 B4 H4 121.3(12) . . ?
B7 B4 H4 120.2(12) . . ?
B3 B4 H4 130.1(11) . . ?
B5 B4 H4 131.8(11) . . ?
C1 B5 B9 108.63(17) . . ?
C1 B5 B8 107.68(17) . . ?
B9 B5 B8 61.02(14) . . ?
C1 B5 B2 54.85(13) . . ?
B9 B5 B2 59.94(13) . . ?
B8 B5 B2 102.03(16) . . ?
C1 B5 B4 54.75(13) . . ?
B9 B5 B4 102.29(17) . . ?
B8 B5 B4 59.02(13) . . ?
B2 B5 B4 90.09(15) . . ?
C1 B5 H5 120.4(11) . . ?
B9 B5 H5 121.9(11) . . ?
B8 B5 H5 122.7(11) . . ?
B2 B5 H5 130.0(11) . . ?
B4 B5 H5 130.2(11) . . ?
N1 B6 B10 122.22(19) . . ?
N1 B6 B2 114.82(17) . . ?
B10 B6 B2 114.20(17) . . ?
N1 B6 B3 115.84(18) . . ?
B10 B6 B3 113.16(18) . . ?
B2 B6 B3 61.69(14) . . ?
N1 B6 B9 131.30(19) . . ?
B10 B6 B9 58.29(14) . . ?
B2 B6 B9 60.42(14) . . ?
B3 B6 B9 103.58(16) . . ?
N1 B6 B7 132.29(18) . . ?
B10 B6 B7 57.77(14) . . ?
B2 B6 B7 103.66(17) . . ?
B3 B6 B7 59.66(14) . . ?
B9 B6 B7 91.54(15) . . ?
B10 B7 B3 112.54(18) . . ?
B10 B7 B4 112.16(18) . . ?
B3 B7 B4 60.54(14) . . ?
B10 B7 B6 57.19(14) . . ?
B3 B7 B6 59.58(13) . . ?
B4 B7 B6 101.10(16) . . ?
B10 B7 B8 57.31(14) . . ?
B3 B7 B8 101.84(16) . . ?
B4 B7 B8 59.38(13) . . ?
B6 B7 B8 89.03(15) . . ?
B10 B7 H7 120.9(12) . . ?
B3 B7 H7 117.4(12) . . ?
B4 B7 H7 118.6(12) . . ?
B6 B7 H7 132.2(12) . . ?
B8 B7 H7 133.0(12) . . ?
B10 B8 B4 113.17(17) . . ?
B10 B8 B5 112.39(17) . . ?
B4 B8 B5 61.10(14) . . ?
B10 B8 B7 57.69(14) . . ?
B4 B8 B7 60.10(14) . . ?
B5 B8 B7 102.62(16) . . ?
B10 B8 B9 57.67(14) . . ?
B4 B8 B9 102.43(16) . . ?
B5 B8 B9 59.13(14) . . ?
B7 B8 B9 90.62(15) . . ?
B10 B8 H8 119.9(12) . . ?
B4 B8 H8 118.4(12) . . ?
B5 B8 H8 118.1(12) . . ?
B7 B8 H8 132.0(12) . . ?
B9 B8 H8 131.0(12) . . ?
B10 B9 B5 112.29(18) . . ?
B10 B9 B6 57.24(13) . . ?
B5 B9 B6 101.35(17) . . ?
B10 B9 B2 112.18(17) . . ?
B5 B9 B2 60.62(14) . . ?
B6 B9 B2 59.27(13) . . ?
B10 B9 B8 56.85(14) . . ?
B5 B9 B8 59.85(14) . . ?
B6 B9 B8 88.81(15) . . ?
B2 B9 B8 101.68(17) . . ?
B10 B9 H9 121.0(11) . . ?
B5 B9 H9 117.2(11) . . ?
B6 B9 H9 134.0(11) . . ?
B2 B9 H9 118.8(11) . . ?
B8 B9 H9 131.3(11) . . ?
B6 B10 B8 98.16(18) . . ?
B6 B10 B7 65.04(15) . . ?
B8 B10 B7 65.00(15) . . ?
B6 B10 B9 64.47(15) . . ?
B8 B10 B9 65.48(15) . . ?
B7 B10 B9 99.63(18) . . ?
B6 B10 H10 130.1(12) . . ?
B8 B10 H10 131.8(12) . . ?
B7 B10 H10 130.1(12) . . ?
B9 B10 H10 130.2(12) . . ?

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
B6 N1 C2 C3 -176.45(19) . . . . ?
N1 C2 C3 C8 108.6(2) . . . . ?
N1 C2 C3 C4 -70.9(3) . . . . ?
C8 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C5 178.1(2) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 0.7(4) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C2 C3 C8 C7 -179.3(2) . . . . ?
B3 C1 B2 B6 27.91(16) . . . . ?
B5 C1 B2 B6 -91.46(18) . . . . ?
B4 C1 B2 B6 -31.5(2) . . . . ?
B3 C1 B2 B9 91.69(18) . . . . ?
B5 C1 B2 B9 -27.68(17) . . . . ?
B4 C1 B2 B9 32.2(2) . . . . ?
B3 C1 B2 B5 119.37(17) . . . . ?
B4 C1 B2 B5 59.92(17) . . . . ?
B5 C1 B2 B3 -119.37(17) . . . . ?
B4 C1 B2 B3 -59.45(16) . . . . ?
B2 C1 B3 B6 -27.71(16) . . . . ?
B5 C1 B3 B6 32.3(2) . . . . ?
B4 C1 B3 B6 92.30(18) . . . . ?
B2 C1 B3 B7 -92.00(18) . . . . ?
B5 C1 B3 B7 -32.0(2) . . . . ?
B4 C1 B3 B7 28.01(17) . . . . ?
B2 C1 B3 B4 -120.01(17) . . . . ?
B5 C1 B3 B4 -59.99(17) . . . . ?
B5 C1 B3 B2 60.02(17) . . . . ?
B4 C1 B3 B2 120.01(17) . . . . ?
B6 B2 B3 C1 -148.79(18) . . . . ?
B9 B2 B3 C1 -104.23(18) . . . . ?
B5 B2 B3 C1 -45.58(15) . . . . ?
C1 B2 B3 B6 148.79(18) . . . . ?
B9 B2 B3 B6 44.56(15) . . . . ?
B5 B2 B3 B6 103.21(16) . . . . ?
C1 B2 B3 B7 104.60(18) . . . . ?
B6 B2 B3 B7 -44.19(15) . . . . ?
B9 B2 B3 B7 0.37(19) . . . . ?
B5 B2 B3 B7 59.03(17) . . . . ?
C1 B2 B3 B4 45.27(14) . . . . ?
B6 B2 B3 B4 -103.52(16) . . . . ?
B9 B2 B3 B4 -58.95(17) . . . . ?
B5 B2 B3 B4 -0.30(16) . . . . ?
B2 C1 B4 B8 -31.7(2) . . . . ?
B3 C1 B4 B8 -91.77(18) . . . . ?
B5 C1 B4 B8 27.92(17) . . . . ?
B2 C1 B4 B7 32.4(2) . . . . ?
B3 C1 B4 B7 -27.65(17) . . . . ?
B5 C1 B4 B7 92.04(18) . . . . ?
B2 C1 B4 B3 60.06(17) . . . . ?
B5 C1 B4 B3 119.69(18) . . . . ?
B2 C1 B4 B5 -59.63(17) . . . . ?
B3 C1 B4 B5 -119.69(18) . . . . ?
B6 B3 B4 C1 -103.10(18) . . . . ?
B7 B3 B4 C1 -149.19(19) . . . . ?
B2 B3 B4 C1 -44.83(14) . . . . ?
C1 B3 B4 B8 104.28(18) . . . . ?
B6 B3 B4 B8 1.18(19) . . . . ?
B7 B3 B4 B8 -44.91(15) . . . . ?
B2 B3 B4 B8 59.46(17) . . . . ?
C1 B3 B4 B7 149.19(19) . . . . ?
B6 B3 B4 B7 46.09(15) . . . . ?
B2 B3 B4 B7 104.36(16) . . . . ?
C1 B3 B4 B5 45.13(15) . . . . ?
B6 B3 B4 B5 -57.97(17) . . . . ?
B7 B3 B4 B5 -104.06(16) . . . . ?
B2 B3 B4 B5 0.30(16) . . . . ?
B2 C1 B5 B9 27.89(17) . . . . ?
B3 C1 B5 B9 -32.6(2) . . . . ?
B4 C1 B5 B9 -92.11(18) . . . . ?
B2 C1 B5 B8 92.47(18) . . . . ?
B3 C1 B5 B8 32.0(2) . . . . ?
B4 C1 B5 B8 -27.53(17) . . . . ?
B3 C1 B5 B2 -60.46(17) . . . . ?
B4 C1 B5 B2 -120.00(17) . . . . ?
B2 C1 B5 B4 120.00(17) . . . . ?
B3 C1 B5 B4 59.54(17) . . . . ?
B6 B2 B5 C1 103.94(18) . . . . ?
B9 B2 B5 C1 149.20(19) . . . . ?
B3 B2 B5 C1 45.31(14) . . . . ?
C1 B2 B5 B9 -149.20(19) . . . . ?
B6 B2 B5 B9 -45.26(15) . . . . ?
B3 B2 B5 B9 -103.88(16) . . . . ?
C1 B2 B5 B8 -103.28(18) . . . . ?
B6 B2 B5 B8 0.67(19) . . . . ?
B9 B2 B5 B8 45.92(15) . . . . ?
B3 B2 B5 B8 -57.96(17) . . . . ?
C1 B2 B5 B4 -45.01(14) . . . . ?
B6 B2 B5 B4 58.93(17) . . . . ?
B9 B2 B5 B4 104.19(17) . . . . ?
B3 B2 B5 B4 0.30(16) . . . . ?
B8 B4 B5 C1 -149.09(19) . . . . ?
B7 B4 B5 C1 -103.98(18) . . . . ?
B3 B4 B5 C1 -45.38(15) . . . . ?
C1 B4 B5 B9 104.26(18) . . . . ?
B8 B4 B5 B9 -44.83(15) . . . . ?
B7 B4 B5 B9 0.29(19) . . . . ?
B3 B4 B5 B9 58.88(17) . . . . ?
C1 B4 B5 B8 149.09(19) . . . . ?
B7 B4 B5 B8 45.12(15) . . . . ?
B3 B4 B5 B8 103.71(16) . . . . ?
C1 B4 B5 B2 45.08(14) . . . . ?
B8 B4 B5 B2 -104.01(16) . . . . ?
B7 B4 B5 B2 -58.90(17) . . . . ?
B3 B4 B5 B2 -0.30(16) . . . . ?
C2 N1 B6 B10 -17.5(3) . . . . ?
C2 N1 B6 B2 -163.15(19) . . . . ?
C2 N1 B6 B3 127.7(2) . . . . ?
C2 N1 B6 B9 -91.7(3) . . . . ?
C2 N1 B6 B7 56.3(3) . . . . ?
C1 B2 B6 N1 -133.59(19) . . . . ?
B9 B2 B6 N1 125.0(2) . . . . ?
B5 B2 B6 N1 169.76(18) . . . . ?
B3 B2 B6 N1 -107.2(2) . . . . ?
C1 B2 B6 B10 78.0(2) . . . . ?
B9 B2 B6 B10 -23.41(18) . . . . ?
B5 B2 B6 B10 21.3(2) . . . . ?
B3 B2 B6 B10 104.3(2) . . . . ?
C1 B2 B6 B3 -26.36(16) . . . . ?
B9 B2 B6 B3 -127.75(17) . . . . ?
B5 B2 B6 B3 -83.00(16) . . . . ?
C1 B2 B6 B9 101.40(18) . . . . ?
B5 B2 B6 B9 44.75(15) . . . . ?
B3 B2 B6 B9 127.75(17) . . . . ?
C1 B2 B6 B7 17.5(2) . . . . ?
B9 B2 B6 B7 -83.91(16) . . . . ?
B5 B2 B6 B7 -39.16(19) . . . . ?
B3 B2 B6 B7 43.85(15) . . . . ?
C1 B3 B6 N1 131.82(19) . . . . ?
B7 B3 B6 N1 -125.7(2) . . . . ?
B4 B3 B6 N1 -171.36(18) . . . . ?
B2 B3 B6 N1 105.6(2) . . . . ?
C1 B3 B6 B10 -79.8(2) . . . . ?
B7 B3 B6 B10 22.72(17) . . . . ?
B4 B3 B6 B10 -23.0(2) . . . . ?
B2 B3 B6 B10 -106.02(19) . . . . ?
C1 B3 B6 B2 26.22(15) . . . . ?
B7 B3 B6 B2 128.75(16) . . . . ?
B4 B3 B6 B2 83.04(16) . . . . ?
C1 B3 B6 B9 -18.8(2) . . . . ?
B7 B3 B6 B9 83.72(16) . . . . ?
B4 B3 B6 B9 38.02(19) . . . . ?
B2 B3 B6 B9 -45.02(15) . . . . ?
C1 B3 B6 B7 -102.52(18) . . . . ?
B4 B3 B6 B7 -45.70(15) . . . . ?
B2 B3 B6 B7 -128.75(16) . . . . ?
C1 B3 B7 B10 77.2(2) . . . . ?
B6 B3 B7 B10 -22.46(17) . . . . ?
B4 B3 B7 B10 103.57(19) . . . . ?
B2 B3 B7 B10 20.7(2) . . . . ?
C1 B3 B7 B4 -26.39(16) . . . . ?
B6 B3 B7 B4 -126.03(17) . . . . ?
B2 B3 B7 B4 -82.83(16) . . . . ?
C1 B3 B7 B6 99.64(19) . . . . ?
B4 B3 B7 B6 126.03(17) . . . . ?
B2 B3 B7 B6 43.19(15) . . . . ?
C1 B3 B7 B8 17.9(2) . . . . ?
B6 B3 B7 B8 -81.77(16) . . . . ?
B4 B3 B7 B8 44.26(15) . . . . ?
B2 B3 B7 B8 -38.57(19) . . . . ?
C1 B4 B7 B10 -78.0(2) . . . . ?
B8 B4 B7 B10 23.26(17) . . . . ?
B3 B4 B7 B10 -104.20(19) . . . . ?
B5 B4 B7 B10 -21.5(2) . . . . ?
C1 B4 B7 B3 26.23(16) . . . . ?
B8 B4 B7 B3 127.46(17) . . . . ?
B5 B4 B7 B3 82.71(16) . . . . ?
C1 B4 B7 B6 -19.1(2) . . . . ?
B8 B4 B7 B6 82.17(16) . . . . ?
B3 B4 B7 B6 -45.29(15) . . . . ?
B5 B4 B7 B6 37.42(19) . . . . ?
C1 B4 B7 B8 -101.23(19) . . . . ?
B3 B4 B7 B8 -127.46(17) . . . . ?
B5 B4 B7 B8 -44.75(15) . . . . ?
N1 B6 B7 B10 -106.2(3) . . . . ?
B2 B6 B7 B10 110.21(18) . . . . ?
B3 B6 B7 B10 155.18(18) . . . . ?
B9 B6 B7 B10 50.32(15) . . . . ?
N1 B6 B7 B3 98.6(3) . . . . ?
B10 B6 B7 B3 -155.18(18) . . . . ?
B2 B6 B7 B3 -44.96(15) . . . . ?
B9 B6 B7 B3 -104.86(16) . . . . ?
N1 B6 B7 B4 144.5(2) . . . . ?
B10 B6 B7 B4 -109.32(18) . . . . ?
B2 B6 B7 B4 0.89(19) . . . . ?
B3 B6 B7 B4 45.85(15) . . . . ?
B9 B6 B7 B4 -59.00(17) . . . . ?
N1 B6 B7 B8 -157.0(2) . . . . ?
B10 B6 B7 B8 -50.82(15) . . . . ?
B2 B6 B7 B8 59.39(18) . . . . ?
B3 B6 B7 B8 104.35(16) . . . . ?
B9 B6 B7 B8 -0.50(16) . . . . ?
C1 B4 B8 B10 77.5(2) . . . . ?
B7 B4 B8 B10 -23.55(17) . . . . ?
B3 B4 B8 B10 20.7(2) . . . . ?
B5 B4 B8 B10 103.7(2) . . . . ?
C1 B4 B8 B5 -26.20(16) . . . . ?
B7 B4 B8 B5 -127.25(17) . . . . ?
B3 B4 B8 B5 -83.00(16) . . . . ?
C1 B4 B8 B7 101.05(19) . . . . ?
B3 B4 B8 B7 44.25(15) . . . . ?
B5 B4 B8 B7 127.25(17) . . . . ?
C1 B4 B8 B9 17.6(2) . . . . ?
B7 B4 B8 B9 -83.46(16) . . . . ?
B3 B4 B8 B9 -39.21(19) . . . . ?
B5 B4 B8 B9 43.80(15) . . . . ?
C1 B5 B8 B10 -78.9(2) . . . . ?
B9 B5 B8 B10 23.07(17) . . . . ?
B2 B5 B8 B10 -22.2(2) . . . . ?
B4 B5 B8 B10 -104.99(19) . . . . ?
C1 B5 B8 B4 26.12(16) . . . . ?
B9 B5 B8 B4 128.06(17) . . . . ?
B2 B5 B8 B4 82.76(16) . . . . ?
C1 B5 B8 B7 -18.9(2) . . . . ?
B9 B5 B8 B7 83.05(16) . . . . ?
B2 B5 B8 B7 37.8(2) . . . . ?
B4 B5 B8 B7 -45.00(15) . . . . ?
C1 B5 B8 B9 -101.94(18) . . . . ?
B2 B5 B8 B9 -45.30(15) . . . . ?
B4 B5 B8 B9 -128.06(17) . . . . ?
B3 B7 B8 B10 109.32(19) . . . . ?
B4 B7 B8 B10 154.24(19) . . . . ?
B6 B7 B8 B10 50.72(15) . . . . ?
B10 B7 B8 B4 -154.24(19) . . . . ?
B3 B7 B8 B4 -44.92(16) . . . . ?
B6 B7 B8 B4 -103.52(16) . . . . ?
B10 B7 B8 B5 -108.67(18) . . . . ?
B3 B7 B8 B5 0.7(2) . . . . ?
B4 B7 B8 B5 45.57(15) . . . . ?
B6 B7 B8 B5 -57.95(18) . . . . ?
B10 B7 B8 B9 -50.23(15) . . . . ?
B3 B7 B8 B9 59.09(18) . . . . ?
B4 B7 B8 B9 104.01(16) . . . . ?
B6 B7 B8 B9 0.49(16) . . . . ?
C1 B5 B9 B10 77.5(2) . . . . ?
B8 B5 B9 B10 -22.83(16) . . . . ?
B2 B5 B9 B10 103.74(19) . . . . ?
B4 B5 B9 B10 20.9(2) . . . . ?
C1 B5 B9 B6 18.5(2) . . . . ?
B8 B5 B9 B6 -81.89(16) . . . . ?
B2 B5 B9 B6 44.68(15) . . . . ?
B4 B5 B9 B6 -38.19(19) . . . . ?
C1 B5 B9 B2 -26.22(16) . . . . ?
B8 B5 B9 B2 -126.57(16) . . . . ?
B4 B5 B9 B2 -82.87(16) . . . . ?
C1 B5 B9 B8 100.34(18) . . . . ?
B2 B5 B9 B8 126.57(16) . . . . ?
B4 B5 B9 B8 43.70(15) . . . . ?
N1 B6 B9 B10 106.9(3) . . . . ?
B2 B6 B9 B10 -154.79(19) . . . . ?
B3 B6 B9 B10 -109.05(18) . . . . ?
B7 B6 B9 B10 -49.94(15) . . . . ?
N1 B6 B9 B5 -143.7(2) . . . . ?
B10 B6 B9 B5 109.33(18) . . . . ?
B2 B6 B9 B5 -45.46(15) . . . . ?
B3 B6 B9 B5 0.3(2) . . . . ?
B7 B6 B9 B5 59.39(18) . . . . ?
N1 B6 B9 B2 -98.3(3) . . . . ?
B10 B6 B9 B2 154.79(19) . . . . ?
B3 B6 B9 B2 45.74(15) . . . . ?
B7 B6 B9 B2 104.85(17) . . . . ?
N1 B6 B9 B8 157.4(2) . . . . ?
B10 B6 B9 B8 50.43(15) . . . . ?
B2 B6 B9 B8 -104.36(16) . . . . ?
B3 B6 B9 B8 -58.62(17) . . . . ?
B7 B6 B9 B8 0.50(16) . . . . ?
C1 B2 B9 B10 -77.7(2) . . . . ?
B6 B2 B9 B10 22.76(17) . . . . ?
B5 B2 B9 B10 -103.9(2) . . . . ?
B3 B2 B9 B10 -21.3(2) . . . . ?
C1 B2 B9 B5 26.24(16) . . . . ?
B6 B2 B9 B5 126.68(17) . . . . ?
B3 B2 B9 B5 82.66(16) . . . . ?
C1 B2 B9 B6 -100.44(19) . . . . ?
B5 B2 B9 B6 -126.68(17) . . . . ?
B3 B2 B9 B6 -44.02(15) . . . . ?
C1 B2 B9 B8 -18.9(2) . . . . ?
B6 B2 B9 B8 81.51(16) . . . . ?
B5 B2 B9 B8 -45.17(15) . . . . ?
B3 B2 B9 B8 37.50(18) . . . . ?
B4 B8 B9 B10 109.71(18) . . . . ?
B5 B8 B9 B10 154.61(18) . . . . ?
B7 B8 B9 B10 50.24(15) . . . . ?
B10 B8 B9 B5 -154.61(18) . . . . ?
B4 B8 B9 B5 -44.90(15) . . . . ?
B7 B8 B9 B5 -104.37(16) . . . . ?
B10 B8 B9 B6 -50.74(15) . . . . ?
B4 B8 B9 B6 58.97(17) . . . . ?
B5 B8 B9 B6 103.87(16) . . . . ?
B7 B8 B9 B6 -0.50(16) . . . . ?
B10 B8 B9 B2 -108.99(18) . . . . ?
B4 B8 B9 B2 0.71(19) . . . . ?
B5 B8 B9 B2 45.62(15) . . . . ?
B7 B8 B9 B2 -58.75(17) . . . . ?
N1 B6 B10 B8 -179.64(19) . . . . ?
B2 B6 B10 B8 -33.8(2) . . . . ?
B3 B6 B10 B8 34.3(2) . . . . ?
B9 B6 B10 B8 -57.79(16) . . . . ?
B7 B6 B10 B8 57.48(16) . . . . ?
N1 B6 B10 B7 122.9(2) . . . . ?
B2 B6 B10 B7 -91.30(19) . . . . ?
B3 B6 B10 B7 -23.21(17) . . . . ?
B9 B6 B10 B7 -115.26(17) . . . . ?
N1 B6 B10 B9 -121.9(2) . . . . ?
B2 B6 B10 B9 23.96(18) . . . . ?
B3 B6 B10 B9 92.05(19) . . . . ?
B7 B6 B10 B9 115.26(17) . . . . ?
B4 B8 B10 B6 -33.3(2) . . . . ?
B5 B8 B10 B6 33.6(2) . . . . ?
B7 B8 B10 B6 -57.50(16) . . . . ?
B9 B8 B10 B6 57.05(16) . . . . ?
B4 B8 B10 B7 24.19(18) . . . . ?
B5 B8 B10 B7 91.10(19) . . . . ?
B9 B8 B10 B7 114.55(17) . . . . ?
B4 B8 B10 B9 -90.36(19) . . . . ?
B5 B8 B10 B9 -23.45(17) . . . . ?
B7 B8 B10 B9 -114.55(17) . . . . ?
B3 B7 B10 B6 23.08(17) . . . . ?
B4 B7 B10 B6 89.12(18) . . . . ?
B8 B7 B10 B6 112.94(17) . . . . ?
B3 B7 B10 B8 -89.86(19) . . . . ?
B4 B7 B10 B8 -23.82(17) . . . . ?
B6 B7 B10 B8 -112.94(17) . . . . ?
B3 B7 B10 B9 -32.8(2) . . . . ?
B4 B7 B10 B9 33.3(2) . . . . ?
B6 B7 B10 B9 -55.86(15) . . . . ?
B8 B7 B10 B9 57.07(15) . . . . ?
B5 B9 B10 B6 -89.38(19) . . . . ?
B2 B9 B10 B6 -23.29(17) . . . . ?
B8 B9 B10 B6 -113.00(18) . . . . ?
B5 B9 B10 B8 23.62(17) . . . . ?
B6 B9 B10 B8 113.00(18) . . . . ?
B2 B9 B10 B8 89.71(19) . . . . ?
B5 B9 B10 B7 -33.1(2) . . . . ?
B6 B9 B10 B7 56.26(16) . . . . ?
B2 B9 B10 B7 33.0(2) . . . . ?
B8 B9 B10 B7 -56.74(16) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052

_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_siv52
_database_code_depnum_ccdc_archive 'CCDC 2142679'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H15 B9 N -, C16 H36 N'
_chemical_formula_sum            'C25 H51 B9 N2'
_chemical_formula_weight         476.96

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'

_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                   9.8223(7)
_cell_length_b                   16.3903(12)
_cell_length_c                   18.7512(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.5390(19)
_cell_angle_gamma                90
_cell_volume                     3015.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.37

_exptl_crystal_description       prizm
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12765
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.174
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6531
_reflns_number_gt                4185
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_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)+(0.0719P)²+0.5796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6531
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.6068(2) 0.74699(13) -0.04412(12) 0.0281(5) Uani 1 1 d . . . . .
B2 B 0.7003(2) 0.80951(14) 0.00135(13) 0.0228(5) Uani 1 1 d . . . . .
B3 B 0.7058(3) 0.69647(14) 0.00917(14) 0.0259(5) Uani 1 1 d . . . . .
B4 B 0.7030(3) 0.68889(16) -0.08805(15) 0.0337(6) Uani 1 1 d . . . . .
B5 B 0.6971(3) 0.80052(15) -0.09563(14) 0.0280(6) Uani 1 1 d . . . . .
B6 B 0.8563(2) 0.75688(13) 0.02929(13) 0.0223(5) Uani 1 1 d . . . . .
B7 B 0.8593(3) 0.67208(15) -0.03591(15) 0.0323(6) Uani 1 1 d . . . . .
B8 B 0.8535(3) 0.74588(17) -0.10976(15) 0.0342(6) Uani 1 1 d . . . . .
B9 B 0.8512(3) 0.83009(15) -0.04601(14) 0.0254(5) Uani 1 1 d . . . . .
B10 B 0.9660(3) 0.75344(16) -0.03870(15) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.90832(16) 0.76122(9) 0.10539(9) 0.0208(4) Uani 1 1 d . . . . .
C2 C 1.0435(2) 0.75058(11) 0.12794(12) 0.0241(5) Uani 1 1 d . . . . .
H2A H 1.1167 0.7464 0.0967 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0582(2) 0.74690(11) 0.20018(12) 0.0266(5) Uani 1 1 d . . . . .
H3A H 1.1409 0.7397 0.2276 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9255(2) 0.75599(11) 0.22703(12) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.8743(2) 0.75846(12) 0.29595(12) 0.0266(5) Uani 1 1 d . . . . .
H5A H 0.9339 0.7520 0.3368 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7366(2) 0.77033(12) 0.30346(12) 0.0281(5) Uani 1 1 d . . . . .
H6A H 0.7015 0.7724 0.3498 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6483(2) 0.77929(11) 0.24337(12) 0.0246(5) Uani 1 1 d . . . . .
H7A H 0.5539 0.7876 0.2498 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6946(2) 0.77640(11) 0.17509(11) 0.0218(4) Uani 1 1 d . . . . .
H8A H 0.6334 0.7822 0.1347 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8339(2) 0.76466(10) 0.16678(11) 0.0190(4) Uani 1 1 d . . . . .
C10 C 1.0594(2) -0.04362(11) 0.22454(12) 0.0231(5) Uani 1 1 d . . . . .
H10A H 1.0191 -0.0843 0.1908 0.028 Uiso 1 1 calc R U . . .
H10B H 1.0844 -0.0725 0.2696 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1890(2) -0.01003(12) 0.19364(13) 0.0286(5) Uani 1 1 d . . . . .
H11A H 1.1654 0.0189 0.1484 0.034 Uiso 1 1 calc R U . . .
H11B H 1.2315 0.0299 0.2274 0.034 Uiso 1 1 calc R U . . .
C12 C 1.2904(2) -0.07754(14) 0.17963(15) 0.0389(6) Uani 1 1 d . . . . .
H12A H 1.2477 -0.1176 0.1460 0.047 Uiso 1 1 calc R U . . .
H12B H 1.3144 -0.1063 0.2249 0.047 Uiso 1 1 calc R U . . .
C13 C 1.4198(2) -0.04387(15) 0.14833(14) 0.0380(6) Uani 1 1 d . . . . .
H13A H 1.4831 -0.0888 0.1403 0.057 Uiso 1 1 calc R U . . .
H13B H 1.4627 -0.0046 0.1817 0.057 Uiso 1 1 calc R U . . .
H13C H 1.3965 -0.0166 0.1029 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0101(2) 0.08649(11) 0.28802(12) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.9391 0.1285 0.2939 0.030 Uiso 1 1 calc R U . . .
H14B H 1.0865 0.1128 0.2641 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0615(2) 0.05848(12) 0.36165(12) 0.0273(5) Uani 1 1 d . . . . .
H15A H 1.1236 0.0114 0.3568 0.033 Uiso 1 1 calc R U . . .
H15B H 0.9835 0.0405 0.3894 0.033 Uiso 1 1 calc R U . . .
C16 C 1.1367(2) 0.12718(14) 0.40135(13) 0.0346(6) Uani 1 1 d . . . . .
H16A H 1.2182 0.1425 0.3751 0.041 Uiso 1 1 calc R U . . .
H16B H 1.0766 0.1756 0.4029 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1805(3) 0.10278(17) 0.47686(15) 0.0468(7) Uani 1 1 d . . . . .
H17A H 1.2319 0.1476 0.4999 0.070 Uiso 1 1 calc R U . . .
H17B H 1.2382 0.0541 0.4756 0.070 Uiso 1 1 calc R U . . .
H17C H 1.0997 0.0909 0.5039 0.070 Uiso 1 1 calc R U . . .
C18 C 0.83560(19) -0.02395(11) 0.27521(12) 0.0225(5) Uani 1 1 d . . . . .
H18A H 0.7992 -0.0666 0.2422 0.027 Uiso 1 1 calc R U . . .
H18B H 0.8737 -0.0518 0.3185 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7179(2) 0.02996(12) 0.29653(13) 0.0273(5) Uani 1 1 d . . . . .
H19A H 0.6756 0.0563 0.2535 0.033 Uiso 1 1 calc R U . . .
H19B H 0.7525 0.0734 0.3292 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6111(2) -0.02072(13) 0.33343(13) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.5773 -0.0643 0.3006 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6540 -0.0471 0.3763 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4909(2) 0.03110(14) 0.35562(14) 0.0359(6) Uani 1 1 d . . . . .
H21A H 0.4231 -0.0040 0.3771 0.054 Uiso 1 1 calc R U . . .
H21B H 0.4495 0.0584 0.3135 0.054 Uiso 1 1 calc R U . . .
H21C H 0.5231 0.0721 0.3904 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9007(2) 0.06083(12) 0.17006(12) 0.0254(5) Uani 1 1 d . . . . .
H22A H 0.8298 0.1011 0.1814 0.030 Uiso 1 1 calc R U . . .
H22B H 0.9775 0.0913 0.1503 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8421(3) 0.00402(14) 0.11251(14) 0.0411(6) Uani 1 1 d . . . . .
H23A H 0.7635 -0.0257 0.1312 0.049 Uiso 1 1 calc R U . . .
H23B H 0.9120 -0.0367 0.1008 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7955(2) 0.04945(14) 0.04429(13) 0.0368(6) Uani 1 1 d . . . . .
H24A H 0.8719 0.0835 0.0286 0.044 Uiso 1 1 calc R U . . .
H24B H 0.7743 0.0089 0.0063 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6747(3) 0.10235(18) 0.05209(15) 0.0513(7) Uani 1 1 d . . . . .
H25A H 0.6484 0.1268 0.0058 0.077 Uiso 1 1 calc R U . . .
H25B H 0.6969 0.1456 0.0868 0.077 Uiso 1 1 calc R U . . .
H25C H 0.5990 0.0696 0.0688 0.077 Uiso 1 1 calc R U . . .
N1S N 0.95148(16) 0.02018(9) 0.23952(10) 0.0214(4) Uani 1 1 d . . . . .
H1 H 0.505(2) 0.7472(13) -0.0454(12) 0.033(6) Uiso 1 1 d . . . . .
H2 H 0.653(2) 0.8561(13) 0.0358(12) 0.028(6) Uiso 1 1 d . . . . .
H3 H 0.668(2) 0.6554(14) 0.0514(12) 0.037(6) Uiso 1 1 d . . . . .
H4 H 0.654(2) 0.6395(14) -0.1223(13) 0.037(7) Uiso 1 1 d . . . . .
H5 H 0.645(2) 0.8406(13) -0.1359(12) 0.026(6) Uiso 1 1 d . . . . .
H7 H 0.898(3) 0.6110(16) -0.0313(14) 0.055(8) Uiso 1 1 d . . . . .
H8 H 0.888(2) 0.7410(14) -0.1699(13) 0.044(7) Uiso 1 1 d . . . . .
H9 H 0.883(2) 0.8993(13) -0.0491(12) 0.036(6) Uiso 1 1 d . . . . .
H10 H 1.082(3) 0.7549(14) -0.0373(13) 0.044(7) 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
C1 B3 1.595(3) . ?
C1 B4 1.596(3) . ?
C1 B2 1.597(3) . ?
C1 B5 1.602(3) . ?
C1 H1 1.00(2) . ?
B2 B9 1.793(3) . ?
B2 B6 1.815(3) . ?
B2 B5 1.823(4) . ?
B2 B3 1.859(3) . ?
B2 H2 1.12(2) . ?
B3 B6 1.805(3) . ?
B3 B7 1.806(4) . ?
B3 B4 1.826(4) . ?
B3 H3 1.12(2) . ?
B4 B7 1.805(4) . ?
B4 B8 1.810(4) . ?
B4 B5 1.836(4) . ?
B4 H4 1.13(2) . ?
B5 B9 1.807(4) . ?
B5 B8 1.808(4) . ?
B5 H5 1.11(2) . ?
B6 N1 1.496(3) . ?
B6 B10 1.706(3) . ?
B6 B9 1.852(3) . ?
B6 B7 1.852(3) . ?
B7 B10 1.698(4) . ?
B7 B8 1.838(4) . ?
B7 H7 1.07(3) . ?
B8 B10 1.697(4) . ?
B8 B9 1.827(4) . ?
B8 H8 1.20(2) . ?
B9 B10 1.689(4) . ?
B9 H9 1.18(2) . ?
B10 H10 1.14(2) . ?
N1 C2 1.386(3) . ?
N1 C9 1.392(2) . ?
C2 C3 1.357(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.426(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C9 1.420(3) . ?
C5 C6 1.380(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8A 0.9500 . ?
C10 N1S 1.524(2) . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1S 1.515(3) . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(3) . ?
C18 N1S 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(3) . ?
C22 N1S 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.482(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
B3 C1 B4 69.83(17) . . ?
B3 C1 B2 71.25(15) . . ?
B4 C1 B2 108.59(19) . . ?
B3 C1 B5 108.90(19) . . ?
B4 C1 B5 70.08(16) . . ?
B2 C1 B5 69.50(15) . . ?
B3 C1 H1 126.8(13) . . ?
B4 C1 H1 127.2(13) . . ?
B2 C1 H1 124.1(13) . . ?
B5 C1 H1 124.3(13) . . ?
C1 B2 B9 108.95(18) . . ?
C1 B2 B6 107.89(17) . . ?
B9 B2 B6 61.75(13) . . ?
C1 B2 B5 55.37(13) . . ?
B9 B2 B5 59.96(14) . . ?
B6 B2 B5 103.09(16) . . ?
C1 B2 B3 54.32(13) . . ?
B9 B2 B3 101.82(16) . . ?
B6 B2 B3 58.84(13) . . ?
B5 B2 B3 89.85(16) . . ?
C1 B2 H2 120.4(11) . . ?
B9 B2 H2 122.1(11) . . ?
B6 B2 H2 121.7(11) . . ?
B5 B2 H2 130.1(11) . . ?
B3 B2 H2 130.4(11) . . ?
C1 B3 B6 108.48(17) . . ?
C1 B3 B7 108.68(19) . . ?
B6 B3 B7 61.71(14) . . ?
C1 B3 B4 55.12(14) . . ?
B6 B3 B4 102.82(17) . . ?
B7 B3 B4 59.57(15) . . ?
C1 B3 B2 54.43(13) . . ?
B6 B3 B2 59.37(12) . . ?
B7 B3 B2 101.86(16) . . ?
B4 B3 B2 89.43(16) . . ?
C1 B3 H3 122.8(11) . . ?
B6 B3 H3 118.7(12) . . ?
B7 B3 H3 120.8(11) . . ?
B4 B3 H3 132.5(12) . . ?
B2 B3 H3 130.3(12) . . ?
C1 B4 B7 108.68(19) . . ?
C1 B4 B8 108.44(18) . . ?
B7 B4 B8 61.11(16) . . ?
C1 B4 B3 55.05(14) . . ?
B7 B4 B3 59.66(15) . . ?
B8 B4 B3 102.30(18) . . ?
C1 B4 B5 55.10(13) . . ?
B7 B4 B5 102.55(18) . . ?
B8 B4 B5 59.45(14) . . ?
B3 B4 B5 90.48(16) . . ?
C1 B4 H4 118.4(11) . . ?
B7 B4 H4 122.0(12) . . ?
B8 B4 H4 125.0(12) . . ?
B3 B4 H4 127.2(12) . . ?
B5 B4 H4 131.3(12) . . ?
C1 B5 B9 108.05(19) . . ?
C1 B5 B8 108.29(18) . . ?
B9 B5 B8 60.70(15) . . ?
C1 B5 B2 55.13(13) . . ?
B9 B5 B2 59.19(14) . . ?
B8 B5 B2 102.06(18) . . ?
C1 B5 B4 54.82(14) . . ?
B9 B5 B4 101.80(18) . . ?
B8 B5 B4 59.57(15) . . ?
B2 B5 B4 90.24(16) . . ?
C1 B5 H5 118.9(11) . . ?
B9 B5 H5 122.9(11) . . ?
B8 B5 H5 124.3(11) . . ?
B2 B5 H5 128.2(11) . . ?
B4 B5 H5 130.9(11) . . ?
N1 B6 B10 120.94(18) . . ?
N1 B6 B3 117.87(17) . . ?
B10 B6 B3 111.35(18) . . ?
N1 B6 B2 120.07(17) . . ?
B10 B6 B2 110.66(18) . . ?
B3 B6 B2 61.79(13) . . ?
N1 B6 B9 133.87(17) . . ?
B10 B6 B9 56.52(14) . . ?
B3 B6 B9 101.64(17) . . ?
B2 B6 B9 58.54(13) . . ?
N1 B6 B7 130.58(17) . . ?
B10 B6 B7 56.82(14) . . ?
B3 B6 B7 59.16(14) . . ?
B2 B6 B7 101.78(17) . . ?
B9 B6 B7 89.07(16) . . ?
B10 B7 B4 112.00(19) . . ?
B10 B7 B3 111.69(17) . . ?
B4 B7 B3 60.77(15) . . ?
B10 B7 B8 57.21(15) . . ?
B4 B7 B8 59.60(16) . . ?
B3 B7 B8 102.03(17) . . ?
B10 B7 B6 57.24(14) . . ?
B4 B7 B6 101.82(17) . . ?
B3 B7 B6 59.12(13) . . ?
B8 B7 B6 90.15(15) . . ?
B10 B7 H7 121.0(14) . . ?
B4 B7 H7 118.6(14) . . ?
B3 B7 H7 118.2(14) . . ?
B8 B7 H7 132.3(15) . . ?
B6 B7 H7 131.5(15) . . ?
B10 B8 B5 112.11(19) . . ?
B10 B8 B4 111.75(19) . . ?
B5 B8 B4 60.98(15) . . ?
B10 B8 B9 57.15(15) . . ?
B5 B8 B9 59.63(14) . . ?
B4 B8 B9 102.04(17) . . ?
B10 B8 B7 57.25(15) . . ?
B5 B8 B7 102.34(17) . . ?
B4 B8 B7 59.29(15) . . ?
B9 B8 B7 90.29(16) . . ?
B10 B8 H8 122.8(12) . . ?
B5 B8 H8 116.8(12) . . ?
B4 B8 H8 116.6(11) . . ?
B9 B8 H8 132.8(11) . . ?
B7 B8 H8 131.8(11) . . ?
B10 B9 B2 112.52(17) . . ?
B10 B9 B5 112.52(19) . . ?
B2 B9 B5 60.85(14) . . ?
B10 B9 B8 57.56(15) . . ?
B2 B9 B8 102.51(17) . . ?
B5 B9 B8 59.67(15) . . ?
B10 B9 B6 57.38(14) . . ?
B2 B9 B6 59.71(13) . . ?
B5 B9 B6 102.27(16) . . ?
B8 B9 B6 90.50(15) . . ?
B10 B9 H9 122.8(11) . . ?
B2 B9 H9 115.6(11) . . ?
B5 B9 H9 116.8(11) . . ?
B8 B9 H9 133.2(11) . . ?
B6 B9 H9 131.5(11) . . ?
B9 B10 B8 65.29(16) . . ?
B9 B10 B7 100.15(19) . . ?
B8 B10 B7 65.54(17) . . ?
B9 B10 B6 66.10(15) . . ?
B8 B10 B6 100.30(19) . . ?
B7 B10 B6 65.93(15) . . ?
B9 B10 H10 130.5(12) . . ?
B8 B10 H10 129.5(13) . . ?
B7 B10 H10 129.3(12) . . ?
B6 B10 H10 130.2(13) . . ?
C2 N1 C9 106.48(17) . . ?
C2 N1 B6 124.54(17) . . ?
C9 N1 B6 128.41(17) . . ?
C3 C2 N1 111.58(18) . . ?
C3 C2 H2A 124.2 . . ?
N1 C2 H2A 124.2 . . ?
C2 C3 C4 106.84(19) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
C5 C4 C9 119.24(19) . . ?
C5 C4 C3 134.1(2) . . ?
C9 C4 C3 106.62(19) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 H8A 120.9 . . ?
C9 C8 H8A 120.9 . . ?
N1 C9 C8 130.58(19) . . ?
N1 C9 C4 108.48(17) . . ?
C8 C9 C4 120.92(19) . . ?
N1S C10 C11 114.93(15) . . ?
N1S C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N1S C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 111.55(17) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.49(18) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1S C14 C15 115.52(16) . . ?
N1S C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N1S C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 110.79(18) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.9(2) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1S 115.43(15) . . ?
C19 C18 H18A 108.4 . . ?
N1S C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
N1S C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 110.37(16) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.05(17) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1S 115.96(17) . . ?
C23 C22 H22A 108.3 . . ?
N1S C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N1S C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 112.64(19) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.4(2) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 N1S C10 110.72(15) . . ?
C14 N1S C22 107.48(15) . . ?
C10 N1S C22 110.23(16) . . ?
C14 N1S C18 110.35(16) . . ?
C10 N1S C18 107.08(14) . . ?
C22 N1S C18 111.01(15) . . ?

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
B3 C1 B2 B9 91.15(18) . . . . ?
B4 C1 B2 B9 31.0(2) . . . . ?
B5 C1 B2 B9 -28.32(17) . . . . ?
B3 C1 B2 B6 25.67(17) . . . . ?
B4 C1 B2 B6 -34.4(2) . . . . ?
B5 C1 B2 B6 -93.80(18) . . . . ?
B3 C1 B2 B5 119.47(18) . . . . ?
B4 C1 B2 B5 59.37(18) . . . . ?
B4 C1 B2 B3 -60.11(18) . . . . ?
B5 C1 B2 B3 -119.47(18) . . . . ?
B4 C1 B3 B6 92.99(19) . . . . ?
B2 C1 B3 B6 -25.92(17) . . . . ?
B5 C1 B3 B6 33.6(2) . . . . ?
B4 C1 B3 B7 27.47(18) . . . . ?
B2 C1 B3 B7 -91.43(18) . . . . ?
B5 C1 B3 B7 -31.9(2) . . . . ?
B2 C1 B3 B4 -118.91(18) . . . . ?
B5 C1 B3 B4 -59.37(18) . . . . ?
B4 C1 B3 B2 118.91(18) . . . . ?
B5 C1 B3 B2 59.53(17) . . . . ?
B9 B2 B3 C1 -104.96(19) . . . . ?
B6 B2 B3 C1 -151.20(19) . . . . ?
B5 B2 B3 C1 -45.75(15) . . . . ?
C1 B2 B3 B6 151.20(19) . . . . ?
B9 B2 B3 B6 46.24(16) . . . . ?
B5 B2 B3 B6 105.44(16) . . . . ?
C1 B2 B3 B7 104.60(19) . . . . ?
B9 B2 B3 B7 -0.4(2) . . . . ?
B6 B2 B3 B7 -46.60(16) . . . . ?
B5 B2 B3 B7 58.85(18) . . . . ?
C1 B2 B3 B4 45.91(16) . . . . ?
B9 B2 B3 B4 -59.05(18) . . . . ?
B6 B2 B3 B4 -105.29(17) . . . . ?
B5 B2 B3 B4 0.15(17) . . . . ?
B3 C1 B4 B7 -27.50(18) . . . . ?
B2 C1 B4 B7 33.5(2) . . . . ?
B5 C1 B4 B7 92.5(2) . . . . ?
B3 C1 B4 B8 -92.4(2) . . . . ?
B2 C1 B4 B8 -31.4(2) . . . . ?
B5 C1 B4 B8 27.65(19) . . . . ?
B2 C1 B4 B3 61.00(17) . . . . ?
B5 C1 B4 B3 120.01(18) . . . . ?
B3 C1 B4 B5 -120.01(18) . . . . ?
B2 C1 B4 B5 -59.01(18) . . . . ?
B6 B3 B4 C1 -103.75(18) . . . . ?
B7 B3 B4 C1 -149.55(19) . . . . ?
B2 B3 B4 C1 -45.41(14) . . . . ?
C1 B3 B4 B7 149.55(19) . . . . ?
B6 B3 B4 B7 45.80(15) . . . . ?
B2 B3 B4 B7 104.14(16) . . . . ?
C1 B3 B4 B8 104.03(19) . . . . ?
B6 B3 B4 B8 0.3(2) . . . . ?
B7 B3 B4 B8 -45.52(16) . . . . ?
B2 B3 B4 B8 58.62(18) . . . . ?
C1 B3 B4 B5 45.26(15) . . . . ?
B6 B3 B4 B5 -58.49(18) . . . . ?
B7 B3 B4 B5 -104.29(18) . . . . ?
B2 B3 B4 B5 -0.15(16) . . . . ?
B3 C1 B5 B9 -32.7(2) . . . . ?
B4 C1 B5 B9 -91.9(2) . . . . ?
B2 C1 B5 B9 27.92(17) . . . . ?
B3 C1 B5 B8 31.6(2) . . . . ?
B4 C1 B5 B8 -27.67(19) . . . . ?
B2 C1 B5 B8 92.17(19) . . . . ?
B3 C1 B5 B2 -60.61(17) . . . . ?
B4 C1 B5 B2 -119.84(18) . . . . ?
B3 C1 B5 B4 59.22(18) . . . . ?
B2 C1 B5 B4 119.84(18) . . . . ?
B9 B2 B5 C1 148.78(19) . . . . ?
B6 B2 B5 C1 102.87(18) . . . . ?
B3 B2 B5 C1 45.00(15) . . . . ?
C1 B2 B5 B9 -148.78(19) . . . . ?
B6 B2 B5 B9 -45.91(15) . . . . ?
B3 B2 B5 B9 -103.78(16) . . . . ?
C1 B2 B5 B8 -104.02(19) . . . . ?
B9 B2 B5 B8 44.76(16) . . . . ?
B6 B2 B5 B8 -1.15(19) . . . . ?
B3 B2 B5 B8 -59.02(17) . . . . ?
C1 B2 B5 B4 -45.15(15) . . . . ?
B9 B2 B5 B4 103.63(17) . . . . ?
B6 B2 B5 B4 57.72(18) . . . . ?
B3 B2 B5 B4 -0.15(16) . . . . ?
B7 B4 B5 C1 -104.2(2) . . . . ?
B8 B4 B5 C1 -149.2(2) . . . . ?
B3 B4 B5 C1 -45.22(15) . . . . ?
C1 B4 B5 B9 103.88(19) . . . . ?
B7 B4 B5 B9 -0.3(2) . . . . ?
B8 B4 B5 B9 -45.37(17) . . . . ?
B3 B4 B5 B9 58.67(19) . . . . ?
C1 B4 B5 B8 149.2(2) . . . . ?
B7 B4 B5 B8 45.08(18) . . . . ?
B3 B4 B5 B8 104.03(18) . . . . ?
C1 B4 B5 B2 45.37(15) . . . . ?
B7 B4 B5 B2 -58.80(19) . . . . ?
B8 B4 B5 B2 -103.88(17) . . . . ?
B3 B4 B5 B2 0.16(17) . . . . ?
C1 B3 B6 N1 135.48(19) . . . . ?
B7 B3 B6 N1 -122.8(2) . . . . ?
B4 B3 B6 N1 -167.36(17) . . . . ?
B2 B3 B6 N1 111.07(19) . . . . ?
C1 B3 B6 B10 -78.3(2) . . . . ?
B7 B3 B6 B10 23.43(18) . . . . ?
B4 B3 B6 B10 -21.2(2) . . . . ?
B2 B3 B6 B10 -102.73(19) . . . . ?
C1 B3 B6 B2 24.41(16) . . . . ?
B7 B3 B6 B2 126.15(18) . . . . ?
B4 B3 B6 B2 81.57(17) . . . . ?
C1 B3 B6 B9 -19.9(2) . . . . ?
B7 B3 B6 B9 81.81(17) . . . . ?
B4 B3 B6 B9 37.23(18) . . . . ?
B2 B3 B6 B9 -44.34(14) . . . . ?
C1 B3 B6 B7 -101.7(2) . . . . ?
B4 B3 B6 B7 -44.59(16) . . . . ?
B2 B3 B6 B7 -126.15(18) . . . . ?
C1 B2 B6 N1 -131.88(19) . . . . ?
B9 B2 B6 N1 125.8(2) . . . . ?
B5 B2 B6 N1 170.67(17) . . . . ?
B3 B2 B6 N1 -107.6(2) . . . . ?
C1 B2 B6 B10 79.6(2) . . . . ?
B9 B2 B6 B10 -22.79(17) . . . . ?
B5 B2 B6 B10 22.1(2) . . . . ?
B3 B2 B6 B10 103.84(19) . . . . ?
C1 B2 B6 B3 -24.28(16) . . . . ?
B9 B2 B6 B3 -126.63(17) . . . . ?
B5 B2 B6 B3 -81.73(16) . . . . ?
C1 B2 B6 B9 102.35(19) . . . . ?
B5 B2 B6 B9 44.90(15) . . . . ?
B3 B2 B6 B9 126.63(17) . . . . ?
C1 B2 B6 B7 20.8(2) . . . . ?
B9 B2 B6 B7 -81.54(17) . . . . ?
B5 B2 B6 B7 -36.64(18) . . . . ?
B3 B2 B6 B7 45.09(15) . . . . ?
C1 B4 B7 B10 -77.3(2) . . . . ?
B8 B4 B7 B10 23.90(18) . . . . ?
B3 B4 B7 B10 -103.3(2) . . . . ?
B5 B4 B7 B10 -20.2(2) . . . . ?
C1 B4 B7 B3 26.01(17) . . . . ?
B8 B4 B7 B3 127.23(17) . . . . ?
B5 B4 B7 B3 83.09(17) . . . . ?
C1 B4 B7 B8 -101.2(2) . . . . ?
B3 B4 B7 B8 -127.23(17) . . . . ?
B5 B4 B7 B8 -44.14(16) . . . . ?
C1 B4 B7 B6 -18.1(2) . . . . ?
B8 B4 B7 B6 83.12(17) . . . . ?
B3 B4 B7 B6 -44.11(15) . . . . ?
B5 B4 B7 B6 39.0(2) . . . . ?
C1 B3 B7 B10 77.8(2) . . . . ?
B6 B3 B7 B10 -23.60(19) . . . . ?
B4 B3 B7 B10 103.9(2) . . . . ?
B2 B3 B7 B10 21.6(2) . . . . ?
C1 B3 B7 B4 -26.03(17) . . . . ?
B6 B3 B7 B4 -127.46(17) . . . . ?
B2 B3 B7 B4 -82.23(17) . . . . ?
C1 B3 B7 B8 18.6(2) . . . . ?
B6 B3 B7 B8 -82.86(17) . . . . ?
B4 B3 B7 B8 44.60(16) . . . . ?
B2 B3 B7 B8 -37.6(2) . . . . ?
C1 B3 B7 B6 101.42(18) . . . . ?
B4 B3 B7 B6 127.46(17) . . . . ?
B2 B3 B7 B6 45.23(15) . . . . ?
N1 B6 B7 B10 -104.4(2) . . . . ?
B3 B6 B7 B10 153.7(2) . . . . ?
B2 B6 B7 B10 107.12(18) . . . . ?
B9 B6 B7 B10 49.57(15) . . . . ?
N1 B6 B7 B4 146.9(2) . . . . ?
B10 B6 B7 B4 -108.7(2) . . . . ?
B3 B6 B7 B4 45.05(17) . . . . ?
B2 B6 B7 B4 -1.6(2) . . . . ?
B9 B6 B7 B4 -59.12(18) . . . . ?
N1 B6 B7 B3 101.9(2) . . . . ?
B10 B6 B7 B3 -153.7(2) . . . . ?
B2 B6 B7 B3 -46.62(15) . . . . ?
B9 B6 B7 B3 -104.17(16) . . . . ?
N1 B6 B7 B8 -154.2(2) . . . . ?
B10 B6 B7 B8 -49.78(16) . . . . ?
B3 B6 B7 B8 103.96(18) . . . . ?
B2 B6 B7 B8 57.34(18) . . . . ?
B9 B6 B7 B8 -0.21(16) . . . . ?
C1 B5 B8 B10 -77.3(2) . . . . ?
B9 B5 B8 B10 23.57(18) . . . . ?
B2 B5 B8 B10 -20.3(2) . . . . ?
B4 B5 B8 B10 -103.4(2) . . . . ?
C1 B5 B8 B4 26.11(18) . . . . ?
B9 B5 B8 B4 126.99(19) . . . . ?
B2 B5 B8 B4 83.08(17) . . . . ?
C1 B5 B8 B9 -100.9(2) . . . . ?
B2 B5 B8 B9 -43.91(15) . . . . ?
B4 B5 B8 B9 -126.99(19) . . . . ?
C1 B5 B8 B7 -17.9(2) . . . . ?
B9 B5 B8 B7 82.98(18) . . . . ?
B2 B5 B8 B7 39.1(2) . . . . ?
B4 B5 B8 B7 -44.00(17) . . . . ?
C1 B4 B8 B10 77.8(2) . . . . ?
B7 B4 B8 B10 -23.87(18) . . . . ?
B3 B4 B8 B10 20.8(2) . . . . ?
B5 B4 B8 B10 104.0(2) . . . . ?
C1 B4 B8 B5 -26.23(18) . . . . ?
B7 B4 B8 B5 -127.87(19) . . . . ?
B3 B4 B8 B5 -83.18(18) . . . . ?
C1 B4 B8 B9 18.6(2) . . . . ?
B7 B4 B8 B9 -83.07(18) . . . . ?
B3 B4 B8 B9 -38.4(2) . . . . ?
B5 B4 B8 B9 44.80(17) . . . . ?
C1 B4 B8 B7 101.6(2) . . . . ?
B3 B4 B8 B7 44.69(16) . . . . ?
B5 B4 B8 B7 127.87(19) . . . . ?
B4 B7 B8 B10 153.5(2) . . . . ?
B3 B7 B8 B10 108.19(19) . . . . ?
B6 B7 B8 B10 49.81(15) . . . . ?
B10 B7 B8 B5 -108.50(19) . . . . ?
B4 B7 B8 B5 44.96(17) . . . . ?
B3 B7 B8 B5 -0.3(2) . . . . ?
B6 B7 B8 B5 -58.69(19) . . . . ?
B10 B7 B8 B4 -153.5(2) . . . . ?
B3 B7 B8 B4 -45.27(16) . . . . ?
B6 B7 B8 B4 -103.65(17) . . . . ?
B10 B7 B8 B9 -49.59(15) . . . . ?
B4 B7 B8 B9 103.87(17) . . . . ?
B3 B7 B8 B9 58.60(19) . . . . ?
B6 B7 B8 B9 0.21(17) . . . . ?
C1 B2 B9 B10 -77.3(2) . . . . ?
B6 B2 B9 B10 23.34(18) . . . . ?
B5 B2 B9 B10 -104.1(2) . . . . ?
B3 B2 B9 B10 -21.2(2) . . . . ?
C1 B2 B9 B5 26.80(16) . . . . ?
B6 B2 B9 B5 127.42(17) . . . . ?
B3 B2 B9 B5 82.87(17) . . . . ?
C1 B2 B9 B8 -17.5(2) . . . . ?
B6 B2 B9 B8 83.15(17) . . . . ?
B5 B2 B9 B8 -44.28(16) . . . . ?
B3 B2 B9 B8 38.6(2) . . . . ?
C1 B2 B9 B6 -100.62(18) . . . . ?
B5 B2 B9 B6 -127.42(17) . . . . ?
B3 B2 B9 B6 -44.56(15) . . . . ?
C1 B5 B9 B10 77.5(2) . . . . ?
B8 B5 B9 B10 -23.75(18) . . . . ?
B2 B5 B9 B10 104.10(19) . . . . ?
B4 B5 B9 B10 21.0(2) . . . . ?
C1 B5 B9 B2 -26.57(16) . . . . ?
B8 B5 B9 B2 -127.85(17) . . . . ?
B4 B5 B9 B2 -83.13(17) . . . . ?
C1 B5 B9 B8 101.28(19) . . . . ?
B2 B5 B9 B8 127.85(17) . . . . ?
B4 B5 B9 B8 44.72(16) . . . . ?
C1 B5 B9 B6 18.0(2) . . . . ?
B8 B5 B9 B6 -83.28(16) . . . . ?
B2 B5 B9 B6 44.57(14) . . . . ?
B4 B5 B9 B6 -38.6(2) . . . . ?
B5 B8 B9 B10 153.8(2) . . . . ?
B4 B8 B9 B10 108.3(2) . . . . ?
B7 B8 B9 B10 49.67(16) . . . . ?
B10 B8 B9 B2 -108.90(19) . . . . ?
B5 B8 B9 B2 44.94(16) . . . . ?
B4 B8 B9 B2 -0.6(2) . . . . ?
B7 B8 B9 B2 -59.23(19) . . . . ?
B10 B8 B9 B5 -153.8(2) . . . . ?
B4 B8 B9 B5 -45.58(17) . . . . ?
B7 B8 B9 B5 -104.17(18) . . . . ?
B10 B8 B9 B6 -49.88(15) . . . . ?
B5 B8 B9 B6 103.96(16) . . . . ?
B4 B8 B9 B6 58.38(19) . . . . ?
B7 B8 B9 B6 -0.21(17) . . . . ?
N1 B6 B9 B10 102.7(3) . . . . ?
B3 B6 B9 B10 -108.02(18) . . . . ?
B2 B6 B9 B10 -154.2(2) . . . . ?
B7 B6 B9 B10 -49.81(16) . . . . ?
N1 B6 B9 B2 -103.1(2) . . . . ?
B10 B6 B9 B2 154.2(2) . . . . ?
B3 B6 B9 B2 46.23(15) . . . . ?
B7 B6 B9 B2 104.44(17) . . . . ?
N1 B6 B9 B5 -148.3(2) . . . . ?
B10 B6 B9 B5 109.0(2) . . . . ?
B3 B6 B9 B5 1.01(19) . . . . ?
B2 B6 B9 B5 -45.22(15) . . . . ?
B7 B6 B9 B5 59.22(17) . . . . ?
N1 B6 B9 B8 152.7(2) . . . . ?
B10 B6 B9 B8 50.02(17) . . . . ?
B3 B6 B9 B8 -58.00(17) . . . . ?
B2 B6 B9 B8 -104.23(17) . . . . ?
B7 B6 B9 B8 0.21(17) . . . . ?
B2 B9 B10 B8 90.8(2) . . . . ?
B5 B9 B10 B8 24.33(18) . . . . ?
B6 B9 B10 B8 114.78(18) . . . . ?
B2 B9 B10 B7 33.9(2) . . . . ?
B5 B9 B10 B7 -32.6(2) . . . . ?
B8 B9 B10 B7 -56.95(18) . . . . ?
B6 B9 B10 B7 57.83(17) . . . . ?
B2 B9 B10 B6 -23.96(19) . . . . ?
B5 B9 B10 B6 -90.45(19) . . . . ?
B8 B9 B10 B6 -114.78(18) . . . . ?
B5 B8 B10 B9 -24.24(18) . . . . ?
B4 B8 B10 B9 -90.6(2) . . . . ?
B7 B8 B10 B9 -114.99(17) . . . . ?
B5 B8 B10 B7 90.7(2) . . . . ?
B4 B8 B10 B7 24.43(18) . . . . ?
B9 B8 B10 B7 114.99(17) . . . . ?
B5 B8 B10 B6 33.3(2) . . . . ?
B4 B8 B10 B6 -33.0(2) . . . . ?
B9 B8 B10 B6 57.53(15) . . . . ?
B7 B8 B10 B6 -57.46(16) . . . . ?
B4 B7 B10 B9 32.2(2) . . . . ?
B3 B7 B10 B9 -33.8(2) . . . . ?
B8 B7 B10 B9 56.77(17) . . . . ?
B6 B7 B10 B9 -57.95(16) . . . . ?
B4 B7 B10 B8 -24.56(19) . . . . ?
B3 B7 B10 B8 -90.6(2) . . . . ?
B6 B7 B10 B8 -114.72(18) . . . . ?
B4 B7 B10 B6 90.2(2) . . . . ?
B3 B7 B10 B6 24.12(19) . . . . ?
B8 B7 B10 B6 114.72(18) . . . . ?
N1 B6 B10 B9 -124.9(2) . . . . ?
B3 B6 B10 B9 90.07(19) . . . . ?
B2 B6 B10 B9 23.34(17) . . . . ?
B7 B6 B10 B9 114.14(19) . . . . ?
N1 B6 B10 B8 178.13(18) . . . . ?
B3 B6 B10 B8 33.1(2) . . . . ?
B2 B6 B10 B8 -33.6(2) . . . . ?
B9 B6 B10 B8 -56.96(17) . . . . ?
B7 B6 B10 B8 57.18(18) . . . . ?
N1 B6 B10 B7 120.9(2) . . . . ?
B3 B6 B10 B7 -24.07(18) . . . . ?
B2 B6 B10 B7 -90.81(19) . . . . ?
B9 B6 B10 B7 -114.14(19) . . . . ?
B10 B6 N1 C2 -10.1(3) . . . . ?
B3 B6 N1 C2 132.72(19) . . . . ?
B2 B6 N1 C2 -155.44(18) . . . . ?
B9 B6 N1 C2 -81.7(3) . . . . ?
B7 B6 N1 C2 60.8(3) . . . . ?
B10 B6 N1 C9 179.77(18) . . . . ?
B3 B6 N1 C9 -37.4(3) . . . . ?
B2 B6 N1 C9 34.5(3) . . . . ?
B9 B6 N1 C9 108.2(3) . . . . ?
B7 B6 N1 C9 -109.3(2) . . . . ?
C9 N1 C2 C3 0.2(2) . . . . ?
B6 N1 C2 C3 -171.75(17) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C2 C3 C4 C9 0.3(2) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C2 N1 C9 C8 178.42(18) . . . . ?
B6 N1 C9 C8 -10.1(3) . . . . ?
C2 N1 C9 C4 0.0(2) . . . . ?
B6 N1 C9 C4 171.51(17) . . . . ?
C7 C8 C9 N1 -178.28(18) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C5 C4 C9 N1 179.26(16) . . . . ?
C3 C4 C9 N1 -0.2(2) . . . . ?
C5 C4 C9 C8 0.7(3) . . . . ?
C3 C4 C9 C8 -178.77(16) . . . . ?
N1S C10 C11 C12 -179.43(19) . . . . ?
C10 C11 C12 C13 179.7(2) . . . . ?
N1S C14 C15 C16 171.60(17) . . . . ?
C14 C15 C16 C17 176.00(19) . . . . ?
N1S C18 C19 C20 -178.36(18) . . . . ?
C18 C19 C20 C21 -179.9(2) . . . . ?
N1S C22 C23 C24 -179.13(18) . . . . ?
C22 C23 C24 C25 -68.5(3) . . . . ?
C15 C14 N1S C10 -61.9(2) . . . . ?
C15 C14 N1S C22 177.70(17) . . . . ?
C15 C14 N1S C18 56.5(2) . . . . ?
C11 C10 N1S C14 -55.4(2) . . . . ?
C11 C10 N1S C22 63.4(2) . . . . ?
C11 C10 N1S C18 -175.72(18) . . . . ?
C23 C22 N1S C14 177.87(19) . . . . ?
C23 C22 N1S C10 57.1(2) . . . . ?
C23 C22 N1S C18 -61.4(2) . . . . ?
C19 C18 N1S C14 57.9(2) . . . . ?
C19 C18 N1S C10 178.46(18) . . . . ?
C19 C18 N1S C22 -61.2(2) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

