#Supplementary Material (ESI) for Dalton Transactions
#This journal is (C) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
'Anna Larsen'
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
'John Dymon'
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
'Ilia A Guzei' ''
'John Holbrey' ''
'Jesse Kleingardner' ''
;
J.M.Tanski
;
''
'Ryan Wibby' ''

_publ_contact_author_name        'Anna Larsen'
_publ_contact_author_email       ALARSEN@ITHACA.EDU

_publ_section_title              
;
Designing ionic liquids with boron cluster anions:
alkyl pyridinium and imidazolium ortho and closo carborane salts

;
_publ_contact_author             'Anna Larsen'
_publ_contact_author_address     
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
_publ_contact_author_fax         608-262-0381

_publ_contact_author_phone       608-263-4694

_publ_contact_letter             ?
_publ_requested_category         FA

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.

# Attachment 'Larsen05.cif'

data_al343b
_database_code_depnum_ccdc_archive 'CCDC 649241'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            '1-hexylpyridinium methylcarborane'

_chemical_melting_point          ?

_chemical_formula_moiety         'C6 N2 H11 1+,C2 B9 H12 1-'

_chemical_formula_sum            'C8 H23 B9 N2'

_chemical_formula_weight         244.57

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1768(6)

_cell_length_b                   8.3083(7)

_cell_length_c                   12.5616(11)

_cell_angle_alpha                87.7610(10)

_cell_angle_beta                 84.0010(10)

_cell_angle_gamma                82.9060(10)

_cell_volume                     738.95(11)

_cell_formula_units_Z            2

_cell_measurement_temperature    125(2)

_cell_measurement_reflns_used    3698

_cell_measurement_theta_min      2.47

_cell_measurement_theta_max      29.40

_exptl_crystal_description       Bulk

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.18

_exptl_crystal_size_mid          0.14

_exptl_crystal_size_min          0.01

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.099

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             260

_exptl_absorpt_coefficient_mu    0.055

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.9901

_exptl_absorpt_correction_T_max  0.9994

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      125(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            9085

_diffrn_reflns_av_R_equivalents  0.0315

_diffrn_reflns_av_sigmaI/netI    0.0441

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         1.63

_diffrn_reflns_theta_max         27.48

_reflns_number_total             3384

_reflns_number_gt                2327

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.

The structure exhibits a whole molecule disorder of the carborane anion;
each atom of every disordered atom pair was assigned an occupancy of 0.5.
The disorder was refined with the help of similarity restraints on 1-2 and
1-3 distances and displacement parameters (SIMU), and with rigid bond
restraints for anisotropic displacement parameters (DELU).

The bridging hydrogens were located in the difference map but were constrained
in refinement; SADI B2 H23 B3 H23, SADI B3' H39 B9' H39, SADI B2 H23 B3' H39.

EADP B2 B2'

EXTI refined to zero.

Maximum difference density peak 1.33 at 0.0289 0.8499 0.4411 [0.98 A from H5B]
This peak occurs near the cation, not near the disordered carborane anion.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+1.3127P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3384

_refine_ls_number_parameters     270

_refine_ls_number_restraints     476

_refine_ls_R_factor_all          0.1253

_refine_ls_R_factor_gt           0.0887

_refine_ls_wR_factor_ref         0.2661

_refine_ls_wR_factor_gt          0.2396

_refine_ls_goodness_of_fit_ref   1.068

_refine_ls_restrained_S_all      1.002

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

N1 N -0.0145(3) 0.7482(3) 0.09067(19) 0.0260(5) Uani 1 1 d . . .
C2 C -0.0536(4) 0.7198(3) 0.1949(2) 0.0300(6) Uani 1 1 d . . .
H2A H -0.1608 0.6744 0.2283 0.036 Uiso 1 1 calc R . .
N2 N 0.0864(4) 0.7672(3) 0.2444(2) 0.0385(7) Uani 1 1 d . . .
C4 C 0.2151(4) 0.8252(4) 0.1694(3) 0.0413(8) Uani 1 1 d . . .
H4A H 0.3282 0.8660 0.1827 0.050 Uiso 1 1 calc R . .
C3 C 0.1532(4) 0.8139(3) 0.0751(3) 0.0347(7) Uani 1 1 d . . .
H3A H 0.2139 0.8457 0.0081 0.042 Uiso 1 1 calc R . .
C1 C -0.1332(5) 0.7217(4) 0.0066(3) 0.0417(8) Uani 1 1 d . . .
H1A H -0.2443 0.6728 0.0384 0.063 Uiso 1 1 calc R . .
H1B H -0.0611 0.6487 -0.0464 0.063 Uiso 1 1 calc R . .
H1C H -0.1738 0.8257 -0.0284 0.063 Uiso 1 1 calc R . .
C5 C 0.1077(6) 0.7694(5) 0.3580(3) 0.0546(10) Uani 1 1 d . . .
H5A H 0.2284 0.7053 0.3725 0.066 Uiso 1 1 calc R . .
H5B H 0.1119 0.8825 0.3789 0.066 Uiso 1 1 calc R . .
C6 C -0.0409(7) 0.7055(6) 0.4192(4) 0.0715(13) Uani 1 1 d . . .
H6A H -0.0306 0.7200 0.4953 0.107 Uiso 1 1 calc R . .
H6B H -0.0352 0.5897 0.4054 0.107 Uiso 1 1 calc R . .
H6C H -0.1612 0.7621 0.3998 0.107 Uiso 1 1 calc R . .
B1 B 0.636(3) 0.341(3) 0.1789(15) 0.029(3) Uani 0.50 1 d PU A -1
H1 H 0.6834 0.4004 0.1008 0.035 Uiso 0.50 1 calc PR A -1
B2 B 0.743(2) 0.141(2) 0.2197(13) 0.0241(17) Uani 0.50 1 d PDU A -1
H2 H 0.8456 0.0541 0.1708 0.029 Uiso 0.50 1 calc PR A -1
H23 H 0.775(9) 0.175(3) 0.308(2) 0.029 Uiso 0.50 1 d PD B -1
B3 B 0.769(3) 0.321(3) 0.2899(16) 0.025(3) Uani 0.50 1 d PDU A -1
H3 H 0.9040 0.3731 0.2977 0.030 Uiso 0.50 1 calc PR A -1
B4 B 0.551(3) 0.465(3) 0.3067(18) 0.028(2) Uani 0.50 1 d PU A -1
H4 H 0.5538 0.5979 0.3158 0.033 Uiso 0.50 1 calc PR A -1
B5 B 0.409(3) 0.367(4) 0.222(2) 0.035(3) Uani 0.50 1 d PU A -1
H5 H 0.3092 0.4379 0.1701 0.042 Uiso 0.50 1 calc PR A -1
B6 B 0.526(4) 0.177(3) 0.193(2) 0.033(3) Uani 0.50 1 d PU A -1
H6 H 0.4968 0.1184 0.1188 0.040 Uiso 0.50 1 calc PR A -1
B7 B 0.356(3) 0.184(3) 0.304(2) 0.037(3) Uani 0.50 1 d PU A -1
H7 H 0.2188 0.1322 0.3072 0.045 Uiso 0.50 1 calc PR A -1
B8 B 0.3834(10) 0.3608(9) 0.3667(7) 0.0389(15) Uani 0.50 1 d PU A -1
H8 H 0.2602 0.4321 0.4125 0.047 Uiso 0.50 1 calc PR A -1
B9 B 0.569(3) 0.342(2) 0.4042(18) 0.028(2) Uani 0.50 1 d PU A -1
H9 H 0.6229 0.3517 0.4840 0.033 Uiso 0.50 1 calc PR A -1
C7 C 0.564(3) 0.061(2) 0.3028(17) 0.040(3) Uani 0.50 1 d PU A -1
H7A H 0.6136 -0.0660 0.3288 0.048 Uiso 0.50 1 calc PR A -1
C8 C 0.466(2) 0.184(3) 0.4021(18) 0.031(2) Uani 0.50 1 d PU A -1
H8A H 0.4662 0.1099 0.4787 0.037 Uiso 0.50 1 calc PR A -1
B1' B 0.655(3) 0.350(3) 0.1946(13) 0.020(2) Uani 0.50 1 d PU C -2
H1' H 0.7250 0.4107 0.1227 0.024 Uiso 0.50 1 calc PR C -2
B2' B 0.554(3) 0.454(3) 0.2917(17) 0.0241(17) Uani 0.50 1 d PU C -2
H2' H 0.4929 0.5831 0.3054 0.029 Uiso 0.50 1 calc PR C -2
B3' B 0.389(3) 0.370(3) 0.2228(16) 0.0186(19) Uani 0.50 1 d PDU C -2
H3' H 0.2608 0.4504 0.2014 0.022 Uiso 0.50 1 calc PR C -2
B4' B 0.508(3) 0.169(2) 0.1832(15) 0.0154(18) Uani 0.50 1 d PU C -2
H4' H 0.4776 0.1127 0.1084 0.019 Uiso 0.50 1 calc PR C -2
B5' B 0.754(2) 0.1580(18) 0.2373(10) 0.0165(17) Uani 0.50 1 d PU C -2
H5' H 0.8828 0.0941 0.1921 0.020 Uiso 0.50 1 calc PR C -2
B6' B 0.768(3) 0.334(2) 0.3124(15) 0.021(2) Uani 0.50 1 d PU C -2
H6' H 0.9003 0.3868 0.3239 0.025 Uiso 0.50 1 calc PR C -2
B7' B 0.7122(7) 0.1503(6) 0.3761(4) 0.0145(9) Uani 0.50 1 d PU C -2
H7' H 0.8088 0.0763 0.4288 0.017 Uiso 0.50 1 calc PR C -2
B8' B 0.567(2) 0.048(2) 0.3025(13) 0.0162(17) Uani 0.50 1 d PU C -2
H8' H 0.5691 -0.0868 0.3033 0.019 Uiso 0.50 1 calc PR C -2
B9' B 0.342(2) 0.189(3) 0.3001(17) 0.0188(19) Uani 0.50 1 d PDU C -2
H9' H 0.1877 0.1851 0.3238 0.023 Uiso 0.50 1 calc PR C -2
H39 H 0.2965 0.3334 0.3042 0.023 Uiso 0.50 1 d PRD C -2
C7' C 0.6057(18) 0.325(2) 0.3964(13) 0.022(2) Uani 0.50 1 d PU C -2
H7'1 H 0.5614 0.3974 0.4699 0.027 Uiso 0.50 1 calc PR C -2
C8' C 0.501(2) 0.177(2) 0.4006(15) 0.0227(19) Uani 0.50 1 d PU C -2
H8'1 H 0.4094 0.1726 0.4781 0.027 Uiso 0.50 1 calc PR C -2

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

N1 0.0281(12) 0.0206(11) 0.0305(12) -0.0021(9) -0.0036(9) -0.0066(9)
C2 0.0309(15) 0.0238(14) 0.0336(16) -0.0006(11) -0.0013(12) 0.0015(11)
N2 0.0425(15) 0.0331(14) 0.0392(15) -0.0167(11) -0.0169(12) 0.0133(11)
C4 0.0263(15) 0.0347(17) 0.064(2) -0.0202(15) -0.0050(15) -0.0019(12)
C3 0.0281(15) 0.0237(14) 0.0528(19) -0.0096(13) 0.0020(13) -0.0075(11)
C1 0.0460(19) 0.0455(19) 0.0390(18) 0.0028(14) -0.0165(15) -0.0181(15)
C5 0.054(2) 0.067(3) 0.043(2) -0.0127(18) -0.0107(17) 0.000(2)
C6 0.079(3) 0.071(3) 0.070(3) 0.010(2) -0.030(3) -0.016(3)
B1 0.030(6) 0.022(5) 0.035(5) 0.000(4) -0.006(4) 0.002(4)
B2 0.026(3) 0.011(3) 0.037(5) -0.006(3) -0.006(3) -0.0070(19)
B3 0.019(3) 0.017(4) 0.040(8) -0.013(4) -0.003(4) -0.002(3)
B4 0.023(4) 0.017(4) 0.043(6) -0.011(3) -0.008(4) 0.004(3)
B5 0.026(5) 0.032(5) 0.050(5) -0.001(4) -0.014(4) -0.002(4)
B6 0.033(5) 0.035(5) 0.035(5) -0.015(4) -0.010(4) -0.008(4)
B7 0.033(5) 0.031(6) 0.050(7) -0.005(5) -0.002(4) -0.010(5)
B8 0.033(3) 0.030(3) 0.052(4) -0.012(3) 0.002(3) 0.001(3)
B9 0.027(5) 0.015(4) 0.038(4) -0.012(3) 0.002(4) 0.009(4)
C7 0.050(6) 0.015(4) 0.053(6) -0.004(3) 0.010(5) -0.007(3)
C8 0.025(5) 0.026(4) 0.039(4) -0.009(3) 0.007(4) 0.001(4)
B1' 0.018(4) 0.018(4) 0.025(4) 0.001(3) -0.003(3) -0.011(3)
B2' 0.026(3) 0.011(3) 0.037(5) -0.006(3) -0.006(3) -0.0070(19)
B3' 0.017(4) 0.014(4) 0.026(4) -0.006(3) -0.002(3) 0.000(3)
B4' 0.016(4) 0.012(3) 0.020(4) -0.004(3) -0.008(3) -0.003(3)
B5' 0.015(3) 0.017(4) 0.019(4) -0.009(3) -0.002(3) -0.005(2)
B6' 0.027(3) 0.012(4) 0.027(6) -0.011(3) -0.010(4) -0.003(3)
B7' 0.017(2) 0.010(2) 0.016(2) -0.0055(17) -0.0058(18) 0.0028(17)
B8' 0.013(4) 0.015(4) 0.021(4) -0.002(3) -0.004(3) -0.001(3)
B9' 0.010(3) 0.012(4) 0.033(5) -0.004(4) 0.000(3) 0.002(3)
C7' 0.026(5) 0.014(4) 0.026(3) -0.011(3) -0.011(4) 0.010(3)
C8' 0.026(4) 0.020(4) 0.020(3) 0.000(3) 0.002(3) 0.003(4)

_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 1.328(4) . ?
N1 C3 1.375(4) . ?
N1 C1 1.463(4) . ?
C2 N2 1.341(4) . ?
C2 H2A 0.9500 . ?
N2 C4 1.366(5) . ?
N2 C5 1.452(5) . ?
C4 C3 1.318(5) . ?
C4 H4A 0.9500 . ?
C3 H3A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 B6 1.65(4) . ?
B1 B5 1.66(4) . ?
B1 B3 1.764(18) . ?
B1 B2 1.82(3) . ?
B1 B4 1.94(3) . ?
B1 H1 1.1200 . ?
B2 H23 1.211(18) . ?
B2 B6 1.62(3) . ?
B2 C7 1.75(3) . ?
B2 B3 1.805(16) . ?
B2 H2 1.1200 . ?
B2 H23 1.211(18) . ?
B3 H23 1.219(18) . ?
B3 B4 1.85(3) . ?
B3 B9 1.92(3) . ?
B3 H23 1.219(18) . ?
B3 H3 1.1200 . ?
B4 B9 1.57(4) . ?
B4 B8 1.67(3) . ?
B4 B5 1.83(3) . ?
B4 H4 1.1200 . ?
B5 B6 1.72(4) . ?
B5 B8 1.80(3) . ?
B5 B7 1.85(3) . ?
B5 H5 1.1200 . ?
B5 H39 1.2805 . ?
B6 C7 1.68(3) . ?
B6 B7 1.75(4) . ?
B6 H6 1.1200 . ?
B7 C8 1.53(4) . ?
B7 C7 1.70(3) . ?
B7 B8 1.74(3) . ?
B7 H7 1.1200 . ?
B7 H39 1.2655 . ?
B8 B9 1.45(2) . ?
B8 C8 1.58(2) . ?
B8 H8 1.1200 . ?
B8 H39 1.0988 . ?
B9 C8 1.59(3) . ?
B9 H9 1.1200 . ?
C7 C8 1.68(3) . ?
C7 H7A 1.1200 . ?
C8 H8A 1.1200 . ?
B1' B2' 1.58(3) . ?
B1' B6' 1.753(15) . ?
B1' B5' 1.76(3) . ?
B1' B3' 1.89(3) . ?
B1' B4' 1.96(3) . ?
B1' H1' 1.1200 . ?
B2' C7' 1.71(3) . ?
B2' B6' 1.76(4) . ?
B2' B3' 1.76(3) . ?
B2' H2' 1.1200 . ?
B3' B9' 1.81(2) . ?
B3' B4' 1.84(3) . ?
B3' H3' 1.1200 . ?
B3' H39 1.2095 . ?
B4' B9' 1.79(3) . ?
B4' B8' 1.83(3) . ?
B4' B5' 1.94(2) . ?
B4' H4' 1.1200 . ?
B5' B7' 1.738(14) . ?
B5' B6' 1.792(15) . ?
B5' B8' 1.82(2) . ?
B5' H23 0.94(3) . ?
B5' H5' 1.1200 . ?
B6' C7' 1.49(3) . ?
B6' B7' 1.77(2) . ?
B6' H23 1.32(4) . ?
B6' H6' 1.1200 . ?
B7' C8' 1.504(16) . ?
B7' C7' 1.569(14) . ?
B7' B8' 1.774(16) . ?
B7' H23 0.95(5) . ?
B7' H7' 1.1200 . ?
B8' C8' 1.66(3) . ?
B8' B9' 1.87(3) . ?
B8' H8' 1.1200 . ?
B9' C8' 1.78(3) . ?
B9' H9' 1.1200 . ?
B9' H39 1.2069 . ?
C7' C8' 1.51(3) . ?
C7' H7'1 1.1200 . ?
C8' H8'1 1.1200 . ?

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 C3 108.4(3) . . ?
C2 N1 C1 126.1(3) . . ?
C3 N1 C1 125.4(3) . . ?
N1 C2 N2 107.3(3) . . ?
N1 C2 H2A 126.3 . . ?
N2 C2 H2A 126.3 . . ?
C2 N2 C4 109.0(3) . . ?
C2 N2 C5 129.5(3) . . ?
C4 N2 C5 121.5(3) . . ?
C3 C4 N2 107.2(3) . . ?
C3 C4 H4A 126.4 . . ?
N2 C4 H4A 126.4 . . ?
C4 C3 N1 108.1(3) . . ?
C4 C3 H3A 125.9 . . ?
N1 C3 H3A 125.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C5 N2 111.3(4) . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N2 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B6 B1 B5 62.8(17) . . ?
B6 B1 B3 101.9(15) . . ?
B5 B1 B3 109.1(16) . . ?
B6 B1 B2 55.3(13) . . ?
B5 B1 B2 110.2(16) . . ?
B3 B1 B2 60.4(9) . . ?
B6 B1 B4 105.3(17) . . ?
B5 B1 B4 60.4(14) . . ?
B3 B1 B4 59.5(12) . . ?
B2 B1 B4 108.3(12) . . ?
B6 B1 H1 125.7 . . ?
B5 B1 H1 118.6 . . ?
B3 B1 H1 123.4 . . ?
B2 B1 H1 121.7 . . ?
B4 B1 H1 122.2 . . ?
H23 B2 B6 117(3) . . ?
H23 B2 C7 77(3) . . ?
B6 B2 C7 59.6(14) . . ?
H23 B2 B3 42.2(11) . . ?
B6 B2 B3 101.6(15) . . ?
C7 B2 B3 101.6(12) . . ?
H23 B2 B1 97.6(18) . . ?
B6 B2 B1 57.1(14) . . ?
C7 B2 B1 104.4(12) . . ?
B3 B2 B1 58.3(8) . . ?
H23 B2 H2 120.0 . . ?
B6 B2 H2 120.5 . . ?
C7 B2 H2 117.5 . . ?
B3 B2 H2 132.5 . . ?
B1 B2 H2 127.7 . . ?
H23 B2 H23 0.0(10) . . ?
B6 B2 H23 117(3) . . ?
C7 B2 H23 77(3) . . ?
B3 B2 H23 42.2(11) . . ?
B1 B2 H23 97.6(18) . . ?
H2 B2 H23 120.0 . . ?
H23 B3 B1 100.2(18) . . ?
H23 B3 B2 41.9(11) . . ?
B1 B3 B2 61.3(11) . . ?
H23 B3 B4 124(3) . . ?
B1 B3 B4 65.0(13) . . ?
B2 B3 B4 113.4(12) . . ?
H23 B3 B9 85(3) . . ?
B1 B3 B9 99.9(13) . . ?
B2 B3 B9 106.3(14) . . ?
B4 B3 B9 49.2(11) . . ?
H23 B3 H23 0(3) . . ?
B1 B3 H23 100.2(18) . . ?
B2 B3 H23 41.9(11) . . ?
B4 B3 H23 124(3) . . ?
B9 B3 H23 85(3) . . ?
H23 B3 H3 115.1 . . ?
B1 B3 H3 127.2 . . ?
B2 B3 H3 127.1 . . ?
B4 B3 H3 115.9 . . ?
B9 B3 H3 119.9 . . ?
H23 B3 H3 115.1 . . ?
B9 B4 B8 53.1(12) . . ?
B9 B4 B5 102.5(17) . . ?
B8 B4 B5 61.9(11) . . ?
B9 B4 B3 67.9(14) . . ?
B8 B4 B3 106.7(15) . . ?
B5 B4 B3 98.7(13) . . ?
B9 B4 B1 106.4(14) . . ?
B8 B4 B1 102.4(12) . . ?
B5 B4 B1 52.0(11) . . ?
B3 B4 B1 55.5(9) . . ?
B9 B4 H4 121.6 . . ?
B8 B4 H4 123.8 . . ?
B5 B4 H4 127.5 . . ?
B3 B4 H4 122.3 . . ?
B1 B4 H4 126.7 . . ?
B1 B5 B6 58.5(15) . . ?
B1 B5 B8 109.0(16) . . ?
B6 B5 B8 102.2(16) . . ?
B1 B5 B4 67.6(14) . . ?
B6 B5 B4 107.5(15) . . ?
B8 B5 B4 54.7(12) . . ?
B1 B5 B7 107.5(18) . . ?
B6 B5 B7 58.3(16) . . ?
B8 B5 B7 56.7(11) . . ?
B4 B5 B7 102.4(18) . . ?
B1 B5 H5 118.0 . . ?
B6 B5 H5 124.4 . . ?
B8 B5 H5 125.7 . . ?
B4 B5 H5 122.0 . . ?
B7 B5 H5 124.9 . . ?
B1 B5 H39 140.3 . . ?
B6 B5 H39 101.2 . . ?
B8 B5 H39 37.1 . . ?
B4 B5 H39 90.8 . . ?
B7 B5 H39 42.9 . . ?
H5 B5 H39 101.7 . . ?
B2 B6 B1 67.6(14) . . ?
B2 B6 C7 64.0(13) . . ?
B1 B6 C7 115.7(14) . . ?
B2 B6 B5 117.2(16) . . ?
B1 B6 B5 58.7(16) . . ?
C7 B6 B5 113.0(19) . . ?
B2 B6 B7 115.6(17) . . ?
B1 B6 B7 113(2) . . ?
C7 B6 B7 59.4(15) . . ?
B5 B6 B7 64.6(15) . . ?
B2 B6 H6 113.7 . . ?
B1 B6 H6 117.8 . . ?
C7 B6 H6 119.1 . . ?
B5 B6 H6 118.4 . . ?
B7 B6 H6 118.9 . . ?
C8 B7 C7 62.5(13) . . ?
C8 B7 B8 57.5(14) . . ?
C7 B7 B8 107.5(17) . . ?
C8 B7 B6 105.8(17) . . ?
C7 B7 B6 58.3(13) . . ?
B8 B7 B6 103.9(16) . . ?
C8 B7 B5 106(2) . . ?
C7 B7 B5 105.9(15) . . ?
B8 B7 B5 60.1(14) . . ?
B6 B7 B5 57.1(13) . . ?
C8 B7 H7 122.2 . . ?
C7 B7 H7 121.3 . . ?
B8 B7 H7 123.3 . . ?
B6 B7 H7 124.9 . . ?
B5 B7 H7 123.2 . . ?
C8 B7 H39 96.2 . . ?
C7 B7 H39 139.1 . . ?
B8 B7 H39 39.1 . . ?
B6 B7 H39 100.7 . . ?
B5 B7 H39 43.6 . . ?
H7 B7 H39 99.6 . . ?
B9 B8 C8 63.0(11) . . ?
B9 B8 B4 60.0(14) . . ?
C8 B8 B4 111.8(11) . . ?
B9 B8 B7 107.9(12) . . ?
C8 B8 B7 54.6(13) . . ?
B4 B8 B7 114.8(11) . . ?
B9 B8 B5 109.0(12) . . ?
C8 B8 B5 106.2(13) . . ?
B4 B8 B5 63.4(11) . . ?
B7 B8 B5 63.2(12) . . ?
B9 B8 H8 121.3 . . ?
C8 B8 H8 123.0 . . ?
B4 B8 H8 117.1 . . ?
B7 B8 H8 120.8 . . ?
B5 B8 H8 120.6 . . ?
B9 B8 H39 146.7 . . ?
C8 B8 H39 100.7 . . ?
B4 B8 H39 106.7 . . ?
B7 B8 H39 46.6 . . ?
B5 B8 H39 44.7 . . ?
H8 B8 H39 92.0 . . ?
B8 B9 B4 66.9(13) . . ?
B8 B9 C8 62.6(12) . . ?
B4 B9 C8 117.0(18) . . ?
B8 B9 B3 113.0(15) . . ?
B4 B9 B3 62.9(13) . . ?
C8 B9 B3 106.0(12) . . ?
B8 B9 H9 134.3 . . ?
B4 B9 H9 131.8 . . ?
C8 B9 H9 110.5 . . ?
B3 B9 H9 112.2 . . ?
B6 C7 C8 102.4(16) . . ?
B6 C7 B7 62.4(15) . . ?
C8 C7 B7 53.9(15) . . ?
B6 C7 B2 56.3(14) . . ?
C8 C7 B2 113.9(13) . . ?
B7 C7 B2 111.5(16) . . ?
B6 C7 H7A 142.0 . . ?
C8 C7 H7A 115.1 . . ?
B7 C7 H7A 137.4 . . ?
B2 C7 H7A 110.0 . . ?
B7 C8 B8 67.8(14) . . ?
B7 C8 B9 111.8(19) . . ?
B8 C8 B9 54.4(11) . . ?
B7 C8 C7 63.6(15) . . ?
B8 C8 C7 116.0(16) . . ?
B9 C8 C7 111.7(13) . . ?
B7 C8 H8A 133.4 . . ?
B8 C8 H8A 136.2 . . ?
B9 C8 H8A 113.5 . . ?
C7 C8 H8A 107.6 . . ?
B2' B1' B6' 63.5(14) . . ?
B2' B1' B5' 111.7(13) . . ?
B6' B1' B5' 61.4(8) . . ?
B2' B1' B3' 60.3(12) . . ?
B6' B1' B3' 112.2(13) . . ?
B5' B1' B3' 109.9(12) . . ?
B2' B1' B4' 106.7(14) . . ?
B6' B1' B4' 111.5(12) . . ?
B5' B1' B4' 62.9(10) . . ?
B3' B1' B4' 57.0(11) . . ?
B2' B1' H1' 120.6 . . ?
B6' B1' H1' 117.9 . . ?
B5' B1' H1' 119.0 . . ?
B3' B1' H1' 121.6 . . ?
B4' B1' H1' 122.3 . . ?
B1' B2' C7' 100.4(15) . . ?
B1' B2' B6' 63.1(12) . . ?
C7' B2' B6' 51.0(12) . . ?
B1' B2' B3' 68.6(12) . . ?
C7' B2' B3' 107.3(14) . . ?
B6' B2' B3' 118.4(14) . . ?
B1' B2' H2' 137.1 . . ?
C7' B2' H2' 121.1 . . ?
B6' B2' H2' 136.0 . . ?
B3' B2' H2' 105.4 . . ?
B2' B3' B9' 104.5(14) . . ?
B2' B3' B4' 104.5(12) . . ?
B9' B3' B4' 58.9(11) . . ?
B2' B3' B1' 51.1(11) . . ?
B9' B3' B1' 104.8(13) . . ?
B4' B3' B1' 63.4(11) . . ?
B2' B3' H3' 118.3 . . ?
B9' B3' H3' 115.1 . . ?
B4' B3' H3' 136.0 . . ?
B1' B3' H3' 139.9 . . ?
B2' B3' H39 93.5 . . ?
B9' B3' H39 41.6 . . ?
B4' B3' H39 100.5 . . ?
B1' B3' H39 128.1 . . ?
H3' B3' H39 87.3 . . ?
B9' B4' B8' 62.3(11) . . ?
B9' B4' B3' 59.7(10) . . ?
B8' B4' B3' 109.6(13) . . ?
B9' B4' B5' 104.7(11) . . ?
B8' B4' B5' 57.6(8) . . ?
B3' B4' B5' 104.2(11) . . ?
B9' B4' B1' 102.6(13) . . ?
B8' B4' B1' 100.5(10) . . ?
B3' B4' B1' 59.6(12) . . ?
B5' B4' B1' 53.5(9) . . ?
B9' B4' H4' 122.6 . . ?
B8' B4' H4' 122.2 . . ?
B3' B4' H4' 120.9 . . ?
B5' B4' H4' 125.9 . . ?
B1' B4' H4' 127.6 . . ?
B7' B5' B1' 106.8(8) . . ?
B7' B5' B6' 60.1(8) . . ?
B1' B5' B6' 59.2(7) . . ?
B7' B5' B8' 59.7(7) . . ?
B1' B5' B8' 109.0(10) . . ?
B6' B5' B8' 108.9(11) . . ?
B7' B5' B4' 106.3(10) . . ?
B1' B5' B4' 63.6(10) . . ?
B6' B5' B4' 110.4(12) . . ?
B8' B5' B4' 58.0(9) . . ?
B7' B5' H23 23(3) . . ?
B1' B5' H23 103(2) . . ?
B6' B5' H23 46(2) . . ?
B8' B5' H23 83(3) . . ?
B4' B5' H23 126(4) . . ?
B7' B5' H5' 123.2 . . ?
B1' B5' H5' 120.8 . . ?
B6' B5' H5' 120.8 . . ?
B8' B5' H5' 121.9 . . ?
B4' B5' H5' 120.9 . . ?
H23 B5' H5' 110.9 . . ?
C7' B6' B1' 101.9(13) . . ?
C7' B6' B2' 62.8(12) . . ?
B1' B6' B2' 53.4(12) . . ?
C7' B6' B7' 56.8(11) . . ?
B1' B6' B7' 105.6(10) . . ?
B2' B6' B7' 107.8(14) . . ?
C7' B6' B5' 100.9(13) . . ?
B1' B6' B5' 59.4(10) . . ?
B2' B6' B5' 102.1(11) . . ?
B7' B6' B5' 58.5(7) . . ?
C7' B6' H23 86(3) . . ?
B1' B6' H23 88.5(16) . . ?
B2' B6' H23 119(3) . . ?
B7' B6' H23 32(2) . . ?
B5' B6' H23 30.6(14) . . ?
C7' B6' H6' 124.9 . . ?
B1' B6' H6' 125.4 . . ?
B2' B6' H6' 123.1 . . ?
B7' B6' H6' 122.1 . . ?
B5' B6' H6' 125.5 . . ?
H23 B6' H6' 118.1 . . ?
C8' B7' C7' 58.7(10) . . ?
C8' B7' B5' 105.6(9) . . ?
C7' B7' B5' 100.2(9) . . ?
C8' B7' B6' 103.6(11) . . ?
C7' B7' B6' 52.7(11) . . ?
B5' B7' B6' 61.5(6) . . ?
C8' B7' B8' 60.0(10) . . ?
C7' B7' B8' 106.4(8) . . ?
B5' B7' B8' 62.5(8) . . ?
B6' B7' B8' 112.3(8) . . ?
C8' B7' H23 123(3) . . ?
C7' B7' H23 96(2) . . ?
B5' B7' H23 23(2) . . ?
B6' B7' H23 47.0(18) . . ?
B8' B7' H23 85(2) . . ?
C8' B7' H7' 123.7 . . ?
C7' B7' H7' 127.6 . . ?
B5' B7' H7' 123.2 . . ?
B6' B7' H7' 122.5 . . ?
B8' B7' H7' 118.5 . . ?
H23 B7' H7' 112.0 . . ?
C8' B8' B7' 51.8(7) . . ?
C8' B8' B5' 95.9(11) . . ?
B7' B8' B5' 57.8(6) . . ?
C8' B8' B4' 103.0(12) . . ?
B7' B8' B4' 109.9(11) . . ?
B5' B8' B4' 64.4(10) . . ?
C8' B8' B9' 60.3(12) . . ?
B7' B8' B9' 105.0(12) . . ?
B5' B8' B9' 106.5(12) . . ?
B4' B8' B9' 57.9(10) . . ?
C8' B8' H8' 129.7 . . ?
B7' B8' H8' 123.8 . . ?
B5' B8' H8' 124.4 . . ?
B4' B8' H8' 120.1 . . ?
B9' B8' H8' 122.1 . . ?
C8' B9' B4' 99.6(11) . . ?
C8' B9' B3' 103.8(15) . . ?
B4' B9' B3' 61.4(9) . . ?
C8' B9' B8' 53.9(9) . . ?
B4' B9' B8' 59.9(9) . . ?
B3' B9' B8' 109.1(11) . . ?
C8' B9' H9' 119.8 . . ?
B4' B9' H9' 139.6 . . ?
B3' B9' H9' 112.5 . . ?
B8' B9' H9' 137.8 . . ?
C8' B9' H39 96.0 . . ?
B4' B9' H39 103.1 . . ?
B3' B9' H39 41.7 . . ?
B8' B9' H39 136.3 . . ?
H9' B9' H39 82.6 . . ?
B6' C7' C8' 118.3(13) . . ?
B6' C7' B7' 70.5(10) . . ?
C8' C7' B7' 58.5(9) . . ?
B6' C7' B2' 66.3(13) . . ?
C8' C7' B2' 112.5(13) . . ?
B7' C7' B2' 120.7(10) . . ?
B6' C7' H7'1 130.5 . . ?
C8' C7' H7'1 110.0 . . ?
B7' C7' H7'1 133.8 . . ?
B2' C7' H7'1 105.2 . . ?
B7' C8' C7' 62.8(8) . . ?
B7' C8' B8' 68.1(9) . . ?
C7' C8' B8' 115.6(12) . . ?
B7' C8' B9' 123.2(13) . . ?
C7' C8' B9' 111.6(14) . . ?
B8' C8' B9' 65.9(11) . . ?
B7' C8' H8'1 131.3 . . ?
C7' C8' H8'1 109.7 . . ?
B8' C8' H8'1 133.9 . . ?
B9' C8' H8'1 104.7 . . ?

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

C3 N1 C2 N2 0.2(3) . . . . ?
C1 N1 C2 N2 -177.1(3) . . . . ?
N1 C2 N2 C4 -0.3(3) . . . . ?
N1 C2 N2 C5 176.8(3) . . . . ?
C2 N2 C4 C3 0.3(3) . . . . ?
C5 N2 C4 C3 -177.1(3) . . . . ?
N2 C4 C3 N1 -0.2(3) . . . . ?
C2 N1 C3 C4 0.0(3) . . . . ?
C1 N1 C3 C4 177.3(3) . . . . ?
C2 N2 C5 C6 2.7(5) . . . . ?
C4 N2 C5 C6 179.5(3) . . . . ?
B6 B1 B2 H23 -117(3) . . . . ?
B5 B1 B2 H23 -85(3) . . . . ?
B3 B1 B2 H23 16(3) . . . . ?
B4 B1 B2 H23 -21(3) . . . . ?
B5 B1 B2 B6 31.9(18) . . . . ?
B3 B1 B2 B6 132.9(17) . . . . ?
B4 B1 B2 B6 96.3(18) . . . . ?
B6 B1 B2 C7 -38.1(15) . . . . ?
B5 B1 B2 C7 -6.2(17) . . . . ?
B3 B1 B2 C7 94.9(13) . . . . ?
B4 B1 B2 C7 58.2(14) . . . . ?
B6 B1 B2 B3 -132.9(17) . . . . ?
B5 B1 B2 B3 -101.0(17) . . . . ?
B4 B1 B2 B3 -36.6(12) . . . . ?
B6 B1 B3 H23 22(3) . . . . ?
B5 B1 B3 H23 87(4) . . . . ?
B2 B1 B3 H23 -16(3) . . . . ?
B4 B1 B3 H23 123(3) . . . . ?
B6 B1 B3 B2 37.9(16) . . . . ?
B5 B1 B3 B2 103.0(18) . . . . ?
B4 B1 B3 B2 138.9(14) . . . . ?
B6 B1 B3 B4 -101.0(18) . . . . ?
B5 B1 B3 B4 -35.9(18) . . . . ?
B2 B1 B3 B4 -138.9(14) . . . . ?
B6 B1 B3 B9 -65.3(18) . . . . ?
B5 B1 B3 B9 0(2) . . . . ?
B2 B1 B3 B9 -103.2(14) . . . . ?
B4 B1 B3 B9 35.7(12) . . . . ?
B6 B2 B3 H23 117(5) . . . . ?
C7 B2 B3 H23 56(5) . . . . ?
B1 B2 B3 H23 156(5) . . . . ?
H23 B2 B3 B1 -156(5) . . . . ?
B6 B2 B3 B1 -38.9(15) . . . . ?
C7 B2 B3 B1 -99.9(14) . . . . ?
H23 B2 B3 B4 -115(5) . . . . ?
B6 B2 B3 B4 1.6(19) . . . . ?
C7 B2 B3 B4 -59.4(17) . . . . ?
B1 B2 B3 B4 40.5(14) . . . . ?
H23 B2 B3 B9 -63(5) . . . . ?
B6 B2 B3 B9 53.6(18) . . . . ?
C7 B2 B3 B9 -7.4(17) . . . . ?
B1 B2 B3 B9 92.5(14) . . . . ?
H23 B3 B4 B9 45(2) . . . . ?
B1 B3 B4 B9 130.6(15) . . . . ?
B2 B3 B4 B9 91.7(17) . . . . ?
H23 B3 B4 B8 8(2) . . . . ?
B1 B3 B4 B8 93.7(14) . . . . ?
B2 B3 B4 B8 54.8(17) . . . . ?
B9 B3 B4 B8 -36.9(13) . . . . ?
H23 B3 B4 B5 -55(2) . . . . ?
B1 B3 B4 B5 30.6(14) . . . . ?
B2 B3 B4 B5 -8.3(19) . . . . ?
B9 B3 B4 B5 -100.1(17) . . . . ?
H23 B3 B4 B1 -85.6(19) . . . . ?
B2 B3 B4 B1 -38.9(13) . . . . ?
B9 B3 B4 B1 -130.6(15) . . . . ?
B6 B1 B4 B9 48(2) . . . . ?
B5 B1 B4 B9 93.2(19) . . . . ?
B3 B1 B4 B9 -47.1(16) . . . . ?
B2 B1 B4 B9 -10.1(19) . . . . ?
B6 B1 B4 B8 -7(2) . . . . ?
B5 B1 B4 B8 38.5(15) . . . . ?
B3 B1 B4 B8 -101.9(16) . . . . ?
B2 B1 B4 B8 -64.9(16) . . . . ?
B6 B1 B4 B5 -45.4(18) . . . . ?
B3 B1 B4 B5 -140.4(18) . . . . ?
B2 B1 B4 B5 -103.3(17) . . . . ?
B6 B1 B4 B3 94.9(17) . . . . ?
B5 B1 B4 B3 140.4(18) . . . . ?
B2 B1 B4 B3 37.0(12) . . . . ?
B3 B1 B5 B6 -93.8(17) . . . . ?
B2 B1 B5 B6 -29.2(14) . . . . ?
B4 B1 B5 B6 -129.4(17) . . . . ?
B6 B1 B5 B8 92.9(18) . . . . ?
B3 B1 B5 B8 -1(2) . . . . ?
B2 B1 B5 B8 63.7(19) . . . . ?
B4 B1 B5 B8 -36.5(14) . . . . ?
B6 B1 B5 B4 129.4(17) . . . . ?
B3 B1 B5 B4 35.6(17) . . . . ?
B2 B1 B5 B4 100.2(14) . . . . ?
B6 B1 B5 B7 32.9(17) . . . . ?
B3 B1 B5 B7 -61(2) . . . . ?
B2 B1 B5 B7 4(2) . . . . ?
B4 B1 B5 B7 -96.5(19) . . . . ?
B9 B4 B5 B1 -101.2(16) . . . . ?
B8 B4 B5 B1 -136.5(16) . . . . ?
B3 B4 B5 B1 -32.1(15) . . . . ?
B9 B4 B5 B6 -57.5(19) . . . . ?
B8 B4 B5 B6 -92.7(17) . . . . ?
B3 B4 B5 B6 12(2) . . . . ?
B1 B4 B5 B6 43.7(17) . . . . ?
B9 B4 B5 B8 35.3(10) . . . . ?
B3 B4 B5 B8 104.4(15) . . . . ?
B1 B4 B5 B8 136.5(16) . . . . ?
B9 B4 B5 B7 2.8(16) . . . . ?
B8 B4 B5 B7 -32.4(11) . . . . ?
B3 B4 B5 B7 71.9(16) . . . . ?
B1 B4 B5 B7 104.1(17) . . . . ?
H23 B2 B6 B1 82(2) . . . . ?
C7 B2 B6 B1 136.2(15) . . . . ?
B3 B2 B6 B1 39.5(13) . . . . ?
H23 B2 B6 C7 -55(2) . . . . ?
B3 B2 B6 C7 -96.7(14) . . . . ?
B1 B2 B6 C7 -136.2(15) . . . . ?
H23 B2 B6 B5 49(3) . . . . ?
C7 B2 B6 B5 104(2) . . . . ?
B3 B2 B6 B5 7(2) . . . . ?
B1 B2 B6 B5 -32.4(17) . . . . ?
H23 B2 B6 B7 -24(3) . . . . ?
C7 B2 B6 B7 30.5(17) . . . . ?
B3 B2 B6 B7 -66(2) . . . . ?
B1 B2 B6 B7 -106(2) . . . . ?
B5 B1 B6 B2 -146.1(17) . . . . ?
B3 B1 B6 B2 -40.6(14) . . . . ?
B4 B1 B6 B2 -101.9(15) . . . . ?
B5 B1 B6 C7 -102(2) . . . . ?
B3 B1 B6 C7 3(2) . . . . ?
B2 B1 B6 C7 43.7(16) . . . . ?
B4 B1 B6 C7 -58(2) . . . . ?
B3 B1 B6 B5 105.5(17) . . . . ?
B2 B1 B6 B5 146.1(17) . . . . ?
B4 B1 B6 B5 44.2(15) . . . . ?
B5 B1 B6 B7 -36.7(18) . . . . ?
B3 B1 B6 B7 69(2) . . . . ?
B2 B1 B6 B7 109.4(18) . . . . ?
B4 B1 B6 B7 8(2) . . . . ?
B1 B5 B6 B2 35.5(19) . . . . ?
B8 B5 B6 B2 -70(2) . . . . ?
B4 B5 B6 B2 -13(3) . . . . ?
B7 B5 B6 B2 -107(2) . . . . ?
B8 B5 B6 B1 -105.0(17) . . . . ?
B4 B5 B6 B1 -48.5(16) . . . . ?
B7 B5 B6 B1 -142.5(18) . . . . ?
B1 B5 B6 C7 107.0(17) . . . . ?
B8 B5 B6 C7 2.0(19) . . . . ?
B4 B5 B6 C7 59(2) . . . . ?
B7 B5 B6 C7 -35.5(17) . . . . ?
B1 B5 B6 B7 142.5(18) . . . . ?
B8 B5 B6 B7 37.5(14) . . . . ?
B4 B5 B6 B7 94.0(19) . . . . ?
B2 B6 B7 C8 10(3) . . . . ?
B1 B6 B7 C8 -65(2) . . . . ?
C7 B6 B7 C8 42.4(16) . . . . ?
B5 B6 B7 C8 -99(2) . . . . ?
B2 B6 B7 C7 -32.0(18) . . . . ?
B1 B6 B7 C7 -107.2(18) . . . . ?
B5 B6 B7 C7 -141.6(17) . . . . ?
B2 B6 B7 B8 70(2) . . . . ?
B1 B6 B7 B8 -5(2) . . . . ?
C7 B6 B7 B8 102.1(17) . . . . ?
B5 B6 B7 B8 -39.5(14) . . . . ?
B2 B6 B7 B5 110(2) . . . . ?
B1 B6 B7 B5 34.4(19) . . . . ?
C7 B6 B7 B5 141.6(17) . . . . ?
B1 B5 B7 C8 66(2) . . . . ?
B6 B5 B7 C8 98.7(16) . . . . ?
B8 B5 B7 C8 -35.9(13) . . . . ?
B4 B5 B7 C8 -4.4(18) . . . . ?
B1 B5 B7 C7 0(2) . . . . ?
B6 B5 B7 C7 33.3(15) . . . . ?
B8 B5 B7 C7 -101.3(18) . . . . ?
B4 B5 B7 C7 -69.7(19) . . . . ?
B1 B5 B7 B8 101.7(18) . . . . ?
B6 B5 B7 B8 134.6(15) . . . . ?
B4 B5 B7 B8 31.6(11) . . . . ?
B1 B5 B7 B6 -33.0(16) . . . . ?
B8 B5 B7 B6 -134.6(15) . . . . ?
B4 B5 B7 B6 -103.1(15) . . . . ?
B5 B4 B8 B9 135.2(14) . . . . ?
B3 B4 B8 B9 44.1(13) . . . . ?
B1 B4 B8 B9 101.4(15) . . . . ?
B9 B4 B8 C8 -37.3(13) . . . . ?
B5 B4 B8 C8 97.9(15) . . . . ?
B3 B4 B8 C8 6.8(17) . . . . ?
B1 B4 B8 C8 64.1(17) . . . . ?
B9 B4 B8 B7 -97.2(14) . . . . ?
B5 B4 B8 B7 38.0(16) . . . . ?
B3 B4 B8 B7 -53.1(17) . . . . ?
B1 B4 B8 B7 4.2(19) . . . . ?
B9 B4 B8 B5 -135.2(14) . . . . ?
B3 B4 B8 B5 -91.1(14) . . . . ?
B1 B4 B8 B5 -33.8(13) . . . . ?
C8 B7 B8 B9 35.4(14) . . . . ?
C7 B7 B8 B9 -4(2) . . . . ?
B6 B7 B8 B9 -64.7(18) . . . . ?
B5 B7 B8 B9 -102.7(15) . . . . ?
C7 B7 B8 C8 -39.4(14) . . . . ?
B6 B7 B8 C8 -100.1(17) . . . . ?
B5 B7 B8 C8 -138.1(14) . . . . ?
C8 B7 B8 B4 100.0(15) . . . . ?
C7 B7 B8 B4 61(2) . . . . ?
B6 B7 B8 B4 0(2) . . . . ?
B5 B7 B8 B4 -38.1(15) . . . . ?
C8 B7 B8 B5 138.1(14) . . . . ?
C7 B7 B8 B5 98.7(16) . . . . ?
B6 B7 B8 B5 38.0(14) . . . . ?
B1 B5 B8 B9 2(2) . . . . ?
B6 B5 B8 B9 62.8(17) . . . . ?
B4 B5 B8 B9 -40.2(15) . . . . ?
B7 B5 B8 B9 101.0(14) . . . . ?
B1 B5 B8 C8 -64(2) . . . . ?
B6 B5 B8 C8 -3.7(16) . . . . ?
B4 B5 B8 C8 -106.6(13) . . . . ?
B7 B5 B8 C8 34.6(13) . . . . ?
B1 B5 B8 B4 42.3(17) . . . . ?
B6 B5 B8 B4 103.0(15) . . . . ?
B7 B5 B8 B4 141.2(14) . . . . ?
B1 B5 B8 B7 -99(2) . . . . ?
B6 B5 B8 B7 -38.3(15) . . . . ?
B4 B5 B8 B7 -141.2(14) . . . . ?
C8 B8 B9 B4 140.8(12) . . . . ?
B7 B8 B9 B4 108.8(13) . . . . ?
B5 B8 B9 B4 41.8(14) . . . . ?
B4 B8 B9 C8 -140.8(12) . . . . ?
B7 B8 B9 C8 -32.0(14) . . . . ?
B5 B8 B9 C8 -99.0(15) . . . . ?
C8 B8 B9 B3 96.7(15) . . . . ?
B4 B8 B9 B3 -44.1(14) . . . . ?
B7 B8 B9 B3 64.7(18) . . . . ?
B5 B8 B9 B3 -2.3(19) . . . . ?
B5 B4 B9 B8 -39.6(11) . . . . ?
B3 B4 B9 B8 -134.0(12) . . . . ?
B1 B4 B9 B8 -93.3(13) . . . . ?
B8 B4 B9 C8 39.0(12) . . . . ?
B5 B4 B9 C8 -0.5(18) . . . . ?
B3 B4 B9 C8 -95.0(13) . . . . ?
B1 B4 B9 C8 -54.3(19) . . . . ?
B8 B4 B9 B3 134.0(12) . . . . ?
B5 B4 B9 B3 94.4(13) . . . . ?
B1 B4 B9 B3 40.7(12) . . . . ?
H23 B3 B9 B8 -98(2) . . . . ?
B1 B3 B9 B8 1.7(18) . . . . ?
B2 B3 B9 B8 -61.1(18) . . . . ?
B4 B3 B9 B8 46.0(14) . . . . ?
H23 B3 B9 B4 -144(2) . . . . ?
B1 B3 B9 B4 -44.3(14) . . . . ?
B2 B3 B9 B4 -107.1(15) . . . . ?
H23 B3 B9 C8 -31(2) . . . . ?
B1 B3 B9 C8 68.3(17) . . . . ?
B2 B3 B9 C8 5.5(19) . . . . ?
B4 B3 B9 C8 112.6(18) . . . . ?
B2 B6 C7 C8 110.6(14) . . . . ?
B1 B6 C7 C8 65(2) . . . . ?
B5 B6 C7 C8 0(2) . . . . ?
B7 B6 C7 C8 -37.2(16) . . . . ?
B2 B6 C7 B7 147.8(18) . . . . ?
B1 B6 C7 B7 103(2) . . . . ?
B5 B6 C7 B7 37.6(18) . . . . ?
B1 B6 C7 B2 -45.2(17) . . . . ?
B5 B6 C7 B2 -110.3(17) . . . . ?
B7 B6 C7 B2 -147.8(18) . . . . ?
C8 B7 C7 B6 -133.0(18) . . . . ?
B8 B7 C7 B6 -95.9(16) . . . . ?
B5 B7 C7 B6 -32.8(15) . . . . ?
B8 B7 C7 C8 37.1(14) . . . . ?
B6 B7 C7 C8 133.0(18) . . . . ?
B5 B7 C7 C8 100(2) . . . . ?
C8 B7 C7 B2 -104.6(16) . . . . ?
B8 B7 C7 B2 -67.4(18) . . . . ?
B6 B7 C7 B2 28.4(15) . . . . ?
B5 B7 C7 B2 -4(2) . . . . ?
H23 B2 C7 B6 132(3) . . . . ?
B3 B2 C7 B6 96.8(16) . . . . ?
B1 B2 C7 B6 36.9(15) . . . . ?
H23 B2 C7 C8 42(3) . . . . ?
B6 B2 C7 C8 -89.2(17) . . . . ?
B3 B2 C7 C8 7.5(18) . . . . ?
B1 B2 C7 C8 -52.4(16) . . . . ?
H23 B2 C7 B7 101(3) . . . . ?
B6 B2 C7 B7 -30.4(18) . . . . ?
B3 B2 C7 B7 66.3(18) . . . . ?
B1 B2 C7 B7 6.4(18) . . . . ?
C7 B7 C8 B8 137.0(14) . . . . ?
B6 B7 C8 B8 96.7(17) . . . . ?
B5 B7 C8 B8 37.1(12) . . . . ?
C7 B7 C8 B9 104.2(14) . . . . ?
B8 B7 C8 B9 -32.8(12) . . . . ?
B6 B7 C8 B9 64(2) . . . . ?
B5 B7 C8 B9 4.3(19) . . . . ?
B8 B7 C8 C7 -137.0(14) . . . . ?
B6 B7 C8 C7 -40.3(16) . . . . ?
B5 B7 C8 C7 -99.9(16) . . . . ?
B9 B8 C8 B7 -141.8(15) . . . . ?
B4 B8 C8 B7 -105.7(14) . . . . ?
B5 B8 C8 B7 -38.4(13) . . . . ?
B4 B8 C8 B9 36.1(13) . . . . ?
B7 B8 C8 B9 141.8(15) . . . . ?
B5 B8 C8 B9 103.4(14) . . . . ?
B9 B8 C8 C7 -99.0(15) . . . . ?
B4 B8 C8 C7 -62.9(17) . . . . ?
B7 B8 C8 C7 42.8(15) . . . . ?
B5 B8 C8 C7 4.4(17) . . . . ?
B8 B9 C8 B7 38.1(14) . . . . ?
B4 B9 C8 B7 -3(2) . . . . ?
B3 B9 C8 B7 -69.9(18) . . . . ?
B4 B9 C8 B8 -40.7(13) . . . . ?
B3 B9 C8 B8 -108.0(16) . . . . ?
B8 B9 C8 C7 107.2(17) . . . . ?
B4 B9 C8 C7 66.5(19) . . . . ?
B3 B9 C8 C7 -1(2) . . . . ?
B6 C7 C8 B7 41.6(17) . . . . ?
B2 C7 C8 B7 100.0(18) . . . . ?
B6 C7 C8 B8 -3.1(18) . . . . ?
B7 C7 C8 B8 -44.7(16) . . . . ?
B2 C7 C8 B8 55.3(18) . . . . ?
B6 C7 C8 B9 -62.9(19) . . . . ?
B7 C7 C8 B9 -104(2) . . . . ?
B2 C7 C8 B9 -4(2) . . . . ?
B6' B1' B2' C7' -35.8(12) . . . . ?
B5' B1' B2' C7' 3.4(16) . . . . ?
B3' B1' B2' C7' 104.6(14) . . . . ?
B4' B1' B2' C7' 70.3(16) . . . . ?
B5' B1' B2' B6' 39.2(12) . . . . ?
B3' B1' B2' B6' 140.5(15) . . . . ?
B4' B1' B2' B6' 106.1(14) . . . . ?
B6' B1' B2' B3' -140.5(15) . . . . ?
B5' B1' B2' B3' -101.2(14) . . . . ?
B4' B1' B2' B3' -34.3(14) . . . . ?
B1' B2' B3' B9' 97.5(14) . . . . ?
C7' B2' B3' B9' 2.9(15) . . . . ?
B6' B2' B3' B9' 57.3(18) . . . . ?
B1' B2' B3' B4' 36.5(14) . . . . ?
C7' B2' B3' B4' -58.2(15) . . . . ?
B6' B2' B3' B4' -4(2) . . . . ?
C7' B2' B3' B1' -94.7(16) . . . . ?
B6' B2' B3' B1' -40.2(15) . . . . ?
B6' B1' B3' B2' 38.0(16) . . . . ?
B5' B1' B3' B2' 104.3(14) . . . . ?
B4' B1' B3' B2' 139.9(16) . . . . ?
B2' B1' B3' B9' -96.8(15) . . . . ?
B6' B1' B3' B9' -58.8(18) . . . . ?
B5' B1' B3' B9' 7.5(16) . . . . ?
B4' B1' B3' B9' 43.1(12) . . . . ?
B2' B1' B3' B4' -139.9(16) . . . . ?
B6' B1' B3' B4' -101.9(15) . . . . ?
B5' B1' B3' B4' -35.6(11) . . . . ?
B2' B3' B4' B9' 98.4(14) . . . . ?
B1' B3' B4' B9' 129.6(13) . . . . ?
B2' B3' B4' B8' 59.8(15) . . . . ?
B9' B3' B4' B8' -38.6(13) . . . . ?
B1' B3' B4' B8' 90.9(12) . . . . ?
B2' B3' B4' B5' -0.5(17) . . . . ?
B9' B3' B4' B5' -98.9(13) . . . . ?
B1' B3' B4' B5' 30.6(10) . . . . ?
B2' B3' B4' B1' -31.1(12) . . . . ?
B9' B3' B4' B1' -129.6(13) . . . . ?
B2' B1' B4' B9' -7.3(19) . . . . ?
B6' B1' B4' B9' 60.2(17) . . . . ?
B5' B1' B4' B9' 99.0(11) . . . . ?
B3' B1' B4' B9' -43.0(11) . . . . ?
B2' B1' B4' B8' -70.9(18) . . . . ?
B6' B1' B4' B8' -3.4(18) . . . . ?
B5' B1' B4' B8' 35.4(10) . . . . ?
B3' B1' B4' B8' -106.7(14) . . . . ?
B2' B1' B4' B3' 35.7(15) . . . . ?
B6' B1' B4' B3' 103.2(15) . . . . ?
B5' B1' B4' B3' 142.0(12) . . . . ?
B2' B1' B4' B5' -106.3(15) . . . . ?
B6' B1' B4' B5' -38.8(12) . . . . ?
B3' B1' B4' B5' -142.0(12) . . . . ?
B2' B1' B5' B7' -2.0(15) . . . . ?
B6' B1' B5' B7' 38.1(10) . . . . ?
B3' B1' B5' B7' -67.0(12) . . . . ?
B4' B1' B5' B7' -100.2(11) . . . . ?
B2' B1' B5' B6' -40.1(14) . . . . ?
B3' B1' B5' B6' -105.1(14) . . . . ?
B4' B1' B5' B6' -138.4(13) . . . . ?
B2' B1' B5' B8' 61.1(14) . . . . ?
B6' B1' B5' B8' 101.2(12) . . . . ?
B3' B1' B5' B8' -3.9(13) . . . . ?
B4' B1' B5' B8' -37.2(10) . . . . ?
B2' B1' B5' B4' 98.3(16) . . . . ?
B6' B1' B5' B4' 138.4(13) . . . . ?
B3' B1' B5' B4' 33.3(11) . . . . ?
B9' B4' B5' B7' 6.0(14) . . . . ?
B8' B4' B5' B7' -36.6(10) . . . . ?
B3' B4' B5' B7' 67.8(13) . . . . ?
B1' B4' B5' B7' 101.0(9) . . . . ?
B9' B4' B5' B1' -95.0(13) . . . . ?
B8' B4' B5' B1' -137.6(11) . . . . ?
B3' B4' B5' B1' -33.2(11) . . . . ?
B9' B4' B5' B6' -57.5(15) . . . . ?
B8' B4' B5' B6' -100.1(13) . . . . ?
B3' B4' B5' B6' 4.3(16) . . . . ?
B1' B4' B5' B6' 37.5(12) . . . . ?
B9' B4' B5' B8' 42.6(12) . . . . ?
B3' B4' B5' B8' 104.4(13) . . . . ?
B1' B4' B5' B8' 137.6(11) . . . . ?
B2' B1' B6' C7' 42.3(13) . . . . ?
B5' B1' B6' C7' -95.7(13) . . . . ?
B3' B1' B6' C7' 5.6(18) . . . . ?
B4' B1' B6' C7' -56.2(16) . . . . ?
B5' B1' B6' B2' -138.0(14) . . . . ?
B3' B1' B6' B2' -36.7(15) . . . . ?
B4' B1' B6' B2' -98.6(16) . . . . ?
B2' B1' B6' B7' 100.9(15) . . . . ?
B5' B1' B6' B7' -37.1(9) . . . . ?
B3' B1' B6' B7' 64.2(16) . . . . ?
B4' B1' B6' B7' 2.3(17) . . . . ?
B2' B1' B6' B5' 138.0(14) . . . . ?
B3' B1' B6' B5' 101.3(15) . . . . ?
B4' B1' B6' B5' 39.5(13) . . . . ?
B1' B2' B6' C7' -132.2(13) . . . . ?
B3' B2' B6' C7' -89.8(17) . . . . ?
C7' B2' B6' B1' 132.2(13) . . . . ?
B3' B2' B6' B1' 42.4(15) . . . . ?
B1' B2' B6' B7' -96.5(11) . . . . ?
C7' B2' B6' B7' 35.6(10) . . . . ?
B3' B2' B6' B7' -54.2(19) . . . . ?
B1' B2' B6' B5' -36.1(12) . . . . ?
C7' B2' B6' B5' 96.1(14) . . . . ?
B3' B2' B6' B5' 6.3(19) . . . . ?
B7' B5' B6' C7' -39.5(11) . . . . ?
B1' B5' B6' C7' 97.5(13) . . . . ?
B8' B5' B6' C7' -3.8(16) . . . . ?
B4' B5' B6' C7' 58.1(16) . . . . ?
B7' B5' B6' B1' -137.0(11) . . . . ?
B8' B5' B6' B1' -101.4(12) . . . . ?
B4' B5' B6' B1' -39.4(13) . . . . ?
B7' B5' B6' B2' -103.6(14) . . . . ?
B1' B5' B6' B2' 33.3(12) . . . . ?
B8' B5' B6' B2' -68.0(15) . . . . ?
B4' B5' B6' B2' -6.1(16) . . . . ?
B1' B5' B6' B7' 137.0(11) . . . . ?
B8' B5' B6' B7' 35.6(9) . . . . ?
B4' B5' B6' B7' 97.6(11) . . . . ?
B1' B5' B7' C8' 59.5(12) . . . . ?
B6' B5' B7' C8' 97.3(12) . . . . ?
B8' B5' B7' C8' -43.1(11) . . . . ?
B4' B5' B7' C8' -7.2(13) . . . . ?
B1' B5' B7' C7' -0.6(11) . . . . ?
B6' B5' B7' C7' 37.1(11) . . . . ?
B8' B5' B7' C7' -103.3(9) . . . . ?
B4' B5' B7' C7' -67.4(11) . . . . ?
B1' B5' B7' B6' -37.7(9) . . . . ?
B8' B5' B7' B6' -140.4(11) . . . . ?
B4' B5' B7' B6' -104.5(13) . . . . ?
B1' B5' B7' B8' 102.6(11) . . . . ?
B6' B5' B7' B8' 140.4(11) . . . . ?
B4' B5' B7' B8' 35.9(10) . . . . ?
C7' B6' B7' C8' 31.2(12) . . . . ?
B1' B6' B7' C8' -63.0(14) . . . . ?
B2' B6' B7' C8' -7.1(14) . . . . ?
B5' B6' B7' C8' -100.6(11) . . . . ?
B1' B6' B7' C7' -94.2(14) . . . . ?
B2' B6' B7' C7' -38.3(11) . . . . ?
B5' B6' B7' C7' -131.8(12) . . . . ?
C7' B6' B7' B5' 131.8(12) . . . . ?
B1' B6' B7' B5' 37.6(11) . . . . ?
B2' B6' B7' B5' 93.5(12) . . . . ?
C7' B6' B7' B8' 94.1(11) . . . . ?
B1' B6' B7' B8' -0.1(15) . . . . ?
B2' B6' B7' B8' 55.8(13) . . . . ?
B5' B6' B7' B8' -37.7(10) . . . . ?
C7' B7' B8' C8' -37.5(11) . . . . ?
B5' B7' B8' C8' -130.6(12) . . . . ?
B6' B7' B8' C8' -93.3(13) . . . . ?
C8' B7' B8' B5' 130.6(12) . . . . ?
C7' B7' B8' B5' 93.1(10) . . . . ?
B6' B7' B8' B5' 37.3(10) . . . . ?
C8' B7' B8' B4' 91.1(13) . . . . ?
C7' B7' B8' B4' 53.6(13) . . . . ?
B5' B7' B8' B4' -39.5(12) . . . . ?
B6' B7' B8' B4' -2.2(15) . . . . ?
C8' B7' B8' B9' 30.3(12) . . . . ?
C7' B7' B8' B9' -7.1(14) . . . . ?
B5' B7' B8' B9' -100.3(12) . . . . ?
B6' B7' B8' B9' -63.0(13) . . . . ?
B7' B5' B8' C8' 36.9(8) . . . . ?
B1' B5' B8' C8' -61.9(11) . . . . ?
B6' B5' B8' C8' 1.1(13) . . . . ?
B4' B5' B8' C8' -101.6(12) . . . . ?
B1' B5' B8' B7' -98.8(8) . . . . ?
B6' B5' B8' B7' -35.8(9) . . . . ?
B4' B5' B8' B7' -138.4(11) . . . . ?
B7' B5' B8' B4' 138.4(11) . . . . ?
B1' B5' B8' B4' 39.7(11) . . . . ?
B6' B5' B8' B4' 102.7(14) . . . . ?
B7' B5' B8' B9' 97.6(12) . . . . ?
B1' B5' B8' B9' -1.1(13) . . . . ?
B6' B5' B8' B9' 61.9(14) . . . . ?
B4' B5' B8' B9' -40.8(11) . . . . ?
B9' B4' B8' C8' -41.8(13) . . . . ?
B3' B4' B8' C8' -4.3(15) . . . . ?
B5' B4' B8' C8' 90.4(11) . . . . ?
B1' B4' B8' C8' 57.0(15) . . . . ?
B9' B4' B8' B7' -95.6(13) . . . . ?
B3' B4' B8' B7' -58.1(14) . . . . ?
B5' B4' B8' B7' 36.6(9) . . . . ?
B1' B4' B8' B7' 3.2(15) . . . . ?
B9' B4' B8' B5' -132.3(13) . . . . ?
B3' B4' B8' B5' -94.8(11) . . . . ?
B1' B4' B8' B5' -33.4(10) . . . . ?
B3' B4' B8' B9' 37.5(13) . . . . ?
B5' B4' B8' B9' 132.3(13) . . . . ?
B1' B4' B8' B9' 98.8(15) . . . . ?
B8' B4' B9' C8' 37.8(11) . . . . ?
B3' B4' B9' C8' -100.6(15) . . . . ?
B5' B4' B9' C8' -2.5(16) . . . . ?
B1' B4' B9' C8' -57.6(15) . . . . ?
B8' B4' B9' B3' 138.4(13) . . . . ?
B5' B4' B9' B3' 98.1(12) . . . . ?
B1' B4' B9' B3' 43.0(13) . . . . ?
B3' B4' B9' B8' -138.4(13) . . . . ?
B5' B4' B9' B8' -40.3(11) . . . . ?
B1' B4' B9' B8' -95.4(12) . . . . ?
B2' B3' B9' C8' -4.8(14) . . . . ?
B4' B3' B9' C8' 93.6(11) . . . . ?
B1' B3' B9' C8' 48.1(14) . . . . ?
B2' B3' B9' B4' -98.4(12) . . . . ?
B1' B3' B9' B4' -45.5(12) . . . . ?
B2' B3' B9' B8' -60.9(16) . . . . ?
B4' B3' B9' B8' 37.5(11) . . . . ?
B1' B3' B9' B8' -8.0(17) . . . . ?
B7' B8' B9' C8' -27.2(10) . . . . ?
B5' B8' B9' C8' -87.5(12) . . . . ?
B4' B8' B9' C8' -131.6(14) . . . . ?
C8' B8' B9' B4' 131.6(14) . . . . ?
B7' B8' B9' B4' 104.3(12) . . . . ?
B5' B8' B9' B4' 44.1(11) . . . . ?
C8' B8' B9' B3' 93.4(16) . . . . ?
B7' B8' B9' B3' 66.2(15) . . . . ?
B5' B8' B9' B3' 6.0(17) . . . . ?
B4' B8' B9' B3' -38.1(11) . . . . ?
B1' B6' C7' C8' 66.3(18) . . . . ?
B2' B6' C7' C8' 103.7(15) . . . . ?
B7' B6' C7' C8' -34.7(12) . . . . ?
B5' B6' C7' C8' 5.6(19) . . . . ?
B1' B6' C7' B7' 101.0(11) . . . . ?
B2' B6' C7' B7' 138.5(10) . . . . ?
B5' B6' C7' B7' 40.3(10) . . . . ?
B1' B6' C7' B2' -37.5(12) . . . . ?
B7' B6' C7' B2' -138.5(10) . . . . ?
B5' B6' C7' B2' -98.1(12) . . . . ?
C8' B7' C7' B6' -143.9(13) . . . . ?
B5' B7' C7' B6' -41.7(9) . . . . ?
B8' B7' C7' B6' -105.9(10) . . . . ?
B5' B7' C7' C8' 102.2(10) . . . . ?
B6' B7' C7' C8' 143.9(13) . . . . ?
B8' B7' C7' C8' 38.1(11) . . . . ?
C8' B7' C7' B2' -99.0(16) . . . . ?
B5' B7' C7' B2' 3.2(15) . . . . ?
B6' B7' C7' B2' 44.9(14) . . . . ?
B8' B7' C7' B2' -61.0(15) . . . . ?
B1' B2' C7' B6' 42.2(12) . . . . ?
B3' B2' C7' B6' 112.9(15) . . . . ?
B1' B2' C7' C8' -70.1(16) . . . . ?
B6' B2' C7' C8' -112.3(13) . . . . ?
B3' B2' C7' C8' 0.6(17) . . . . ?
B1' B2' C7' B7' -4.4(19) . . . . ?
B6' B2' C7' B7' -46.6(12) . . . . ?
B3' B2' C7' B7' 66.3(17) . . . . ?
B5' B7' C8' C7' -92.6(11) . . . . ?
B6' B7' C8' C7' -28.8(11) . . . . ?
B8' B7' C8' C7' -136.9(12) . . . . ?
C7' B7' C8' B8' 136.9(12) . . . . ?
B5' B7' C8' B8' 44.4(10) . . . . ?
B6' B7' C8' B8' 108.1(10) . . . . ?
C7' B7' C8' B9' 99.1(17) . . . . ?
B5' B7' C8' B9' 6.6(19) . . . . ?
B6' B7' C8' B9' 70.3(18) . . . . ?
B8' B7' C8' B9' -37.8(15) . . . . ?
B6' C7' C8' B7' 39.1(14) . . . . ?
B2' C7' C8' B7' 113.3(12) . . . . ?
B6' C7' C8' B8' -6(2) . . . . ?
B7' C7' C8' B8' -44.7(10) . . . . ?
B2' C7' C8' B8' 68.6(15) . . . . ?
B6' C7' C8' B9' -78.3(17) . . . . ?
B7' C7' C8' B9' -117.3(14) . . . . ?
B2' C7' C8' B9' -4.0(17) . . . . ?
B5' B8' C8' B7' -40.2(9) . . . . ?
B4' B8' C8' B7' -105.2(11) . . . . ?
B9' B8' C8' B7' -145.8(13) . . . . ?
B7' B8' C8' C7' 42.3(10) . . . . ?
B5' B8' C8' C7' 2.1(15) . . . . ?
B4' B8' C8' C7' -62.9(15) . . . . ?
B9' B8' C8' C7' -103.5(15) . . . . ?
B7' B8' C8' B9' 145.8(13) . . . . ?
B5' B8' C8' B9' 105.6(12) . . . . ?
B4' B8' C8' B9' 40.6(11) . . . . ?
B4' B9' C8' B7' -2(2) . . . . ?
B3' B9' C8' B7' -65.2(19) . . . . ?
B8' B9' C8' B7' 38.6(15) . . . . ?
B4' B9' C8' C7' 68.4(15) . . . . ?
B3' B9' C8' C7' 5.6(15) . . . . ?
B8' B9' C8' C7' 109.4(14) . . . . ?
B4' B9' C8' B8' -41.0(12) . . . . ?
B3' B9' C8' B8' -103.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        27.48

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         1.334

_refine_diff_density_min         -0.570

_refine_diff_density_rms         0.074

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.

# Attachment '3_MOD.cif'

#data_New_Global_Publ_Block

data_3
_database_code_depnum_ccdc_archive 'CCDC 649997'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H33 B9 N'
_chemical_formula_sum            'C15 H33 B9 N'
_chemical_formula_weight         324.71

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3776(15)
_cell_length_b                   8.3032(17)
_cell_length_c                   17.229(3)
_cell_angle_alpha                89.15(3)
_cell_angle_beta                 81.17(3)
_cell_angle_gamma                85.96(3)
_cell_volume                     1040.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      20.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             350
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_T_max  0.9990

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            10814
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         20.81
_reflns_number_total             2135
_reflns_number_gt                1369
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.4182P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2135
_refine_ls_number_parameters     295
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.030
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8615(6) -0.4054(5) 0.2862(3) 0.0707(13) Uani 1 1 d . . .
H1A H 0.796(5) -0.445(5) 0.338(2) 0.086(13) Uiso 1 1 d . . .
C2 C 0.9722(5) -0.2579(5) 0.2976(3) 0.0676(13) Uani 1 1 d . . .
H2A H 0.969(6) -0.231(5) 0.353(3) 0.094(15) Uiso 1 1 d . . .
C3 C 1.3269(5) 0.1487(4) 0.1152(2) 0.0533(10) Uani 1 1 d U . .
H3A H 1.2276 0.0957 0.1439 0.064 Uiso 1 1 calc R . .
C4 C 1.3236(5) 0.1886(4) 0.0381(2) 0.0597(11) Uani 1 1 d U . .
H4A H 1.2237 0.1626 0.0128 0.072 Uiso 1 1 calc R . .
C5 C 1.4668(6) 0.2666(4) -0.0021(3) 0.0662(12) Uani 1 1 d U . .
H5A H 1.4666 0.2958 -0.0556 0.079 Uiso 1 1 calc R . .
C6 C 1.6087(6) 0.3021(5) 0.0345(3) 0.0733(13) Uani 1 1 d U . .
H6A H 1.7086 0.3559 0.0067 0.088 Uiso 1 1 calc R . .
C7 C 1.6072(5) 0.2604(4) 0.1109(3) 0.0645(11) Uani 1 1 d U . .
H7A H 1.7063 0.2861 0.1367 0.077 Uiso 1 1 calc R . .
N1 N 1.4673(4) 0.1832(3) 0.15058(18) 0.0521(9) Uani 1 1 d DU A .
C8 C 1.4689(6) 0.1355(5) 0.2333(2) 0.0745(13) Uani 1 1 d DU . .
H8A H 1.5965 0.1204 0.2447 0.089 Uiso 0.638(4) 1 calc PR A 1
H8B H 1.4079 0.0336 0.2452 0.089 Uiso 0.638(4) 1 calc PR A 1
H8C H 1.5904 0.1605 0.2459 0.089 Uiso 0.362(4) 1 calc PR A 2
H8D H 1.4665 0.0164 0.2351 0.089 Uiso 0.362(4) 1 calc PR A 2
C9 C 1.3623(10) 0.2759(7) 0.2814(3) 0.0481(16) Uani 0.638(4) 1 d PDU A 1
H9A H 1.4167 0.3791 0.2653 0.058 Uiso 0.638(4) 1 calc PR A 1
H9B H 1.2321 0.2843 0.2732 0.058 Uiso 0.638(4) 1 calc PR A 1
C10 C 1.3759(8) 0.2398(7) 0.3672(3) 0.0594(14) Uani 0.638(4) 1 d PDU A 1
H10A H 1.3292 0.1326 0.3810 0.071 Uiso 0.638(4) 1 calc PR A 1
H10B H 1.5068 0.2349 0.3744 0.071 Uiso 0.638(4) 1 calc PR A 1
C11 C 1.2682(11) 0.3653(8) 0.4225(4) 0.0641(19) Uani 0.638(4) 1 d PDU A 1
H11A H 1.2678 0.3254 0.4769 0.077 Uiso 0.638(4) 1 calc PR A 1
H11B H 1.1392 0.3727 0.4126 0.077 Uiso 0.638(4) 1 calc PR A 1
C12 C 1.335(2) 0.5351(12) 0.4178(10) 0.061(2) Uani 0.638(4) 1 d PDU A 1
H12A H 1.4672 0.5289 0.4230 0.074 Uiso 0.638(4) 1 calc PR A 1
H12B H 1.3224 0.5820 0.3655 0.074 Uiso 0.638(4) 1 calc PR A 1
C13 C 1.231(4) 0.644(2) 0.4802(14) 0.0617(19) Uani 0.638(4) 1 d PDU A 1
H13A H 1.1038 0.6645 0.4684 0.074 Uiso 0.638(4) 1 calc PR A 1
H13B H 1.2222 0.5852 0.5309 0.074 Uiso 0.638(4) 1 calc PR A 1
C14 C 1.306(3) 0.8035(11) 0.4906(10) 0.110(4) Uani 0.638(4) 1 d PDU A 1
H14A H 1.3084 0.8667 0.4413 0.131 Uiso 0.638(4) 1 calc PR A 1
H14B H 1.4344 0.7853 0.5010 0.131 Uiso 0.638(4) 1 calc PR A 1
C15 C 1.195(7) 0.899(3) 0.557(2) 0.160(7) Uani 0.638(4) 1 d PDU A 1
H15A H 1.0686 0.9193 0.5465 0.240 Uiso 0.638(4) 1 calc PR A 1
H15B H 1.2494 1.0026 0.5612 0.240 Uiso 0.638(4) 1 calc PR A 1
H15C H 1.1953 0.8386 0.6060 0.240 Uiso 0.638(4) 1 calc PR A 1
C9' C 1.3274(17) 0.1995(13) 0.3010(7) 0.0481(16) Uani 0.362(4) 1 d PDU A 2
H9'1 H 1.2052 0.2188 0.2842 0.058 Uiso 0.362(4) 1 calc PR A 2
H9'2 H 1.3172 0.1216 0.3453 0.058 Uiso 0.362(4) 1 calc PR A 2
C10' C 1.3947(15) 0.3541(12) 0.3248(6) 0.0594(14) Uani 0.362(4) 1 d PDU A 2
H10C H 1.4040 0.4289 0.2793 0.071 Uiso 0.362(4) 1 calc PR A 2
H10D H 1.5199 0.3319 0.3381 0.071 Uiso 0.362(4) 1 calc PR A 2
C11' C 1.275(2) 0.4380(16) 0.3941(7) 0.0641(19) Uani 0.362(4) 1 d PDU A 2
H11C H 1.1513 0.4675 0.3801 0.077 Uiso 0.362(4) 1 calc PR A 2
H11D H 1.2596 0.3624 0.4393 0.077 Uiso 0.362(4) 1 calc PR A 2
C12' C 1.355(4) 0.587(3) 0.418(2) 0.061(2) Uani 0.362(4) 1 d PDU A 2
H12C H 1.4770 0.5557 0.4330 0.074 Uiso 0.362(4) 1 calc PR A 2
H12D H 1.3753 0.6593 0.3715 0.074 Uiso 0.362(4) 1 calc PR A 2
C13' C 1.240(7) 0.678(4) 0.484(3) 0.0617(19) Uani 0.362(4) 1 d PDU A 2
H13C H 1.1079 0.6685 0.4814 0.074 Uiso 0.362(4) 1 calc PR A 2
H13D H 1.2669 0.6337 0.5348 0.074 Uiso 0.362(4) 1 calc PR A 2
C14' C 1.284(5) 0.849(3) 0.476(2) 0.110(4) Uani 0.362(4) 1 d PDU A 2
H14C H 1.2364 0.8973 0.4294 0.131 Uiso 0.362(4) 1 calc PR A 2
H14D H 1.4196 0.8550 0.4670 0.131 Uiso 0.362(4) 1 calc PR A 2
C15' C 1.204(13) 0.944(6) 0.547(4) 0.160(7) Uani 0.362(4) 1 d PDU A 2
H15D H 1.0709 0.9641 0.5477 0.240 Uiso 0.362(4) 1 calc PR A 2
H15E H 1.2608 1.0469 0.5462 0.240 Uiso 0.362(4) 1 calc PR A 2
H15F H 1.2259 0.8825 0.5941 0.240 Uiso 0.362(4) 1 calc PR A 2
B1 B 1.1460(7) -0.2470(6) 0.2309(3) 0.0705(15) Uani 1 1 d . . .
H1 H 1.274(5) -0.192(4) 0.245(2) 0.081(11) Uiso 1 1 d . . .
B2 B 1.1351(7) -0.4098(5) 0.1650(4) 0.0721(16) Uani 1 1 d . . .
H2 H 1.246(5) -0.456(4) 0.122(2) 0.076(11) Uiso 1 1 d . . .
B3 B 0.9393(6) -0.5099(6) 0.2113(3) 0.0686(15) Uani 1 1 d . . .
H3 H 0.926(5) -0.646(5) 0.206(2) 0.081(11) Uiso 1 1 d . . .
B4 B 0.9188(6) -0.3805(5) 0.1311(3) 0.0598(13) Uani 1 1 d . . .
H4 H 0.906(5) -0.422(4) 0.071(2) 0.077(11) Uiso 1 1 d . . .
B5 B 0.7394(6) -0.3799(6) 0.2090(3) 0.0602(14) Uani 1 1 d . . .
H5 H 0.605(5) -0.426(4) 0.2063(18) 0.059(9) Uiso 1 1 d . . .
B6 B 0.7600(6) -0.2177(6) 0.2707(3) 0.0592(13) Uani 1 1 d . . .
H6 H 0.640(5) -0.172(4) 0.311(2) 0.072(11) Uiso 1 1 d . . .
B7 B 0.9466(6) -0.1131(6) 0.2287(3) 0.0589(13) Uani 1 1 d . . .
H7 H 0.950(4) 0.021(4) 0.2434(18) 0.064(10) Uiso 1 1 d . . .
B8 B 1.0502(6) -0.2119(5) 0.1436(3) 0.0617(14) Uani 1 1 d . . .
H8 H 1.122(5) -0.149(4) 0.093(2) 0.072(11) Uiso 1 1 d . . .
B9 B 0.8093(6) -0.1957(5) 0.1686(3) 0.0549(13) Uani 1 1 d . . .
H9 H 0.714(4) -0.122(4) 0.1351(18) 0.062(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.057(3) 0.072(3) 0.082(3) 0.042(3) -0.011(2) -0.004(2)
C2 0.066(3) 0.070(3) 0.069(3) 0.029(2) -0.021(2) -0.003(2)
C3 0.055(2) 0.040(2) 0.065(3) -0.0049(19) -0.008(2) -0.0086(18)
C4 0.065(3) 0.050(2) 0.065(3) -0.004(2) -0.012(2) -0.005(2)
C5 0.063(3) 0.047(2) 0.085(3) 0.013(2) -0.001(2) 0.001(2)
C6 0.057(3) 0.046(3) 0.112(4) 0.011(2) 0.001(3) 0.000(2)
C7 0.041(2) 0.039(2) 0.113(4) -0.018(2) -0.013(2) 0.0058(19)
N1 0.055(2) 0.0323(17) 0.069(2) -0.0119(15) -0.0155(18) 0.0103(16)
C8 0.082(3) 0.075(3) 0.066(3) -0.018(2) -0.020(2) 0.025(2)
C9 0.051(3) 0.038(4) 0.054(3) 0.009(3) -0.004(3) -0.001(3)
C10 0.070(3) 0.052(3) 0.052(3) 0.009(2) 0.000(3) 0.005(3)
C11 0.066(3) 0.071(5) 0.049(4) 0.006(3) 0.004(4) 0.007(4)
C12 0.057(5) 0.076(7) 0.049(3) 0.006(6) -0.003(3) -0.002(5)
C13 0.061(4) 0.063(6) 0.058(3) 0.004(4) -0.007(2) 0.012(5)
C14 0.084(6) 0.036(7) 0.200(9) 0.017(7) -0.006(5) 0.016(6)
C15 0.098(7) 0.077(14) 0.300(12) -0.090(13) -0.016(7) 0.015(14)
C9' 0.051(3) 0.038(4) 0.054(3) 0.009(3) -0.004(3) -0.001(3)
C10' 0.070(3) 0.052(3) 0.052(3) 0.009(2) 0.000(3) 0.005(3)
C11' 0.066(3) 0.071(5) 0.049(4) 0.006(3) 0.004(4) 0.007(4)
C12' 0.057(5) 0.076(7) 0.049(3) 0.006(6) -0.003(3) -0.002(5)
C13' 0.061(4) 0.063(6) 0.058(3) 0.004(4) -0.007(2) 0.012(5)
C14' 0.084(6) 0.036(7) 0.200(9) 0.017(7) -0.006(5) 0.016(6)
C15' 0.098(7) 0.077(14) 0.300(12) -0.090(13) -0.016(7) 0.015(14)
B1 0.048(3) 0.058(3) 0.105(4) 0.019(3) -0.014(3) 0.000(3)
B2 0.048(3) 0.035(3) 0.124(5) 0.012(3) 0.009(3) 0.007(2)
B3 0.051(3) 0.047(3) 0.108(4) 0.030(3) -0.018(3) 0.001(2)
B4 0.063(3) 0.037(3) 0.077(4) 0.012(2) -0.010(3) 0.011(2)
B5 0.044(3) 0.059(3) 0.078(3) 0.021(2) -0.016(2) 0.002(2)
B6 0.053(3) 0.064(3) 0.058(3) 0.020(2) -0.009(2) 0.007(2)
B7 0.062(3) 0.051(3) 0.059(3) 0.015(2) -0.003(2) 0.008(2)
B8 0.064(3) 0.037(3) 0.077(4) 0.014(2) 0.008(3) 0.004(2)
B9 0.061(3) 0.044(3) 0.057(3) 0.005(2) -0.011(2) 0.015(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.550(6) . ?
C1 B3 1.575(7) . ?
C1 B6 1.716(6) . ?
C1 B5 1.718(6) . ?
C1 H1A 1.01(4) . ?
C2 B1 1.592(7) . ?
C2 B7 1.698(6) . ?
C2 B6 1.709(6) . ?
C2 H2A 0.99(4) . ?
C3 N1 1.329(4) . yes
C3 C4 1.369(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.353(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.355(6) . ?
C6 H6A 0.9500 . ?
C7 N1 1.345(5) . yes
C7 H7A 0.9500 . ?
N1 C8 1.475(5) . yes
C8 C9' 1.517(10) . ?
C8 C9 1.538(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 C10 1.520(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.498(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.497(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.501(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9' C10' 1.494(12) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.520(13) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.495(14) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.494(14) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.482(16) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.490(16) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
B1 B8 1.769(7) . ?
B1 B7 1.785(6) . ?
B1 B2 1.792(8) . ?
B1 H1 1.13(4) . ?
B2 B8 1.771(6) . ?
B2 B4 1.781(7) . ?
B2 B3 1.791(7) . ?
B2 H2 1.07(4) . ?
B3 B4 1.756(7) . ?
B3 B5 1.770(6) . ?
B3 H3 1.15(4) . ?
B4 B5 1.735(7) . ?
B4 B9 1.767(6) . ?
B4 B8 1.792(7) . ?
B4 H4 1.12(4) . ?
B5 B9 1.749(6) . ?
B5 B6 1.757(7) . ?
B5 H5 1.09(3) . ?
B6 B7 1.737(7) . ?
B6 B9 1.750(6) . ?
B6 H6 1.09(4) . ?
B7 B9 1.734(7) . ?
B7 B8 1.735(7) . ?
B7 H7 1.15(3) . ?
B8 B9 1.759(7) . ?
B8 H8 1.10(4) . ?
B9 H9 1.12(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B3 114.6(4) . . ?
C2 C1 B6 62.9(3) . . ?
B3 C1 B6 117.1(3) . . ?
C2 C1 B5 112.5(3) . . ?
B3 C1 B5 64.9(3) . . ?
B6 C1 B5 61.6(3) . . ?
C2 C1 H1A 111(2) . . ?
B3 C1 H1A 127(2) . . ?
B6 C1 H1A 106(2) . . ?
B5 C1 H1A 118(2) . . ?
C1 C2 B1 111.9(4) . . ?
C1 C2 B7 111.5(3) . . ?
B1 C2 B7 65.6(3) . . ?
C1 C2 B6 63.3(3) . . ?
B1 C2 B6 117.3(4) . . ?
B7 C2 B6 61.3(2) . . ?
C1 C2 H2A 113(2) . . ?
B1 C2 H2A 125(2) . . ?
B7 C2 H2A 122(2) . . ?
B6 C2 H2A 110(2) . . ?
N1 C3 C4 120.8(3) . . ?
N1 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
N1 C7 C6 120.8(4) . . ?
N1 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C3 N1 C7 120.0(3) . . yes
C3 N1 C8 119.6(3) . . yes
C7 N1 C8 120.4(3) . . yes
N1 C8 C9' 123.9(6) . . ?
N1 C8 C9 104.9(3) . . ?
C9' C8 C9 28.7(3) . . ?
N1 C8 H8A 110.8 . . ?
C9' C8 H8A 115.2 . . ?
C9 C8 H8A 110.8 . . ?
N1 C8 H8B 110.8 . . ?
C9' C8 H8B 83.1 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N1 C8 H8C 106.4 . . ?
C9' C8 H8C 106.4 . . ?
C9 C8 H8C 94.7 . . ?
H8A C8 H8C 19.4 . . ?
H8B C8 H8C 126.6 . . ?
N1 C8 H8D 106.4 . . ?
C9' C8 H8D 106.4 . . ?
C9 C8 H8D 135.0 . . ?
H8A C8 H8D 87.2 . . ?
H8B C8 H8D 26.6 . . ?
H8C C8 H8D 106.4 . . ?
C10 C9 C8 106.8(4) . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 112.8(5) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 117.2(7) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C13 C12 C11 112.5(8) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 117.0(10) . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C12 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 112.4(12) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C10' C9' C8 105.7(8) . . ?
C10' C9' H9'1 110.6 . . ?
C8 C9' H9'1 110.6 . . ?
C10' C9' H9'2 110.6 . . ?
C8 C9' H9'2 110.6 . . ?
H9'1 C9' H9'2 108.7 . . ?
C9' C10' C11' 114.8(9) . . ?
C9' C10' H10C 108.6 . . ?
C11' C10' H10C 108.6 . . ?
C9' C10' H10D 108.6 . . ?
C11' C10' H10D 108.6 . . ?
H10C C10' H10D 107.6 . . ?
C12' C11' C10' 111.9(13) . . ?
C12' C11' H11C 109.2 . . ?
C10' C11' H11C 109.2 . . ?
C12' C11' H11D 109.2 . . ?
C10' C11' H11D 109.2 . . ?
H11C C11' H11D 107.9 . . ?
C13' C12' C11' 114.4(16) . . ?
C13' C12' H12C 108.7 . . ?
C11' C12' H12C 108.7 . . ?
C13' C12' H12D 108.7 . . ?
C11' C12' H12D 108.7 . . ?
H12C C12' H12D 107.6 . . ?
C14' C13' C12' 107.6(17) . . ?
C14' C13' H13C 110.2 . . ?
C12' C13' H13C 110.2 . . ?
C14' C13' H13D 110.2 . . ?
C12' C13' H13D 110.2 . . ?
H13C C13' H13D 108.5 . . ?
C13' C14' C15' 111.5(19) . . ?
C13' C14' H14C 109.3 . . ?
C15' C14' H14C 109.3 . . ?
C13' C14' H14D 109.3 . . ?
C15' C14' H14D 109.3 . . ?
H14C C14' H14D 108.0 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C2 B1 B8 104.2(4) . . ?
C2 B1 B7 60.0(3) . . ?
B8 B1 B7 58.4(3) . . ?
C2 B1 B2 105.6(4) . . ?
B8 B1 B2 59.6(3) . . ?
B7 B1 B2 107.6(4) . . ?
C2 B1 H1 119.7(18) . . ?
B8 B1 H1 125.0(18) . . ?
B7 B1 H1 117.0(18) . . ?
B2 B1 H1 127.5(18) . . ?
B8 B2 B4 60.6(3) . . ?
B8 B2 B3 105.7(3) . . ?
B4 B2 B3 58.9(3) . . ?
B8 B2 B1 59.5(3) . . ?
B4 B2 B1 106.5(3) . . ?
B3 B2 B1 102.9(4) . . ?
B8 B2 H2 113.4(19) . . ?
B4 B2 H2 115(2) . . ?
B3 B2 H2 128.5(19) . . ?
B1 B2 H2 125.2(19) . . ?
C1 B3 B4 105.1(3) . . ?
C1 B3 B5 61.5(3) . . ?
B4 B3 B5 58.9(2) . . ?
C1 B3 B2 104.8(4) . . ?
B4 B3 B2 60.3(3) . . ?
B5 B3 B2 108.8(3) . . ?
C1 B3 H3 124.7(18) . . ?
B4 B3 H3 120.8(18) . . ?
B5 B3 H3 117.6(19) . . ?
B2 B3 H3 123.3(18) . . ?
B5 B4 B3 60.9(3) . . ?
B5 B4 B9 59.9(3) . . ?
B3 B4 B9 107.5(4) . . ?
B5 B4 B2 110.8(4) . . ?
B3 B4 B2 60.8(3) . . ?
B9 B4 B2 108.6(4) . . ?
B5 B4 B8 107.4(4) . . ?
B3 B4 B8 106.3(3) . . ?
B9 B4 B8 59.3(3) . . ?
B2 B4 B8 59.4(2) . . ?
B5 B4 H4 123.0(19) . . ?
B3 B4 H4 124.4(19) . . ?
B9 B4 H4 121.2(18) . . ?
B2 B4 H4 119.1(18) . . ?
B8 B4 H4 120.2(19) . . ?
C1 B5 B4 100.1(3) . . ?
C1 B5 B9 102.6(3) . . ?
B4 B5 B9 60.9(3) . . ?
C1 B5 B6 59.2(3) . . ?
B4 B5 B6 108.2(4) . . ?
B9 B5 B6 59.9(3) . . ?
C1 B5 B3 53.7(3) . . ?
B4 B5 B3 60.1(3) . . ?
B9 B5 B3 107.7(3) . . ?
B6 B5 B3 105.6(3) . . ?
C1 B5 H5 125.8(16) . . ?
B4 B5 H5 124.6(16) . . ?
B9 B5 H5 124.2(16) . . ?
B6 B5 H5 120.7(17) . . ?
B3 B5 H5 122.2(17) . . ?
C2 B6 C1 53.8(2) . . ?
C2 B6 B7 59.0(2) . . ?
C1 B6 B7 102.1(3) . . ?
C2 B6 B9 103.1(3) . . ?
C1 B6 B9 102.6(3) . . ?
B7 B6 B9 59.6(3) . . ?
C2 B6 B5 103.4(3) . . ?
C1 B6 B5 59.3(3) . . ?
B7 B6 B5 108.2(3) . . ?
B9 B6 B5 59.8(3) . . ?
C2 B6 H6 123.7(18) . . ?
C1 B6 H6 120.0(18) . . ?
B7 B6 H6 127.7(19) . . ?
B9 B6 H6 129.1(18) . . ?
B5 B6 H6 119.0(18) . . ?
C2 B7 B9 104.3(3) . . ?
C2 B7 B8 101.3(3) . . ?
B9 B7 B8 61.0(3) . . ?
C2 B7 B6 59.6(2) . . ?
B9 B7 B6 60.6(3) . . ?
B8 B7 B6 108.7(3) . . ?
C2 B7 B1 54.3(2) . . ?
B9 B7 B1 108.5(3) . . ?
B8 B7 B1 60.3(3) . . ?
B6 B7 B1 106.3(3) . . ?
C2 B7 H7 120.5(16) . . ?
B9 B7 H7 127.0(16) . . ?
B8 B7 H7 127.4(16) . . ?
B6 B7 H7 119.2(16) . . ?
B1 B7 H7 119.8(17) . . ?
B7 B8 B9 59.5(3) . . ?
B7 B8 B1 61.3(3) . . ?
B9 B8 B1 108.1(3) . . ?
B7 B8 B2 110.9(4) . . ?
B9 B8 B2 109.3(3) . . ?
B1 B8 B2 60.8(3) . . ?
B7 B8 B4 107.4(3) . . ?
B9 B8 B4 59.7(3) . . ?
B1 B8 B4 107.0(3) . . ?
B2 B8 B4 60.0(3) . . ?
B7 B8 H8 122.8(18) . . ?
B9 B8 H8 122.3(18) . . ?
B1 B8 H8 122.3(18) . . ?
B2 B8 H8 118.3(18) . . ?
B4 B8 H8 121.2(18) . . ?
B7 B9 B5 108.7(3) . . ?
B7 B9 B6 59.8(3) . . ?
B5 B9 B6 60.3(3) . . ?
B7 B9 B8 59.5(3) . . ?
B5 B9 B8 108.3(3) . . ?
B6 B9 B8 106.9(3) . . ?
B7 B9 B4 108.6(3) . . ?
B5 B9 B4 59.1(3) . . ?
B6 B9 B4 107.0(3) . . ?
B8 B9 B4 61.1(3) . . ?
B7 B9 H9 123.7(16) . . ?
B5 B9 H9 118.5(16) . . ?
B6 B9 H9 121.4(16) . . ?
B8 B9 H9 124.3(16) . . ?
B4 B9 H9 120.9(16) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        20.81
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.036

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.

# Attachment '2_MOD.cif'

#data_New_Global_Publ_Block

data_2
_database_code_depnum_ccdc_archive 'CCDC 649998'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H30 B9 N'
_chemical_formula_sum            'C13 H30 B9 N'
_chemical_formula_weight         297.67

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1 '
_symmetry_space_group_name_Hall  'C -2yc '
_symmetry_int_tables_number      9

_chemical_absolute_configuration syn
# Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
#
# rm : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration.
# ad : absolute configuration established by anomalous dispersion effects
# in diffraction measurements on the crystal.
# rmad : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration and confirmed by anomalous dispersion
# effects in diffraction measurements on the crystal.
# syn : absolute configuration has not been established by anomalous
# dispersion effects in diffraction measurements on the crystal.
# The enantiomer has been assigned by reference to an unchanging
# chiral centre in the synthetic procedure.
# unk : absolute configuration is unknown, there being no firm chemical
# evidence for its assignment to hand and it having not been
# established by anomalous dispersion effects in diffraction
# measurements on the crystal. An arbitrary choice of enantiomer
# has been made.
# . : inapplicable.
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.1828(14)
_cell_length_b                   31.617(6)
_cell_length_c                   8.3874(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.45(3)
_cell_angle_gamma                90.00
_cell_volume                     1892.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      20.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_T_max  0.9984

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            4629
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         20.94
_reflns_number_total             963
_reflns_number_gt                717
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         963
_refine_ls_number_parameters     242
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.123
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1477(9) 0.08610(17) 0.6508(7) 0.0327(15) Uani 1 1 d . . .
C1 C -0.4652(13) 0.1435(3) 1.0445(10) 0.052(3) Uani 1 1 d . . .
H1 H -0.570(11) 0.161(2) 0.988(9) 0.062 Uiso 1 1 d . . .
C2 C -0.3770(12) 0.1587(3) 1.2127(8) 0.044(2) Uani 1 1 d . . .
H2 H -0.399(11) 0.182(2) 1.238(9) 0.052 Uiso 1 1 d . . .
C3 C 0.0149(10) 0.0617(3) 0.7067(9) 0.036(2) Uani 1 1 d . . .
H3A H -0.0879 0.0748 0.7491 0.043 Uiso 1 1 calc R . .
C4 C 0.0256(11) 0.0188(2) 0.7034(9) 0.040(2) Uani 1 1 d . . .
H4A H -0.0701 0.0023 0.7423 0.048 Uiso 1 1 calc R . .
C5 C 0.1743(12) -0.0010(2) 0.6440(10) 0.0408(18) Uani 1 1 d . . .
H5A H 0.1841 -0.0309 0.6411 0.049 Uiso 1 1 calc R . .
C6 C 0.3075(11) 0.0247(2) 0.5893(8) 0.042(2) Uani 1 1 d . . .
H6A H 0.4124 0.0122 0.5480 0.050 Uiso 1 1 calc R . .
C7 C 0.2931(10) 0.0675(3) 0.5929(8) 0.036(2) Uani 1 1 d . . .
H7A H 0.3875 0.0844 0.5538 0.043 Uiso 1 1 calc R . .
C8 C 0.1199(11) 0.1334(2) 0.6604(10) 0.047(2) Uani 1 1 d . . .
H8A H 0.0030 0.1409 0.5923 0.057 Uiso 1 1 calc R . .
H8C H 0.1022 0.1408 0.7724 0.057 Uiso 1 1 calc R . .
C9 C 0.2734(11) 0.1594(2) 0.6109(8) 0.043(2) Uani 1 1 d . . .
H9A H 0.2900 0.1531 0.4978 0.052 Uiso 1 1 calc R . .
H9C H 0.3914 0.1522 0.6779 0.052 Uiso 1 1 calc R . .
C10 C 0.2326(11) 0.2068(2) 0.6281(9) 0.047(2) Uani 1 1 d . . .
H10A H 0.2228 0.2133 0.7423 0.057 Uiso 1 1 calc R . .
H10B H 0.1105 0.2135 0.5664 0.057 Uiso 1 1 calc R . .
C11 C 0.3852(13) 0.2349(2) 0.5681(10) 0.058(3) Uani 1 1 d . . .
H11A H 0.4022 0.2266 0.4569 0.069 Uiso 1 1 calc R . .
H11B H 0.3419 0.2647 0.5657 0.069 Uiso 1 1 calc R . .
C12 C 0.5709(13) 0.2323(3) 0.6690(11) 0.063(3) Uani 1 1 d . . .
H12A H 0.6143 0.2026 0.6719 0.075 Uiso 1 1 calc R . .
H12B H 0.5544 0.2408 0.7802 0.075 Uiso 1 1 calc R . .
C13 C 0.7211(11) 0.2601(3) 0.6084(10) 0.065(3) Uani 1 1 d . . .
H13A H 0.8382 0.2572 0.6798 0.097 Uiso 1 1 calc R . .
H13B H 0.6802 0.2897 0.6068 0.097 Uiso 1 1 calc R . .
H13C H 0.7416 0.2514 0.4997 0.097 Uiso 1 1 calc R . .
B1 B -0.1616(17) 0.1476(3) 1.2415(13) 0.044(3) Uani 1 1 d . . .
H1B H -0.092(12) 0.163(3) 1.296(9) 0.053 Uiso 1 1 d . . .
B2 B -0.1043(14) 0.1187(3) 1.0703(11) 0.041(3) Uani 1 1 d . . .
H2B H 0.009(11) 0.1119(19) 1.029(9) 0.049 Uiso 1 1 d . . .
B3 B -0.3230(12) 0.1191(2) 0.9433(12) 0.032(2) Uani 1 1 d . . .
H3B H -0.329(8) 0.1185(17) 0.822(9) 0.039 Uiso 1 1 d . . .
B4 B -0.5302(13) 0.1180(3) 1.2109(11) 0.049(3) Uani 1 1 d . . .
H4B H -0.689(10) 0.1197(19) 1.249(9) 0.059 Uiso 1 1 d . . .
B5 B -0.4913(14) 0.0899(3) 1.0366(12) 0.044(3) Uani 1 1 d . . .
H5B H -0.592(11) 0.076(2) 0.972(8) 0.053 Uiso 1 1 d . . .
B6 B -0.2552(12) 0.0739(3) 1.0577(11) 0.037(3) Uani 1 1 d . . .
H6B H -0.207(9) 0.0432(19) 1.013(7) 0.045 Uiso 1 1 d . . .
B7 B -0.1493(13) 0.0918(3) 1.2485(10) 0.033(2) Uani 1 1 d . . .
H7B H -0.051(10) 0.074(2) 1.315(8) 0.039 Uiso 1 1 d . . .
B8 B -0.3239(12) 0.1184(3) 1.3426(12) 0.042(3) Uani 1 1 d . . .
H8B H -0.324(9) 0.1218(19) 1.478(8) 0.050 Uiso 1 1 d . . .
B9 B -0.3833(13) 0.0732(3) 1.2277(10) 0.038(2) Uani 1 1 d . . .
H9B H -0.399(9) 0.047(2) 1.288(8) 0.046 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.030(4) 0.037(4) 0.029(3) -0.001(3) -0.003(3) -0.002(4)
C1 0.055(7) 0.067(7) 0.034(6) 0.007(4) 0.011(5) 0.023(5)
C2 0.056(7) 0.044(5) 0.030(6) -0.011(4) 0.002(4) 0.013(5)
C3 0.029(5) 0.049(6) 0.031(5) -0.005(4) 0.008(4) 0.001(4)
C4 0.045(6) 0.041(5) 0.037(5) 0.000(4) 0.019(4) -0.019(5)
C5 0.038(5) 0.039(4) 0.048(4) 0.000(5) 0.017(4) 0.003(5)
C6 0.038(6) 0.043(6) 0.044(6) 0.008(4) 0.006(4) 0.002(5)
C7 0.027(5) 0.046(5) 0.038(5) 0.010(4) 0.012(4) 0.004(4)
C8 0.048(7) 0.046(5) 0.049(5) 0.002(4) 0.010(4) 0.003(5)
C9 0.038(6) 0.053(5) 0.039(5) 0.001(4) 0.011(4) -0.005(5)
C10 0.041(6) 0.039(4) 0.059(6) -0.008(4) -0.007(5) -0.006(4)
C11 0.075(8) 0.044(5) 0.053(6) 0.002(4) 0.001(5) -0.001(5)
C12 0.052(7) 0.059(6) 0.074(6) 0.003(5) -0.004(5) -0.004(5)
C13 0.060(7) 0.074(6) 0.060(7) -0.004(5) 0.005(5) -0.027(6)
B1 0.049(9) 0.042(7) 0.041(7) -0.006(5) 0.000(5) -0.005(5)
B2 0.027(6) 0.060(6) 0.038(7) -0.008(5) 0.017(5) -0.002(5)
B3 0.033(6) 0.042(6) 0.023(6) 0.001(4) 0.009(5) 0.010(4)
B4 0.032(7) 0.098(9) 0.019(7) -0.006(5) 0.005(5) 0.001(6)
B5 0.035(7) 0.062(7) 0.036(7) -0.010(5) 0.005(5) -0.012(6)
B6 0.030(7) 0.036(5) 0.047(7) -0.001(5) 0.010(5) 0.010(5)
B7 0.033(6) 0.040(5) 0.027(6) 0.000(4) 0.009(5) 0.006(5)
B8 0.022(6) 0.063(7) 0.043(7) -0.009(5) 0.014(5) -0.003(5)
B9 0.046(7) 0.055(6) 0.012(5) 0.003(4) -0.009(5) -0.003(5)

_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 C7 1.337(8) . yes
N1 C3 1.350(9) . yes
N1 C8 1.511(9) . yes
C1 C2 1.556(12) . ?
C1 B3 1.598(11) . ?
C1 B5 1.706(14) . ?
C1 B4 1.720(12) . ?
C1 H1 1.02(8) . ?
C2 B1 1.578(15) . ?
C2 B8 1.691(13) . ?
C2 B4 1.692(13) . ?
C2 H2 0.79(7) . ?
C3 C4 1.361(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.358(10) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.472(9) . ?
C8 H8A 0.9900 . ?
C8 H8C 0.9900 . ?
C9 C10 1.537(9) . ?
C9 H9A 0.9900 . ?
C9 H9C 0.9900 . ?
C10 C11 1.540(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.499(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 B7 1.765(14) . ?
B1 B8 1.776(14) . ?
B1 B2 1.788(13) . ?
B1 H1B 0.80(8) . ?
B2 B6 1.779(13) . ?
B2 B7 1.779(12) . ?
B2 B3 1.796(14) . ?
B2 H2B 0.94(7) . ?
B3 B6 1.759(13) . ?
B3 B5 1.772(13) . ?
B3 H3B 1.02(7) . ?
B4 B8 1.746(14) . ?
B4 B5 1.760(13) . ?
B4 B9 1.764(14) . ?
B4 H4B 1.22(7) . ?
B5 B6 1.759(14) . ?
B5 B9 1.780(14) . ?
B5 H5B 0.96(7) . ?
B6 B9 1.782(11) . ?
B6 B7 1.785(14) . ?
B6 H6B 1.11(6) . ?
B7 B8 1.767(12) . ?
B7 B9 1.771(13) . ?
B7 H7B 1.01(7) . ?
B8 B9 1.750(14) . ?
B8 H8B 1.14(7) . ?
B9 H9B 0.99(6) . ?

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
C7 N1 C3 119.1(5) . . yes
C7 N1 C8 124.6(6) . . yes
C3 N1 C8 116.3(6) . . yes
C2 C1 B3 114.3(8) . . ?
C2 C1 B5 112.0(7) . . ?
B3 C1 B5 64.8(5) . . ?
C2 C1 B4 61.9(5) . . ?
B3 C1 B4 117.0(7) . . ?
B5 C1 B4 61.8(5) . . ?
C2 C1 H1 117(5) . . ?
B3 C1 H1 120(4) . . ?
B5 C1 H1 118(5) . . ?
B4 C1 H1 113(4) . . ?
C1 C2 B1 111.3(7) . . ?
C1 C2 B8 113.0(7) . . ?
B1 C2 B8 65.7(6) . . ?
C1 C2 B4 63.8(5) . . ?
B1 C2 B4 117.3(7) . . ?
B8 C2 B4 62.1(5) . . ?
C1 C2 H2 117(6) . . ?
B1 C2 H2 113(6) . . ?
B8 C2 H2 125(5) . . ?
B4 C2 H2 124(6) . . ?
N1 C3 C4 121.2(6) . . ?
N1 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 116.8(6) . . ?
C6 C5 H5A 121.6 . . ?
C4 C5 H5A 121.6 . . ?
C7 C6 C5 121.6(7) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
N1 C7 C6 120.8(7) . . ?
N1 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 N1 115.5(6) . . ?
C9 C8 H8A 108.4 . . ?
N1 C8 H8A 108.4 . . ?
C9 C8 H8C 108.4 . . ?
N1 C8 H8C 108.4 . . ?
H8A C8 H8C 107.5 . . ?
C8 C9 C10 111.2(6) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9C 109.4 . . ?
C10 C9 H9C 109.4 . . ?
H9A C9 H9C 108.0 . . ?
C9 C10 C11 112.5(6) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 113.9(6) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.5(7) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
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 . . ?
C2 B1 B7 105.7(7) . . ?
C2 B1 B8 60.2(6) . . ?
B7 B1 B8 59.9(5) . . ?
C2 B1 B2 107.5(8) . . ?
B7 B1 B2 60.1(5) . . ?
B8 B1 B2 109.9(7) . . ?
C2 B1 H1B 120(6) . . ?
B7 B1 H1B 124(7) . . ?
B8 B1 H1B 116(6) . . ?
B2 B1 H1B 126(6) . . ?
B6 B2 B7 60.2(5) . . ?
B6 B2 B1 105.1(6) . . ?
B7 B2 B1 59.3(5) . . ?
B6 B2 B3 59.0(5) . . ?
B7 B2 B3 105.8(6) . . ?
B1 B2 B3 102.0(7) . . ?
B6 B2 H2B 110(4) . . ?
B7 B2 H2B 116(4) . . ?
B1 B2 H2B 134(5) . . ?
B3 B2 H2B 121(5) . . ?
C1 B3 B6 104.9(6) . . ?
C1 B3 B5 60.6(5) . . ?
B6 B3 B5 59.8(5) . . ?
C1 B3 B2 104.9(7) . . ?
B6 B3 B2 60.0(5) . . ?
B5 B3 B2 109.2(7) . . ?
C1 B3 H3B 126(3) . . ?
B6 B3 H3B 121(3) . . ?
B5 B3 H3B 119(3) . . ?
B2 B3 H3B 122(3) . . ?
C2 B4 C1 54.2(5) . . ?
C2 B4 B8 58.9(5) . . ?
C1 B4 B8 102.8(7) . . ?
C2 B4 B5 103.1(6) . . ?
C1 B4 B5 58.7(6) . . ?
B8 B4 B5 109.0(7) . . ?
C2 B4 B9 103.1(7) . . ?
C1 B4 B9 103.1(6) . . ?
B8 B4 B9 59.8(5) . . ?
B5 B4 B9 60.7(6) . . ?
C2 B4 H4B 126(3) . . ?
C1 B4 H4B 123(3) . . ?
B8 B4 H4B 126(4) . . ?
B5 B4 H4B 119(4) . . ?
B9 B4 H4B 126(3) . . ?
C1 B5 B6 100.4(6) . . ?
C1 B5 B4 59.5(5) . . ?
B6 B5 B4 107.7(8) . . ?
C1 B5 B3 54.7(5) . . ?
B6 B5 B3 59.8(5) . . ?
B4 B5 B3 106.4(7) . . ?
C1 B5 B9 103.0(7) . . ?
B6 B5 B9 60.4(6) . . ?
B4 B5 B9 59.8(6) . . ?
B3 B5 B9 107.6(7) . . ?
C1 B5 H5B 123(4) . . ?
B6 B5 H5B 126(5) . . ?
B4 B5 H5B 121(4) . . ?
B3 B5 H5B 120(4) . . ?
B9 B5 H5B 127(4) . . ?
B5 B6 B3 60.5(5) . . ?
B5 B6 B2 110.6(7) . . ?
B3 B6 B2 61.0(5) . . ?
B5 B6 B9 60.4(5) . . ?
B3 B6 B9 108.1(6) . . ?
B2 B6 B9 109.2(7) . . ?
B5 B6 B7 107.9(6) . . ?
B3 B6 B7 107.1(6) . . ?
B2 B6 B7 59.9(5) . . ?
B9 B6 B7 59.5(5) . . ?
B5 B6 H6B 123(4) . . ?
B3 B6 H6B 127(3) . . ?
B2 B6 H6B 120(3) . . ?
B9 B6 H6B 118(3) . . ?
B7 B6 H6B 118(3) . . ?
B1 B7 B8 60.4(6) . . ?
B1 B7 B9 106.6(7) . . ?
B8 B7 B9 59.3(5) . . ?
B1 B7 B2 60.6(5) . . ?
B8 B7 B2 110.7(7) . . ?
B9 B7 B2 109.6(7) . . ?
B1 B7 B6 105.8(7) . . ?
B8 B7 B6 107.4(7) . . ?
B9 B7 B6 60.1(5) . . ?
B2 B7 B6 59.9(5) . . ?
B1 B7 H7B 126(4) . . ?
B8 B7 H7B 120(4) . . ?
B9 B7 H7B 118(4) . . ?
B2 B7 H7B 123(4) . . ?
B6 B7 H7B 121(4) . . ?
C2 B8 B4 58.9(6) . . ?
C2 B8 B9 103.7(7) . . ?
B4 B8 B9 60.6(6) . . ?
C2 B8 B7 100.9(6) . . ?
B4 B8 B7 108.0(7) . . ?
B9 B8 B7 60.5(5) . . ?
C2 B8 B1 54.1(6) . . ?
B4 B8 B1 104.9(8) . . ?
B9 B8 B1 107.1(7) . . ?
B7 B8 B1 59.8(5) . . ?
C2 B8 H8B 123(3) . . ?
B4 B8 H8B 122(3) . . ?
B9 B8 H8B 127(3) . . ?
B7 B8 H8B 125(3) . . ?
B1 B8 H8B 120(3) . . ?
B8 B9 B4 59.6(5) . . ?
B8 B9 B7 60.2(5) . . ?
B4 B9 B7 107.0(7) . . ?
B8 B9 B5 107.9(7) . . ?
B4 B9 B5 59.6(5) . . ?
B7 B9 B5 107.6(6) . . ?
B8 B9 B6 108.3(7) . . ?
B4 B9 B6 106.5(7) . . ?
B7 B9 B6 60.3(5) . . ?
B5 B9 B6 59.2(5) . . ?
B8 B9 H9B 117(4) . . ?
B4 B9 H9B 128(4) . . ?
B7 B9 H9B 113(4) . . ?
B5 B9 H9B 130(4) . . ?
B6 B9 H9B 121(4) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        20.94
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.038

# Attachment 'Larsen07_new.cif'

data_larsen01
_database_code_depnum_ccdc_archive 'CCDC 651142'

#data_New_Global_Publ_Block

_audit_creation_method           
;
manual editing of the CIF file
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007.
;

_publ_section_synopsis           .

_publ_section_abstract           
;
(type here to add abstract)
;

_publ_section_comment            
;
(type here to add)
;

_publ_section_references         
;
Allen, F. H. (2002). <i>Acta Cryst.</i> B<b>58</b>, 380--388.

Bruker-AXS. (2003). <i>SADABS</i> (Version 2.05), <i>SAINT</i> (Version 6.22),
<i>SHELXTL</i> (Version 6.10), and <i>SMART</i> (Version 5.622). Bruker-AXS
Inc., Madison, WI, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F.,
McCabe, P., Pearson, J. & Taylor, R. (2002). <i>Acta Cryst.</i> B<b>58</b>,
389--397.

Cremer, D. & Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i> <b>97</b>,
1358--1367.

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A.,
Cheeseman, J. R., Montgomery, J. A. Jr, Vreven, T., Kudin, K. N., Burant, J.
C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., <i>et
al.</i> (2004). Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT,
USA.
;

_publ_section_acknowledgements   
;
We thank the National Science Foundation for financial support.

The manuscript was prepared with the beta test version 1.0.0. of program
<i>publCIF</i> to be released by the IUCr and Ilia A. Guzei's program
<i>modiCIFer</i> to be released by University of Wisconsin-Madison.
;

_publ_section_figure_captions    
;
Figure 1. Molecular structure of (I). The thermal ellipsoids are shown at 50%
probability level.
;

_publ_section_exptl_prep         
;

;

_publ_section_exptl_refinement   
;
All H-atoms were placed in idealized locations and refined as riding with
appropriate thermal displacement coefficients <i>U</i>~iso~(H) = 1.2 or 1.5
times <i>U</i>~eq~(bearing atom).

Default effective <i>X</i>---H distances for T = -173.0 C

AFIX m = C1 C2 C3 C4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(<i>X</i>---H) = 1.00 0.99
0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95
;

#3. data

_chemical_name_systematic        ?

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H26 B11 N'
_chemical_formula_sum            'C10 H26 B11 N'
_chemical_formula_weight         279.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
_symmetry_int_tables_number      19

_chemical_absolute_configuration syn
# Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
#
# rm : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration.
# ad : absolute configuration established by anomalous dispersion effects
# in diffraction measurements on the crystal.
# rmad : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration and confirmed by anomalous dispersion
# effects in diffraction measurements on the crystal.
# syn : absolute configuration has not been established by anomalous
# dispersion effects in diffraction measurements on the crystal.
# The enantiomer has been assigned by reference to an unchanging
# chiral centre in the synthetic procedure.
# unk : absolute configuration is unknown, there being no firm chemical
# evidence for its assignment to hand and it having not been
# established by anomalous dispersion effects in diffraction
# measurements on the crystal. An arbitrary choice of enantiomer
# has been made.
# . : inapplicable.
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4426(7)
_cell_length_b                   10.6450(8)
_cell_length_c                   34.386(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3456.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17646
_cell_measurement_theta_min      2.2367
_cell_measurement_theta_max      26.3641

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_T_max  0.9933

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28933
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4001
_reflns_number_gt                3813
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4001
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.60370(15) 0.36409(12) 0.87925(4) 0.0202(3) Uani 1 1 d . . .
C1 C 0.49934(18) 0.83019(17) 0.97654(5) 0.0230(3) Uani 1 1 d . . .
H1 H 0.444(2) 0.809(2) 0.9980(6) 0.030(6) Uiso 1 1 d . . .
C2 C 0.68694(19) 0.26753(16) 0.86776(5) 0.0225(3) Uani 1 1 d . . .
H2B H 0.683(2) 0.199(2) 0.8822(6) 0.026(5) Uiso 1 1 d . . .
C3 C 0.77213(19) 0.27921(18) 0.83562(5) 0.0264(4) Uani 1 1 d . . .
H3B H 0.832(3) 0.208(2) 0.8293(6) 0.034(6) Uiso 1 1 d . . .
C4 C 0.7715(2) 0.3909(2) 0.81512(5) 0.0303(4) Uani 1 1 d . . .
H4B H 0.829(3) 0.400(2) 0.7923(7) 0.040(6) Uiso 1 1 d . . .
C5 C 0.6865(2) 0.48859(17) 0.82739(5) 0.0287(4) Uani 1 1 d . . .
H5B H 0.685(3) 0.563(2) 0.8150(7) 0.045(7) Uiso 1 1 d . . .
C6 C 0.60347(19) 0.47307(16) 0.85968(5) 0.0242(4) Uani 1 1 d . . .
H6B H 0.538(3) 0.532(2) 0.8683(6) 0.032(6) Uiso 1 1 d . . .
C7 C 0.5151(2) 0.34990(19) 0.91488(5) 0.0280(4) Uani 1 1 d . . .
H7B H 0.443(3) 0.396(2) 0.9125(6) 0.027(5) Uiso 1 1 d . . .
H7C H 0.477(2) 0.264(2) 0.9138(6) 0.031(5) Uiso 1 1 d . . .
C8 C 0.5973(2) 0.37643(16) 0.95181(5) 0.0241(4) Uani 1 1 d . . .
H8B H 0.675(2) 0.317(2) 0.9558(6) 0.029(5) Uiso 1 1 d . . .
H8C H 0.645(2) 0.4571(19) 0.9511(5) 0.017(4) Uiso 1 1 d . . .
C9 C 0.5000(2) 0.36746(18) 0.98741(5) 0.0290(4) Uani 1 1 d . . .
H9B H 0.447(3) 0.286(2) 0.9874(6) 0.035(6) Uiso 1 1 d . . .
H9C H 0.426(3) 0.434(2) 0.9852(7) 0.044(7) Uiso 1 1 d . . .
C10 C 0.5801(2) 0.3805(2) 1.02545(6) 0.0385(5) Uani 1 1 d . . .
H10B H 0.519(3) 0.375(2) 1.0475(7) 0.036(6) Uiso 1 1 d . . .
H10C H 0.654(3) 0.313(3) 1.0277(8) 0.064(9) Uiso 1 1 d . . .
H10D H 0.633(3) 0.465(3) 1.0266(7) 0.049(7) Uiso 1 1 d . . .
B2 B 0.5025(2) 0.98367(19) 0.96260(6) 0.0256(4) Uani 1 1 d . . .
H2 H 0.445(3) 1.053(3) 0.9788(8) 0.056(8) Uiso 1 1 d . . .
B3 B 0.4143(2) 0.86740(18) 0.93436(6) 0.0224(4) Uani 1 1 d . . .
H3 H 0.296(3) 0.860(2) 0.9332(6) 0.033(6) Uiso 1 1 d . . .
B4 B 0.5091(2) 0.72470(17) 0.93951(6) 0.0225(4) Uani 1 1 d . . .
H4 H 0.446(2) 0.639(2) 0.9412(6) 0.027(5) Uiso 1 1 d . . .
B5 B 0.6556(2) 0.75204(18) 0.97083(6) 0.0223(4) Uani 1 1 d . . .
H5 H 0.685(3) 0.687(2) 0.9915(6) 0.039(6) Uiso 1 1 d . . .
B6 B 0.6516(2) 0.91239(19) 0.98516(5) 0.0223(4) Uani 1 1 d . . .
H6 H 0.678(2) 0.9371(19) 1.0139(6) 0.026(5) Uiso 1 1 d . . .
B7 B 0.76924(19) 0.86199(17) 0.94823(5) 0.0184(3) Uani 1 1 d . . .
H7 H 0.886(3) 0.860(2) 0.9529(6) 0.034(6) Uiso 1 1 d . . .
B8 B 0.6808(2) 0.74574(18) 0.91994(6) 0.0234(4) Uani 1 1 d . . .
H8 H 0.733(3) 0.672(2) 0.9073(7) 0.040(6) Uiso 1 1 d . . .
B9 B 0.5311(2) 0.81669(19) 0.89722(5) 0.0232(4) Uani 1 1 d . . .
H9 H 0.489(3) 0.786(2) 0.8688(6) 0.036(6) Uiso 1 1 d . . .
B10 B 0.5269(2) 0.97769(18) 0.91166(6) 0.0244(4) Uani 1 1 d . . .
H10 H 0.485(3) 1.051(2) 0.8925(7) 0.045(7) Uiso 1 1 d . . .
B11 B 0.6746(2) 1.00554(18) 0.94298(5) 0.0220(4) Uani 1 1 d . . .
H11 H 0.730(3) 1.092(2) 0.9451(7) 0.042(6) Uiso 1 1 d . . .
B12 B 0.6925(2) 0.9030(2) 0.90262(5) 0.0233(4) Uani 1 1 d . . .
H12 H 0.761(2) 0.931(2) 0.8770(6) 0.032(6) Uiso 1 1 d . . .
N1A N 0.10943(15) 0.79796(14) 0.85614(4) 0.0216(3) Uani 1 1 d . . .
C1A C 0.68058(18) 0.93989(15) 0.78625(4) 0.0194(3) Uani 1 1 d . . .
H1A H 0.641(2) 0.9690(19) 0.8103(6) 0.023(5) Uiso 1 1 d . . .
C2A C 0.1997(2) 0.80489(18) 0.82590(5) 0.0259(4) Uani 1 1 d . . .
H2AA H 0.216(2) 0.727(2) 0.8137(6) 0.028(5) Uiso 1 1 d . . .
C3A C 0.2613(2) 0.91704(19) 0.81616(5) 0.0291(4) Uani 1 1 d . . .
H3AA H 0.323(3) 0.916(2) 0.7921(7) 0.039(6) Uiso 1 1 d . . .
C4A C 0.2308(2) 1.02286(18) 0.83762(5) 0.0293(4) Uani 1 1 d . . .
H4AA H 0.268(2) 1.101(2) 0.8315(6) 0.031(5) Uiso 1 1 d . . .
C5A C 0.1377(2) 1.01420(19) 0.86845(5) 0.0317(4) Uani 1 1 d . . .
H5AA H 0.112(3) 1.086(3) 0.8835(7) 0.046(7) Uiso 1 1 d . . .
C6A C 0.0784(2) 0.9007(2) 0.87729(5) 0.0284(4) Uani 1 1 d . . .
H6AA H 0.012(2) 0.8861(19) 0.8983(6) 0.022(5) Uiso 1 1 d . . .
C7A C 0.0524(2) 0.6725(2) 0.86722(5) 0.0312(4) Uani 1 1 d . . .
H7AA H -0.031(2) 0.693(2) 0.8767(6) 0.025(5) Uiso 1 1 d . . .
H7AB H 0.052(3) 0.619(2) 0.8443(7) 0.047(7) Uiso 1 1 d . . .
C8A C 0.1471(2) 0.61005(18) 0.89718(5) 0.0275(4) Uani 1 1 d . . .
H8AA H 0.248(3) 0.613(2) 0.8875(6) 0.037(6) Uiso 1 1 d . . .
H8AB H 0.139(3) 0.659(2) 0.9219(7) 0.036(6) Uiso 1 1 d . . .
C9A C 0.1128(2) 0.47201(18) 0.90418(6) 0.0296(4) Uani 1 1 d . . .
H9AA H 0.117(3) 0.420(2) 0.8786(8) 0.050(7) Uiso 1 1 d . . .
H9AB H 0.162(3) 0.414(3) 0.9238(8) 0.064(9) Uiso 1 1 d . . .
C10A C -0.0366(2) 0.4496(2) 0.91898(6) 0.0331(4) Uani 1 1 d . . .
H10E H -0.053(3) 0.359(3) 0.9254(7) 0.047(7) Uiso 1 1 d . . .
H10F H -0.050(3) 0.503(3) 0.9446(8) 0.061(8) Uiso 1 1 d . . .
H10G H -0.102(3) 0.480(3) 0.8983(7) 0.048(7) Uiso 1 1 d . . .
B2A B 0.7293(2) 1.04686(17) 0.75181(5) 0.0194(4) Uani 1 1 d . . .
H2A H 0.710(2) 1.1426(19) 0.7571(5) 0.022(5) Uiso 1 1 d . . .
B3A B 0.58195(19) 0.94580(17) 0.74473(5) 0.0182(3) Uani 1 1 d . . .
H3A H 0.480(3) 0.985(2) 0.7457(6) 0.031(5) Uiso 1 1 d . . .
B4A B 0.6184(2) 0.80016(18) 0.76837(5) 0.0191(3) Uani 1 1 d . . .
H4A H 0.534(2) 0.7542(19) 0.7841(5) 0.025(5) Uiso 1 1 d . . .
B5A B 0.7890(2) 0.81220(17) 0.78985(5) 0.0202(4) Uani 1 1 d . . .
H5A H 0.805(2) 0.774(2) 0.8181(6) 0.030(6) Uiso 1 1 d . . .
B6A B 0.8580(2) 0.96398(18) 0.77974(5) 0.0205(4) Uani 1 1 d . . .
H6A H 0.921(2) 1.013(2) 0.8021(6) 0.027(5) Uiso 1 1 d . . .
B7A B 0.91526(19) 0.83196(18) 0.75240(5) 0.0197(4) Uani 1 1 d . . .
H7A H 1.020(3) 0.794(2) 0.7556(6) 0.033(6) Uiso 1 1 d . . .
B8A B 0.7669(2) 0.73059(16) 0.74540(5) 0.0187(3) Uani 1 1 d . . .
H8A H 0.775(2) 0.6300(19) 0.7450(5) 0.022(5) Uiso 1 1 d . . .
B9A B 0.63770(19) 0.81355(17) 0.71718(5) 0.0183(3) Uani 1 1 d . . .
H9A H 0.564(3) 0.765(2) 0.6970(6) 0.038(6) Uiso 1 1 d . . .
B10A B 0.70722(19) 0.96642(17) 0.70696(5) 0.0180(3) Uani 1 1 d . . .
H10A H 0.682(2) 1.019(2) 0.6804(6) 0.026(5) Uiso 1 1 d . . .
B11A B 0.87849(19) 0.97797(17) 0.72872(5) 0.0192(3) Uani 1 1 d . . .
H11A H 0.962(2) 1.0363(19) 0.7172(5) 0.023(5) Uiso 1 1 d . . .
B12A B 0.82278(19) 0.83343(17) 0.70738(5) 0.0184(3) Uani 1 1 d . . .
H12A H 0.873(2) 0.802(2) 0.6802(6) 0.027(5) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0191(6) 0.0200(7) 0.0216(6) -0.0023(5) 0.0002(5) -0.0025(6)
C1 0.0190(7) 0.0298(8) 0.0202(7) 0.0037(7) 0.0030(6) -0.0028(7)
C2 0.0250(8) 0.0173(7) 0.0251(8) 0.0004(6) -0.0025(7) 0.0012(7)
C3 0.0226(8) 0.0307(9) 0.0259(8) -0.0080(7) -0.0006(7) 0.0007(7)
C4 0.0292(9) 0.0432(10) 0.0185(7) -0.0016(7) 0.0005(7) -0.0150(9)
C5 0.0389(10) 0.0232(8) 0.0241(8) 0.0068(7) -0.0102(8) -0.0103(8)
C6 0.0243(8) 0.0193(8) 0.0291(8) -0.0037(6) -0.0086(7) 0.0009(7)
C7 0.0254(9) 0.0302(9) 0.0286(9) -0.0060(7) 0.0082(8) -0.0050(8)
C8 0.0260(8) 0.0211(8) 0.0251(8) -0.0003(6) 0.0055(7) 0.0006(7)
C9 0.0345(10) 0.0261(9) 0.0264(8) -0.0013(7) 0.0089(8) -0.0016(8)
C10 0.0423(11) 0.0475(12) 0.0256(9) 0.0020(9) 0.0069(9) 0.0009(11)
B2 0.0233(9) 0.0231(9) 0.0303(10) -0.0068(8) -0.0001(8) 0.0023(8)
B3 0.0181(8) 0.0208(9) 0.0282(9) 0.0036(7) -0.0037(7) 0.0009(7)
B4 0.0206(8) 0.0168(8) 0.0300(9) 0.0029(7) -0.0061(7) -0.0009(7)
B5 0.0198(8) 0.0213(9) 0.0258(9) 0.0070(7) -0.0048(7) -0.0007(7)
B6 0.0216(9) 0.0293(9) 0.0161(8) -0.0022(7) -0.0002(7) -0.0028(8)
B7 0.0170(8) 0.0207(8) 0.0176(7) 0.0022(7) 0.0000(6) -0.0011(7)
B8 0.0210(9) 0.0235(9) 0.0257(9) -0.0061(7) -0.0006(7) 0.0025(8)
B9 0.0241(9) 0.0246(9) 0.0208(8) -0.0002(7) -0.0050(7) -0.0039(8)
B10 0.0245(9) 0.0203(8) 0.0285(9) 0.0057(7) -0.0103(8) -0.0021(8)
B11 0.0237(9) 0.0184(8) 0.0240(8) 0.0019(7) -0.0042(7) -0.0026(7)
B12 0.0229(9) 0.0327(10) 0.0142(7) 0.0022(7) -0.0013(7) -0.0039(8)
N1A 0.0179(6) 0.0291(7) 0.0177(6) 0.0034(6) -0.0042(5) -0.0026(6)
C1A 0.0230(8) 0.0207(8) 0.0146(7) -0.0019(6) -0.0018(6) 0.0025(7)
C2A 0.0293(9) 0.0288(9) 0.0197(7) 0.0022(7) 0.0011(7) 0.0062(8)
C3A 0.0229(8) 0.0384(10) 0.0259(8) 0.0113(7) 0.0046(7) 0.0042(8)
C4A 0.0298(9) 0.0266(9) 0.0315(9) 0.0112(7) -0.0107(8) -0.0037(8)
C5A 0.0413(10) 0.0311(9) 0.0227(8) -0.0016(7) -0.0069(8) 0.0073(9)
C6A 0.0267(9) 0.0399(10) 0.0186(7) 0.0038(7) 0.0021(7) 0.0054(8)
C7A 0.0303(10) 0.0369(10) 0.0263(9) 0.0083(8) -0.0070(8) -0.0130(9)
C8A 0.0298(9) 0.0286(9) 0.0240(8) 0.0036(7) 0.0027(7) -0.0016(8)
C9A 0.0347(10) 0.0273(9) 0.0267(9) 0.0007(7) 0.0010(8) 0.0007(8)
C10A 0.0317(10) 0.0337(10) 0.0340(9) 0.0021(8) -0.0047(8) -0.0023(8)
B2A 0.0213(9) 0.0175(8) 0.0194(8) -0.0009(6) -0.0013(7) -0.0009(7)
B3A 0.0176(8) 0.0213(8) 0.0158(7) 0.0006(7) -0.0012(6) 0.0010(7)
B4A 0.0207(8) 0.0205(8) 0.0162(7) 0.0010(7) -0.0008(7) -0.0020(7)
B5A 0.0251(9) 0.0187(8) 0.0169(8) -0.0002(7) -0.0034(7) 0.0018(7)
B6A 0.0213(9) 0.0194(8) 0.0207(8) -0.0014(7) -0.0058(7) 0.0003(7)
B7A 0.0192(8) 0.0183(8) 0.0215(8) -0.0005(7) -0.0029(7) 0.0022(7)
B8A 0.0213(8) 0.0166(8) 0.0183(7) -0.0002(6) -0.0005(7) 0.0001(7)
B9A 0.0197(8) 0.0190(8) 0.0161(7) -0.0004(6) -0.0008(6) -0.0013(7)
B10A 0.0187(8) 0.0184(8) 0.0168(7) 0.0007(7) -0.0007(6) -0.0007(7)
B11A 0.0180(8) 0.0176(8) 0.0218(8) -0.0001(7) -0.0013(7) -0.0015(7)
B12A 0.0204(8) 0.0173(8) 0.0175(7) -0.0006(7) -0.0002(7) 0.0011(7)

_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 C6 1.341(2) . yes
N1 C2 1.353(2) . yes
N1 C7 1.492(2) . yes
C1 B4 1.700(3) . yes
C1 B2 1.703(3) . yes
C1 B3 1.705(2) . yes
C1 B5 1.705(3) . yes
C1 B6 1.709(3) . yes
C1 H1 0.93(2) . ?
C2 C3 1.373(2) . ?
C2 H2B 0.89(2) . ?
C3 C4 1.382(3) . ?
C3 H3B 0.97(2) . ?
C4 C5 1.380(3) . ?
C4 H4B 0.96(2) . ?
C5 C6 1.370(3) . ?
C5 H5B 0.90(3) . ?
C6 H6B 0.93(2) . ?
C7 C8 1.515(3) . ?
C7 H7B 0.85(2) . ?
C7 H7C 0.98(2) . ?
C8 C9 1.534(2) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.97(2) . ?
C9 C10 1.517(3) . ?
C9 H9B 1.00(2) . ?
C9 H9C 1.00(3) . ?
C10 H10B 0.96(2) . ?
C10 H10C 1.01(3) . ?
C10 H10D 1.03(3) . ?
B2 B10 1.768(3) . yes
B2 B11 1.775(3) . yes
B2 B6 1.778(3) . yes
B2 B3 1.780(3) . yes
B2 H2 1.07(3) . ?
B3 B10 1.766(3) . yes
B3 B9 1.772(3) . yes
B3 B4 1.772(3) . yes
B3 H3 1.12(2) . ?
B4 B9 1.765(3) . yes
B4 B8 1.770(3) . yes
B4 B5 1.777(3) . yes
B4 H4 1.09(2) . ?
B5 B8 1.767(3) . yes
B5 B7 1.768(3) . yes
B5 B6 1.777(3) . yes
B5 H5 1.03(2) . ?
B6 B11 1.770(3) . yes
B6 B7 1.770(3) . yes
B6 H6 1.05(2) . ?
B7 B11 1.779(3) . yes
B7 B8 1.782(3) . yes
B7 B12 1.782(3) . yes
B7 H7 1.12(2) . ?
B8 B12 1.781(3) . yes
B8 B9 1.783(3) . yes
B8 H8 1.03(2) . ?
B9 B10 1.785(3) . yes
B9 B12 1.789(3) . yes
B9 H9 1.10(2) . ?
B10 B12 1.781(3) . yes
B10 B11 1.787(3) . yes
B10 H10 1.09(2) . ?
B11 B12 1.773(3) . yes
B11 H11 1.06(3) . ?
B12 H12 1.14(2) . ?
N1A C6A 1.346(2) . yes
N1A C2A 1.346(2) . yes
N1A C7A 1.490(2) . yes
C1A B3A 1.706(2) . yes
C1A B2A 1.706(2) . yes
C1A B5A 1.706(2) . yes
C1A B6A 1.710(3) . yes
C1A B4A 1.713(2) . yes
C1A H1A 0.96(2) . ?
C2A C3A 1.370(3) . ?
C2A H2AA 0.94(2) . ?
C3A C4A 1.377(3) . ?
C3A H3AA 1.01(2) . ?
C4A C5A 1.380(3) . ?
C4A H4AA 0.93(2) . ?
C5A C6A 1.366(3) . ?
C5A H5AA 0.95(3) . ?
C6A H6AA 0.97(2) . ?
C7A C8A 1.517(3) . ?
C7A H7AA 0.88(2) . ?
C7A H7AB 0.97(3) . ?
C8A C9A 1.524(3) . ?
C8A H8AA 1.01(2) . ?
C8A H8AB 1.00(2) . ?
C9A C10A 1.519(3) . ?
C9A H9AA 1.04(3) . ?
C9A H9AB 1.03(3) . ?
C10A H10E 1.00(3) . ?
C10A H10F 1.06(3) . ?
C10A H10G 1.00(3) . ?
B2A B11A 1.775(3) . yes
B2A B3A 1.776(3) . yes
B2A B10A 1.776(2) . yes
B2A B6A 1.782(3) . yes
B2A H2A 1.05(2) . ?
B3A B10A 1.770(2) . yes
B3A B9A 1.777(3) . yes
B3A B4A 1.784(3) . yes
B3A H3A 1.05(2) . ?
B4A B8A 1.772(3) . yes
B4A B9A 1.775(2) . yes
B4A B5A 1.777(3) . yes
B4A H4A 1.08(2) . ?
B5A B7A 1.767(3) . yes
B5A B8A 1.771(2) . yes
B5A B6A 1.776(3) . yes
B5A H5A 1.07(2) . ?
B6A B11A 1.771(3) . yes
B6A B7A 1.775(3) . yes
B6A H6A 1.10(2) . ?
B7A B12A 1.777(2) . yes
B7A B8A 1.784(3) . yes
B7A B11A 1.789(3) . yes
B7A H7A 1.08(2) . ?
B8A B12A 1.785(2) . yes
B8A B9A 1.792(3) . yes
B8A H8A 1.07(2) . ?
B9A B10A 1.790(3) . yes
B9A B12A 1.792(3) . yes
B9A H9A 1.11(2) . ?
B10A B11A 1.786(3) . yes
B10A B12A 1.787(3) . yes
B10A H10A 1.10(2) . ?
B11A B12A 1.784(2) . yes
B11A H11A 1.08(2) . ?
B12A H12A 1.10(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
C6 N1 C2 120.78(15) . . yes
C6 N1 C7 119.92(15) . . yes
C2 N1 C7 119.27(14) . . yes
B4 C1 B2 114.95(13) . . ?
B4 C1 B3 62.72(11) . . ?
B2 C1 B3 62.99(11) . . ?
B4 C1 B5 62.92(11) . . ?
B2 C1 B5 114.86(14) . . ?
B3 C1 B5 115.03(13) . . ?
B4 C1 B6 115.00(13) . . ?
B2 C1 B6 62.79(12) . . ?
B3 C1 B6 115.15(13) . . ?
B5 C1 B6 62.73(11) . . ?
B4 C1 H1 117.5(14) . . ?
B2 C1 H1 118.0(14) . . ?
B3 C1 H1 118.0(14) . . ?
B5 C1 H1 117.0(14) . . ?
B6 C1 H1 117.2(14) . . ?
N1 C2 C3 120.45(16) . . ?
N1 C2 H2B 116.3(14) . . ?
C3 C2 H2B 123.2(14) . . ?
C2 C3 C4 119.08(17) . . ?
C2 C3 H3B 116.7(13) . . ?
C4 C3 H3B 124.2(13) . . ?
C5 C4 C3 119.66(16) . . ?
C5 C4 H4B 120.5(15) . . ?
C3 C4 H4B 119.9(15) . . ?
C6 C5 C4 119.35(16) . . ?
C6 C5 H5B 118.6(17) . . ?
C4 C5 H5B 122.0(17) . . ?
N1 C6 C5 120.68(17) . . ?
N1 C6 H6B 115.4(14) . . ?
C5 C6 H6B 123.7(14) . . ?
N1 C7 C8 112.45(14) . . ?
N1 C7 H7B 108.3(15) . . ?
C8 C7 H7B 112.9(15) . . ?
N1 C7 H7C 105.6(12) . . ?
C8 C7 H7C 113.0(12) . . ?
H7B C7 H7C 104(2) . . ?
C7 C8 C9 110.51(15) . . ?
C7 C8 H8B 112.5(13) . . ?
C9 C8 H8B 107.3(12) . . ?
C7 C8 H8C 112.4(11) . . ?
C9 C8 H8C 110.7(11) . . ?
H8B C8 H8C 103.1(17) . . ?
C10 C9 C8 112.60(16) . . ?
C10 C9 H9B 109.1(12) . . ?
C8 C9 H9B 110.6(13) . . ?
C10 C9 H9C 110.3(15) . . ?
C8 C9 H9C 108.3(15) . . ?
H9B C9 H9C 106(2) . . ?
C9 C10 H10B 112.3(14) . . ?
C9 C10 H10C 110.3(16) . . ?
H10B C10 H10C 109(2) . . ?
C9 C10 H10D 110.8(15) . . ?
H10B C10 H10D 108(2) . . ?
H10C C10 H10D 107(2) . . ?
C1 B2 B10 104.28(13) . . yes
C1 B2 B11 104.42(14) . . yes
B10 B2 B11 60.58(11) . . yes
C1 B2 B6 58.77(11) . . yes
B10 B2 B6 108.30(14) . . yes
B11 B2 B6 59.79(11) . . yes
C1 B2 B3 58.55(10) . . yes
B10 B2 B3 59.70(11) . . yes
B11 B2 B3 108.21(13) . . yes
B6 B2 B3 108.18(14) . . yes
C1 B2 H2 120.3(15) . . ?
B10 B2 H2 127.4(15) . . ?
B11 B2 H2 124.8(16) . . ?
B6 B2 H2 117.8(15) . . ?
B3 B2 H2 121.8(16) . . ?
C1 B3 B10 104.28(13) . . yes
C1 B3 B9 104.42(13) . . yes
B10 B3 B9 60.59(11) . . yes
C1 B3 B4 58.52(10) . . yes
B10 B3 B4 108.04(14) . . yes
B9 B3 B4 59.76(11) . . yes
C1 B3 B2 58.46(11) . . yes
B10 B3 B2 59.79(11) . . yes
B9 B3 B2 108.27(14) . . yes
B4 B3 B2 107.76(13) . . yes
C1 B3 H3 119.0(11) . . ?
B10 B3 H3 129.0(11) . . ?
B9 B3 H3 125.0(11) . . ?
B4 B3 H3 116.7(12) . . ?
B2 B3 H3 122.2(11) . . ?
C1 B4 B9 104.89(13) . . yes
C1 B4 B8 104.53(13) . . yes
B9 B4 B8 60.57(11) . . yes
C1 B4 B3 58.76(11) . . yes
B9 B4 B3 60.11(11) . . yes
B8 B4 B3 108.44(13) . . yes
C1 B4 B5 58.68(11) . . yes
B9 B4 B5 108.46(13) . . yes
B8 B4 B5 59.78(11) . . yes
B3 B4 B5 108.27(13) . . yes
C1 B4 H4 118.9(11) . . ?
B9 B4 H4 124.8(11) . . ?
B8 B4 H4 128.8(11) . . ?
B3 B4 H4 116.4(11) . . ?
B5 B4 H4 122.0(11) . . ?
C1 B5 B8 104.42(13) . . yes
C1 B5 B7 104.65(13) . . yes
B8 B5 B7 60.54(11) . . yes
C1 B5 B6 58.75(11) . . yes
B8 B5 B6 108.29(13) . . yes
B7 B5 B6 59.92(10) . . yes
C1 B5 B4 58.41(10) . . yes
B8 B5 B4 59.90(11) . . yes
B7 B5 B4 108.33(13) . . yes
B6 B5 B4 107.99(13) . . yes
C1 B5 H5 119.0(14) . . ?
B8 B5 H5 128.2(13) . . ?
B7 B5 H5 125.7(14) . . ?
B6 B5 H5 117.6(13) . . ?
B4 B5 H5 121.1(14) . . ?
C1 B6 B11 104.35(13) . . yes
C1 B6 B7 104.37(13) . . yes
B11 B6 B7 60.34(10) . . yes
C1 B6 B5 58.52(11) . . yes
B11 B6 B5 107.95(13) . . yes
B7 B6 B5 59.78(11) . . yes
C1 B6 B2 58.44(11) . . yes
B11 B6 B2 60.02(11) . . yes
B7 B6 B2 108.25(13) . . yes
B5 B6 B2 107.80(13) . . yes
C1 B6 H6 119.3(12) . . ?
B11 B6 H6 126.9(12) . . ?
B7 B6 H6 127.0(12) . . ?
B5 B6 H6 119.7(11) . . ?
B2 B6 H6 119.3(12) . . ?
B5 B7 B6 60.30(11) . . yes
B5 B7 B11 107.96(13) . . yes
B6 B7 B11 59.83(11) . . yes
B5 B7 B8 59.72(11) . . yes
B6 B7 B8 107.95(13) . . yes
B11 B7 B8 107.79(13) . . yes
B5 B7 B12 107.59(13) . . yes
B6 B7 B12 107.56(13) . . yes
B11 B7 B12 59.72(11) . . yes
B8 B7 B12 59.95(11) . . yes
B5 B7 H7 121.5(11) . . ?
B6 B7 H7 121.7(11) . . ?
B11 B7 H7 122.1(12) . . ?
B8 B7 H7 121.7(11) . . ?
B12 B7 H7 122.3(11) . . ?
B5 B8 B4 60.32(11) . . yes
B5 B8 B12 107.68(13) . . yes
B4 B8 B12 107.63(13) . . yes
B5 B8 B7 59.74(10) . . yes
B4 B8 B7 108.03(13) . . yes
B12 B8 B7 60.03(10) . . yes
B5 B8 B9 108.12(13) . . yes
B4 B8 B9 59.59(11) . . yes
B12 B8 B9 60.28(11) . . yes
B7 B8 B9 108.45(13) . . yes
B5 B8 H8 120.8(13) . . ?
B4 B8 H8 120.5(14) . . ?
B12 B8 H8 123.4(13) . . ?
B7 B8 H8 122.4(14) . . ?
B9 B8 H8 121.6(13) . . ?
B4 B9 B3 60.13(10) . . yes
B4 B9 B8 59.84(11) . . yes
B3 B9 B8 107.88(13) . . yes
B4 B9 B10 107.51(13) . . yes
B3 B9 B10 59.55(11) . . yes
B8 B9 B10 107.61(13) . . yes
B4 B9 B12 107.45(13) . . yes
B3 B9 B12 107.39(13) . . yes
B8 B9 B12 59.81(11) . . yes
B10 B9 B12 59.77(12) . . yes
B4 B9 H9 121.7(12) . . ?
B3 B9 H9 120.1(13) . . ?
B8 B9 H9 123.5(12) . . ?
B10 B9 H9 121.2(12) . . ?
B12 B9 H9 123.4(12) . . ?
B3 B10 B2 60.50(11) . . yes
B3 B10 B12 108.01(13) . . yes
B2 B10 B12 107.66(13) . . yes
B3 B10 B9 59.86(11) . . yes
B2 B10 B9 108.25(13) . . yes
B12 B10 B9 60.24(12) . . yes
B3 B10 B11 108.30(13) . . yes
B2 B10 B11 59.90(11) . . yes
B12 B10 B11 59.62(11) . . yes
B9 B10 B11 108.05(14) . . yes
B3 B10 H10 121.6(15) . . ?
B2 B10 H10 121.6(13) . . ?
B12 B10 H10 121.9(14) . . ?
B9 B10 H10 121.7(13) . . ?
B11 B10 H10 121.6(14) . . ?
B6 B11 B12 107.95(13) . . yes
B6 B11 B2 60.19(11) . . yes
B12 B11 B2 107.69(14) . . yes
B6 B11 B7 59.83(10) . . yes
B12 B11 B7 60.22(11) . . yes
B2 B11 B7 107.98(13) . . yes
B6 B11 B10 107.77(13) . . yes
B12 B11 B10 60.03(11) . . yes
B2 B11 B10 59.52(11) . . yes
B7 B11 B10 108.09(13) . . yes
B6 B11 H11 119.4(13) . . ?
B12 B11 H11 122.7(13) . . ?
B2 B11 H11 122.6(13) . . ?
B7 B11 H11 119.4(14) . . ?
B10 B11 H11 124.7(13) . . ?
B11 B12 B8 108.12(13) . . yes
B11 B12 B10 60.36(11) . . yes
B8 B12 B10 107.87(13) . . yes
B11 B12 B7 60.06(10) . . yes
B8 B12 B7 60.02(10) . . yes
B10 B12 B7 108.23(13) . . yes
B11 B12 B9 108.44(14) . . yes
B8 B12 B9 59.92(11) . . yes
B10 B12 B9 59.99(11) . . yes
B7 B12 B9 108.16(13) . . yes
B11 B12 H12 120.1(11) . . ?
B8 B12 H12 122.8(11) . . ?
B10 B12 H12 121.4(11) . . ?
B7 B12 H12 121.0(11) . . ?
B9 B12 H12 122.8(11) . . ?
C6A N1A C2A 120.72(16) . . yes
C6A N1A C7A 120.77(15) . . yes
C2A N1A C7A 118.39(15) . . yes
B3A C1A B2A 62.73(10) . . ?
B3A C1A B5A 114.70(12) . . ?
B2A C1A B5A 114.84(13) . . ?
B3A C1A B6A 114.83(13) . . ?
B2A C1A B6A 62.90(11) . . ?
B5A C1A B6A 62.67(11) . . ?
B3A C1A B4A 62.90(10) . . ?
B2A C1A B4A 115.02(12) . . ?
B5A C1A B4A 62.63(11) . . ?
B6A C1A B4A 114.78(13) . . ?
B3A C1A H1A 119.8(13) . . ?
B2A C1A H1A 119.2(12) . . ?
B5A C1A H1A 115.4(12) . . ?
B6A C1A H1A 116.5(13) . . ?
B4A C1A H1A 117.2(13) . . ?
N1A C2A C3A 120.36(16) . . ?
N1A C2A H2AA 113.7(13) . . ?
C3A C2A H2AA 125.9(13) . . ?
C2A C3A C4A 119.55(16) . . ?
C2A C3A H3AA 115.8(14) . . ?
C4A C3A H3AA 124.5(15) . . ?
C3A C4A C5A 119.34(17) . . ?
C3A C4A H4AA 122.1(13) . . ?
C5A C4A H4AA 118.5(13) . . ?
C6A C5A C4A 119.43(17) . . ?
C6A C5A H5AA 118.8(16) . . ?
C4A C5A H5AA 121.7(16) . . ?
N1A C6A C5A 120.60(16) . . ?
N1A C6A H6AA 114.4(12) . . ?
C5A C6A H6AA 125.0(12) . . ?
N1A C7A C8A 110.69(15) . . ?
N1A C7A H7AA 101.3(15) . . ?
C8A C7A H7AA 112.7(13) . . ?
N1A C7A H7AB 108.8(15) . . ?
C8A C7A H7AB 107.2(15) . . ?
H7AA C7A H7AB 116(2) . . ?
C7A C8A C9A 113.88(17) . . ?
C7A C8A H8AA 108.7(13) . . ?
C9A C8A H8AA 106.2(14) . . ?
C7A C8A H8AB 107.7(14) . . ?
C9A C8A H8AB 110.7(13) . . ?
H8AA C8A H8AB 109.6(19) . . ?
C10A C9A C8A 113.66(17) . . ?
C10A C9A H9AA 103.5(16) . . ?
C8A C9A H9AA 112.0(15) . . ?
C10A C9A H9AB 96.2(17) . . ?
C8A C9A H9AB 125.9(18) . . ?
H9AA C9A H9AB 103(2) . . ?
C9A C10A H10E 111.6(15) . . ?
C9A C10A H10F 107.7(17) . . ?
H10E C10A H10F 109(2) . . ?
C9A C10A H10G 106.6(15) . . ?
H10E C10A H10G 112(2) . . ?
H10F C10A H10G 110(2) . . ?
C1A B2A B11A 104.40(13) . . yes
C1A B2A B3A 58.62(10) . . yes
B11A B2A B3A 108.07(12) . . yes
C1A B2A B10A 104.42(12) . . yes
B11A B2A B10A 60.39(10) . . yes
B3A B2A B10A 59.79(10) . . yes
C1A B2A B6A 58.64(10) . . yes
B11A B2A B6A 59.71(10) . . yes
B3A B2A B6A 107.95(13) . . yes
B10A B2A B6A 108.02(13) . . yes
C1A B2A H2A 118.7(11) . . ?
B11A B2A H2A 128.0(12) . . ?
B3A B2A H2A 118.4(12) . . ?
B10A B2A H2A 126.7(10) . . ?
B6A B2A H2A 120.3(11) . . ?
C1A B3A B10A 104.70(13) . . yes
C1A B3A B2A 58.65(10) . . yes
B10A B3A B2A 60.12(10) . . yes
C1A B3A B9A 104.79(12) . . yes
B10A B3A B9A 60.60(10) . . yes
B2A B3A B9A 108.72(13) . . yes
C1A B3A B4A 58.76(10) . . yes
B10A B3A B4A 108.25(13) . . yes
B2A B3A B4A 108.24(12) . . yes
B9A B3A B4A 59.81(10) . . yes
C1A B3A H3A 119.3(12) . . ?
B10A B3A H3A 125.9(12) . . ?
B2A B3A H3A 118.3(13) . . ?
B9A B3A H3A 127.0(12) . . ?
B4A B3A H3A 120.5(13) . . ?
C1A B4A B8A 104.56(13) . . yes
C1A B4A B9A 104.53(12) . . yes
B8A B4A B9A 60.68(10) . . yes
C1A B4A B5A 58.49(10) . . yes
B8A B4A B5A 59.85(10) . . yes
B9A B4A B5A 108.26(13) . . yes
C1A B4A B3A 58.34(10) . . yes
B8A B4A B3A 108.23(12) . . yes
B9A B4A B3A 59.89(10) . . yes
B5A B4A B3A 107.55(13) . . yes
C1A B4A H4A 117.8(11) . . ?
B8A B4A H4A 128.2(11) . . ?
B9A B4A H4A 127.4(10) . . ?
B5A B4A H4A 119.6(10) . . ?
B3A B4A H4A 118.6(11) . . ?
C1A B5A B7A 104.89(12) . . yes
C1A B5A B8A 104.91(12) . . yes
B7A B5A B8A 60.57(10) . . yes
C1A B5A B6A 58.75(10) . . yes
B7A B5A B6A 60.12(10) . . yes
B8A B5A B6A 108.69(12) . . yes
C1A B5A B4A 58.88(10) . . yes
B7A B5A B4A 108.48(12) . . yes
B8A B5A B4A 59.92(10) . . yes
B6A B5A B4A 108.45(13) . . yes
C1A B5A H5A 117.2(12) . . ?
B7A B5A H5A 128.0(13) . . ?
B8A B5A H5A 127.9(11) . . ?
B6A B5A H5A 118.5(12) . . ?
B4A B5A H5A 118.6(13) . . ?
C1A B6A B11A 104.44(12) . . yes
C1A B6A B7A 104.42(13) . . yes
B11A B6A B7A 60.58(10) . . yes
C1A B6A B5A 58.58(10) . . yes
B11A B6A B5A 108.09(13) . . yes
B7A B6A B5A 59.69(10) . . yes
C1A B6A B2A 58.45(10) . . yes
B11A B6A B2A 59.95(10) . . yes
B7A B6A B2A 108.31(12) . . yes
B5A B6A B2A 107.81(13) . . yes
C1A B6A H6A 120.5(11) . . ?
B11A B6A H6A 126.3(11) . . ?
B7A B6A H6A 125.4(12) . . ?
B5A B6A H6A 119.4(11) . . ?
B2A B6A H6A 120.6(11) . . ?
B5A B7A B6A 60.19(10) . . yes
B5A B7A B12A 107.72(12) . . yes
B6A B7A B12A 107.73(12) . . yes
B5A B7A B8A 59.80(10) . . yes
B6A B7A B8A 108.13(13) . . yes
B12A B7A B8A 60.14(10) . . yes
B5A B7A B11A 107.71(12) . . yes
B6A B7A B11A 59.60(10) . . yes
B12A B7A B11A 60.04(10) . . yes
B8A B7A B11A 108.17(12) . . yes
B5A B7A H7A 120.0(12) . . ?
B6A B7A H7A 121.7(12) . . ?
B12A B7A H7A 123.0(11) . . ?
B8A B7A H7A 120.4(13) . . ?
B11A B7A H7A 123.7(13) . . ?
B5A B8A B4A 60.22(10) . . yes
B5A B8A B7A 59.62(10) . . yes
B4A B8A B7A 107.97(13) . . yes
B5A B8A B12A 107.25(13) . . yes
B4A B8A B12A 107.70(13) . . yes
B7A B8A B12A 59.73(10) . . yes
B5A B8A B9A 107.82(12) . . yes
B4A B8A B9A 59.75(10) . . yes
B7A B8A B9A 108.03(12) . . yes
B12A B8A B9A 60.15(10) . . yes
B5A B8A H8A 119.4(10) . . ?
B4A B8A H8A 118.6(11) . . ?
B7A B8A H8A 123.3(11) . . ?
B12A B8A H8A 125.6(10) . . ?
B9A B8A H8A 122.3(11) . . ?
B4A B9A B3A 60.29(10) . . yes
B4A B9A B10A 107.77(12) . . yes
B3A B9A B10A 59.52(10) . . yes
B4A B9A B8A 59.57(10) . . yes
B3A B9A B8A 107.67(12) . . yes
B10A B9A B8A 107.73(12) . . yes
B4A B9A B12A 107.22(12) . . yes
B3A B9A B12A 107.19(13) . . yes
B10A B9A B12A 59.87(10) . . yes
B8A B9A B12A 59.73(10) . . yes
B4A B9A H9A 121.4(12) . . ?
B3A B9A H9A 121.1(13) . . ?
B10A B9A H9A 121.8(12) . . ?
B8A B9A H9A 122.5(12) . . ?
B12A B9A H9A 123.1(12) . . ?
B3A B10A B2A 60.09(10) . . yes
B3A B10A B11A 107.83(12) . . yes
B2A B10A B11A 59.78(10) . . yes
B3A B10A B12A 107.69(12) . . yes
B2A B10A B12A 107.64(12) . . yes
B11A B10A B12A 59.90(10) . . yes
B3A B10A B9A 59.88(10) . . yes
B2A B10A B9A 108.13(12) . . yes
B11A B10A B9A 108.21(12) . . yes
B12A B10A B9A 60.14(10) . . yes
B3A B10A H10A 121.8(11) . . ?
B2A B10A H10A 120.0(11) . . ?
B11A B10A H10A 120.8(12) . . ?
B12A B10A H10A 123.1(11) . . ?
B9A B10A H10A 123.2(11) . . ?
B6A B11A B2A 60.34(10) . . yes
B6A B11A B12A 107.62(12) . . yes
B2A B11A B12A 107.83(13) . . yes
B6A B11A B10A 108.07(13) . . yes
B2A B11A B10A 59.83(10) . . yes
B12A B11A B10A 60.09(10) . . yes
B6A B11A B7A 59.82(10) . . yes
B2A B11A B7A 108.02(13) . . yes
B12A B11A B7A 59.67(10) . . yes
B10A B11A B7A 107.85(12) . . yes
B6A B11A H11A 119.5(10) . . ?
B2A B11A H11A 120.3(11) . . ?
B12A B11A H11A 124.2(10) . . ?
B10A B11A H11A 123.1(10) . . ?
B7A B11A H11A 121.8(11) . . ?
B7A B12A B11A 60.29(10) . . yes
B7A B12A B8A 60.12(10) . . yes
B11A B12A B8A 108.35(12) . . yes
B7A B12A B10A 108.29(12) . . yes
B11A B12A B10A 60.02(10) . . yes
B8A B12A B10A 108.14(12) . . yes
B7A B12A B9A 108.32(12) . . yes
B11A B12A B9A 108.18(13) . . yes
B8A B12A B9A 60.12(10) . . yes
B10A B12A B9A 59.99(10) . . yes
B7A B12A H12A 121.9(11) . . ?
B11A B12A H12A 118.9(12) . . ?
B8A B12A H12A 124.5(11) . . ?
B10A B12A H12A 119.5(11) . . ?
B9A B12A H12A 122.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -0.5(2) . . . . ?
C7 N1 C2 C3 -178.41(15) . . . . ?
N1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 N1 C6 C5 0.6(2) . . . . ?
C7 N1 C6 C5 178.60(15) . . . . ?
C4 C5 C6 N1 -0.3(3) . . . . ?
C6 N1 C7 C8 -94.98(19) . . . . ?
C2 N1 C7 C8 83.00(19) . . . . ?
N1 C7 C8 C9 177.02(15) . . . . ?
C7 C8 C9 C10 174.35(17) . . . . ?
B4 C1 B2 B10 -3.57(19) . . . . ?
B3 C1 B2 B10 -40.02(13) . . . . ?
B5 C1 B2 B10 66.68(18) . . . . ?
B6 C1 B2 B10 102.97(15) . . . . ?
B4 C1 B2 B11 -66.32(17) . . . . ?
B3 C1 B2 B11 -102.76(14) . . . . ?
B5 C1 B2 B11 3.93(17) . . . . ?
B6 C1 B2 B11 40.23(12) . . . . ?
B4 C1 B2 B6 -106.55(15) . . . . ?
B3 C1 B2 B6 -142.99(14) . . . . ?
B5 C1 B2 B6 -36.30(13) . . . . ?
B4 C1 B2 B3 36.44(14) . . . . ?
B5 C1 B2 B3 106.69(15) . . . . ?
B6 C1 B2 B3 142.99(14) . . . . ?
B4 C1 B3 B10 -102.64(14) . . . . ?
B2 C1 B3 B10 40.06(13) . . . . ?
B5 C1 B3 B10 -66.36(17) . . . . ?
B6 C1 B3 B10 3.80(19) . . . . ?
B4 C1 B3 B9 -39.88(13) . . . . ?
B2 C1 B3 B9 102.82(14) . . . . ?
B5 C1 B3 B9 -3.60(18) . . . . ?
B6 C1 B3 B9 66.56(17) . . . . ?
B2 C1 B3 B4 142.70(14) . . . . ?
B5 C1 B3 B4 36.28(14) . . . . ?
B6 C1 B3 B4 106.44(15) . . . . ?
B4 C1 B3 B2 -142.70(14) . . . . ?
B5 C1 B3 B2 -106.42(16) . . . . ?
B6 C1 B3 B2 -36.26(14) . . . . ?
B10 B2 B3 C1 133.81(14) . . . . ?
B11 B2 B3 C1 96.09(15) . . . . ?
B6 B2 B3 C1 32.81(13) . . . . ?
C1 B2 B3 B10 -133.81(14) . . . . ?
B11 B2 B3 B10 -37.72(13) . . . . ?
B6 B2 B3 B10 -101.00(15) . . . . ?
C1 B2 B3 B9 -96.04(14) . . . . ?
B10 B2 B3 B9 37.77(13) . . . . ?
B11 B2 B3 B9 0.05(18) . . . . ?
B6 B2 B3 B9 -63.23(17) . . . . ?
C1 B2 B3 B4 -32.86(13) . . . . ?
B10 B2 B3 B4 100.95(15) . . . . ?
B11 B2 B3 B4 63.23(17) . . . . ?
B6 B2 B3 B4 -0.05(18) . . . . ?
B2 C1 B4 B9 3.62(19) . . . . ?
B3 C1 B4 B9 40.16(12) . . . . ?
B5 C1 B4 B9 -102.81(14) . . . . ?
B6 C1 B4 B9 -66.54(17) . . . . ?
B2 C1 B4 B8 66.46(17) . . . . ?
B3 C1 B4 B8 103.01(14) . . . . ?
B5 C1 B4 B8 -39.97(12) . . . . ?
B6 C1 B4 B8 -3.69(18) . . . . ?
B2 C1 B4 B3 -36.54(14) . . . . ?
B5 C1 B4 B3 -142.97(14) . . . . ?
B6 C1 B4 B3 -106.69(15) . . . . ?
B2 C1 B4 B5 106.43(16) . . . . ?
B3 C1 B4 B5 142.97(14) . . . . ?
B6 C1 B4 B5 36.28(14) . . . . ?
B10 B3 B4 C1 96.01(14) . . . . ?
B9 B3 B4 C1 134.04(14) . . . . ?
B2 B3 B4 C1 32.84(13) . . . . ?
C1 B3 B4 B9 -134.04(14) . . . . ?
B10 B3 B4 B9 -38.03(13) . . . . ?
B2 B3 B4 B9 -101.20(15) . . . . ?
C1 B3 B4 B8 -96.14(14) . . . . ?
B10 B3 B4 B8 -0.13(18) . . . . ?
B9 B3 B4 B8 37.90(12) . . . . ?
B2 B3 B4 B8 -63.30(17) . . . . ?
C1 B3 B4 B5 -32.80(13) . . . . ?
B10 B3 B4 B5 63.21(17) . . . . ?
B9 B3 B4 B5 101.24(15) . . . . ?
B2 B3 B4 B5 0.04(19) . . . . ?
B4 C1 B5 B8 40.00(12) . . . . ?
B2 C1 B5 B8 -66.57(17) . . . . ?
B3 C1 B5 B8 3.79(18) . . . . ?
B6 C1 B5 B8 -102.89(14) . . . . ?
B4 C1 B5 B7 102.76(14) . . . . ?
B2 C1 B5 B7 -3.81(18) . . . . ?
B3 C1 B5 B7 66.55(17) . . . . ?
B6 C1 B5 B7 -40.13(12) . . . . ?
B4 C1 B5 B6 142.89(13) . . . . ?
B2 C1 B5 B6 36.32(13) . . . . ?
B3 C1 B5 B6 106.68(15) . . . . ?
B2 C1 B5 B4 -106.57(15) . . . . ?
B3 C1 B5 B4 -36.21(13) . . . . ?
B6 C1 B5 B4 -142.89(13) . . . . ?
B9 B4 B5 C1 96.54(15) . . . . ?
B8 B4 B5 C1 133.98(14) . . . . ?
B3 B4 B5 C1 32.83(13) . . . . ?
C1 B4 B5 B8 -133.98(14) . . . . ?
B9 B4 B5 B8 -37.44(13) . . . . ?
B3 B4 B5 B8 -101.14(15) . . . . ?
C1 B4 B5 B7 -96.25(14) . . . . ?
B9 B4 B5 B7 0.29(18) . . . . ?
B8 B4 B5 B7 37.73(13) . . . . ?
B3 B4 B5 B7 -63.42(17) . . . . ?
C1 B4 B5 B6 -32.84(12) . . . . ?
B9 B4 B5 B6 63.70(17) . . . . ?
B8 B4 B5 B6 101.14(14) . . . . ?
B3 B4 B5 B6 0.00(18) . . . . ?
B4 C1 B6 B11 66.15(17) . . . . ?
B2 C1 B6 B11 -40.33(12) . . . . ?
B3 C1 B6 B11 -3.99(18) . . . . ?
B5 C1 B6 B11 102.50(14) . . . . ?
B4 C1 B6 B7 3.65(18) . . . . ?
B2 C1 B6 B7 -102.82(14) . . . . ?
B3 C1 B6 B7 -66.49(17) . . . . ?
B5 C1 B6 B7 40.00(12) . . . . ?
B4 C1 B6 B5 -36.35(13) . . . . ?
B2 C1 B6 B5 -142.82(13) . . . . ?
B3 C1 B6 B5 -106.49(15) . . . . ?
B4 C1 B6 B2 106.48(15) . . . . ?
B3 C1 B6 B2 36.34(14) . . . . ?
B5 C1 B6 B2 142.82(13) . . . . ?
B8 B5 B6 C1 96.09(14) . . . . ?
B7 B5 B6 C1 133.89(13) . . . . ?
B4 B5 B6 C1 32.71(12) . . . . ?
C1 B5 B6 B11 -96.14(14) . . . . ?
B8 B5 B6 B11 -0.05(18) . . . . ?
B7 B5 B6 B11 37.75(12) . . . . ?
B4 B5 B6 B11 -63.44(17) . . . . ?
C1 B5 B6 B7 -133.89(13) . . . . ?
B8 B5 B6 B7 -37.80(13) . . . . ?
B4 B5 B6 B7 -101.19(14) . . . . ?
C1 B5 B6 B2 -32.73(12) . . . . ?
B8 B5 B6 B2 63.36(17) . . . . ?
B7 B5 B6 B2 101.16(14) . . . . ?
B4 B5 B6 B2 -0.03(17) . . . . ?
B10 B2 B6 C1 -95.93(14) . . . . ?
B11 B2 B6 C1 -133.63(13) . . . . ?
B3 B2 B6 C1 -32.72(12) . . . . ?
C1 B2 B6 B11 133.63(13) . . . . ?
B10 B2 B6 B11 37.70(13) . . . . ?
B3 B2 B6 B11 100.92(15) . . . . ?
C1 B2 B6 B7 95.98(14) . . . . ?
B10 B2 B6 B7 0.05(18) . . . . ?
B11 B2 B6 B7 -37.66(13) . . . . ?
B3 B2 B6 B7 63.26(17) . . . . ?
C1 B2 B6 B5 32.77(12) . . . . ?
B10 B2 B6 B5 -63.16(17) . . . . ?
B11 B2 B6 B5 -100.86(14) . . . . ?
B3 B2 B6 B5 0.05(18) . . . . ?
C1 B5 B7 B6 39.55(12) . . . . ?
B8 B5 B7 B6 138.06(14) . . . . ?
B4 B5 B7 B6 100.61(15) . . . . ?
C1 B5 B7 B11 2.02(16) . . . . ?
B8 B5 B7 B11 100.53(14) . . . . ?
B6 B5 B7 B11 -37.53(12) . . . . ?
B4 B5 B7 B11 63.09(16) . . . . ?
C1 B5 B7 B8 -98.51(14) . . . . ?
B6 B5 B7 B8 -138.06(14) . . . . ?
B4 B5 B7 B8 -37.45(13) . . . . ?
C1 B5 B7 B12 -61.03(16) . . . . ?
B8 B5 B7 B12 37.48(13) . . . . ?
B6 B5 B7 B12 -100.58(14) . . . . ?
B4 B5 B7 B12 0.04(18) . . . . ?
C1 B6 B7 B5 -39.38(12) . . . . ?
B11 B6 B7 B5 -137.91(13) . . . . ?
B2 B6 B7 B5 -100.40(15) . . . . ?
C1 B6 B7 B11 98.54(14) . . . . ?
B5 B6 B7 B11 137.91(13) . . . . ?
B2 B6 B7 B11 37.52(13) . . . . ?
C1 B6 B7 B8 -2.03(17) . . . . ?
B11 B6 B7 B8 -100.56(14) . . . . ?
B5 B6 B7 B8 37.35(12) . . . . ?
B2 B6 B7 B8 -63.05(17) . . . . ?
C1 B6 B7 B12 61.25(16) . . . . ?
B11 B6 B7 B12 -37.28(13) . . . . ?
B5 B6 B7 B12 100.63(14) . . . . ?
B2 B6 B7 B12 0.23(18) . . . . ?
C1 B5 B8 B4 -39.26(12) . . . . ?
B7 B5 B8 B4 -138.16(14) . . . . ?
B6 B5 B8 B4 -100.63(14) . . . . ?
C1 B5 B8 B12 61.35(16) . . . . ?
B7 B5 B8 B12 -37.54(13) . . . . ?
B6 B5 B8 B12 -0.01(18) . . . . ?
B4 B5 B8 B12 100.62(14) . . . . ?
C1 B5 B8 B7 98.89(14) . . . . ?
B6 B5 B8 B7 37.53(13) . . . . ?
B4 B5 B8 B7 138.16(14) . . . . ?
C1 B5 B8 B9 -2.34(17) . . . . ?
B7 B5 B8 B9 -101.23(14) . . . . ?
B6 B5 B8 B9 -63.70(17) . . . . ?
B4 B5 B8 B9 36.93(12) . . . . ?
C1 B4 B8 B5 39.42(12) . . . . ?
B9 B4 B8 B5 138.54(14) . . . . ?
B3 B4 B8 B5 100.84(14) . . . . ?
C1 B4 B8 B12 -61.28(15) . . . . ?
B9 B4 B8 B12 37.84(12) . . . . ?
B3 B4 B8 B12 0.14(17) . . . . ?
B5 B4 B8 B12 -100.70(14) . . . . ?
C1 B4 B8 B7 2.12(17) . . . . ?
B9 B4 B8 B7 101.24(14) . . . . ?
B3 B4 B8 B7 63.54(16) . . . . ?
B5 B4 B8 B7 -37.30(12) . . . . ?
C1 B4 B8 B9 -99.12(14) . . . . ?
B3 B4 B8 B9 -37.70(13) . . . . ?
B5 B4 B8 B9 -138.54(14) . . . . ?
B6 B7 B8 B5 -37.61(13) . . . . ?
B11 B7 B8 B5 -100.81(14) . . . . ?
B12 B7 B8 B5 -137.92(14) . . . . ?
B5 B7 B8 B4 37.55(12) . . . . ?
B6 B7 B8 B4 -0.05(17) . . . . ?
B11 B7 B8 B4 -63.25(16) . . . . ?
B12 B7 B8 B4 -100.37(14) . . . . ?
B5 B7 B8 B12 137.92(14) . . . . ?
B6 B7 B8 B12 100.31(14) . . . . ?
B11 B7 B8 B12 37.11(13) . . . . ?
B5 B7 B8 B9 100.65(15) . . . . ?
B6 B7 B8 B9 63.04(16) . . . . ?
B11 B7 B8 B9 -0.16(17) . . . . ?
B12 B7 B8 B9 -37.27(13) . . . . ?
C1 B4 B9 B3 -39.49(12) . . . . ?
B8 B4 B9 B3 -138.01(14) . . . . ?
B5 B4 B9 B3 -100.91(15) . . . . ?
C1 B4 B9 B8 98.52(14) . . . . ?
B3 B4 B9 B8 138.01(14) . . . . ?
B5 B4 B9 B8 37.09(13) . . . . ?
C1 B4 B9 B10 -2.06(18) . . . . ?
B8 B4 B9 B10 -100.58(15) . . . . ?
B3 B4 B9 B10 37.43(13) . . . . ?
B5 B4 B9 B10 -63.48(17) . . . . ?
C1 B4 B9 B12 60.93(16) . . . . ?
B8 B4 B9 B12 -37.59(13) . . . . ?
B3 B4 B9 B12 100.42(15) . . . . ?
B5 B4 B9 B12 -0.49(18) . . . . ?
C1 B3 B9 B4 39.27(12) . . . . ?
B10 B3 B9 B4 137.75(14) . . . . ?
B2 B3 B9 B4 100.33(14) . . . . ?
C1 B3 B9 B8 1.84(17) . . . . ?
B10 B3 B9 B8 100.32(14) . . . . ?
B4 B3 B9 B8 -37.43(13) . . . . ?
B2 B3 B9 B8 62.90(16) . . . . ?
C1 B3 B9 B10 -98.48(14) . . . . ?
B4 B3 B9 B10 -137.75(14) . . . . ?
B2 B3 B9 B10 -37.42(13) . . . . ?
C1 B3 B9 B12 -61.24(16) . . . . ?
B10 B3 B9 B12 37.24(12) . . . . ?
B4 B3 B9 B12 -100.51(14) . . . . ?
B2 B3 B9 B12 -0.18(17) . . . . ?
B5 B8 B9 B4 -37.24(13) . . . . ?
B12 B8 B9 B4 -137.68(13) . . . . ?
B7 B8 B9 B4 -100.52(14) . . . . ?
B5 B8 B9 B3 0.32(18) . . . . ?
B4 B8 B9 B3 37.56(13) . . . . ?
B12 B8 B9 B3 -100.12(14) . . . . ?
B7 B8 B9 B3 -62.96(17) . . . . ?
B5 B8 B9 B10 63.16(17) . . . . ?
B4 B8 B9 B10 100.41(14) . . . . ?
B12 B8 B9 B10 -37.27(13) . . . . ?
B7 B8 B9 B10 -0.11(18) . . . . ?
B5 B8 B9 B12 100.44(14) . . . . ?
B4 B8 B9 B12 137.68(13) . . . . ?
B7 B8 B9 B12 37.16(13) . . . . ?
C1 B3 B10 B2 -39.40(13) . . . . ?
B9 B3 B10 B2 -138.12(14) . . . . ?
B4 B3 B10 B2 -100.46(15) . . . . ?
C1 B3 B10 B12 61.13(16) . . . . ?
B9 B3 B10 B12 -37.59(13) . . . . ?
B4 B3 B10 B12 0.06(18) . . . . ?
B2 B3 B10 B12 100.52(14) . . . . ?
C1 B3 B10 B9 98.72(14) . . . . ?
B4 B3 B10 B9 37.66(13) . . . . ?
B2 B3 B10 B9 138.12(14) . . . . ?
C1 B3 B10 B11 -1.96(18) . . . . ?
B9 B3 B10 B11 -100.68(15) . . . . ?
B4 B3 B10 B11 -63.02(17) . . . . ?
B2 B3 B10 B11 37.44(13) . . . . ?
C1 B2 B10 B3 39.44(13) . . . . ?
B11 B2 B10 B3 138.15(14) . . . . ?
B6 B2 B10 B3 100.80(15) . . . . ?
C1 B2 B10 B12 -61.67(17) . . . . ?
B11 B2 B10 B12 37.05(13) . . . . ?
B6 B2 B10 B12 -0.31(18) . . . . ?
B3 B2 B10 B12 -101.11(14) . . . . ?
C1 B2 B10 B9 2.00(19) . . . . ?
B11 B2 B10 B9 100.71(15) . . . . ?
B6 B2 B10 B9 63.36(18) . . . . ?
B3 B2 B10 B9 -37.44(13) . . . . ?
C1 B2 B10 B11 -98.71(15) . . . . ?
B6 B2 B10 B11 -37.35(13) . . . . ?
B3 B2 B10 B11 -138.15(14) . . . . ?
B4 B9 B10 B3 -37.69(13) . . . . ?
B8 B9 B10 B3 -100.78(14) . . . . ?
B12 B9 B10 B3 -138.06(13) . . . . ?
B4 B9 B10 B2 0.03(19) . . . . ?
B3 B9 B10 B2 37.72(14) . . . . ?
B8 B9 B10 B2 -63.05(18) . . . . ?
B12 B9 B10 B2 -100.34(15) . . . . ?
B4 B9 B10 B12 100.37(14) . . . . ?
B3 B9 B10 B12 138.06(13) . . . . ?
B8 B9 B10 B12 37.29(12) . . . . ?
B4 B9 B10 B11 63.42(18) . . . . ?
B3 B9 B10 B11 101.11(14) . . . . ?
B8 B9 B10 B11 0.33(18) . . . . ?
B12 B9 B10 B11 -36.95(13) . . . . ?
C1 B6 B11 B12 -60.98(16) . . . . ?
B7 B6 B11 B12 37.60(13) . . . . ?
B5 B6 B11 B12 0.09(18) . . . . ?
B2 B6 B11 B12 -100.51(15) . . . . ?
C1 B6 B11 B2 39.53(12) . . . . ?
B7 B6 B11 B2 138.11(14) . . . . ?
B5 B6 B11 B2 100.61(15) . . . . ?
C1 B6 B11 B7 -98.58(14) . . . . ?
B5 B6 B11 B7 -37.50(12) . . . . ?
B2 B6 B11 B7 -138.11(14) . . . . ?
C1 B6 B11 B10 2.43(17) . . . . ?
B7 B6 B11 B10 101.01(14) . . . . ?
B5 B6 B11 B10 63.50(17) . . . . ?
B2 B6 B11 B10 -37.10(13) . . . . ?
C1 B2 B11 B6 -39.72(12) . . . . ?
B10 B2 B11 B6 -138.20(14) . . . . ?
B3 B2 B11 B6 -100.87(14) . . . . ?
C1 B2 B11 B12 61.24(15) . . . . ?
B10 B2 B11 B12 -37.23(13) . . . . ?
B6 B2 B11 B12 100.96(14) . . . . ?
B3 B2 B11 B12 0.10(18) . . . . ?
C1 B2 B11 B7 -2.36(16) . . . . ?
B10 B2 B11 B7 -100.83(14) . . . . ?
B6 B2 B11 B7 37.36(12) . . . . ?
B3 B2 B11 B7 -63.50(16) . . . . ?
C1 B2 B11 B10 98.48(13) . . . . ?
B6 B2 B11 B10 138.20(14) . . . . ?
B3 B2 B11 B10 37.33(13) . . . . ?
B5 B7 B11 B6 37.73(12) . . . . ?
B8 B7 B11 B6 100.82(14) . . . . ?
B12 B7 B11 B6 138.03(14) . . . . ?
B5 B7 B11 B12 -100.30(14) . . . . ?
B6 B7 B11 B12 -138.03(14) . . . . ?
B8 B7 B11 B12 -37.21(13) . . . . ?
B5 B7 B11 B2 0.21(17) . . . . ?
B6 B7 B11 B2 -37.52(12) . . . . ?
B8 B7 B11 B2 63.30(16) . . . . ?
B12 B7 B11 B2 100.51(14) . . . . ?
B5 B7 B11 B10 -62.72(16) . . . . ?
B6 B7 B11 B10 -100.46(15) . . . . ?
B8 B7 B11 B10 0.36(17) . . . . ?
B12 B7 B11 B10 37.57(13) . . . . ?
B3 B10 B11 B6 -0.30(18) . . . . ?
B2 B10 B11 B6 37.40(13) . . . . ?
B12 B10 B11 B6 -100.88(15) . . . . ?
B9 B10 B11 B6 -63.66(17) . . . . ?
B3 B10 B11 B12 100.58(15) . . . . ?
B2 B10 B11 B12 138.28(14) . . . . ?
B9 B10 B11 B12 37.22(13) . . . . ?
B3 B10 B11 B2 -37.70(13) . . . . ?
B12 B10 B11 B2 -138.28(14) . . . . ?
B9 B10 B11 B2 -101.06(15) . . . . ?
B3 B10 B11 B7 62.92(17) . . . . ?
B2 B10 B11 B7 100.63(14) . . . . ?
B12 B10 B11 B7 -37.66(13) . . . . ?
B9 B10 B11 B7 -0.43(18) . . . . ?
B6 B11 B12 B8 -0.10(18) . . . . ?
B2 B11 B12 B8 -63.67(17) . . . . ?
B7 B11 B12 B8 37.33(13) . . . . ?
B10 B11 B12 B8 -100.68(15) . . . . ?
B6 B11 B12 B10 100.58(15) . . . . ?
B2 B11 B12 B10 37.01(13) . . . . ?
B7 B11 B12 B10 138.00(14) . . . . ?
B6 B11 B12 B7 -37.43(13) . . . . ?
B2 B11 B12 B7 -100.99(14) . . . . ?
B10 B11 B12 B7 -138.00(14) . . . . ?
B6 B11 B12 B9 63.36(17) . . . . ?
B2 B11 B12 B9 -0.21(18) . . . . ?
B7 B11 B12 B9 100.79(14) . . . . ?
B10 B11 B12 B9 -37.22(13) . . . . ?
B5 B8 B12 B11 0.07(18) . . . . ?
B4 B8 B12 B11 63.71(16) . . . . ?
B7 B8 B12 B11 -37.34(13) . . . . ?
B9 B8 B12 B11 101.25(15) . . . . ?
B5 B8 B12 B10 -63.74(16) . . . . ?
B4 B8 B12 B10 -0.10(17) . . . . ?
B7 B8 B12 B10 -101.16(14) . . . . ?
B9 B8 B12 B10 37.43(12) . . . . ?
B5 B8 B12 B7 37.41(13) . . . . ?
B4 B8 B12 B7 101.05(14) . . . . ?
B9 B8 B12 B7 138.59(14) . . . . ?
B5 B8 B12 B9 -101.18(15) . . . . ?
B4 B8 B12 B9 -37.54(12) . . . . ?
B7 B8 B12 B9 -138.59(14) . . . . ?
B3 B10 B12 B11 -101.08(14) . . . . ?
B2 B10 B12 B11 -37.17(13) . . . . ?
B9 B10 B12 B11 -138.50(13) . . . . ?
B3 B10 B12 B8 0.02(17) . . . . ?
B2 B10 B12 B8 63.93(16) . . . . ?
B9 B10 B12 B8 -37.40(12) . . . . ?
B11 B10 B12 B8 101.10(14) . . . . ?
B3 B10 B12 B7 -63.45(17) . . . . ?
B2 B10 B12 B7 0.45(18) . . . . ?
B9 B10 B12 B7 -100.88(14) . . . . ?
B11 B10 B12 B7 37.62(12) . . . . ?
B3 B10 B12 B9 37.43(12) . . . . ?
B2 B10 B12 B9 101.33(14) . . . . ?
B11 B10 B12 B9 138.50(13) . . . . ?
B5 B7 B12 B11 100.92(14) . . . . ?
B6 B7 B12 B11 37.33(13) . . . . ?
B8 B7 B12 B11 138.30(14) . . . . ?
B5 B7 B12 B8 -37.38(13) . . . . ?
B6 B7 B12 B8 -100.97(14) . . . . ?
B11 B7 B12 B8 -138.30(14) . . . . ?
B5 B7 B12 B10 63.16(17) . . . . ?
B6 B7 B12 B10 -0.42(18) . . . . ?
B11 B7 B12 B10 -37.75(13) . . . . ?
B8 B7 B12 B10 100.55(15) . . . . ?
B5 B7 B12 B9 -0.34(18) . . . . ?
B6 B7 B12 B9 -63.93(17) . . . . ?
B11 B7 B12 B9 -101.26(15) . . . . ?
B8 B7 B12 B9 37.04(13) . . . . ?
B4 B9 B12 B11 -63.10(17) . . . . ?
B3 B9 B12 B11 0.24(18) . . . . ?
B8 B9 B12 B11 -100.71(14) . . . . ?
B10 B9 B12 B11 37.38(13) . . . . ?
B4 B9 B12 B8 37.60(12) . . . . ?
B3 B9 B12 B8 100.95(14) . . . . ?
B10 B9 B12 B8 138.08(13) . . . . ?
B4 B9 B12 B10 -100.48(14) . . . . ?
B3 B9 B12 B10 -37.14(12) . . . . ?
B8 B9 B12 B10 -138.08(13) . . . . ?
B4 B9 B12 B7 0.52(18) . . . . ?
B3 B9 B12 B7 63.86(17) . . . . ?
B8 B9 B12 B7 -37.09(13) . . . . ?
B10 B9 B12 B7 101.00(14) . . . . ?
C6A N1A C2A C3A -0.1(3) . . . . ?
C7A N1A C2A C3A -176.07(16) . . . . ?
N1A C2A C3A C4A 0.3(3) . . . . ?
C2A C3A C4A C5A -0.5(3) . . . . ?
C3A C4A C5A C6A 0.5(3) . . . . ?
C2A N1A C6A C5A 0.1(3) . . . . ?
C7A N1A C6A C5A 176.00(17) . . . . ?
C4A C5A C6A N1A -0.3(3) . . . . ?
C6A N1A C7A C8A -85.5(2) . . . . ?
C2A N1A C7A C8A 90.52(19) . . . . ?
N1A C7A C8A C9A -168.66(15) . . . . ?
C7A C8A C9A C10A -60.4(2) . . . . ?
B3A C1A B2A B11A -102.62(13) . . . . ?
B5A C1A B2A B11A 3.61(17) . . . . ?
B6A C1A B2A B11A 39.98(12) . . . . ?
B4A C1A B2A B11A -66.33(16) . . . . ?
B5A C1A B2A B3A 106.23(14) . . . . ?
B6A C1A B2A B3A 142.60(13) . . . . ?
B4A C1A B2A B3A 36.29(13) . . . . ?
B3A C1A B2A B10A -40.05(12) . . . . ?
B5A C1A B2A B10A 66.17(16) . . . . ?
B6A C1A B2A B10A 102.55(14) . . . . ?
B4A C1A B2A B10A -3.76(18) . . . . ?
B3A C1A B2A B6A -142.60(13) . . . . ?
B5A C1A B2A B6A -36.37(13) . . . . ?
B4A C1A B2A B6A -106.31(15) . . . . ?
B2A C1A B3A B10A 40.28(12) . . . . ?
B5A C1A B3A B10A -66.17(16) . . . . ?
B6A C1A B3A B10A 3.71(17) . . . . ?
B4A C1A B3A B10A -102.68(13) . . . . ?
B5A C1A B3A B2A -106.45(15) . . . . ?
B6A C1A B3A B2A -36.57(13) . . . . ?
B4A C1A B3A B2A -142.95(13) . . . . ?
B2A C1A B3A B9A 103.17(13) . . . . ?
B5A C1A B3A B9A -3.28(18) . . . . ?
B6A C1A B3A B9A 66.60(16) . . . . ?
B4A C1A B3A B9A -39.78(12) . . . . ?
B2A C1A B3A B4A 142.95(13) . . . . ?
B5A C1A B3A B4A 36.50(13) . . . . ?
B6A C1A B3A B4A 106.38(15) . . . . ?
B11A B2A B3A C1A 96.17(13) . . . . ?
B10A B2A B3A C1A 133.85(13) . . . . ?
B6A B2A B3A C1A 33.04(12) . . . . ?
C1A B2A B3A B10A -133.85(13) . . . . ?
B11A B2A B3A B10A -37.68(12) . . . . ?
B6A B2A B3A B10A -100.81(14) . . . . ?
C1A B2A B3A B9A -96.27(13) . . . . ?
B11A B2A B3A B9A -0.10(17) . . . . ?
B10A B2A B3A B9A 37.58(12) . . . . ?
B6A B2A B3A B9A -63.23(15) . . . . ?
C1A B2A B3A B4A -32.84(11) . . . . ?
B11A B2A B3A B4A 63.33(15) . . . . ?
B10A B2A B3A B4A 101.01(13) . . . . ?
B6A B2A B3A B4A 0.20(16) . . . . ?
B3A C1A B4A B8A 102.68(13) . . . . ?
B2A C1A B4A B8A 66.46(16) . . . . ?
B5A C1A B4A B8A -39.84(12) . . . . ?
B6A C1A B4A B8A -3.78(16) . . . . ?
B3A C1A B4A B9A 39.77(12) . . . . ?
B2A C1A B4A B9A 3.54(18) . . . . ?
B5A C1A B4A B9A -102.75(13) . . . . ?
B6A C1A B4A B9A -66.69(15) . . . . ?
B3A C1A B4A B5A 142.51(13) . . . . ?
B2A C1A B4A B5A 106.29(15) . . . . ?
B6A C1A B4A B5A 36.05(12) . . . . ?
B2A C1A B4A B3A -36.22(13) . . . . ?
B5A C1A B4A B3A -142.51(13) . . . . ?
B6A C1A B4A B3A -106.46(14) . . . . ?
B10A B3A B4A C1A 96.46(14) . . . . ?
B2A B3A B4A C1A 32.80(12) . . . . ?
B9A B3A B4A C1A 134.29(13) . . . . ?
C1A B3A B4A B8A -96.20(14) . . . . ?
B10A B3A B4A B8A 0.26(17) . . . . ?
B2A B3A B4A B8A -63.40(16) . . . . ?
B9A B3A B4A B8A 38.10(12) . . . . ?
C1A B3A B4A B9A -134.29(13) . . . . ?
B10A B3A B4A B9A -37.84(12) . . . . ?
B2A B3A B4A B9A -101.50(13) . . . . ?
C1A B3A B4A B5A -32.97(11) . . . . ?
B10A B3A B4A B5A 63.49(15) . . . . ?
B2A B3A B4A B5A -0.17(16) . . . . ?
B9A B3A B4A B5A 101.33(13) . . . . ?
B3A C1A B5A B7A 66.26(16) . . . . ?
B2A C1A B5A B7A -3.70(17) . . . . ?
B6A C1A B5A B7A -40.16(12) . . . . ?
B4A C1A B5A B7A 102.87(13) . . . . ?
B3A C1A B5A B8A 3.34(18) . . . . ?
B2A C1A B5A B8A -66.61(16) . . . . ?
B6A C1A B5A B8A -103.08(14) . . . . ?
B4A C1A B5A B8A 39.95(12) . . . . ?
B3A C1A B5A B6A 106.41(15) . . . . ?
B2A C1A B5A B6A 36.46(13) . . . . ?
B4A C1A B5A B6A 143.02(13) . . . . ?
B3A C1A B5A B4A -36.61(13) . . . . ?
B2A C1A B5A B4A -106.56(14) . . . . ?
B6A C1A B5A B4A -143.02(13) . . . . ?
B8A B4A B5A C1A 134.19(13) . . . . ?
B9A B4A B5A C1A 96.18(13) . . . . ?
B3A B4A B5A C1A 32.91(11) . . . . ?
C1A B4A B5A B7A -96.59(13) . . . . ?
B8A B4A B5A B7A 37.61(12) . . . . ?
B9A B4A B5A B7A -0.40(17) . . . . ?
B3A B4A B5A B7A -63.68(15) . . . . ?
C1A B4A B5A B8A -134.19(13) . . . . ?
B9A B4A B5A B8A -38.01(12) . . . . ?
B3A B4A B5A B8A -101.29(13) . . . . ?
C1A B4A B5A B6A -32.83(12) . . . . ?
B8A B4A B5A B6A 101.37(13) . . . . ?
B9A B4A B5A B6A 63.36(16) . . . . ?
B3A B4A B5A B6A 0.08(16) . . . . ?
B3A C1A B6A B11A -3.60(18) . . . . ?
B2A C1A B6A B11A -40.10(12) . . . . ?
B5A C1A B6A B11A 102.61(13) . . . . ?
B4A C1A B6A B11A 66.57(15) . . . . ?
B3A C1A B6A B7A -66.37(16) . . . . ?
B2A C1A B6A B7A -102.87(13) . . . . ?
B5A C1A B6A B7A 39.84(11) . . . . ?
B4A C1A B6A B7A 3.80(16) . . . . ?
B3A C1A B6A B5A -106.21(14) . . . . ?
B2A C1A B6A B5A -142.72(12) . . . . ?
B4A C1A B6A B5A -36.04(12) . . . . ?
B3A C1A B6A B2A 36.50(13) . . . . ?
B5A C1A B6A B2A 142.72(12) . . . . ?
B4A C1A B6A B2A 106.68(13) . . . . ?
B7A B5A B6A C1A 134.05(12) . . . . ?
B8A B5A B6A C1A 96.46(14) . . . . ?
B4A B5A B6A C1A 32.88(11) . . . . ?
C1A B5A B6A B11A -96.19(13) . . . . ?
B7A B5A B6A B11A 37.85(12) . . . . ?
B8A B5A B6A B11A 0.27(18) . . . . ?
B4A B5A B6A B11A -63.32(16) . . . . ?
C1A B5A B6A B7A -134.05(12) . . . . ?
B8A B5A B6A B7A -37.58(12) . . . . ?
B4A B5A B6A B7A -101.17(13) . . . . ?
C1A B5A B6A B2A -32.84(11) . . . . ?
B7A B5A B6A B2A 101.21(13) . . . . ?
B8A B5A B6A B2A 63.63(16) . . . . ?
B4A B5A B6A B2A 0.04(16) . . . . ?
B11A B2A B6A C1A -133.89(13) . . . . ?
B3A B2A B6A C1A -33.03(12) . . . . ?
B10A B2A B6A C1A -96.23(14) . . . . ?
C1A B2A B6A B11A 133.89(13) . . . . ?
B3A B2A B6A B11A 100.86(13) . . . . ?
B10A B2A B6A B11A 37.66(12) . . . . ?
C1A B2A B6A B7A 96.01(14) . . . . ?
B11A B2A B6A B7A -37.88(12) . . . . ?
B3A B2A B6A B7A 62.98(16) . . . . ?
B10A B2A B6A B7A -0.22(18) . . . . ?
C1A B2A B6A B5A 32.88(11) . . . . ?
B11A B2A B6A B5A -101.00(13) . . . . ?
B3A B2A B6A B5A -0.15(16) . . . . ?
B10A B2A B6A B5A -63.35(16) . . . . ?
C1A B5A B7A B6A 39.48(11) . . . . ?
B8A B5A B7A B6A 138.44(13) . . . . ?
B4A B5A B7A B6A 101.12(14) . . . . ?
C1A B5A B7A B12A -61.21(15) . . . . ?
B8A B5A B7A B12A 37.76(12) . . . . ?
B6A B5A B7A B12A -100.69(13) . . . . ?
B4A B5A B7A B12A 0.43(17) . . . . ?
C1A B5A B7A B8A -98.96(13) . . . . ?
B6A B5A B7A B8A -138.44(13) . . . . ?
B4A B5A B7A B8A -37.32(12) . . . . ?
C1A B5A B7A B11A 2.16(16) . . . . ?
B8A B5A B7A B11A 101.12(13) . . . . ?
B6A B5A B7A B11A -37.33(12) . . . . ?
B4A B5A B7A B11A 63.80(15) . . . . ?
C1A B6A B7A B5A -39.29(11) . . . . ?
B11A B6A B7A B5A -137.96(13) . . . . ?
B2A B6A B7A B5A -100.35(14) . . . . ?
C1A B6A B7A B12A 61.37(15) . . . . ?
B11A B6A B7A B12A -37.29(12) . . . . ?
B5A B6A B7A B12A 100.67(14) . . . . ?
B2A B6A B7A B12A 0.31(17) . . . . ?
C1A B6A B7A B8A -2.19(16) . . . . ?
B11A B6A B7A B8A -100.85(13) . . . . ?
B5A B6A B7A B8A 37.11(12) . . . . ?
B2A B6A B7A B8A -63.25(16) . . . . ?
C1A B6A B7A B11A 98.66(13) . . . . ?
B5A B6A B7A B11A 137.96(13) . . . . ?
B2A B6A B7A B11A 37.60(12) . . . . ?
C1A B5A B8A B4A -39.43(12) . . . . ?
B7A B5A B8A B4A -138.36(13) . . . . ?
B6A B5A B8A B4A -100.97(14) . . . . ?
C1A B5A B8A B7A 98.92(14) . . . . ?
B6A B5A B8A B7A 37.39(12) . . . . ?
B4A B5A B8A B7A 138.36(13) . . . . ?
C1A B5A B8A B12A 61.46(16) . . . . ?
B7A B5A B8A B12A -37.46(12) . . . . ?
B6A B5A B8A B12A -0.07(17) . . . . ?
B4A B5A B8A B12A 100.90(14) . . . . ?
C1A B5A B8A B9A -1.94(17) . . . . ?
B7A B5A B8A B9A -100.87(13) . . . . ?
B6A B5A B8A B9A -63.48(16) . . . . ?
B4A B5A B8A B9A 37.49(12) . . . . ?
C1A B4A B8A B5A 39.17(11) . . . . ?
B9A B4A B8A B5A 137.88(13) . . . . ?
B3A B4A B8A B5A 100.13(14) . . . . ?
C1A B4A B8A B7A 2.11(16) . . . . ?
B9A B4A B8A B7A 100.82(13) . . . . ?
B5A B4A B8A B7A -37.06(12) . . . . ?
B3A B4A B8A B7A 63.07(16) . . . . ?
C1A B4A B8A B12A -60.97(15) . . . . ?
B9A B4A B8A B12A 37.73(12) . . . . ?
B5A B4A B8A B12A -100.14(14) . . . . ?
B3A B4A B8A B12A -0.01(17) . . . . ?
C1A B4A B8A B9A -98.71(13) . . . . ?
B5A B4A B8A B9A -137.88(13) . . . . ?
B3A B4A B8A B9A -37.75(12) . . . . ?
B6A B7A B8A B5A -37.27(12) . . . . ?
B12A B7A B8A B5A -137.74(13) . . . . ?
B11A B7A B8A B5A -100.34(13) . . . . ?
B5A B7A B8A B4A 37.32(12) . . . . ?
B6A B7A B8A B4A 0.05(16) . . . . ?
B12A B7A B8A B4A -100.41(13) . . . . ?
B11A B7A B8A B4A -63.01(15) . . . . ?
B5A B7A B8A B12A 137.74(13) . . . . ?
B6A B7A B8A B12A 100.46(13) . . . . ?
B11A B7A B8A B12A 37.40(12) . . . . ?
B5A B7A B8A B9A 100.49(13) . . . . ?
B6A B7A B8A B9A 63.22(15) . . . . ?
B12A B7A B8A B9A -37.25(12) . . . . ?
B11A B7A B8A B9A 0.16(16) . . . . ?
C1A B4A B9A B3A -39.00(12) . . . . ?
B8A B4A B9A B3A -137.77(13) . . . . ?
B5A B4A B9A B3A -100.12(14) . . . . ?
C1A B4A B9A B10A -1.76(16) . . . . ?
B8A B4A B9A B10A -100.52(13) . . . . ?
B5A B4A B9A B10A -62.88(16) . . . . ?
B3A B4A B9A B10A 37.24(12) . . . . ?
C1A B4A B9A B8A 98.76(13) . . . . ?
B5A B4A B9A B8A 37.64(12) . . . . ?
B3A B4A B9A B8A 137.77(13) . . . . ?
C1A B4A B9A B12A 61.33(15) . . . . ?
B8A B4A B9A B12A -37.43(12) . . . . ?
B5A B4A B9A B12A 0.21(17) . . . . ?
B3A B4A B9A B12A 100.33(14) . . . . ?
C1A B3A B9A B4A 39.27(12) . . . . ?
B10A B3A B9A B4A 138.04(13) . . . . ?
B2A B3A B9A B4A 100.67(13) . . . . ?
C1A B3A B9A B10A -98.77(13) . . . . ?
B2A B3A B9A B10A -37.37(12) . . . . ?
B4A B3A B9A B10A -138.04(13) . . . . ?
C1A B3A B9A B8A 1.80(16) . . . . ?
B10A B3A B9A B8A 100.57(13) . . . . ?
B2A B3A B9A B8A 63.20(15) . . . . ?
B4A B3A B9A B8A -37.46(12) . . . . ?
C1A B3A B9A B12A -61.12(15) . . . . ?
B10A B3A B9A B12A 37.65(11) . . . . ?
B2A B3A B9A B12A 0.28(16) . . . . ?
B4A B3A B9A B12A -100.38(13) . . . . ?
B5A B8A B9A B4A -37.70(13) . . . . ?
B7A B8A B9A B4A -100.70(14) . . . . ?
B12A B8A B9A B4A -137.76(13) . . . . ?
B5A B8A B9A B3A 0.09(17) . . . . ?
B4A B8A B9A B3A 37.79(12) . . . . ?
B7A B8A B9A B3A -62.91(15) . . . . ?
B12A B8A B9A B3A -99.97(14) . . . . ?
B5A B8A B9A B10A 62.90(15) . . . . ?
B4A B8A B9A B10A 100.59(13) . . . . ?
B7A B8A B9A B10A -0.10(16) . . . . ?
B12A B8A B9A B10A -37.17(11) . . . . ?
B5A B8A B9A B12A 100.06(14) . . . . ?
B4A B8A B9A B12A 137.76(13) . . . . ?
B7A B8A B9A B12A 37.06(12) . . . . ?
C1A B3A B10A B2A -39.55(11) . . . . ?
B9A B3A B10A B2A -138.47(13) . . . . ?
B4A B3A B10A B2A -100.99(13) . . . . ?
C1A B3A B10A B11A -2.20(16) . . . . ?
B2A B3A B10A B11A 37.35(12) . . . . ?
B9A B3A B10A B11A -101.12(13) . . . . ?
B4A B3A B10A B11A -63.64(15) . . . . ?
C1A B3A B10A B12A 61.03(15) . . . . ?
B2A B3A B10A B12A 100.58(14) . . . . ?
B9A B3A B10A B12A -37.90(12) . . . . ?
B4A B3A B10A B12A -0.41(16) . . . . ?
C1A B3A B10A B9A 98.93(13) . . . . ?
B2A B3A B10A B9A 138.47(13) . . . . ?
B4A B3A B10A B9A 37.49(12) . . . . ?
C1A B2A B10A B3A 39.48(12) . . . . ?
B11A B2A B10A B3A 138.06(13) . . . . ?
B6A B2A B10A B3A 100.70(14) . . . . ?
C1A B2A B10A B11A -98.58(14) . . . . ?
B3A B2A B10A B11A -138.06(13) . . . . ?
B6A B2A B10A B11A -37.36(12) . . . . ?
C1A B2A B10A B12A -61.18(16) . . . . ?
B11A B2A B10A B12A 37.41(12) . . . . ?
B3A B2A B10A B12A -100.65(14) . . . . ?
B6A B2A B10A B12A 0.05(17) . . . . ?
C1A B2A B10A B9A 2.36(17) . . . . ?
B11A B2A B10A B9A 100.95(13) . . . . ?
B3A B2A B10A B9A -37.11(12) . . . . ?
B6A B2A B10A B9A 63.59(16) . . . . ?
B4A B9A B10A B3A -37.58(12) . . . . ?
B8A B9A B10A B3A -100.46(13) . . . . ?
B12A B9A B10A B3A -137.56(12) . . . . ?
B4A B9A B10A B2A -0.38(17) . . . . ?
B3A B9A B10A B2A 37.21(12) . . . . ?
B8A B9A B10A B2A -63.25(15) . . . . ?
B12A B9A B10A B2A -100.36(14) . . . . ?
B4A B9A B10A B11A 62.89(15) . . . . ?
B3A B9A B10A B11A 100.47(13) . . . . ?
B8A B9A B10A B11A 0.01(16) . . . . ?
B12A B9A B10A B11A -37.09(11) . . . . ?
B4A B9A B10A B12A 99.98(13) . . . . ?
B3A B9A B10A B12A 137.56(12) . . . . ?
B8A B9A B10A B12A 37.10(11) . . . . ?
C1A B6A B11A B2A 39.36(12) . . . . ?
B7A B6A B11A B2A 137.99(13) . . . . ?
B5A B6A B11A B2A 100.53(14) . . . . ?
C1A B6A B11A B12A -61.53(15) . . . . ?
B7A B6A B11A B12A 37.10(12) . . . . ?
B5A B6A B11A B12A -0.36(17) . . . . ?
B2A B6A B11A B12A -100.89(13) . . . . ?
C1A B6A B11A B10A 1.94(16) . . . . ?
B7A B6A B11A B10A 100.56(13) . . . . ?
B5A B6A B11A B10A 63.10(16) . . . . ?
B2A B6A B11A B10A -37.43(12) . . . . ?
C1A B6A B11A B7A -98.63(14) . . . . ?
B5A B6A B11A B7A -37.46(12) . . . . ?
B2A B6A B11A B7A -137.99(13) . . . . ?
C1A B2A B11A B6A -39.45(12) . . . . ?
B3A B2A B11A B6A -100.65(13) . . . . ?
B10A B2A B11A B6A -138.07(13) . . . . ?
C1A B2A B11A B12A 61.08(15) . . . . ?
B3A B2A B11A B12A -0.13(16) . . . . ?
B10A B2A B11A B12A -37.54(12) . . . . ?
B6A B2A B11A B12A 100.53(13) . . . . ?
C1A B2A B11A B10A 98.62(13) . . . . ?
B3A B2A B11A B10A 37.41(12) . . . . ?
B6A B2A B11A B10A 138.07(13) . . . . ?
C1A B2A B11A B7A -1.97(16) . . . . ?
B3A B2A B11A B7A -63.18(15) . . . . ?
B10A B2A B11A B7A -100.59(13) . . . . ?
B6A B2A B11A B7A 37.48(12) . . . . ?
B3A B10A B11A B6A 0.16(17) . . . . ?
B2A B10A B11A B6A 37.65(12) . . . . ?
B12A B10A B11A B6A -100.35(13) . . . . ?
B9A B10A B11A B6A -63.15(15) . . . . ?
B3A B10A B11A B2A -37.49(12) . . . . ?
B12A B10A B11A B2A -138.00(13) . . . . ?
B9A B10A B11A B2A -100.80(13) . . . . ?
B3A B10A B11A B12A 100.51(13) . . . . ?
B2A B10A B11A B12A 138.00(13) . . . . ?
B9A B10A B11A B12A 37.20(11) . . . . ?
B3A B10A B11A B7A 63.39(15) . . . . ?
B2A B10A B11A B7A 100.88(13) . . . . ?
B12A B10A B11A B7A -37.12(11) . . . . ?
B9A B10A B11A B7A 0.08(16) . . . . ?
B5A B7A B11A B6A 37.59(12) . . . . ?
B12A B7A B11A B6A 138.23(13) . . . . ?
B8A B7A B11A B6A 100.79(14) . . . . ?
B5A B7A B11A B2A -0.11(16) . . . . ?
B6A B7A B11A B2A -37.70(12) . . . . ?
B12A B7A B11A B2A 100.53(13) . . . . ?
B8A B7A B11A B2A 63.08(15) . . . . ?
B5A B7A B11A B12A -100.65(13) . . . . ?
B6A B7A B11A B12A -138.23(13) . . . . ?
B8A B7A B11A B12A -37.45(12) . . . . ?
B5A B7A B11A B10A -63.35(15) . . . . ?
B6A B7A B11A B10A -100.93(14) . . . . ?
B12A B7A B11A B10A 37.30(11) . . . . ?
B8A B7A B11A B10A -0.15(16) . . . . ?
B5A B7A B12A B11A 100.63(13) . . . . ?
B6A B7A B12A B11A 37.10(12) . . . . ?
B8A B7A B12A B11A 138.23(13) . . . . ?
B5A B7A B12A B8A -37.60(12) . . . . ?
B6A B7A B12A B8A -101.13(14) . . . . ?
B11A B7A B12A B8A -138.23(13) . . . . ?
B5A B7A B12A B10A 63.25(15) . . . . ?
B6A B7A B12A B10A -0.28(17) . . . . ?
B8A B7A B12A B10A 100.85(14) . . . . ?
B11A B7A B12A B10A -37.38(12) . . . . ?
B5A B7A B12A B9A -0.30(17) . . . . ?
B6A B7A B12A B9A -63.83(16) . . . . ?
B8A B7A B12A B9A 37.30(12) . . . . ?
B11A B7A B12A B9A -100.93(14) . . . . ?
B6A B11A B12A B7A -37.17(12) . . . . ?
B2A B11A B12A B7A -100.86(13) . . . . ?
B10A B11A B12A B7A -138.28(13) . . . . ?
B6A B11A B12A B8A 0.32(17) . . . . ?
B2A B11A B12A B8A -63.37(15) . . . . ?
B10A B11A B12A B8A -100.80(13) . . . . ?
B7A B11A B12A B8A 37.49(12) . . . . ?
B6A B11A B12A B10A 101.11(14) . . . . ?
B2A B11A B12A B10A 37.43(11) . . . . ?
B7A B11A B12A B10A 138.28(13) . . . . ?
B6A B11A B12A B9A 63.99(15) . . . . ?
B2A B11A B12A B9A 0.30(16) . . . . ?
B10A B11A B12A B9A -37.12(11) . . . . ?
B7A B11A B12A B9A 101.16(13) . . . . ?
B5A B8A B12A B7A 37.41(12) . . . . ?
B4A B8A B12A B7A 100.87(13) . . . . ?
B9A B8A B12A B7A 138.43(13) . . . . ?
B5A B8A B12A B11A -0.15(17) . . . . ?
B4A B8A B12A B11A 63.31(16) . . . . ?
B7A B8A B12A B11A -37.56(12) . . . . ?
B9A B8A B12A B11A 100.87(13) . . . . ?
B5A B8A B12A B10A -63.70(16) . . . . ?
B4A B8A B12A B10A -0.24(17) . . . . ?
B7A B8A B12A B10A -101.11(13) . . . . ?
B9A B8A B12A B10A 37.32(12) . . . . ?
B5A B8A B12A B9A -101.02(14) . . . . ?
B4A B8A B12A B9A -37.56(12) . . . . ?
B7A B8A B12A B9A -138.43(13) . . . . ?
B3A B10A B12A B7A -63.26(15) . . . . ?
B2A B10A B12A B7A 0.14(17) . . . . ?
B11A B10A B12A B7A 37.50(12) . . . . ?
B9A B10A B12A B7A -101.03(13) . . . . ?
B3A B10A B12A B11A -100.76(13) . . . . ?
B2A B10A B12A B11A -37.36(12) . . . . ?
B9A B10A B12A B11A -138.53(12) . . . . ?
B3A B10A B12A B8A 0.40(16) . . . . ?
B2A B10A B12A B8A 63.80(16) . . . . ?
B11A B10A B12A B8A 101.16(13) . . . . ?
B9A B10A B12A B8A -37.38(11) . . . . ?
B3A B10A B12A B9A 37.78(11) . . . . ?
B2A B10A B12A B9A 101.18(13) . . . . ?
B11A B10A B12A B9A 138.53(12) . . . . ?
B4A B9A B12A B7A 0.05(17) . . . . ?
B3A B9A B12A B7A 63.49(15) . . . . ?
B10A B9A B12A B7A 100.99(13) . . . . ?
B8A B9A B12A B7A -37.31(12) . . . . ?
B4A B9A B12A B11A -63.80(15) . . . . ?
B3A B9A B12A B11A -0.36(15) . . . . ?
B10A B9A B12A B11A 37.14(11) . . . . ?
B8A B9A B12A B11A -101.16(13) . . . . ?
B4A B9A B12A B8A 37.36(12) . . . . ?
B3A B9A B12A B8A 100.80(13) . . . . ?
B10A B9A B12A B8A 138.29(12) . . . . ?
B4A B9A B12A B10A -100.93(13) . . . . ?
B3A B9A B12A B10A -37.50(11) . . . . ?
B8A B9A B12A B10A -138.29(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.037

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.

# Formatted by publCIF


# Attachment '1_MOD.cif'

#data_New_Global_Publ_Block

data_1
_database_code_depnum_ccdc_archive 'CCDC 676575'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H26 B9 N'
_chemical_formula_sum            'C11 H26 B9 N'
_chemical_formula_weight         269.62

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
_symmetry_int_tables_number      19

_chemical_absolute_configuration syn
# Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
#
# rm : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration.
# ad : absolute configuration established by anomalous dispersion effects
# in diffraction measurements on the crystal.
# rmad : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration and confirmed by anomalous dispersion
# effects in diffraction measurements on the crystal.
# syn : absolute configuration has not been established by anomalous
# dispersion effects in diffraction measurements on the crystal.
# The enantiomer has been assigned by reference to an unchanging
# chiral centre in the synthetic procedure.
# unk : absolute configuration is unknown, there being no firm chemical
# evidence for its assignment to hand and it having not been
# established by anomalous dispersion effects in diffraction
# measurements on the crystal. An arbitrary choice of enantiomer
# has been made.
# . : inapplicable.
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2643(9)
_cell_length_b                   12.1189(14)
_cell_length_c                   14.5636(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1635.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9919

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            10767
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         28.46
_reflns_number_total             2342
_reflns_number_gt                1832
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2342
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.16490(19) 0.39520(17) 0.67100(13) 0.0235(5) Uani 1 1 d . . .
C1 C 0.0114(2) 0.30003(19) 0.91520(16) 0.0213(5) Uani 1 1 d . . .
H1A H -0.053(2) 0.238(2) 0.9215(16) 0.020(6) Uiso 1 1 d . . .
C2 C -0.0542(2) 0.41733(19) 0.90662(16) 0.0220(5) Uani 1 1 d . . .
H2A H -0.160(3) 0.418(2) 0.9059(18) 0.039(7) Uiso 1 1 d . . .
C3 C -0.1496(3) 0.2913(2) 0.70079(16) 0.0273(5) Uani 1 1 d . . .
H3A H -0.058(3) 0.259(2) 0.6849(18) 0.037(7) Uiso 1 1 d . . .
C5 C -0.3756(3) 0.3009(3) 0.77599(17) 0.0353(7) Uani 1 1 d . . .
H5A H -0.450(3) 0.266(3) 0.814(2) 0.048(8) Uiso 1 1 d . . .
C7 C -0.2840(3) 0.4531(2) 0.69225(18) 0.0309(6) Uani 1 1 d . . .
H7A H -0.286(3) 0.527(2) 0.6656(17) 0.032(7) Uiso 1 1 d . . .
C4 C -0.2538(3) 0.2431(2) 0.75370(18) 0.0322(6) Uani 1 1 d . . .
H4A H -0.234(3) 0.171(2) 0.7720(19) 0.036(8) Uiso 1 1 d . . .
C10 C -0.1112(4) 0.3179(3) 0.4759(2) 0.0403(7) Uani 1 1 d . . .
H10B H -0.177(3) 0.280(3) 0.515(2) 0.053(9) Uiso 1 1 d . . .
H10A H -0.012(3) 0.289(3) 0.487(2) 0.059(10) Uiso 1 1 d . . .
C8 C -0.0554(3) 0.4455(2) 0.60903(17) 0.0313(6) Uani 1 1 d . . .
H8A H 0.032(3) 0.407(2) 0.6226(16) 0.024(6) Uiso 1 1 d . . .
H8B H -0.044(3) 0.521(2) 0.631(2) 0.040(8) Uiso 1 1 d . . .
C6 C -0.3904(3) 0.4079(3) 0.7444(2) 0.0369(7) Uani 1 1 d . . .
H6A H -0.467(3) 0.448(2) 0.7599(19) 0.038(8) Uiso 1 1 d . . .
C9 C -0.1018(3) 0.4354(2) 0.51011(18) 0.0318(6) Uani 1 1 d . . .
H9B H -0.198(3) 0.478(2) 0.5019(18) 0.038(8) Uiso 1 1 d . . .
H9A H -0.026(3) 0.478(2) 0.475(2) 0.047(8) Uiso 1 1 d . . .
C11 C -0.1556(3) 0.3102(3) 0.37592(19) 0.0498(8) Uani 1 1 d . . .
H11A H -0.2502 0.3449 0.3677 0.075 Uiso 1 1 calc R . .
H11B H -0.1610 0.2325 0.3577 0.075 Uiso 1 1 calc R . .
H11C H -0.0841 0.3483 0.3377 0.075 Uiso 1 1 calc R . .
B1 B 0.0391(3) 0.5040(2) 0.84946(18) 0.0228(6) Uani 1 1 d . . .
H1 H -0.013(2) 0.571(2) 0.8132(17) 0.033(7) Uiso 1 1 d . . .
B2 B 0.2000(3) 0.4299(3) 0.81379(18) 0.0249(6) Uani 1 1 d . . .
H2 H 0.265(3) 0.451(2) 0.7553(19) 0.035(7) Uiso 1 1 d . . .
H23 H 0.113(3) 0.362(3) 0.792(2) 0.052(9) Uiso 1 1 d . . .
B3 B 0.1614(3) 0.2898(2) 0.85863(18) 0.0232(6) Uani 1 1 d . . .
H3 H 0.197(2) 0.211(2) 0.8271(15) 0.021(6) Uiso 1 1 d . . .
B4 B 0.0120(3) 0.3781(2) 1.01186(18) 0.0226(6) Uani 1 1 d . . .
H4 H -0.059(3) 0.361(2) 1.0721(16) 0.031(7) Uiso 1 1 d . . .
B5 B 0.0370(3) 0.5135(2) 0.97124(19) 0.0239(6) Uani 1 1 d . . .
H5 H -0.017(3) 0.583(2) 1.0083(19) 0.040(7) Uiso 1 1 d . . .
B6 B 0.2015(2) 0.5180(2) 0.91108(18) 0.0228(5) Uani 1 1 d . . .
H6 H 0.272(2) 0.590(2) 0.9097(17) 0.029(6) Uiso 1 1 d . . .
B7 B 0.2804(3) 0.3808(2) 0.91612(19) 0.0221(5) Uani 1 1 d . . .
H7 H 0.400(2) 0.3683(19) 0.9208(15) 0.020(6) Uiso 1 1 d . . .
B8 B 0.1629(3) 0.2985(2) 0.98192(18) 0.0223(5) Uani 1 1 d . . .
H8 H 0.190(2) 0.224(2) 1.0196(17) 0.024(6) Uiso 1 1 d . . .
B9 B 0.1866(3) 0.4368(2) 1.01335(17) 0.0231(5) Uani 1 1 d . . .
H9 H 0.242(2) 0.459(2) 1.0793(16) 0.023(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0218(9) 0.0232(11) 0.0254(10) -0.0008(8) -0.0010(7) -0.0043(8)
C1 0.0217(10) 0.0169(12) 0.0253(11) -0.0003(10) -0.0004(8) -0.0018(9)
C2 0.0186(10) 0.0196(12) 0.0278(12) 0.0000(10) -0.0019(9) 0.0007(9)
C3 0.0320(13) 0.0254(14) 0.0244(12) -0.0013(11) -0.0036(9) 0.0016(11)
C5 0.0396(14) 0.0434(18) 0.0229(13) -0.0037(12) 0.0028(10) -0.0181(14)
C7 0.0312(12) 0.0242(14) 0.0371(15) 0.0000(12) -0.0034(10) 0.0010(11)
C4 0.0499(15) 0.0242(14) 0.0224(12) 0.0006(11) -0.0032(10) -0.0056(12)
C10 0.0511(17) 0.0387(18) 0.0312(15) 0.0014(13) 0.0011(12) -0.0005(15)
C8 0.0262(12) 0.0326(16) 0.0350(14) 0.0002(12) 0.0021(10) -0.0085(12)
C6 0.0247(12) 0.0456(19) 0.0403(15) -0.0064(14) 0.0051(11) 0.0021(13)
C9 0.0319(12) 0.0303(15) 0.0331(14) 0.0089(12) 0.0043(10) 0.0010(12)
C11 0.0624(18) 0.056(2) 0.0312(15) -0.0056(15) 0.0027(13) 0.0093(18)
B1 0.0215(12) 0.0199(14) 0.0268(13) 0.0033(11) -0.0056(9) 0.0008(12)
B2 0.0238(12) 0.0270(15) 0.0237(13) 0.0033(12) 0.0031(10) -0.0012(12)
B3 0.0256(12) 0.0197(14) 0.0243(13) -0.0006(11) -0.0007(10) 0.0017(12)
B4 0.0232(12) 0.0210(14) 0.0237(13) -0.0011(11) 0.0033(10) 0.0004(11)
B5 0.0243(12) 0.0193(14) 0.0280(14) 0.0005(11) 0.0010(10) -0.0015(12)
B6 0.0209(11) 0.0217(14) 0.0257(13) 0.0018(12) -0.0025(10) -0.0022(10)
B7 0.0193(11) 0.0217(13) 0.0253(13) 0.0044(12) -0.0015(10) -0.0017(10)
B8 0.0222(11) 0.0223(14) 0.0225(12) 0.0020(11) -0.0012(9) 0.0000(12)
B9 0.0228(12) 0.0232(14) 0.0233(13) -0.0011(12) -0.0028(9) -0.0065(11)

_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 C3 1.340(3) . yes
N1 C7 1.344(3) . yes
N1 C8 1.489(3) . yes
C1 C2 1.551(3) . ?
C1 B3 1.620(3) . ?
C1 B4 1.696(4) . ?
C1 B8 1.707(3) . ?
C1 H1A 0.96(2) . ?
C2 B1 1.595(3) . ?
C2 B4 1.718(3) . ?
C2 B5 1.720(4) . ?
C2 H2A 0.98(3) . ?
C3 C4 1.366(4) . ?
C3 H3A 0.96(3) . ?
C5 C4 1.368(4) . ?
C5 C6 1.382(4) . ?
C5 H5A 0.98(3) . ?
C7 C6 1.359(4) . ?
C7 H7A 0.97(3) . ?
C4 H4A 0.93(3) . ?
C10 C9 1.512(4) . ?
C10 C11 1.515(4) . ?
C10 H10B 0.95(3) . ?
C10 H10A 1.00(3) . ?
C8 C9 1.508(4) . ?
C8 H8A 0.96(2) . ?
C8 H8B 0.98(3) . ?
C6 H6A 0.89(3) . ?
C9 H9B 1.03(3) . ?
C9 H9A 1.00(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B1 B6 1.761(3) . ?
B1 B5 1.777(4) . ?
B1 B2 1.816(4) . ?
B1 H1 1.09(3) . ?
B2 B7 1.769(4) . ?
B2 B6 1.774(4) . ?
B2 B3 1.854(4) . ?
B2 H2 1.08(3) . ?
B2 H23 1.20(3) . ?
B3 B7 1.770(4) . ?
B3 B8 1.799(4) . ?
B3 H23 1.38(3) . ?
B3 H3 1.11(2) . ?
B4 B8 1.753(4) . ?
B4 B5 1.760(4) . ?
B4 B9 1.767(4) . ?
B4 H4 1.12(2) . ?
B5 B6 1.759(4) . ?
B5 B9 1.779(4) . ?
B5 H5 1.12(3) . ?
B6 B9 1.791(4) . ?
B6 B7 1.818(4) . ?
B6 H6 1.09(2) . ?
B7 B8 1.760(4) . ?
B7 B9 1.795(4) . ?
B7 H7 1.12(2) . ?
B8 B9 1.750(4) . ?
B8 H8 1.08(2) . ?
B9 H9 1.12(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C7 120.2(2) . . yes
C3 N1 C8 120.6(2) . . yes
C7 N1 C8 119.1(2) . . yes
C2 C1 B3 111.42(19) . . ?
C2 C1 B4 63.70(15) . . ?
B3 C1 B4 117.53(18) . . ?
C2 C1 B8 112.18(19) . . ?
B3 C1 B8 65.40(15) . . ?
B4 C1 B8 62.02(15) . . ?
C2 C1 H1A 118.4(14) . . ?
B3 C1 H1A 121.5(14) . . ?
B4 C1 H1A 110.8(14) . . ?
B8 C1 H1A 116.7(14) . . ?
C1 C2 B1 115.71(18) . . ?
C1 C2 B4 62.26(15) . . ?
B1 C2 B4 117.07(18) . . ?
C1 C2 B5 112.64(17) . . ?
B1 C2 B5 64.74(15) . . ?
B4 C2 B5 61.59(15) . . ?
C1 C2 H2A 113.7(16) . . ?
B1 C2 H2A 121.9(16) . . ?
B4 C2 H2A 111.7(16) . . ?
B5 C2 H2A 119.3(16) . . ?
N1 C3 C4 120.7(2) . . ?
N1 C3 H3A 113.4(17) . . ?
C4 C3 H3A 125.8(17) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5A 119.4(18) . . ?
C6 C5 H5A 121.7(18) . . ?
N1 C7 C6 120.9(3) . . ?
N1 C7 H7A 113.6(15) . . ?
C6 C7 H7A 125.4(15) . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4A 115.1(17) . . ?
C5 C4 H4A 125.1(17) . . ?
C9 C10 C11 113.0(3) . . ?
C9 C10 H10B 107.5(18) . . ?
C11 C10 H10B 111.5(19) . . ?
C9 C10 H10A 103.0(19) . . ?
C11 C10 H10A 112(2) . . ?
H10B C10 H10A 109(3) . . ?
N1 C8 C9 110.6(2) . . ?
N1 C8 H8A 104.7(15) . . ?
C9 C8 H8A 113.6(14) . . ?
N1 C8 H8B 105.0(17) . . ?
C9 C8 H8B 115.0(17) . . ?
H8A C8 H8B 107(2) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6A 120.0(19) . . ?
C5 C6 H6A 120.5(18) . . ?
C8 C9 C10 114.1(2) . . ?
C8 C9 H9B 108.4(15) . . ?
C10 C9 H9B 112.3(15) . . ?
C8 C9 H9A 104.0(17) . . ?
C10 C9 H9A 110.6(17) . . ?
H9B C9 H9A 107(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 B1 B6 105.08(18) . . ?
C2 B1 B5 61.03(15) . . ?
B6 B1 B5 59.64(14) . . ?
C2 B1 B2 105.6(2) . . ?
B6 B1 B2 59.43(15) . . ?
B5 B1 B2 109.04(18) . . ?
C2 B1 H1 120.4(13) . . ?
B6 B1 H1 123.9(13) . . ?
B5 B1 H1 115.6(13) . . ?
B2 B1 H1 126.8(13) . . ?
B7 B2 B6 61.72(15) . . ?
B7 B2 B1 105.74(18) . . ?
B6 B2 B1 58.72(14) . . ?
B7 B2 B3 58.43(15) . . ?
B6 B2 B3 105.74(18) . . ?
B1 B2 B3 101.17(17) . . ?
B7 B2 H2 120.7(13) . . ?
B6 B2 H2 118.8(14) . . ?
B1 B2 H2 124.6(14) . . ?
B3 B2 H2 127.4(15) . . ?
B7 B2 H23 106.0(15) . . ?
B6 B2 H23 129.5(14) . . ?
B1 B2 H23 82.5(14) . . ?
B3 B2 H23 48.1(15) . . ?
H2 B2 H23 109(2) . . ?
C1 B3 B7 104.25(19) . . ?
C1 B3 B8 59.64(14) . . ?
B7 B3 B8 59.09(15) . . ?
C1 B3 B2 105.92(19) . . ?
B7 B3 B2 58.38(15) . . ?
B8 B3 B2 107.2(2) . . ?
C1 B3 H23 92.0(12) . . ?
B7 B3 H23 98.2(13) . . ?
B8 B3 H23 132.1(13) . . ?
B2 B3 H23 40.2(12) . . ?
C1 B3 H3 122.0(12) . . ?
B7 B3 H3 123.2(12) . . ?
B8 B3 H3 117.4(12) . . ?
B2 B3 H3 125.9(12) . . ?
H23 B3 H3 110.3(18) . . ?
C1 B4 C2 54.04(14) . . ?
C1 B4 B8 59.30(14) . . ?
C2 B4 B8 102.40(18) . . ?
C1 B4 B5 103.98(19) . . ?
C2 B4 B5 59.25(15) . . ?
B8 B4 B5 108.92(19) . . ?
C1 B4 B9 103.73(17) . . ?
C2 B4 B9 103.07(18) . . ?
B8 B4 B9 59.62(15) . . ?
B5 B4 B9 60.56(15) . . ?
C1 B4 H4 122.9(13) . . ?
C2 B4 H4 122.8(13) . . ?
B8 B4 H4 124.2(13) . . ?
B5 B4 H4 121.2(13) . . ?
B9 B4 H4 127.4(12) . . ?
C2 B5 B6 100.01(18) . . ?
C2 B5 B4 59.16(15) . . ?
B6 B5 B4 108.07(19) . . ?
C2 B5 B1 54.23(14) . . ?
B6 B5 B1 59.70(15) . . ?
B4 B5 B1 106.1(2) . . ?
C2 B5 B9 102.53(18) . . ?
B6 B5 B9 60.81(15) . . ?
B4 B5 B9 59.93(15) . . ?
B1 B5 B9 107.56(19) . . ?
C2 B5 H5 123.6(13) . . ?
B6 B5 H5 127.2(13) . . ?
B4 B5 H5 118.8(13) . . ?
B1 B5 H5 122.2(14) . . ?
B9 B5 H5 125.3(14) . . ?
B5 B6 B1 60.66(14) . . ?
B5 B6 B2 111.85(18) . . ?
B1 B6 B2 61.84(15) . . ?
B5 B6 B9 60.13(15) . . ?
B1 B6 B9 107.77(18) . . ?
B2 B6 B9 109.46(19) . . ?
B5 B6 B7 107.47(18) . . ?
B1 B6 B7 106.06(18) . . ?
B2 B6 B7 59.02(15) . . ?
B9 B6 B7 59.64(15) . . ?
B5 B6 H6 123.7(12) . . ?
B1 B6 H6 125.6(13) . . ?
B2 B6 H6 118.1(13) . . ?
B9 B6 H6 120.0(13) . . ?
B7 B6 H6 119.3(12) . . ?
B8 B7 B2 112.86(18) . . ?
B8 B7 B3 61.26(14) . . ?
B2 B7 B3 63.18(16) . . ?
B8 B7 B9 58.98(15) . . ?
B2 B7 B9 109.47(18) . . ?
B3 B7 B9 107.86(17) . . ?
B8 B7 B6 106.93(17) . . ?
B2 B7 B6 59.25(15) . . ?
B3 B7 B6 107.46(17) . . ?
B9 B7 B6 59.44(15) . . ?
B8 B7 H7 120.1(12) . . ?
B2 B7 H7 120.9(12) . . ?
B3 B7 H7 124.1(12) . . ?
B9 B7 H7 118.9(12) . . ?
B6 B7 H7 121.6(12) . . ?
C1 B8 B9 104.01(19) . . ?
C1 B8 B4 58.68(14) . . ?
B9 B8 B4 60.59(15) . . ?
C1 B8 B7 101.11(18) . . ?
B9 B8 B7 61.49(15) . . ?
B4 B8 B7 108.5(2) . . ?
C1 B8 B3 54.96(14) . . ?
B9 B8 B3 108.6(2) . . ?
B4 B8 B3 105.93(19) . . ?
B7 B8 B3 59.65(15) . . ?
C1 B8 H8 119.3(12) . . ?
B9 B8 H8 129.2(13) . . ?
B4 B8 H8 121.2(12) . . ?
B7 B8 H8 126.9(12) . . ?
B3 B8 H8 117.3(13) . . ?
B8 B9 B4 59.79(15) . . ?
B8 B9 B5 108.20(18) . . ?
B4 B9 B5 59.51(15) . . ?
B8 B9 B6 108.56(18) . . ?
B4 B9 B6 106.35(18) . . ?
B5 B9 B6 59.06(14) . . ?
B8 B9 B7 59.53(15) . . ?
B4 B9 B7 106.36(18) . . ?
B5 B9 B7 107.64(18) . . ?
B6 B9 B7 60.92(15) . . ?
B8 B9 H9 120.9(13) . . ?
B4 B9 H9 122.0(12) . . ?
B5 B9 H9 121.7(12) . . ?
B6 B9 H9 122.8(13) . . ?
B7 B9 H9 122.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043