# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_john2_B16H18pic2_3b
_database_code_depnum_ccdc_archive 'CCDC 1441504'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_john2_B16H18pic2_3b 
;
PROBLEM: Short Inter XH3 .. XHn     H87B   ..  H10X    ..       1.79 Ang.
RESPONSE: A consequence of incomplete disorder modelling
;
_vrf_PLAT031_john2_B16H18pic2_3b 
;
PROBLEM: Refined Extinction Parameter within Range ......      1.250 Sigma
RESPONSE: Not a problem!
;

# Added during the CSD deposition process: Wednesday 9th of December 2015 02:51:06 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
6',9'-bis(pyridine)-arachno-decaborano-[10',5':5,6]-nido-decaborane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H32 B16 N2'
_chemical_formula_sum            'C12 H32 B16 N2'
_chemical_formula_weight         377.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3215(2)
_cell_length_b                   18.2213(6)
_cell_length_c                   12.2492(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.762(3)
_cell_angle_gamma                90
_cell_volume                     2263.20(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16004
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      58.82

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.027
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6887
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15715
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_full        24.407
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6239
_reflns_number_gt                5625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_refine_special_details          'Disorder of boron cage, partially resolved'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+1.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6239
_refine_ls_number_parameters     381
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2943(2) 0.18276(14) 0.4007(2) 0.0341(5) Uani 1 1 d . U . . .
H1 H 0.187(2) 0.1716(13) 0.3733(19) 0.027(6) Uiso 1 1 d . . . . .
B2 B 0.3633(2) 0.19245(12) 0.5435(2) 0.0284(5) Uani 1 1 d . U . . .
H2 H 0.305(3) 0.1863(15) 0.607(2) 0.044(8) Uiso 1 1 d . . . . .
B3 B 0.4099(3) 0.11808(14) 0.4704(3) 0.0398(6) Uani 1 1 d . U . . .
H3 H 0.388(3) 0.0586(16) 0.487(2) 0.048(8) Uiso 1 1 d . . . . .
B4 B 0.4075(3) 0.13904(18) 0.3266(3) 0.0445(7) Uani 1 1 d D U . . .
H4 H 0.372(4) 0.093(2) 0.262(3) 0.080(11) Uiso 1 1 d . . . . .
B5 B 0.3495(2) 0.26923(12) 0.45020(19) 0.0264(4) Uani 1 1 d . U . . .
B6 B 0.4952(2) 0.25726(12) 0.5523(2) 0.0267(4) Uani 1 1 d . U . . .
B7 B 0.5337(3) 0.16694(13) 0.5580(2) 0.0321(5) Uani 1 1 d . U . . .
H7 H 0.592(2) 0.1386(14) 0.637(2) 0.032(6) Uiso 1 1 d . . . . .
B8 B 0.5609(3) 0.13456(16) 0.4237(3) 0.0400(6) Uani 1 1 d D U . . .
H8 H 0.628(3) 0.0904(16) 0.425(2) 0.046(8) Uiso 1 1 d . . . . .
B9 B 0.5229(6) 0.1947(2) 0.2995(5) 0.0361(9) Uani 0.699(7) 1 d D U P A 1
H9 H 0.563(5) 0.193(3) 0.228(4) 0.055(13) Uiso 0.699(7) 1 d . . P A 1
B10 B 0.3627(3) 0.22945(19) 0.3056(3) 0.0295(8) Uani 0.699(7) 1 d . U P A 1
H10 H 0.300(3) 0.2548(19) 0.234(3) 0.029(9) Uiso 0.699(7) 1 d . . P A 1
H89 H 0.603(5) 0.193(2) 0.390(3) 0.072(19) Uiso 0.699(7) 1 d D . P A 1
H910 H 0.477(4) 0.253(2) 0.312(3) 0.036(10) Uiso 0.699(7) 1 d . . P A 1
B9X B 0.5829(14) 0.1949(6) 0.3399(12) 0.040(2) Uani 0.301(7) 1 d D U P A 2
H9X H 0.633(8) 0.196(4) 0.271(7) 0.022(19) Uiso 0.301(7) 1 d . . P A 2
B10X B 0.6242(8) 0.2132(4) 0.4835(7) 0.0299(18) Uani 0.301(7) 1 d . U P A 2
H10X H 0.722(8) 0.225(4) 0.526(7) 0.03(2) Uiso 0.301(7) 1 d . . P A 2
H89X H 0.462(4) 0.195(4) 0.300(7) 0.04(3) Uiso 0.301(7) 1 d D . P A 2
H91X H 0.600(7) 0.249(4) 0.392(6) 0.023(18) Uiso 0.301(7) 1 d . . P A 2
B1' B 0.4708(2) 0.33805(12) 0.4743(2) 0.0275(4) Uani 1 1 d . U . . .
H1' H 0.529(3) 0.3553(15) 0.412(2) 0.039(7) Uiso 1 1 d . . . . .
B2' B 0.4143(2) 0.40543(11) 0.55905(18) 0.0238(4) Uani 1 1 d . U . . .
H2' H 0.444(2) 0.4617(14) 0.547(2) 0.034(7) Uiso 1 1 d . . . . .
B3' B 0.2570(2) 0.40117(11) 0.58488(18) 0.0224(4) Uani 1 1 d . U . . .
H3' H 0.192(2) 0.3609(13) 0.6075(19) 0.024(6) Uiso 1 1 d . . . . .
B4' B 0.3002(2) 0.36570(12) 0.45257(19) 0.0269(4) Uani 1 1 d . U . . .
H4' H 0.257(3) 0.3915(15) 0.374(2) 0.039(7) Uiso 1 1 d . . . . .
B7' B 0.5358(2) 0.34428(12) 0.6209(2) 0.0257(4) Uani 1 1 d . U . . .
H7' H 0.639(3) 0.3575(15) 0.647(2) 0.039(7) Uiso 1 1 d . . . . .
B8' B 0.4118(2) 0.38780(11) 0.69601(18) 0.0224(4) Uani 1 1 d . U . . .
H8' H 0.380(2) 0.3453(13) 0.7475(19) 0.024(6) Uiso 1 1 d . . . . .
H54' H 0.249(3) 0.3089(16) 0.466(2) 0.046(8) Uiso 1 1 d . . . . .
H67' H 0.512(2) 0.2843(13) 0.655(2) 0.030(6) Uiso 1 1 d . . . . .
N31 N 0.18928(15) 0.47790(8) 0.58439(13) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.2173(2) 0.53600(11) 0.52446(18) 0.0287(4) Uani 1 1 d . . . . .
H32 H 0.2729 0.5292 0.4716 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1677(2) 0.60467(11) 0.53766(18) 0.0307(4) Uani 1 1 d . . . . .
H33 H 0.1889 0.6443 0.4937 0.037 Uiso 1 1 calc R U . . .
C34 C 0.08677(19) 0.61683(10) 0.61466(17) 0.0256(4) Uani 1 1 d . . . . .
C35 C 0.0547(2) 0.55587(11) 0.67250(18) 0.0294(4) Uani 1 1 d . . . . .
H35 H -0.0026 0.5611 0.7243 0.035 Uiso 1 1 calc R U . . .
C36 C 0.10535(18) 0.48817(10) 0.65510(17) 0.0257(4) Uani 1 1 d . . . . .
H36 H 0.0804 0.4471 0.6943 0.031 Uiso 1 1 calc R U . . .
C37 C 0.0392(2) 0.69220(11) 0.6349(2) 0.0362(5) Uani 1 1 d . . . . .
H37A H -0.0086 0.7127 0.5649 0.054 Uiso 1 1 calc R U . . .
H37B H 0.1148 0.7236 0.6641 0.054 Uiso 1 1 calc R U . . .
H37C H -0.0198 0.6897 0.6889 0.054 Uiso 1 1 calc R U . . .
N81 N 0.45668(16) 0.45695(9) 0.76912(13) 0.0243(3) Uani 1 1 d . . . . .
C82 C 0.5660(2) 0.49572(12) 0.76496(19) 0.0355(5) Uani 1 1 d . . . . .
H82 H 0.6255 0.4783 0.7203 0.043 Uiso 1 1 calc R U . . .
C83 C 0.5946(3) 0.56013(13) 0.8237(2) 0.0424(6) Uani 1 1 d . . . . .
H83 H 0.6732 0.5862 0.8194 0.051 Uiso 1 1 calc R U . . .
C84 C 0.5096(3) 0.58690(12) 0.88878(19) 0.0398(6) Uani 1 1 d . . . . .
C85 C 0.3988(2) 0.54541(13) 0.89482(18) 0.0376(5) Uani 1 1 d . . . . .
H85 H 0.3385 0.5615 0.9396 0.045 Uiso 1 1 calc R U . . .
C86 C 0.3758(2) 0.48113(12) 0.83631(17) 0.0299(4) Uani 1 1 d . . . . .
H86 H 0.3007 0.4527 0.8432 0.036 Uiso 1 1 calc R U . . .
C87 C 0.5366(4) 0.65781(15) 0.9508(2) 0.0595(8) Uani 1 1 d . . . . .
H87A H 0.4728 0.6949 0.9170 0.089 Uiso 1 1 calc R U . . .
H87B H 0.6261 0.6745 0.9475 0.089 Uiso 1 1 calc R U . . .
H87C H 0.5287 0.6504 1.0286 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.12(2) . ?
B1 B2 1.770(4) . ?
B1 B3 1.778(4) . ?
B1 B4 1.795(4) . ?
B1 B5 1.745(3) . ?
B1 B10 1.699(4) . ?
B2 H2 1.08(3) . ?
B2 B3 1.740(3) . ?
B2 B5 1.795(3) . ?
B2 B6 1.790(3) . ?
B2 B7 1.796(3) . ?
B3 H3 1.13(3) . ?
B3 B4 1.799(5) . ?
B3 B7 1.751(4) . ?
B3 B8 1.783(4) . ?
B4 H4 1.16(4) . ?
B4 B8 1.796(4) . ?
B4 B9 1.644(6) . ?
B4 B10 1.717(5) . ?
B4 B9X 2.057(15) . ?
B4 H89X 1.24(3) . ?
B5 B6 1.781(3) . ?
B5 B10 1.942(4) . ?
B5 B1' 1.758(3) . ?
B5 B4' 1.832(3) . ?
B5 H54' 1.31(3) . ?
B6 B7 1.692(3) . ?
B6 B10X 1.883(8) . ?
B6 B1' 1.748(3) . ?
B6 B7' 1.807(3) . ?
B6 H67' 1.33(2) . ?
B7 H7 1.16(2) . ?
B7 B8 1.819(4) . ?
B7 B10X 1.653(8) . ?
B8 H8 1.06(3) . ?
B8 B9 1.856(7) . ?
B8 H89 1.25(3) . ?
B8 B9X 1.550(13) . ?
B8 B10X 1.685(9) . ?
B9 H9 1.04(5) . ?
B9 B10 1.785(6) . ?
B9 H89 1.25(3) . ?
B9 H910 1.19(4) . ?
B10 H10 1.09(3) . ?
B10 H910 1.25(4) . ?
B9X H9X 1.07(8) . ?
B9X B10X 1.763(17) . ?
B9X H89X 1.26(3) . ?
B9X H91X 1.17(8) . ?
B10X H10X 1.07(8) . ?
B10X H91X 1.28(8) . ?
B1' H1' 1.10(3) . ?
B1' B2' 1.775(3) . ?
B1' B4' 1.803(3) . ?
B1' B7' 1.800(3) . ?
B2' H2' 1.09(3) . ?
B2' B3' 1.713(3) . ?
B2' B4' 1.743(3) . ?
B2' B7' 1.742(3) . ?
B2' B8' 1.713(3) . ?
B3' H3' 1.06(2) . ?
B3' B4' 1.874(3) . ?
B3' B8' 1.911(3) . ?
B3' N31 1.563(2) . ?
B4' H4' 1.09(3) . ?
B4' H54' 1.19(3) . ?
B7' H7' 1.08(3) . ?
B7' B8' 1.885(3) . ?
B7' H67' 1.21(2) . ?
B8' H8' 1.09(2) . ?
B8' N81 1.565(3) . ?
N31 C32 1.350(2) . ?
N31 C36 1.348(2) . ?
C32 H32 0.950 . ?
C32 C33 1.373(3) . ?
C33 H33 0.950 . ?
C33 C34 1.389(3) . ?
C34 C35 1.390(3) . ?
C34 C37 1.494(3) . ?
C35 H35 0.950 . ?
C35 C36 1.372(3) . ?
C36 H36 0.950 . ?
C37 H37A 0.980 . ?
C37 H37B 0.980 . ?
C37 H37C 0.980 . ?
N81 C82 1.341(3) . ?
N81 C86 1.351(2) . ?
C82 H82 0.950 . ?
C82 C83 1.380(3) . ?
C83 H83 0.950 . ?
C83 C84 1.380(4) . ?
C84 C85 1.385(4) . ?
C84 C87 1.499(3) . ?
C85 H85 0.950 . ?
C85 C86 1.370(3) . ?
C86 H86 0.950 . ?
C87 H87A 0.980 . ?
C87 H87B 0.980 . ?
C87 H87C 0.980 . ?

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
H1 B1 B2 120.6(12) . . ?
H1 B1 B3 124.3(12) . . ?
H1 B1 B4 118.1(12) . . ?
H1 B1 B5 120.7(12) . . ?
H1 B1 B10 113.7(12) . . ?
B2 B1 B3 58.75(15) . . ?
B2 B1 B4 111.36(18) . . ?
B2 B1 B5 61.42(13) . . ?
B2 B1 B10 119.0(2) . . ?
B3 B1 B4 60.46(16) . . ?
B3 B1 B5 106.58(18) . . ?
B3 B1 B10 109.5(2) . . ?
B4 B1 B5 112.04(19) . . ?
B4 B1 B10 58.80(18) . . ?
B5 B1 B10 68.62(17) . . ?
B1 B2 H2 121.8(15) . . ?
B1 B2 B3 60.86(16) . . ?
B1 B2 B5 58.62(14) . . ?
B1 B2 B6 106.67(17) . . ?
B1 B2 B7 106.17(16) . . ?
H2 B2 B3 122.4(15) . . ?
H2 B2 B5 123.6(15) . . ?
H2 B2 B6 123.2(15) . . ?
H2 B2 B7 124.9(15) . . ?
B3 B2 B5 106.04(18) . . ?
B3 B2 B6 105.37(16) . . ?
B3 B2 B7 59.35(15) . . ?
B5 B2 B6 59.57(13) . . ?
B5 B2 B7 103.00(16) . . ?
B6 B2 B7 56.30(13) . . ?
B1 B3 B2 60.38(14) . . ?
B1 B3 H3 125.4(15) . . ?
B1 B3 B4 60.24(16) . . ?
B1 B3 B7 107.75(17) . . ?
B1 B3 B8 106.4(2) . . ?
B2 B3 H3 124.8(15) . . ?
B2 B3 B4 112.6(2) . . ?
B2 B3 B7 61.90(14) . . ?
B2 B3 B8 112.07(18) . . ?
H3 B3 B4 114.1(15) . . ?
H3 B3 B7 121.8(15) . . ?
H3 B3 B8 115.8(14) . . ?
B4 B3 B7 111.5(2) . . ?
B4 B3 B8 60.17(17) . . ?
B7 B3 B8 61.92(16) . . ?
B1 B4 B3 59.30(16) . . ?
B1 B4 H4 120.6(18) . . ?
B1 B4 B8 105.17(19) . . ?
B1 B4 B9 113.1(2) . . ?
B1 B4 B10 57.81(17) . . ?
B1 B4 B9X 112.8(3) . . ?
B1 B4 H89X 98(4) . . ?
B3 B4 H4 117.5(18) . . ?
B3 B4 B8 59.49(17) . . ?
B3 B4 B9 116.8(3) . . ?
B3 B4 B10 107.7(2) . . ?
B3 B4 B9X 100.2(4) . . ?
B3 B4 H89X 121(4) . . ?
H4 B4 B8 123.3(19) . . ?
H4 B4 B9 117.0(18) . . ?
H4 B4 B10 122.9(19) . . ?
H4 B4 B9X 124.9(18) . . ?
H4 B4 H89X 121(5) . . ?
B8 B4 B9 65.1(3) . . ?
B8 B4 B10 108.8(2) . . ?
B8 B4 B9X 46.8(4) . . ?
B8 B4 H89X 80(3) . . ?
B9 B4 B10 64.1(2) . . ?
B9X B4 H89X 35(2) . . ?
B1 B5 B2 59.96(14) . . ?
B1 B5 B6 108.16(17) . . ?
B1 B5 B10 54.57(15) . . ?
B1 B5 B1' 151.48(17) . . ?
B1 B5 B4' 142.97(19) . . ?
B1 B5 H54' 109.4(13) . . ?
B2 B5 B6 60.07(13) . . ?
B2 B5 B10 106.19(17) . . ?
B2 B5 B1' 118.66(18) . . ?
B2 B5 B4' 136.65(16) . . ?
B2 B5 H54' 107.8(12) . . ?
B6 B5 B10 113.64(17) . . ?
B6 B5 B1' 59.19(13) . . ?
B6 B5 B4' 107.87(15) . . ?
B6 B5 H54' 123.5(12) . . ?
B10 B5 B1' 104.49(17) . . ?
B10 B5 B4' 116.08(18) . . ?
B10 B5 H54' 122.3(12) . . ?
B1' B5 B4' 60.25(13) . . ?
B1' B5 H54' 98.1(12) . . ?
B4' B5 H54' 40.4(12) . . ?
B2 B6 B5 60.36(13) . . ?
B2 B6 B7 62.02(14) . . ?
B2 B6 B10X 106.5(3) . . ?
B2 B6 B1' 119.50(18) . . ?
B2 B6 B7' 135.64(16) . . ?
B2 B6 H67' 105.3(11) . . ?
B5 B6 B7 108.02(17) . . ?
B5 B6 B10X 108.2(3) . . ?
B5 B6 B1' 59.75(13) . . ?
B5 B6 B7' 108.15(15) . . ?
B5 B6 H67' 124.2(11) . . ?
B7 B6 B10X 54.8(3) . . ?
B7 B6 B1' 148.32(18) . . ?
B7 B6 B7' 143.34(19) . . ?
B7 B6 H67' 109.4(11) . . ?
B10X B6 B1' 99.0(3) . . ?
B10X B6 B7' 117.4(3) . . ?
B10X B6 H67' 127.0(11) . . ?
B1' B6 B7' 60.82(13) . . ?
B1' B6 H67' 100.7(11) . . ?
B7' B6 H67' 42.1(11) . . ?
B2 B7 B3 58.75(14) . . ?
B2 B7 B6 61.68(13) . . ?
B2 B7 H7 123.1(12) . . ?
B2 B7 B8 107.92(18) . . ?
B2 B7 B10X 117.2(3) . . ?
B3 B7 B6 109.28(18) . . ?
B3 B7 H7 119.4(13) . . ?
B3 B7 B8 59.91(15) . . ?
B3 B7 B10X 110.1(3) . . ?
B6 B7 H7 123.3(13) . . ?
B6 B7 B8 110.67(19) . . ?
B6 B7 B10X 68.5(3) . . ?
H7 B7 B8 117.7(12) . . ?
H7 B7 B10X 115.3(13) . . ?
B8 B7 B10X 57.8(3) . . ?
B3 B8 B4 60.34(17) . . ?
B3 B8 B7 58.16(15) . . ?
B3 B8 H8 118.6(16) . . ?
B3 B8 B9 107.4(2) . . ?
B3 B8 H89 129(3) . . ?
B3 B8 B9X 125.3(5) . . ?
B3 B8 B10X 107.1(3) . . ?
B4 B8 B7 108.60(18) . . ?
B4 B8 H8 122.4(16) . . ?
B4 B8 B9 53.5(2) . . ?
B4 B8 H89 93.3(18) . . ?
B4 B8 B9X 75.5(6) . . ?
B4 B8 B10X 118.2(3) . . ?
B7 B8 H8 116.5(16) . . ?
B7 B8 B9 120.4(2) . . ?
B7 B8 H89 98(2) . . ?
B7 B8 B9X 115.8(5) . . ?
B7 B8 B10X 56.1(3) . . ?
H8 B8 B9 119.6(15) . . ?
H8 B8 H89 113(3) . . ?
H8 B8 B9X 111.6(16) . . ?
H8 B8 B10X 116.1(16) . . ?
B9 B8 H89 42.1(17) . . ?
B9X B8 B10X 65.9(6) . . ?
B4 B9 B8 61.4(2) . . ?
B4 B9 H9 125(3) . . ?
B4 B9 B10 59.9(2) . . ?
B4 B9 H89 101.0(18) . . ?
B4 B9 H910 101.8(19) . . ?
B8 B9 H9 128(3) . . ?
B8 B9 B10 103.3(2) . . ?
B8 B9 H89 42.1(17) . . ?
B8 B9 H910 116.7(18) . . ?
H9 B9 B10 124(3) . . ?
H9 B9 H89 116(4) . . ?
H9 B9 H910 112(3) . . ?
B10 B9 H89 116(3) . . ?
B10 B9 H910 44.1(18) . . ?
H89 B9 H910 97(3) . . ?
B1 B10 B4 63.39(18) . . ?
B1 B10 B5 56.81(15) . . ?
B1 B10 B9 111.0(3) . . ?
B1 B10 H10 120.2(18) . . ?
B1 B10 H910 129.7(17) . . ?
B4 B10 B5 106.5(2) . . ?
B4 B10 B9 55.9(2) . . ?
B4 B10 H10 128.9(18) . . ?
B4 B10 H910 95.6(18) . . ?
B5 B10 B9 113.2(3) . . ?
B5 B10 H10 116.4(18) . . ?
B5 B10 H910 92.2(17) . . ?
B9 B10 H10 122.1(18) . . ?
B9 B10 H910 41.5(18) . . ?
H10 B10 H910 109(3) . . ?
B4 B9X B8 57.7(5) . . ?
B4 B9X H9X 120(5) . . ?
B4 B9X B10X 102.6(6) . . ?
B4 B9X H89X 34(2) . . ?
B4 B9X H91X 120(4) . . ?
B8 B9X H9X 134(4) . . ?
B8 B9X B10X 60.7(6) . . ?
B8 B9X H89X 90(3) . . ?
B8 B9X H91X 105(4) . . ?
H9X B9X B10X 136(5) . . ?
H9X B9X H89X 106(6) . . ?
H9X B9X H91X 111(6) . . ?
B10X B9X H89X 115(5) . . ?
B10X B9X H91X 47(4) . . ?
H89X B9X H91X 104(6) . . ?
B6 B10X B7 56.7(3) . . ?
B6 B10X B8 108.0(4) . . ?
B6 B10X B9X 117.9(6) . . ?
B6 B10X H10X 112(4) . . ?
B6 B10X H91X 98(3) . . ?
B7 B10X B8 66.0(3) . . ?
B7 B10X B9X 113.5(7) . . ?
B7 B10X H10X 115(4) . . ?
B7 B10X H91X 135(3) . . ?
B8 B10X B9X 53.4(5) . . ?
B8 B10X H10X 130(4) . . ?
B8 B10X H91X 93(4) . . ?
B9X B10X H10X 124(4) . . ?
B9X B10X H91X 42(4) . . ?
H10X B10X H91X 110(6) . . ?
B5 B1' B6 61.06(13) . . ?
B5 B1' H1' 123.6(14) . . ?
B5 B1' B2' 106.86(15) . . ?
B5 B1' B4' 61.91(13) . . ?
B5 B1' B7' 109.49(16) . . ?
B6 B1' H1' 125.2(14) . . ?
B6 B1' B2' 106.99(15) . . ?
B6 B1' B4' 110.68(15) . . ?
B6 B1' B7' 61.22(13) . . ?
H1' B1' B2' 119.3(14) . . ?
H1' B1' B4' 117.7(14) . . ?
H1' B1' B7' 121.4(14) . . ?
B2' B1' B4' 58.30(13) . . ?
B2' B1' B7' 58.32(12) . . ?
B4' B1' B7' 107.55(15) . . ?
B1' B2' H2' 116.2(13) . . ?
B1' B2' B3' 120.20(16) . . ?
B1' B2' B4' 61.64(13) . . ?
B1' B2' B7' 61.55(13) . . ?
B1' B2' B8' 120.64(16) . . ?
H2' B2' B3' 111.4(13) . . ?
H2' B2' B4' 117.0(13) . . ?
H2' B2' B7' 117.9(13) . . ?
H2' B2' B8' 111.6(13) . . ?
B3' B2' B4' 65.69(13) . . ?
B3' B2' B7' 121.41(15) . . ?
B3' B2' B8' 67.83(13) . . ?
B4' B2' B7' 113.01(15) . . ?
B4' B2' B8' 121.57(16) . . ?
B7' B2' B8' 66.12(13) . . ?
B2' B3' H3' 137.9(12) . . ?
B2' B3' B4' 57.94(12) . . ?
B2' B3' B8' 56.09(12) . . ?
B2' B3' N31 113.43(14) . . ?
H3' B3' B4' 104.5(12) . . ?
H3' B3' B8' 102.0(12) . . ?
H3' B3' N31 108.5(12) . . ?
B4' B3' B8' 105.64(14) . . ?
B4' B3' N31 118.93(15) . . ?
B8' B3' N31 115.51(15) . . ?
B5 B4' B1' 57.84(12) . . ?
B5 B4' B2' 105.05(16) . . ?
B5 B4' B3' 117.14(15) . . ?
B5 B4' H4' 118.1(14) . . ?
B5 B4' H54' 45.5(13) . . ?
B1' B4' B2' 60.06(13) . . ?
B1' B4' B3' 110.63(16) . . ?
B1' B4' H4' 118.7(14) . . ?
B1' B4' H54' 100.6(14) . . ?
B2' B4' B3' 56.38(12) . . ?
B2' B4' H4' 126.2(14) . . ?
B2' B4' H54' 120.9(14) . . ?
B3' B4' H4' 119.3(14) . . ?
B3' B4' H54' 89.7(14) . . ?
H4' B4' H54' 112(2) . . ?
B6 B7' B1' 57.96(13) . . ?
B6 B7' B2' 105.85(16) . . ?
B6 B7' H7' 117.6(14) . . ?
B6 B7' B8' 118.45(15) . . ?
B6 B7' H67' 47.5(11) . . ?
B1' B7' B2' 60.14(13) . . ?
B1' B7' H7' 118.0(14) . . ?
B1' B7' B8' 110.66(15) . . ?
B1' B7' H67' 103.0(12) . . ?
B2' B7' H7' 125.1(14) . . ?
B2' B7' B8' 56.20(11) . . ?
B2' B7' H67' 123.4(12) . . ?
H7' B7' B8' 119.0(14) . . ?
H7' B7' H67' 110.7(18) . . ?
B8' B7' H67' 90.7(12) . . ?
B2' B8' B3' 56.07(12) . . ?
B2' B8' B7' 57.68(12) . . ?
B2' B8' H8' 139.8(12) . . ?
B2' B8' N81 110.65(15) . . ?
B3' B8' B7' 105.05(14) . . ?
B3' B8' H8' 101.7(12) . . ?
B3' B8' N81 115.06(14) . . ?
B7' B8' H8' 106.7(12) . . ?
B7' B8' N81 117.56(15) . . ?
H8' B8' N81 109.3(12) . . ?
B3' N31 C32 124.24(16) . . ?
B3' N31 C36 117.56(15) . . ?
C32 N31 C36 117.98(16) . . ?
N31 C32 H32 119.1 . . ?
N31 C32 C33 121.90(19) . . ?
H32 C32 C33 119.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.66(18) . . ?
H33 C33 C34 119.7 . . ?
C33 C34 C35 116.68(17) . . ?
C33 C34 C37 121.11(18) . . ?
C35 C34 C37 122.20(19) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.34(19) . . ?
H35 C35 C36 119.8 . . ?
N31 C36 C35 122.29(17) . . ?
N31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
B8' N81 C82 124.31(16) . . ?
B8' N81 C86 117.44(17) . . ?
C82 N81 C86 118.15(18) . . ?
N81 C82 H82 119.1 . . ?
N81 C82 C83 121.9(2) . . ?
H82 C82 C83 119.1 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.3(2) . . ?
H83 C83 C84 119.8 . . ?
C83 C84 C85 117.3(2) . . ?
C83 C84 C87 121.3(3) . . ?
C85 C84 C87 121.4(2) . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.2(2) . . ?
H85 C85 C86 119.9 . . ?
N81 C86 C85 122.1(2) . . ?
N81 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B1 B2 B5 135.29(18) . . . . ?
B3 B1 B2 B6 98.62(18) . . . . ?
B3 B1 B2 B7 39.70(16) . . . . ?
B4 B1 B2 B3 -31.1(2) . . . . ?
B4 B1 B2 B5 104.2(2) . . . . ?
B4 B1 B2 B6 67.6(2) . . . . ?
B4 B1 B2 B7 8.6(2) . . . . ?
B5 B1 B2 B3 -135.29(18) . . . . ?
B5 B1 B2 B6 -36.67(15) . . . . ?
B5 B1 B2 B7 -95.59(17) . . . . ?
B10 B1 B2 B3 -96.3(2) . . . . ?
B10 B1 B2 B5 39.0(2) . . . . ?
B10 B1 B2 B6 2.3(3) . . . . ?
B10 B1 B2 B7 -56.6(3) . . . . ?
B1 B2 B3 B4 31.3(2) . . . . ?
B1 B2 B3 B7 134.51(19) . . . . ?
B1 B2 B3 B8 96.9(2) . . . . ?
B5 B2 B3 B1 -38.68(16) . . . . ?
B5 B2 B3 B4 -7.4(3) . . . . ?
B5 B2 B3 B7 95.84(18) . . . . ?
B5 B2 B3 B8 58.2(3) . . . . ?
B6 B2 B3 B1 -100.80(19) . . . . ?
B6 B2 B3 B4 -69.5(2) . . . . ?
B6 B2 B3 B7 33.71(17) . . . . ?
B6 B2 B3 B8 -3.9(3) . . . . ?
B7 B2 B3 B1 -134.51(19) . . . . ?
B7 B2 B3 B4 -103.2(2) . . . . ?
B7 B2 B3 B8 -37.6(2) . . . . ?
B2 B1 B3 B4 -146.5(2) . . . . ?
B2 B1 B3 B7 -41.34(17) . . . . ?
B2 B1 B3 B8 -106.4(2) . . . . ?
B4 B1 B3 B2 146.5(2) . . . . ?
B4 B1 B3 B7 105.1(2) . . . . ?
B4 B1 B3 B8 40.03(19) . . . . ?
B5 B1 B3 B2 40.14(16) . . . . ?
B5 B1 B3 B4 -106.3(2) . . . . ?
B5 B1 B3 B7 -1.2(2) . . . . ?
B5 B1 B3 B8 -66.3(2) . . . . ?
B10 B1 B3 B2 112.8(2) . . . . ?
B10 B1 B3 B4 -33.7(2) . . . . ?
B10 B1 B3 B7 71.5(2) . . . . ?
B10 B1 B3 B8 6.3(3) . . . . ?
B2 B1 B4 B3 30.47(19) . . . . ?
B2 B1 B4 B8 -8.9(3) . . . . ?
B2 B1 B4 B9 -77.9(4) . . . . ?
B2 B1 B4 B10 -111.9(2) . . . . ?
B2 B1 B4 B9X -58.0(5) . . . . ?
B3 B1 B4 B8 -39.41(19) . . . . ?
B3 B1 B4 B9 -108.4(3) . . . . ?
B3 B1 B4 B10 -142.3(2) . . . . ?
B3 B1 B4 B9X -88.5(5) . . . . ?
B5 B1 B4 B3 97.1(2) . . . . ?
B5 B1 B4 B8 57.7(3) . . . . ?
B5 B1 B4 B9 -11.3(4) . . . . ?
B5 B1 B4 B10 -45.2(2) . . . . ?
B5 B1 B4 B9X 8.7(5) . . . . ?
B10 B1 B4 B3 142.3(2) . . . . ?
B10 B1 B4 B8 102.9(3) . . . . ?
B10 B1 B4 B9 33.9(3) . . . . ?
B1 B3 B4 B8 134.7(2) . . . . ?
B1 B3 B4 B9 102.3(3) . . . . ?
B1 B3 B4 B10 32.9(2) . . . . ?
B1 B3 B4 B9X 110.5(3) . . . . ?
B2 B3 B4 B1 -31.33(19) . . . . ?
B2 B3 B4 B8 103.3(2) . . . . ?
B2 B3 B4 B9 70.9(3) . . . . ?
B2 B3 B4 B10 1.6(3) . . . . ?
B2 B3 B4 B9X 79.2(4) . . . . ?
B7 B3 B4 B1 -98.74(19) . . . . ?
B7 B3 B4 B8 35.93(18) . . . . ?
B7 B3 B4 B9 3.5(3) . . . . ?
B7 B3 B4 B10 -65.9(3) . . . . ?
B7 B3 B4 B9X 11.8(4) . . . . ?
B8 B3 B4 B1 -134.7(2) . . . . ?
B8 B3 B4 B9 -32.4(3) . . . . ?
B8 B3 B4 B10 -101.8(2) . . . . ?
B8 B3 B4 B9X -24.2(3) . . . . ?
B2 B1 B5 B6 37.25(15) . . . . ?
B2 B1 B5 B10 143.78(19) . . . . ?
B2 B1 B5 B1' 95.5(4) . . . . ?
B2 B1 B5 B4' -128.9(3) . . . . ?
B3 B1 B5 B2 -38.87(16) . . . . ?
B3 B1 B5 B6 -1.6(2) . . . . ?
B3 B1 B5 B10 104.9(2) . . . . ?
B3 B1 B5 B1' 56.7(5) . . . . ?
B3 B1 B5 B4' -167.8(2) . . . . ?
B4 B1 B5 B2 -103.1(2) . . . . ?
B4 B1 B5 B6 -65.9(2) . . . . ?
B4 B1 B5 B10 40.7(2) . . . . ?
B4 B1 B5 B1' -7.6(5) . . . . ?
B4 B1 B5 B4' 127.9(3) . . . . ?
B10 B1 B5 B2 -143.78(19) . . . . ?
B10 B1 B5 B6 -106.53(19) . . . . ?
B10 B1 B5 B1' -48.2(4) . . . . ?
B10 B1 B5 B4' 87.3(3) . . . . ?
B1 B2 B5 B6 -138.43(16) . . . . ?
B1 B2 B5 B10 -30.09(16) . . . . ?
B1 B2 B5 B1' -147.2(2) . . . . ?
B1 B2 B5 B4' 137.0(3) . . . . ?
B3 B2 B5 B1 39.75(17) . . . . ?
B3 B2 B5 B6 -98.68(18) . . . . ?
B3 B2 B5 B10 9.7(2) . . . . ?
B3 B2 B5 B1' -107.5(2) . . . . ?
B3 B2 B5 B4' 176.7(2) . . . . ?
B6 B2 B5 B1 138.43(16) . . . . ?
B6 B2 B5 B10 108.33(18) . . . . ?
B6 B2 B5 B1' -8.77(16) . . . . ?
B6 B2 B5 B4' -84.6(2) . . . . ?
B7 B2 B5 B1 101.19(17) . . . . ?
B7 B2 B5 B6 -37.24(14) . . . . ?
B7 B2 B5 B10 71.1(2) . . . . ?
B7 B2 B5 B1' -46.0(2) . . . . ?
B7 B2 B5 B4' -121.9(2) . . . . ?
B1 B5 B6 B2 -37.20(15) . . . . ?
B1 B5 B6 B7 4.0(2) . . . . ?
B1 B5 B6 B10X 61.9(3) . . . . ?
B1 B5 B6 B1' 151.77(19) . . . . ?
B1 B5 B6 B7' -169.97(16) . . . . ?
B2 B5 B6 B7 41.17(15) . . . . ?
B2 B5 B6 B10X 99.1(3) . . . . ?
B2 B5 B6 B1' -171.03(16) . . . . ?
B2 B5 B6 B7' -132.77(17) . . . . ?
B10 B5 B6 B2 -95.70(19) . . . . ?
B10 B5 B6 B7 -54.5(2) . . . . ?
B10 B5 B6 B1' 93.27(19) . . . . ?
B10 B5 B6 B7' 131.53(18) . . . . ?
B1' B5 B6 B2 171.03(16) . . . . ?
B1' B5 B6 B7 -147.80(19) . . . . ?
B1' B5 B6 B10X -89.9(3) . . . . ?
B1' B5 B6 B7' 38.26(14) . . . . ?
B4' B5 B6 B2 134.11(17) . . . . ?
B4' B5 B6 B7 175.28(16) . . . . ?
B4' B5 B6 B10X -126.8(3) . . . . ?
B4' B5 B6 B1' -36.93(14) . . . . ?
B4' B5 B6 B7' 1.3(2) . . . . ?
B1 B2 B6 B5 36.25(15) . . . . ?
B1 B2 B6 B7 -98.61(18) . . . . ?
B1 B2 B6 B10X -65.7(3) . . . . ?
B1 B2 B6 B1' 45.2(2) . . . . ?
B1 B2 B6 B7' 122.3(2) . . . . ?
B3 B2 B6 B5 99.84(19) . . . . ?
B3 B2 B6 B7 -35.02(18) . . . . ?
B3 B2 B6 B10X -2.1(3) . . . . ?
B3 B2 B6 B1' 108.7(2) . . . . ?
B3 B2 B6 B7' -174.1(2) . . . . ?
B5 B2 B6 B7 -134.86(17) . . . . ?
B5 B2 B6 B10X -101.9(3) . . . . ?
B5 B2 B6 B1' 8.90(16) . . . . ?
B5 B2 B6 B7' 86.0(3) . . . . ?
B7 B2 B6 B5 134.86(17) . . . . ?
B7 B2 B6 B10X 32.9(3) . . . . ?
B7 B2 B6 B1' 143.8(2) . . . . ?
B7 B2 B6 B7' -139.1(3) . . . . ?
B2 B6 B7 B3 35.63(17) . . . . ?
B2 B6 B7 B8 99.8(2) . . . . ?
B2 B6 B7 B10X 140.3(4) . . . . ?
B5 B6 B7 B2 -40.38(16) . . . . ?
B5 B6 B7 B3 -4.7(2) . . . . ?
B5 B6 B7 B8 59.4(2) . . . . ?
B5 B6 B7 B10X 100.0(4) . . . . ?
B10X B6 B7 B2 -140.3(4) . . . . ?
B10X B6 B7 B3 -104.7(4) . . . . ?
B10X B6 B7 B8 -40.5(4) . . . . ?
B1' B6 B7 B2 -101.6(4) . . . . ?
B1' B6 B7 B3 -66.0(4) . . . . ?
B1' B6 B7 B8 -1.8(4) . . . . ?
B1' B6 B7 B10X 38.7(5) . . . . ?
B7' B6 B7 B2 129.9(3) . . . . ?
B7' B6 B7 B3 165.6(2) . . . . ?
B7' B6 B7 B8 -130.2(3) . . . . ?
B7' B6 B7 B10X -89.7(4) . . . . ?
B1 B3 B7 B2 40.61(17) . . . . ?
B1 B3 B7 B6 3.8(2) . . . . ?
B1 B3 B7 B8 -99.5(2) . . . . ?
B1 B3 B7 B10X -69.7(3) . . . . ?
B2 B3 B7 B6 -36.86(17) . . . . ?
B2 B3 B7 B8 -140.1(2) . . . . ?
B2 B3 B7 B10X -110.3(3) . . . . ?
B4 B3 B7 B2 104.9(2) . . . . ?
B4 B3 B7 B6 68.0(2) . . . . ?
B4 B3 B7 B8 -35.24(18) . . . . ?
B4 B3 B7 B10X -5.4(4) . . . . ?
B8 B3 B7 B2 140.1(2) . . . . ?
B8 B3 B7 B6 103.3(2) . . . . ?
B8 B3 B7 B10X 29.8(3) . . . . ?
B1 B2 B7 B3 -40.43(18) . . . . ?
B1 B2 B7 B6 99.54(18) . . . . ?
B1 B2 B7 B8 -4.8(2) . . . . ?
B1 B2 B7 B10X 57.6(4) . . . . ?
B3 B2 B7 B6 140.0(2) . . . . ?
B3 B2 B7 B8 35.66(18) . . . . ?
B3 B2 B7 B10X 98.1(4) . . . . ?
B5 B2 B7 B3 -101.12(19) . . . . ?
B5 B2 B7 B6 38.85(15) . . . . ?
B5 B2 B7 B8 -65.5(2) . . . . ?
B5 B2 B7 B10X -3.0(4) . . . . ?
B6 B2 B7 B3 -140.0(2) . . . . ?
B6 B2 B7 B8 -104.3(2) . . . . ?
B6 B2 B7 B10X -41.9(4) . . . . ?
B1 B3 B8 B4 -40.06(18) . . . . ?
B1 B3 B8 B7 101.72(19) . . . . ?
B1 B3 B8 B9 -13.7(3) . . . . ?
B1 B3 B8 B9X 0.8(7) . . . . ?
B1 B3 B8 B10X 73.1(4) . . . . ?
B2 B3 B8 B4 -104.2(2) . . . . ?
B2 B3 B8 B7 37.6(2) . . . . ?
B2 B3 B8 B9 -77.8(3) . . . . ?
B2 B3 B8 B9X -63.3(7) . . . . ?
B2 B3 B8 B10X 8.9(4) . . . . ?
B4 B3 B8 B7 141.8(2) . . . . ?
B4 B3 B8 B9 26.4(2) . . . . ?
B4 B3 B8 B9X 40.9(7) . . . . ?
B4 B3 B8 B10X 113.1(4) . . . . ?
B7 B3 B8 B4 -141.8(2) . . . . ?
B7 B3 B8 B9 -115.4(2) . . . . ?
B7 B3 B8 B9X -100.9(7) . . . . ?
B7 B3 B8 B10X -28.7(3) . . . . ?
B1 B4 B8 B3 39.31(18) . . . . ?
B1 B4 B8 B7 5.6(3) . . . . ?
B1 B4 B8 B9 -108.9(3) . . . . ?
B1 B4 B8 B9X -107.2(4) . . . . ?
B1 B4 B8 B10X -55.3(4) . . . . ?
B3 B4 B8 B7 -33.68(18) . . . . ?
B3 B4 B8 B9 -148.2(2) . . . . ?
B3 B4 B8 B9X -146.5(4) . . . . ?
B3 B4 B8 B10X -94.6(4) . . . . ?
B9 B4 B8 B3 148.2(2) . . . . ?
B9 B4 B8 B7 114.5(2) . . . . ?
B10 B4 B8 B3 99.9(2) . . . . ?
B10 B4 B8 B7 66.2(3) . . . . ?
B10 B4 B8 B9 -48.3(2) . . . . ?
B9X B4 B8 B3 146.5(4) . . . . ?
B9X B4 B8 B7 112.8(4) . . . . ?
B9X B4 B8 B10X 51.9(5) . . . . ?
B2 B7 B8 B3 -35.17(17) . . . . ?
B2 B7 B8 B4 -0.6(3) . . . . ?
B2 B7 B8 B9 57.4(3) . . . . ?
B2 B7 B8 B9X 81.9(7) . . . . ?
B2 B7 B8 B10X 111.3(4) . . . . ?
B3 B7 B8 B4 34.6(2) . . . . ?
B3 B7 B8 B9 92.5(3) . . . . ?
B3 B7 B8 B9X 117.0(7) . . . . ?
B3 B7 B8 B10X 146.5(4) . . . . ?
B6 B7 B8 B3 -100.9(2) . . . . ?
B6 B7 B8 B4 -66.3(3) . . . . ?
B6 B7 B8 B9 -8.4(3) . . . . ?
B6 B7 B8 B9X 16.1(7) . . . . ?
B6 B7 B8 B10X 45.6(4) . . . . ?
B10X B7 B8 B3 -146.5(4) . . . . ?
B10X B7 B8 B4 -111.9(4) . . . . ?
B10X B7 B8 B9X -29.5(7) . . . . ?
B1 B4 B9 B8 96.6(2) . . . . ?
B1 B4 B9 B10 -31.6(3) . . . . ?
B3 B4 B9 B8 30.6(2) . . . . ?
B3 B4 B9 B10 -97.7(3) . . . . ?
B8 B4 B9 B10 -128.3(2) . . . . ?
B10 B4 B9 B8 128.3(2) . . . . ?
B3 B8 B9 B4 -28.7(2) . . . . ?
B3 B8 B9 B10 15.6(3) . . . . ?
B4 B8 B9 B10 44.3(2) . . . . ?
B7 B8 B9 B4 -91.5(3) . . . . ?
B7 B8 B9 B10 -47.2(4) . . . . ?
B2 B1 B10 B4 98.7(2) . . . . ?
B2 B1 B10 B5 -36.41(18) . . . . ?
B2 B1 B10 B9 68.3(3) . . . . ?
B3 B1 B10 B4 34.3(2) . . . . ?
B3 B1 B10 B5 -100.75(19) . . . . ?
B3 B1 B10 B9 4.0(3) . . . . ?
B4 B1 B10 B5 -135.1(2) . . . . ?
B4 B1 B10 B9 -30.4(3) . . . . ?
B5 B1 B10 B4 135.1(2) . . . . ?
B5 B1 B10 B9 104.7(3) . . . . ?
B1 B4 B10 B5 38.05(17) . . . . ?
B1 B4 B10 B9 145.2(3) . . . . ?
B3 B4 B10 B1 -33.5(2) . . . . ?
B3 B4 B10 B5 4.6(3) . . . . ?
B3 B4 B10 B9 111.8(3) . . . . ?
B8 B4 B10 B1 -96.5(2) . . . . ?
B8 B4 B10 B5 -58.4(3) . . . . ?
B8 B4 B10 B9 48.8(3) . . . . ?
B9 B4 B10 B1 -145.2(3) . . . . ?
B9 B4 B10 B5 -107.2(3) . . . . ?
B4 B9 B10 B1 33.1(3) . . . . ?
B4 B9 B10 B5 94.8(3) . . . . ?
B8 B9 B10 B1 -12.0(3) . . . . ?
B8 B9 B10 B4 -45.1(2) . . . . ?
B8 B9 B10 B5 49.7(3) . . . . ?
B3 B8 B9X B4 -36.0(5) . . . . ?
B3 B8 B9X B10X 94.5(6) . . . . ?
B4 B8 B9X B10X 130.5(4) . . . . ?
B7 B8 B9X B4 -103.9(4) . . . . ?
B7 B8 B9X B10X 26.6(6) . . . . ?
B10X B8 B9X B4 -130.5(4) . . . . ?
B2 B7 B10X B6 39.2(3) . . . . ?
B2 B7 B10X B8 -94.9(3) . . . . ?
B2 B7 B10X B9X -69.8(6) . . . . ?
B3 B7 B10X B6 103.5(2) . . . . ?
B3 B7 B10X B8 -30.6(3) . . . . ?
B3 B7 B10X B9X -5.4(6) . . . . ?
B6 B7 B10X B8 -134.1(3) . . . . ?
B6 B7 B10X B9X -109.0(6) . . . . ?
B8 B7 B10X B6 134.1(3) . . . . ?
B8 B7 B10X B9X 25.1(5) . . . . ?
B3 B8 B10X B6 -9.8(5) . . . . ?
B3 B8 B10X B7 29.4(3) . . . . ?
B3 B8 B10X B9X -121.6(6) . . . . ?
B4 B8 B10X B6 55.3(5) . . . . ?
B4 B8 B10X B7 94.4(3) . . . . ?
B4 B8 B10X B9X -56.6(6) . . . . ?
B7 B8 B10X B6 -39.1(3) . . . . ?
B7 B8 B10X B9X -151.0(6) . . . . ?
B9X B8 B10X B6 111.8(6) . . . . ?
B9X B8 B10X B7 151.0(6) . . . . ?
B4 B9X B10X B6 -51.2(7) . . . . ?
B4 B9X B10X B7 12.3(7) . . . . ?
B4 B9X B10X B8 41.2(4) . . . . ?
B8 B9X B10X B6 -92.3(6) . . . . ?
B8 B9X B10X B7 -28.9(5) . . . . ?
B2 B6 B10X B7 -36.0(3) . . . . ?
B2 B6 B10X B8 7.6(5) . . . . ?
B2 B6 B10X B9X 65.0(7) . . . . ?
B5 B6 B10X B7 -99.6(3) . . . . ?
B5 B6 B10X B8 -55.9(5) . . . . ?
B5 B6 B10X B9X 1.5(7) . . . . ?
B7 B6 B10X B8 43.6(3) . . . . ?
B7 B6 B10X B9X 101.1(7) . . . . ?
B1' B6 B10X B7 -160.6(2) . . . . ?
B1' B6 B10X B8 -116.9(4) . . . . ?
B1' B6 B10X B9X -59.5(7) . . . . ?
B7' B6 B10X B7 137.7(3) . . . . ?
B7' B6 B10X B8 -178.6(3) . . . . ?
B7' B6 B10X B9X -121.2(6) . . . . ?
B2 B6 B1' B5 -8.95(16) . . . . ?
B2 B6 B1' B2' 91.3(2) . . . . ?
B2 B6 B1' B4' 29.4(2) . . . . ?
B2 B6 B1' B7' 128.67(19) . . . . ?
B5 B6 B1' B2' 100.22(17) . . . . ?
B5 B6 B1' B4' 38.39(15) . . . . ?
B5 B6 B1' B7' 137.62(15) . . . . ?
B7 B6 B1' B5 74.8(4) . . . . ?
B7 B6 B1' B2' 175.0(3) . . . . ?
B7 B6 B1' B4' 113.2(3) . . . . ?
B7 B6 B1' B7' -147.6(4) . . . . ?
B10X B6 B1' B5 105.9(3) . . . . ?
B10X B6 B1' B2' -153.9(3) . . . . ?
B10X B6 B1' B4' 144.3(3) . . . . ?
B10X B6 B1' B7' -116.5(3) . . . . ?
B7' B6 B1' B5 -137.62(15) . . . . ?
B7' B6 B1' B2' -37.40(15) . . . . ?
B7' B6 B1' B4' -99.23(17) . . . . ?
B1 B5 B1' B6 -70.3(4) . . . . ?
B1 B5 B1' B2' -170.7(4) . . . . ?
B1 B5 B1' B4' 150.9(4) . . . . ?
B1 B5 B1' B7' -109.1(4) . . . . ?
B2 B5 B1' B6 8.85(16) . . . . ?
B2 B5 B1' B2' -91.6(2) . . . . ?
B2 B5 B1' B4' -129.95(19) . . . . ?
B2 B5 B1' B7' -30.0(2) . . . . ?
B6 B5 B1' B2' -100.45(17) . . . . ?
B6 B5 B1' B4' -138.81(16) . . . . ?
B6 B5 B1' B7' -38.81(15) . . . . ?
B10 B5 B1' B6 -109.15(18) . . . . ?
B10 B5 B1' B2' 150.40(18) . . . . ?
B10 B5 B1' B4' 112.04(18) . . . . ?
B10 B5 B1' B7' -147.95(17) . . . . ?
B4' B5 B1' B6 138.81(16) . . . . ?
B4' B5 B1' B2' 38.36(15) . . . . ?
B4' B5 B1' B7' 100.00(17) . . . . ?
B5 B1' B2' B3' -8.9(2) . . . . ?
B5 B1' B2' B4' -40.05(16) . . . . ?
B5 B1' B2' B7' 102.87(17) . . . . ?
B5 B1' B2' B8' 71.8(2) . . . . ?
B6 B1' B2' B3' -73.0(2) . . . . ?
B6 B1' B2' B4' -104.20(17) . . . . ?
B6 B1' B2' B7' 38.72(15) . . . . ?
B6 B1' B2' B8' 7.6(2) . . . . ?
B4' B1' B2' B3' 31.18(17) . . . . ?
B4' B1' B2' B7' 142.92(16) . . . . ?
B4' B1' B2' B8' 111.82(19) . . . . ?
B7' B1' B2' B3' -111.74(19) . . . . ?
B7' B1' B2' B4' -142.92(16) . . . . ?
B7' B1' B2' B8' -31.10(17) . . . . ?
B1' B2' B3' B4' -30.00(16) . . . . ?
B1' B2' B3' B8' 113.56(19) . . . . ?
B1' B2' B3' N31 -140.52(17) . . . . ?
B4' B2' B3' B8' 143.56(15) . . . . ?
B4' B2' B3' N31 -110.53(18) . . . . ?
B7' B2' B3' B4' -103.10(19) . . . . ?
B7' B2' B3' B8' 40.45(16) . . . . ?
B7' B2' B3' N31 146.37(17) . . . . ?
B8' B2' B3' B4' -143.56(15) . . . . ?
B8' B2' B3' N31 105.92(17) . . . . ?
B1' B2' B4' B5 37.73(14) . . . . ?
B1' B2' B4' B3' 150.59(15) . . . . ?
B3' B2' B4' B5 -112.86(16) . . . . ?
B3' B2' B4' B1' -150.59(15) . . . . ?
B7' B2' B4' B5 2.6(2) . . . . ?
B7' B2' B4' B1' -35.16(15) . . . . ?
B7' B2' B4' B3' 115.43(17) . . . . ?
B8' B2' B4' B5 -72.6(2) . . . . ?
B8' B2' B4' B1' -110.37(19) . . . . ?
B8' B2' B4' B3' 40.22(16) . . . . ?
B5 B1' B4' B2' 135.73(16) . . . . ?
B5 B1' B4' B3' 109.82(17) . . . . ?
B6 B1' B4' B5 -38.03(15) . . . . ?
B6 B1' B4' B2' 97.70(17) . . . . ?
B6 B1' B4' B3' 71.80(19) . . . . ?
B2' B1' B4' B5 -135.73(16) . . . . ?
B2' B1' B4' B3' -25.90(14) . . . . ?
B7' B1' B4' B5 -103.17(17) . . . . ?
B7' B1' B4' B2' 32.56(14) . . . . ?
B7' B1' B4' B3' 6.7(2) . . . . ?
B1 B5 B4' B1' -157.3(3) . . . . ?
B1 B5 B4' B2' 163.9(3) . . . . ?
B1 B5 B4' B3' 104.3(3) . . . . ?
B2 B5 B4' B1' 101.5(3) . . . . ?
B2 B5 B4' B2' 62.7(3) . . . . ?
B2 B5 B4' B3' 3.1(3) . . . . ?
B6 B5 B4' B1' 36.46(15) . . . . ?
B6 B5 B4' B2' -2.32(19) . . . . ?
B6 B5 B4' B3' -61.9(2) . . . . ?
B10 B5 B4' B1' -92.36(19) . . . . ?
B10 B5 B4' B2' -131.14(18) . . . . ?
B10 B5 B4' B3' 169.29(18) . . . . ?
B1' B5 B4' B2' -38.79(15) . . . . ?
B1' B5 B4' B3' -98.35(18) . . . . ?
B2' B3' B4' B5 90.55(18) . . . . ?
B2' B3' B4' B1' 27.04(14) . . . . ?
B8' B3' B4' B5 59.75(19) . . . . ?
B8' B3' B4' B1' -3.75(18) . . . . ?
B8' B3' B4' B2' -30.80(13) . . . . ?
N31 B3' B4' B5 -168.51(16) . . . . ?
N31 B3' B4' B1' 127.99(17) . . . . ?
N31 B3' B4' B2' 100.95(18) . . . . ?
B1' B2' B7' B6 -36.98(14) . . . . ?
B1' B2' B7' B8' -150.92(16) . . . . ?
B3' B2' B7' B6 72.9(2) . . . . ?
B3' B2' B7' B1' 109.8(2) . . . . ?
B3' B2' B7' B8' -41.08(16) . . . . ?
B4' B2' B7' B6 -1.8(2) . . . . ?
B4' B2' B7' B1' 35.20(15) . . . . ?
B4' B2' B7' B8' -115.72(17) . . . . ?
B8' B2' B7' B6 113.95(16) . . . . ?
B8' B2' B7' B1' 150.92(16) . . . . ?
B5 B1' B7' B6 38.74(15) . . . . ?
B5 B1' B7' B2' -98.22(17) . . . . ?
B5 B1' B7' B8' -72.65(19) . . . . ?
B6 B1' B7' B2' -136.96(16) . . . . ?
B6 B1' B7' B8' -111.39(16) . . . . ?
B2' B1' B7' B6 136.96(16) . . . . ?
B2' B1' B7' B8' 25.57(14) . . . . ?
B4' B1' B7' B6 104.41(16) . . . . ?
B4' B1' B7' B2' -32.55(14) . . . . ?
B4' B1' B7' B8' -7.0(2) . . . . ?
B2 B6 B7' B1' -103.6(3) . . . . ?
B2 B6 B7' B2' -65.7(3) . . . . ?
B2 B6 B7' B8' -5.9(3) . . . . ?
B5 B6 B7' B1' -37.79(15) . . . . ?
B5 B6 B7' B2' 0.19(19) . . . . ?
B5 B6 B7' B8' 59.9(2) . . . . ?
B7 B6 B7' B1' 151.9(3) . . . . ?
B7 B6 B7' B2' -170.1(3) . . . . ?
B7 B6 B7' B8' -110.4(3) . . . . ?
B10X B6 B7' B1' 84.9(3) . . . . ?
B10X B6 B7' B2' 122.9(3) . . . . ?
B10X B6 B7' B8' -177.3(3) . . . . ?
B1' B6 B7' B2' 37.98(14) . . . . ?
B1' B6 B7' B8' 97.72(18) . . . . ?
B1' B2' B8' B3' -112.95(19) . . . . ?
B1' B2' B8' B7' 29.78(16) . . . . ?
B1' B2' B8' N81 140.06(17) . . . . ?
B3' B2' B8' B7' 142.73(15) . . . . ?
B3' B2' B8' N81 -106.98(16) . . . . ?
B4' B2' B8' B3' -39.45(16) . . . . ?
B4' B2' B8' B7' 103.28(19) . . . . ?
B4' B2' B8' N81 -146.43(17) . . . . ?
B7' B2' B8' B3' -142.73(15) . . . . ?
B7' B2' B8' N81 110.29(17) . . . . ?
B6 B7' B8' B2' -90.63(19) . . . . ?
B6 B7' B8' B3' -59.3(2) . . . . ?
B6 B7' B8' N81 171.29(17) . . . . ?
B1' B7' B8' B2' -26.77(15) . . . . ?
B1' B7' B8' B3' 4.59(18) . . . . ?
B1' B7' B8' N81 -124.85(17) . . . . ?
B2' B7' B8' B3' 31.36(13) . . . . ?
B2' B7' B8' N81 -98.08(18) . . . . ?
B2' B3' N31 C32 28.6(3) . . . . ?
B2' B3' N31 C36 -145.92(18) . . . . ?
B4' B3' N31 C32 -36.5(3) . . . . ?
B4' B3' N31 C36 149.01(17) . . . . ?
B8' B3' N31 C32 90.7(2) . . . . ?
B8' B3' N31 C36 -83.7(2) . . . . ?
B3' N31 C32 C33 -171.5(2) . . . . ?
C36 N31 C32 C33 3.0(3) . . . . ?
N31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -2.9(3) . . . . ?
C32 C33 C34 C37 176.1(2) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C37 C34 C35 C36 -177.0(2) . . . . ?
B3' N31 C36 C35 170.87(19) . . . . ?
C32 N31 C36 C35 -4.0(3) . . . . ?
C34 C35 C36 N31 1.5(3) . . . . ?
B2' B8' N81 C82 -49.6(3) . . . . ?
B2' B8' N81 C86 126.75(18) . . . . ?
B3' B8' N81 C82 -110.7(2) . . . . ?
B3' B8' N81 C86 65.6(2) . . . . ?
B7' B8' N81 C82 13.8(3) . . . . ?
B7' B8' N81 C86 -169.85(17) . . . . ?
B8' N81 C82 C83 173.9(2) . . . . ?
C86 N81 C82 C83 -2.4(3) . . . . ?
N81 C82 C83 C84 -0.4(4) . . . . ?
C82 C83 C84 C85 2.1(4) . . . . ?
C82 C83 C84 C87 -178.3(3) . . . . ?
C83 C84 C85 C86 -1.0(3) . . . . ?
C87 C84 C85 C86 179.3(2) . . . . ?
B8' N81 C86 C85 -173.01(19) . . . . ?
C82 N81 C86 C85 3.5(3) . . . . ?
C84 C85 C86 N81 -1.9(3) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048

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

data_mgsl_b18h20py_4
_database_code_depnum_ccdc_archive 'CCDC 1441505'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
3',8'-bis(pyridine)-arachno-octaborano-[5',6':5,6]-nido-decaborane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H25 B18 N'
_chemical_formula_sum            'C5 H25 B18 N'
_chemical_formula_weight         293.84

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'
N N 0.0061 0.0033 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7834(4)
_cell_length_b                   15.4854(7)
_cell_length_c                   12.5752(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.589(2)
_cell_angle_gamma                90
_cell_volume                     1825.84(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2635
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.62

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.046
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            11002
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3584
_reflns_number_gt                2717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL/2014-7 and local programs'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+0.2853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3584
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.22073(17) 0.69109(11) 0.48729(12) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.1810(17) 0.6515(10) 0.4119(13) 0.036(4) Uiso 1 1 d . . . . .
B2 B 0.39191(17) 0.74060(10) 0.51517(12) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.4456(16) 0.7362(9) 0.4514(12) 0.025(4) Uiso 1 1 d . . . . .
B3 B 0.23865(17) 0.80507(11) 0.49461(13) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.2154(17) 0.8523(10) 0.4268(13) 0.034(4) Uiso 1 1 d . . . . .
B4 B 0.09358(18) 0.75603(11) 0.53074(14) 0.0225(4) Uani 1 1 d . . . . .
H4 H -0.0132(17) 0.7652(9) 0.4761(12) 0.025(4) Uiso 1 1 d . . . . .
B5 B 0.36213(17) 0.65011(10) 0.59671(12) 0.0170(3) Uani 1 1 d . . . . .
B6 B 0.48977(17) 0.73353(10) 0.65743(12) 0.0160(3) Uani 1 1 d . . . . .
B7 B 0.39169(17) 0.83233(11) 0.60227(13) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.4490(17) 0.8905(10) 0.5987(12) 0.028(4) Uiso 1 1 d . . . . .
B8 B 0.19792(18) 0.84031(12) 0.61464(14) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.1558(17) 0.9046(11) 0.6247(12) 0.034(4) Uiso 1 1 d . . . . .
B9 B 0.12476(19) 0.75000(12) 0.67127(14) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.0493(17) 0.7551(9) 0.7197(12) 0.028(4) Uiso 1 1 d . . . . .
B10 B 0.16212(18) 0.65798(11) 0.59910(14) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.1047(18) 0.5972(11) 0.5976(13) 0.037(4) Uiso 1 1 d . . . . .
H67 H 0.4336(16) 0.8010(9) 0.6977(12) 0.026(4) Uiso 1 1 d . . . . .
H89 H 0.2275(17) 0.8031(10) 0.7101(12) 0.031(4) Uiso 1 1 d . . . . .
H910 H 0.2026(17) 0.6846(10) 0.6973(12) 0.034(4) Uiso 1 1 d . . . . .
B1' B 0.61062(19) 0.58052(11) 0.76136(13) 0.0225(4) Uani 1 1 d . . . . .
H1' H 0.6343(18) 0.5318(11) 0.8273(13) 0.042(5) Uiso 1 1 d . . . . .
B2' B 0.45366(17) 0.64307(10) 0.73851(12) 0.0187(4) Uani 1 1 d . . . . .
H2' H 0.3964(17) 0.6422(9) 0.8006(12) 0.027(4) Uiso 1 1 d . . . . .
B3' B 0.62524(17) 0.69579(10) 0.77720(12) 0.0182(4) Uani 1 1 d . . . . .
H3' H 0.6482(17) 0.7310(9) 0.8554(12) 0.027(4) Uiso 1 1 d . . . . .
B4' B 0.75625(18) 0.63633(11) 0.73550(13) 0.0216(4) Uani 1 1 d . . . . .
H4' H 0.8654(16) 0.6285(9) 0.7949(11) 0.026(4) Uiso 1 1 d . . . . .
B5' B 0.46010(19) 0.55306(11) 0.65293(13) 0.0226(4) Uani 1 1 d . . . . .
H5' H 0.4050(16) 0.4915(11) 0.6527(12) 0.032(4) Uiso 1 1 d . . . . .
B8' B 0.67982(16) 0.73232(10) 0.66617(12) 0.0166(3) Uani 1 1 d . . . . .
B9' B 0.71894(18) 0.65369(11) 0.59129(13) 0.0216(4) Uani 1 1 d . . . . .
H9' H 0.7924(17) 0.6515(10) 0.5381(12) 0.033(4) Uiso 1 1 d . . . . .
B10' B 0.66346(19) 0.55581(11) 0.64129(14) 0.0244(4) Uani 1 1 d . . . . .
H10' H 0.6962(17) 0.4927(11) 0.6238(12) 0.034(4) Uiso 1 1 d . . . . .
H55' H 0.4119(17) 0.5815(10) 0.5555(13) 0.036(4) Uiso 1 1 d . . . . .
H91' H 0.6186(16) 0.5979(10) 0.5546(12) 0.027(4) Uiso 1 1 d . . . . .
N81 N 0.75588(12) 0.82100(7) 0.67662(9) 0.0168(3) Uani 1 1 d . . . . .
C82 C 0.74749(16) 0.86692(10) 0.58383(12) 0.0258(4) Uani 1 1 d . . . . .
H82 H 0.6943 0.8444 0.5140 0.033(4) Uiso 1 1 calc R . . . .
C83 C 0.81398(18) 0.94544(11) 0.58786(13) 0.0338(4) Uani 1 1 d . . . . .
H83 H 0.8059 0.9771 0.5216 0.045(5) Uiso 1 1 calc R . . . .
C84 C 0.89249(16) 0.97798(10) 0.68873(13) 0.0310(4) Uani 1 1 d . . . . .
H84 H 0.9400 1.0319 0.6930 0.040(5) Uiso 1 1 calc R . . . .
C85 C 0.90092(16) 0.93084(10) 0.78330(12) 0.0282(4) Uani 1 1 d . . . . .
H85 H 0.9546 0.9521 0.8537 0.042(5) Uiso 1 1 calc R . . . .
C86 C 0.83146(15) 0.85318(9) 0.77530(11) 0.0230(3) Uani 1 1 d . . . . .
H86 H 0.8368 0.8213 0.8409 0.030(4) Uiso 1 1 calc R . . . .


_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
B1 H1 1.102(16) . ?
B1 B2 1.783(2) . ?
B1 B3 1.774(2) . ?
B1 B4 1.802(2) . ?
B1 B5 1.767(2) . ?
B1 B10 1.740(2) . ?
B2 H2 1.079(15) . ?
B2 B3 1.758(2) . ?
B2 B5 1.808(2) . ?
B2 B6 1.775(2) . ?
B2 B7 1.794(2) . ?
B3 H3 1.097(15) . ?
B3 B4 1.779(2) . ?
B3 B7 1.759(2) . ?
B3 B8 1.754(2) . ?
B4 H4 1.083(15) . ?
B4 B8 1.801(2) . ?
B4 B9 1.708(2) . ?
B4 B10 1.779(2) . ?
B5 B6 1.807(2) . ?
B5 B10 1.969(2) . ?
B5 B2' 1.755(2) . ?
B5 B5' 1.814(2) . ?
B5 H55' 1.334(16) . ?
B6 B7 1.834(2) . ?
B6 H67 1.345(14) . ?
B6 B2' 1.826(2) . ?
B6 B3' 1.796(2) . ?
B6 B8' 1.831(2) . ?
B7 H7 1.069(15) . ?
B7 B8 1.950(2) . ?
B7 H67 1.249(14) . ?
B8 H8 1.098(16) . ?
B8 B9 1.807(2) . ?
B8 H89 1.288(15) . ?
B9 H9 1.086(15) . ?
B9 B10 1.782(2) . ?
B9 H89 1.282(16) . ?
B9 H910 1.253(16) . ?
B10 H10 1.094(17) . ?
B10 H910 1.255(15) . ?
B1' H1' 1.096(17) . ?
B1' B2' 1.768(2) . ?
B1' B3' 1.797(2) . ?
B1' B4' 1.774(2) . ?
B1' B5' 1.750(2) . ?
B1' B10' 1.772(2) . ?
B2' H2' 1.083(14) . ?
B2' B3' 1.804(2) . ?
B2' B5' 1.773(2) . ?
B3' H3' 1.091(15) . ?
B3' B4' 1.775(2) . ?
B3' B8' 1.726(2) . ?
B4' H4' 1.121(15) . ?
B4' B8' 1.777(2) . ?
B4' B9' 1.765(2) . ?
B4' B10' 1.780(2) . ?
B5' H5' 1.095(16) . ?
B5' B10' 2.037(3) . ?
B5' H55' 1.260(15) . ?
B8' B9' 1.650(2) . ?
B8' N81 1.5494(19) . ?
B9' H9' 1.113(15) . ?
B9' B10' 1.784(2) . ?
B9' H91' 1.290(15) . ?
B10' H10' 1.071(16) . ?
B10' H91' 1.238(15) . ?
N81 C82 1.3488(18) . ?
N81 C86 1.3458(18) . ?
C82 H82 0.950 . ?
C82 C83 1.373(2) . ?
C83 H83 0.950 . ?
C83 C84 1.377(2) . ?
C84 H84 0.950 . ?
C84 C85 1.378(2) . ?
C85 H85 0.950 . ?
C85 C86 1.371(2) . ?
C86 H86 0.950 . ?

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
H1 B1 B2 119.2(8) . . ?
H1 B1 B3 127.1(8) . . ?
H1 B1 B4 117.8(9) . . ?
H1 B1 B5 118.4(8) . . ?
H1 B1 B10 114.5(8) . . ?
B2 B1 B3 59.24(9) . . ?
B2 B1 B4 113.04(12) . . ?
B2 B1 B5 61.24(9) . . ?
B2 B1 B10 118.38(11) . . ?
B3 B1 B4 59.69(9) . . ?
B3 B1 B5 105.85(11) . . ?
B3 B1 B10 107.56(11) . . ?
B4 B1 B5 114.77(11) . . ?
B4 B1 B10 60.27(9) . . ?
B5 B1 B10 68.31(9) . . ?
B1 B2 H2 117.1(8) . . ?
B1 B2 B3 60.11(9) . . ?
B1 B2 B5 58.94(9) . . ?
B1 B2 B6 112.19(11) . . ?
B1 B2 B7 107.20(11) . . ?
H2 B2 B3 120.2(8) . . ?
H2 B2 B5 124.3(7) . . ?
H2 B2 B6 120.6(8) . . ?
H2 B2 B7 126.2(8) . . ?
B3 B2 B5 104.76(11) . . ?
B3 B2 B6 112.04(11) . . ?
B3 B2 B7 59.37(9) . . ?
B5 B2 B6 60.57(8) . . ?
B5 B2 B7 103.82(10) . . ?
B6 B2 B7 61.82(9) . . ?
B1 B3 B2 60.66(9) . . ?
B1 B3 H3 128.9(8) . . ?
B1 B3 B4 60.94(9) . . ?
B1 B3 B7 109.18(11) . . ?
B1 B3 B8 108.11(11) . . ?
B2 B3 H3 118.2(8) . . ?
B2 B3 B4 115.41(12) . . ?
B2 B3 B7 61.34(9) . . ?
B2 B3 B8 116.35(12) . . ?
H3 B3 B4 118.7(9) . . ?
H3 B3 B7 112.3(9) . . ?
H3 B3 B8 114.4(8) . . ?
B4 B3 B7 118.13(12) . . ?
B4 B3 B8 61.28(9) . . ?
B7 B3 B8 67.40(10) . . ?
B1 B4 B3 59.37(9) . . ?
B1 B4 H4 120.3(8) . . ?
B1 B4 B8 104.91(11) . . ?
B1 B4 B9 110.40(12) . . ?
B1 B4 B10 58.16(9) . . ?
B3 B4 H4 118.5(8) . . ?
B3 B4 B8 58.68(9) . . ?
B3 B4 B9 111.57(12) . . ?
B3 B4 B10 105.64(12) . . ?
H4 B4 B8 124.0(8) . . ?
H4 B4 B9 121.3(8) . . ?
H4 B4 B10 125.5(8) . . ?
B8 B4 B9 61.94(10) . . ?
B8 B4 B10 105.25(12) . . ?
B9 B4 B10 61.44(10) . . ?
B1 B5 B2 59.82(9) . . ?
B1 B5 B6 111.42(11) . . ?
B1 B5 B10 55.20(8) . . ?
B1 B5 B2' 150.71(12) . . ?
B1 B5 B5' 144.10(12) . . ?
B1 B5 H55' 106.0(7) . . ?
B2 B5 B6 58.80(8) . . ?
B2 B5 B10 106.40(10) . . ?
B2 B5 B2' 120.40(11) . . ?
B2 B5 B5' 135.25(12) . . ?
B2 B5 H55' 105.1(7) . . ?
B6 B5 B10 121.27(11) . . ?
B6 B5 B2' 61.63(9) . . ?
B6 B5 B5' 101.72(11) . . ?
B6 B5 H55' 116.7(7) . . ?
B10 B5 B2' 102.08(10) . . ?
B10 B5 B5' 117.52(11) . . ?
B10 B5 H55' 122.0(7) . . ?
B2' B5 B5' 59.54(9) . . ?
B2' B5 H55' 102.0(7) . . ?
B5' B5 H55' 44.0(7) . . ?
B2 B6 B5 60.63(9) . . ?
B2 B6 B7 59.60(9) . . ?
B2 B6 H67 99.8(6) . . ?
B2 B6 B2' 118.39(11) . . ?
B2 B6 B3' 157.16(12) . . ?
B2 B6 B8' 107.90(10) . . ?
B5 B6 B7 102.28(11) . . ?
B5 B6 H67 114.0(6) . . ?
B5 B6 B2' 57.79(8) . . ?
B5 B6 B3' 112.15(11) . . ?
B5 B6 B8' 125.82(11) . . ?
B7 B6 H67 43.0(6) . . ?
B7 B6 B2' 133.45(11) . . ?
B7 B6 B3' 140.33(12) . . ?
B7 B6 B8' 116.36(11) . . ?
H67 B6 B2' 102.8(6) . . ?
H67 B6 B3' 102.7(6) . . ?
H67 B6 B8' 120.2(6) . . ?
B2' B6 B3' 59.74(9) . . ?
B2' B6 B8' 108.28(10) . . ?
B3' B6 B8' 56.83(8) . . ?
B2 B7 B3 59.29(9) . . ?
B2 B7 B6 58.58(8) . . ?
B2 B7 H7 123.3(8) . . ?
B2 B7 B8 105.64(11) . . ?
B2 B7 H67 102.8(7) . . ?
B3 B7 B6 109.23(11) . . ?
B3 B7 H7 120.7(8) . . ?
B3 B7 B8 56.18(9) . . ?
B3 B7 H67 128.3(7) . . ?
B6 B7 H7 119.7(8) . . ?
B6 B7 B8 116.01(11) . . ?
B6 B7 H67 47.2(7) . . ?
H7 B7 B8 118.9(8) . . ?
H7 B7 H67 109.6(10) . . ?
B8 B7 H67 90.4(7) . . ?
B3 B8 B4 60.04(9) . . ?
B3 B8 B7 56.42(9) . . ?
B3 B8 H8 124.4(8) . . ?
B3 B8 B9 108.12(12) . . ?
B3 B8 H89 128.1(7) . . ?
B4 B8 B7 107.98(11) . . ?
B4 B8 H8 123.8(9) . . ?
B4 B8 B9 56.50(9) . . ?
B4 B8 H89 99.2(7) . . ?
B7 B8 H8 118.1(9) . . ?
B7 B8 B9 119.06(12) . . ?
B7 B8 H89 94.7(7) . . ?
H8 B8 B9 116.9(8) . . ?
H8 B8 H89 106.9(10) . . ?
B9 B8 H89 45.2(7) . . ?
B4 B9 B8 61.56(10) . . ?
B4 B9 H9 128.9(8) . . ?
B4 B9 B10 61.24(10) . . ?
B4 B9 H89 104.4(7) . . ?
B4 B9 H910 103.3(7) . . ?
B8 B9 H9 125.0(8) . . ?
B8 B9 B10 104.84(11) . . ?
B8 B9 H89 45.4(7) . . ?
B8 B9 H910 116.7(7) . . ?
H9 B9 B10 127.9(8) . . ?
H9 B9 H89 108.9(10) . . ?
H9 B9 H910 111.8(11) . . ?
B10 B9 H89 117.0(7) . . ?
B10 B9 H910 44.7(7) . . ?
H89 B9 H910 93.8(10) . . ?
B1 B10 B4 61.57(9) . . ?
B1 B10 B5 56.49(8) . . ?
B1 B10 B9 109.79(12) . . ?
B1 B10 H10 121.7(8) . . ?
B1 B10 H910 127.9(7) . . ?
B4 B10 B5 106.53(11) . . ?
B4 B10 B9 57.31(9) . . ?
B4 B10 H10 127.2(9) . . ?
B4 B10 H910 99.5(7) . . ?
B5 B10 B9 113.98(11) . . ?
B5 B10 H10 117.0(9) . . ?
B5 B10 H910 90.0(7) . . ?
B9 B10 H10 121.2(8) . . ?
B9 B10 H910 44.7(7) . . ?
H10 B10 H910 108.4(11) . . ?
H1' B1' B2' 119.1(9) . . ?
H1' B1' B3' 127.3(9) . . ?
H1' B1' B4' 117.8(9) . . ?
H1' B1' B5' 111.8(9) . . ?
H1' B1' B10' 116.5(9) . . ?
B2' B1' B3' 60.79(9) . . ?
B2' B1' B4' 114.15(12) . . ?
B2' B1' B5' 60.52(9) . . ?
B2' B1' B10' 115.53(12) . . ?
B3' B1' B4' 59.59(9) . . ?
B3' B1' B5' 110.51(11) . . ?
B3' B1' B10' 106.00(11) . . ?
B4' B1' B5' 121.12(12) . . ?
B4' B1' B10' 60.26(10) . . ?
B5' B1' B10' 70.66(10) . . ?
B5 B2' B6 60.59(8) . . ?
B5 B2' B1' 111.51(11) . . ?
B5 B2' H2' 120.9(8) . . ?
B5 B2' B3' 114.29(11) . . ?
B5 B2' B5' 61.87(9) . . ?
B6 B2' B1' 102.33(11) . . ?
B6 B2' H2' 129.4(8) . . ?
B6 B2' B3' 59.32(8) . . ?
B6 B2' B5' 102.60(10) . . ?
B1' B2' H2' 118.6(8) . . ?
B1' B2' B3' 60.40(9) . . ?
B1' B2' B5' 59.23(9) . . ?
H2' B2' B3' 116.4(8) . . ?
H2' B2' B5' 122.9(8) . . ?
B3' B2' B5' 109.14(11) . . ?
B6 B3' B1' 102.35(11) . . ?
B6 B3' B2' 60.93(9) . . ?
B6 B3' H3' 120.4(8) . . ?
B6 B3' B4' 110.08(11) . . ?
B6 B3' B8' 62.60(9) . . ?
B1' B3' B2' 58.81(9) . . ?
B1' B3' H3' 125.9(8) . . ?
B1' B3' B4' 59.56(9) . . ?
B1' B3' B8' 105.61(11) . . ?
B2' B3' H3' 113.9(8) . . ?
B2' B3' B4' 112.36(11) . . ?
B2' B3' B8' 114.14(11) . . ?
H3' B3' B4' 123.1(8) . . ?
H3' B3' B8' 122.3(8) . . ?
B4' B3' B8' 60.98(9) . . ?
B1' B4' B3' 60.85(9) . . ?
B1' B4' H4' 119.2(7) . . ?
B1' B4' B8' 104.48(11) . . ?
B1' B4' B9' 108.74(12) . . ?
B1' B4' B10' 59.81(9) . . ?
B3' B4' H4' 119.3(7) . . ?
B3' B4' B8' 58.17(9) . . ?
B3' B4' B9' 105.64(11) . . ?
B3' B4' B10' 106.62(12) . . ?
H4' B4' B8' 127.2(8) . . ?
H4' B4' B9' 125.4(7) . . ?
H4' B4' B10' 125.1(8) . . ?
B8' B4' B9' 55.52(9) . . ?
B8' B4' B10' 101.32(11) . . ?
B9' B4' B10' 60.42(9) . . ?
B5 B5' B1' 109.62(11) . . ?
B5 B5' B2' 58.59(8) . . ?
B5 B5' H5' 121.0(8) . . ?
B5 B5' B10' 111.90(11) . . ?
B5 B5' H55' 47.3(7) . . ?
B1' B5' B2' 60.25(9) . . ?
B1' B5' H5' 121.2(8) . . ?
B1' B5' B10' 55.17(9) . . ?
B1' B5' H55' 132.2(7) . . ?
B2' B5' H5' 125.7(8) . . ?
B2' B5' B10' 103.41(11) . . ?
B2' B5' H55' 104.3(7) . . ?
H5' B5' B10' 120.5(8) . . ?
H5' B5' H55' 104.7(11) . . ?
B10' B5' H55' 91.4(7) . . ?
B6 B8' B3' 60.57(8) . . ?
B6 B8' B4' 108.42(11) . . ?
B6 B8' B9' 111.74(11) . . ?
B6 B8' N81 116.80(11) . . ?
B3' B8' B4' 60.85(9) . . ?
B3' B8' B9' 113.30(12) . . ?
B3' B8' N81 118.28(11) . . ?
B4' B8' B9' 61.89(9) . . ?
B4' B8' N81 125.11(12) . . ?
B9' B8' N81 121.23(12) . . ?
B4' B9' B8' 62.59(9) . . ?
B4' B9' H9' 129.3(8) . . ?
B4' B9' B10' 60.19(9) . . ?
B4' B9' H91' 100.3(6) . . ?
B8' B9' H9' 131.3(8) . . ?
B8' B9' B10' 106.40(12) . . ?
B8' B9' H91' 114.9(7) . . ?
H9' B9' B10' 120.0(8) . . ?
H9' B9' H91' 108.7(10) . . ?
B10' B9' H91' 44.0(7) . . ?
B1' B10' B4' 59.93(9) . . ?
B1' B10' B5' 54.17(9) . . ?
B1' B10' B9' 108.00(12) . . ?
B1' B10' H10' 123.3(8) . . ?
B1' B10' H91' 121.3(7) . . ?
B4' B10' B5' 106.85(11) . . ?
B4' B10' B9' 59.39(9) . . ?
B4' B10' H10' 130.6(9) . . ?
B4' B10' H91' 101.7(7) . . ?
B5' B10' B9' 116.41(11) . . ?
B5' B10' H10' 110.5(9) . . ?
B5' B10' H91' 88.0(7) . . ?
B9' B10' H10' 124.4(9) . . ?
B9' B10' H91' 46.3(7) . . ?
H10' B10' H91' 110.6(11) . . ?
B8' N81 C82 119.00(11) . . ?
B8' N81 C86 122.05(12) . . ?
C82 N81 C86 118.95(13) . . ?
N81 C82 H82 119.2 . . ?
N81 C82 C83 121.59(14) . . ?
H82 C82 C83 119.2 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.45(14) . . ?
H83 C83 C84 120.3 . . ?
C83 C84 H84 120.6 . . ?
C83 C84 C85 118.78(15) . . ?
H84 C84 C85 120.6 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.68(14) . . ?
H85 C85 C86 120.2 . . ?
N81 C86 C85 121.53(14) . . ?
N81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B1 B2 B5 133.57(11) . . . . ?
B3 B1 B2 B6 103.47(12) . . . . ?
B3 B1 B2 B7 37.52(10) . . . . ?
B4 B1 B2 B3 -26.95(11) . . . . ?
B4 B1 B2 B5 106.62(12) . . . . ?
B4 B1 B2 B6 76.52(14) . . . . ?
B4 B1 B2 B7 10.57(15) . . . . ?
B5 B1 B2 B3 -133.57(11) . . . . ?
B5 B1 B2 B6 -30.10(11) . . . . ?
B5 B1 B2 B7 -96.05(11) . . . . ?
B10 B1 B2 B3 -94.44(13) . . . . ?
B10 B1 B2 B5 39.13(12) . . . . ?
B10 B1 B2 B6 9.02(17) . . . . ?
B10 B1 B2 B7 -56.92(16) . . . . ?
B1 B2 B3 B4 27.87(11) . . . . ?
B1 B2 B3 B7 137.46(11) . . . . ?
B1 B2 B3 B8 96.87(13) . . . . ?
B5 B2 B3 B1 -39.93(10) . . . . ?
B5 B2 B3 B4 -12.06(15) . . . . ?
B5 B2 B3 B7 97.53(11) . . . . ?
B5 B2 B3 B8 56.94(15) . . . . ?
B6 B2 B3 B1 -103.73(12) . . . . ?
B6 B2 B3 B4 -75.86(15) . . . . ?
B6 B2 B3 B7 33.73(11) . . . . ?
B6 B2 B3 B8 -6.86(17) . . . . ?
B7 B2 B3 B1 -137.46(11) . . . . ?
B7 B2 B3 B4 -109.59(13) . . . . ?
B7 B2 B3 B8 -40.59(12) . . . . ?
B2 B1 B3 B4 -151.11(12) . . . . ?
B2 B1 B3 B7 -38.91(10) . . . . ?
B2 B1 B3 B8 -110.60(12) . . . . ?
B4 B1 B3 B2 151.11(12) . . . . ?
B4 B1 B3 B7 112.20(13) . . . . ?
B4 B1 B3 B8 40.52(11) . . . . ?
B5 B1 B3 B2 41.32(10) . . . . ?
B5 B1 B3 B4 -109.79(12) . . . . ?
B5 B1 B3 B7 2.41(14) . . . . ?
B5 B1 B3 B8 -69.28(13) . . . . ?
B10 B1 B3 B2 113.07(12) . . . . ?
B10 B1 B3 B4 -38.05(11) . . . . ?
B10 B1 B3 B7 74.15(14) . . . . ?
B10 B1 B3 B8 2.47(15) . . . . ?
B1 B3 B4 B8 135.24(12) . . . . ?
B1 B3 B4 B9 101.62(13) . . . . ?
B1 B3 B4 B10 36.65(10) . . . . ?
B2 B3 B4 B1 -27.79(11) . . . . ?
B2 B3 B4 B8 107.45(13) . . . . ?
B2 B3 B4 B9 73.83(16) . . . . ?
B2 B3 B4 B10 8.86(16) . . . . ?
B7 B3 B4 B1 -97.41(14) . . . . ?
B7 B3 B4 B8 37.83(12) . . . . ?
B7 B3 B4 B9 4.21(18) . . . . ?
B7 B3 B4 B10 -60.76(16) . . . . ?
B8 B3 B4 B1 -135.24(12) . . . . ?
B8 B3 B4 B9 -33.62(12) . . . . ?
B8 B3 B4 B10 -98.59(13) . . . . ?
B2 B1 B4 B3 26.81(11) . . . . ?
B2 B1 B4 B8 -11.68(15) . . . . ?
B2 B1 B4 B9 -76.82(15) . . . . ?
B2 B1 B4 B10 -110.60(12) . . . . ?
B3 B1 B4 B8 -38.49(11) . . . . ?
B3 B1 B4 B9 -103.64(13) . . . . ?
B3 B1 B4 B10 -137.42(12) . . . . ?
B5 B1 B4 B3 94.51(13) . . . . ?
B5 B1 B4 B8 56.01(15) . . . . ?
B5 B1 B4 B9 -9.13(17) . . . . ?
B5 B1 B4 B10 -42.91(12) . . . . ?
B10 B1 B4 B3 137.42(12) . . . . ?
B10 B1 B4 B8 98.92(13) . . . . ?
B10 B1 B4 B9 33.78(12) . . . . ?
B2 B1 B5 B6 29.33(10) . . . . ?
B2 B1 B5 B10 143.31(12) . . . . ?
B2 B1 B5 B2' 99.2(3) . . . . ?
B2 B1 B5 B5' -126.7(2) . . . . ?
B3 B1 B5 B2 -40.33(10) . . . . ?
B3 B1 B5 B6 -11.00(14) . . . . ?
B3 B1 B5 B10 102.98(12) . . . . ?
B3 B1 B5 B2' 58.9(3) . . . . ?
B3 B1 B5 B5' -167.04(17) . . . . ?
B4 B1 B5 B2 -103.79(13) . . . . ?
B4 B1 B5 B6 -74.46(15) . . . . ?
B4 B1 B5 B10 39.52(11) . . . . ?
B4 B1 B5 B2' -4.6(3) . . . . ?
B4 B1 B5 B5' 129.50(19) . . . . ?
B10 B1 B5 B2 -143.31(12) . . . . ?
B10 B1 B5 B6 -113.97(12) . . . . ?
B10 B1 B5 B2' -44.1(3) . . . . ?
B10 B1 B5 B5' 90.0(2) . . . . ?
B1 B2 B5 B6 -147.78(12) . . . . ?
B1 B2 B5 B10 -30.76(10) . . . . ?
B1 B2 B5 B2' -145.95(14) . . . . ?
B1 B2 B5 B5' 138.11(17) . . . . ?
B3 B2 B5 B1 40.51(10) . . . . ?
B3 B2 B5 B6 -107.27(12) . . . . ?
B3 B2 B5 B10 9.75(13) . . . . ?
B3 B2 B5 B2' -105.45(13) . . . . ?
B3 B2 B5 B5' 178.62(14) . . . . ?
B6 B2 B5 B1 147.78(12) . . . . ?
B6 B2 B5 B10 117.02(11) . . . . ?
B6 B2 B5 B2' 1.83(12) . . . . ?
B6 B2 B5 B5' -74.11(16) . . . . ?
B7 B2 B5 B1 101.97(12) . . . . ?
B7 B2 B5 B6 -45.81(10) . . . . ?
B7 B2 B5 B10 71.21(12) . . . . ?
B7 B2 B5 B2' -43.98(15) . . . . ?
B7 B2 B5 B5' -119.92(16) . . . . ?
B1 B2 B6 B5 29.56(11) . . . . ?
B1 B2 B6 B7 -98.27(12) . . . . ?
B1 B2 B6 B2' 27.84(16) . . . . ?
B1 B2 B6 B3' 106.7(3) . . . . ?
B1 B2 B6 B8' 151.16(11) . . . . ?
B3 B2 B6 B5 95.00(12) . . . . ?
B3 B2 B6 B7 -32.82(11) . . . . ?
B3 B2 B6 B2' 93.28(14) . . . . ?
B3 B2 B6 B3' 172.2(3) . . . . ?
B3 B2 B6 B8' -143.40(12) . . . . ?
B5 B2 B6 B7 -127.82(11) . . . . ?
B5 B2 B6 B2' -1.72(11) . . . . ?
B5 B2 B6 B3' 77.2(3) . . . . ?
B5 B2 B6 B8' 121.60(12) . . . . ?
B7 B2 B6 B5 127.82(11) . . . . ?
B7 B2 B6 B2' 126.10(13) . . . . ?
B7 B2 B6 B3' -155.0(3) . . . . ?
B7 B2 B6 B8' -110.57(12) . . . . ?
B1 B5 B6 B2 -29.68(11) . . . . ?
B1 B5 B6 B7 14.53(14) . . . . ?
B1 B5 B6 B2' 148.53(13) . . . . ?
B1 B5 B6 B3' 174.45(10) . . . . ?
B1 B5 B6 B8' -121.32(13) . . . . ?
B2 B5 B6 B7 44.21(10) . . . . ?
B2 B5 B6 B2' 178.21(11) . . . . ?
B2 B5 B6 B3' -155.88(13) . . . . ?
B2 B5 B6 B8' -91.65(13) . . . . ?
B10 B5 B6 B2 -91.06(13) . . . . ?
B10 B5 B6 B7 -46.85(14) . . . . ?
B10 B5 B6 B2' 87.15(12) . . . . ?
B10 B5 B6 B3' 113.06(13) . . . . ?
B10 B5 B6 B8' 177.29(11) . . . . ?
B2' B5 B6 B2 -178.21(11) . . . . ?
B2' B5 B6 B7 -134.00(11) . . . . ?
B2' B5 B6 B3' 25.91(11) . . . . ?
B2' B5 B6 B8' 90.14(13) . . . . ?
B5' B5 B6 B2 136.25(11) . . . . ?
B5' B5 B6 B7 -179.54(10) . . . . ?
B5' B5 B6 B2' -45.54(10) . . . . ?
B5' B5 B6 B3' -19.63(14) . . . . ?
B5' B5 B6 B8' 44.60(15) . . . . ?
B1 B3 B7 B2 38.61(10) . . . . ?
B1 B3 B7 B6 6.76(15) . . . . ?
B1 B3 B7 B8 -102.23(12) . . . . ?
B2 B3 B7 B6 -31.85(10) . . . . ?
B2 B3 B7 B8 -140.84(12) . . . . ?
B4 B3 B7 B2 105.20(14) . . . . ?
B4 B3 B7 B6 73.35(15) . . . . ?
B4 B3 B7 B8 -35.63(12) . . . . ?
B8 B3 B7 B2 140.84(12) . . . . ?
B8 B3 B7 B6 108.98(12) . . . . ?
B1 B2 B7 B3 -37.85(10) . . . . ?
B1 B2 B7 B6 106.42(11) . . . . ?
B1 B2 B7 B8 -4.84(13) . . . . ?
B3 B2 B7 B6 144.27(12) . . . . ?
B3 B2 B7 B8 33.01(10) . . . . ?
B5 B2 B7 B3 -99.16(12) . . . . ?
B5 B2 B7 B6 45.11(10) . . . . ?
B5 B2 B7 B8 -66.15(13) . . . . ?
B6 B2 B7 B3 -144.27(12) . . . . ?
B6 B2 B7 B8 -111.26(11) . . . . ?
B2 B6 B7 B3 32.12(11) . . . . ?
B2 B6 B7 B8 93.06(12) . . . . ?
B5 B6 B7 B2 -44.79(10) . . . . ?
B5 B6 B7 B3 -12.66(14) . . . . ?
B5 B6 B7 B8 48.27(14) . . . . ?
B2' B6 B7 B2 -101.74(16) . . . . ?
B2' B6 B7 B3 -69.62(17) . . . . ?
B2' B6 B7 B8 -8.7(2) . . . . ?
B3' B6 B7 B2 165.10(19) . . . . ?
B3' B6 B7 B3 -162.78(15) . . . . ?
B3' B6 B7 B8 -101.84(19) . . . . ?
B8' B6 B7 B2 96.14(12) . . . . ?
B8' B6 B7 B3 128.27(12) . . . . ?
B8' B6 B7 B8 -170.79(10) . . . . ?
B1 B3 B8 B4 -40.36(11) . . . . ?
B1 B3 B8 B7 103.78(12) . . . . ?
B1 B3 B8 B9 -9.56(15) . . . . ?
B2 B3 B8 B4 -105.94(14) . . . . ?
B2 B3 B8 B7 38.20(12) . . . . ?
B2 B3 B8 B9 -75.14(15) . . . . ?
B4 B3 B8 B7 144.14(12) . . . . ?
B4 B3 B8 B9 30.80(11) . . . . ?
B7 B3 B8 B4 -144.14(12) . . . . ?
B7 B3 B8 B9 -113.34(13) . . . . ?
B1 B4 B8 B3 38.83(11) . . . . ?
B1 B4 B8 B7 7.96(14) . . . . ?
B1 B4 B8 B9 -105.47(12) . . . . ?
B3 B4 B8 B7 -30.87(10) . . . . ?
B3 B4 B8 B9 -144.30(13) . . . . ?
B9 B4 B8 B3 144.30(13) . . . . ?
B9 B4 B8 B7 113.43(13) . . . . ?
B10 B4 B8 B3 99.27(12) . . . . ?
B10 B4 B8 B7 68.40(14) . . . . ?
B10 B4 B8 B9 -45.03(11) . . . . ?
B1 B4 B9 B8 96.48(13) . . . . ?
B1 B4 B9 B10 -32.53(11) . . . . ?
B3 B4 B9 B8 32.42(11) . . . . ?
B3 B4 B9 B10 -96.59(13) . . . . ?
B8 B4 B9 B10 -129.01(12) . . . . ?
B10 B4 B9 B8 129.01(12) . . . . ?
B3 B8 B9 B4 -32.14(12) . . . . ?
B3 B8 B9 B10 12.67(15) . . . . ?
B4 B8 B9 B10 44.81(11) . . . . ?
B7 B8 B9 B4 -93.19(13) . . . . ?
B7 B8 B9 B10 -48.38(16) . . . . ?
B2 B1 B10 B4 101.76(14) . . . . ?
B2 B1 B10 B5 -36.54(11) . . . . ?
B2 B1 B10 B9 69.70(16) . . . . ?
B3 B1 B10 B4 37.78(11) . . . . ?
B3 B1 B10 B5 -100.51(12) . . . . ?
B3 B1 B10 B9 5.73(15) . . . . ?
B4 B1 B10 B5 -138.29(12) . . . . ?
B4 B1 B10 B9 -32.05(11) . . . . ?
B5 B1 B10 B4 138.29(12) . . . . ?
B5 B1 B10 B9 106.24(12) . . . . ?
B1 B4 B10 B5 35.36(10) . . . . ?
B1 B4 B10 B9 143.61(13) . . . . ?
B3 B4 B10 B1 -37.20(11) . . . . ?
B3 B4 B10 B5 -1.85(14) . . . . ?
B3 B4 B10 B9 106.40(13) . . . . ?
B8 B4 B10 B1 -98.31(12) . . . . ?
B8 B4 B10 B5 -62.95(13) . . . . ?
B8 B4 B10 B9 45.29(11) . . . . ?
B9 B4 B10 B1 -143.61(13) . . . . ?
B9 B4 B10 B5 -108.25(12) . . . . ?
B4 B9 B10 B1 33.68(12) . . . . ?
B4 B9 B10 B5 94.86(12) . . . . ?
B8 B9 B10 B1 -11.30(15) . . . . ?
B8 B9 B10 B4 -44.98(11) . . . . ?
B8 B9 B10 B5 49.87(15) . . . . ?
B1 B5 B2' B6 -83.4(2) . . . . ?
B1 B5 B2' B1' -175.8(2) . . . . ?
B1 B5 B2' B3' -109.7(2) . . . . ?
B1 B5 B2' B5' 150.7(3) . . . . ?
B2 B5 B2' B6 -1.77(11) . . . . ?
B2 B5 B2' B1' -94.14(14) . . . . ?
B2 B5 B2' B3' -28.01(17) . . . . ?
B2 B5 B2' B5' -127.60(14) . . . . ?
B6 B5 B2' B1' -92.37(12) . . . . ?
B6 B5 B2' B3' -26.24(11) . . . . ?
B6 B5 B2' B5' -125.83(11) . . . . ?
B10 B5 B2' B6 -119.18(11) . . . . ?
B10 B5 B2' B1' 148.45(11) . . . . ?
B10 B5 B2' B3' -145.42(11) . . . . ?
B10 B5 B2' B5' 114.99(11) . . . . ?
B5' B5 B2' B6 125.83(11) . . . . ?
B5' B5 B2' B1' 33.46(11) . . . . ?
B5' B5 B2' B3' 99.59(13) . . . . ?
B3' B1' B2' B5 106.54(12) . . . . ?
B3' B1' B2' B6 43.55(9) . . . . ?
B3' B1' B2' B5' 141.00(11) . . . . ?
B4' B1' B2' B5 78.93(14) . . . . ?
B4' B1' B2' B6 15.94(14) . . . . ?
B4' B1' B2' B3' -27.60(11) . . . . ?
B4' B1' B2' B5' 113.40(13) . . . . ?
B5' B1' B2' B5 -34.47(11) . . . . ?
B5' B1' B2' B6 -97.46(11) . . . . ?
B5' B1' B2' B3' -141.00(11) . . . . ?
B10' B1' B2' B5 11.78(17) . . . . ?
B10' B1' B2' B6 -51.21(15) . . . . ?
B10' B1' B2' B3' -94.75(13) . . . . ?
B10' B1' B2' B5' 46.25(12) . . . . ?
B2 B6 B2' B5 1.77(11) . . . . ?
B2 B6 B2' B1' 109.69(13) . . . . ?
B2 B6 B2' B3' 153.83(14) . . . . ?
B2 B6 B2' B5' 48.88(15) . . . . ?
B5 B6 B2' B1' 107.91(11) . . . . ?
B5 B6 B2' B3' 152.06(12) . . . . ?
B5 B6 B2' B5' 47.11(10) . . . . ?
B7 B6 B2' B5 75.49(15) . . . . ?
B7 B6 B2' B1' -176.60(13) . . . . ?
B7 B6 B2' B3' -132.45(16) . . . . ?
B7 B6 B2' B5' 122.60(15) . . . . ?
B3' B6 B2' B5 -152.06(12) . . . . ?
B3' B6 B2' B1' -44.14(10) . . . . ?
B3' B6 B2' B5' -104.95(12) . . . . ?
B8' B6 B2' B5 -121.36(11) . . . . ?
B8' B6 B2' B1' -13.44(13) . . . . ?
B8' B6 B2' B3' 30.70(10) . . . . ?
B8' B6 B2' B5' -74.25(12) . . . . ?
B2 B6 B3' B1' -48.6(3) . . . . ?
B2 B6 B3' B2' -91.9(3) . . . . ?
B2 B6 B3' B4' 13.2(4) . . . . ?
B2 B6 B3' B8' 52.7(3) . . . . ?
B5 B6 B3' B1' 17.92(14) . . . . ?
B5 B6 B3' B2' -25.34(10) . . . . ?
B5 B6 B3' B4' 79.74(14) . . . . ?
B5 B6 B3' B8' 119.27(12) . . . . ?
B7 B6 B3' B1' 166.21(16) . . . . ?
B7 B6 B3' B2' 122.95(18) . . . . ?
B7 B6 B3' B4' -131.97(17) . . . . ?
B7 B6 B3' B8' -92.45(18) . . . . ?
B2' B6 B3' B1' 43.26(10) . . . . ?
B2' B6 B3' B4' 105.08(12) . . . . ?
B2' B6 B3' B8' 144.61(11) . . . . ?
B8' B6 B3' B1' -101.35(11) . . . . ?
B8' B6 B3' B2' -144.61(11) . . . . ?
B8' B6 B3' B4' -39.53(11) . . . . ?
B2' B1' B3' B6 -44.44(10) . . . . ?
B2' B1' B3' B4' -150.64(11) . . . . ?
B2' B1' B3' B8' -109.10(12) . . . . ?
B4' B1' B3' B6 106.20(11) . . . . ?
B4' B1' B3' B2' 150.64(11) . . . . ?
B4' B1' B3' B8' 41.54(10) . . . . ?
B5' B1' B3' B6 -8.65(14) . . . . ?
B5' B1' B3' B2' 35.79(11) . . . . ?
B5' B1' B3' B4' -114.85(13) . . . . ?
B5' B1' B3' B8' -73.31(14) . . . . ?
B10' B1' B3' B6 66.25(13) . . . . ?
B10' B1' B3' B2' 110.69(12) . . . . ?
B10' B1' B3' B4' -39.95(11) . . . . ?
B10' B1' B3' B8' 1.59(14) . . . . ?
B5 B2' B3' B6 26.60(11) . . . . ?
B5 B2' B3' B1' -101.90(13) . . . . ?
B5 B2' B3' B4' -74.71(14) . . . . ?
B5 B2' B3' B8' -7.69(17) . . . . ?
B6 B2' B3' B1' -128.51(11) . . . . ?
B6 B2' B3' B4' -101.31(12) . . . . ?
B6 B2' B3' B8' -34.30(11) . . . . ?
B1' B2' B3' B6 128.51(11) . . . . ?
B1' B2' B3' B4' 27.20(11) . . . . ?
B1' B2' B3' B8' 94.21(13) . . . . ?
B5' B2' B3' B6 93.59(11) . . . . ?
B5' B2' B3' B1' -34.91(10) . . . . ?
B5' B2' B3' B4' -7.72(15) . . . . ?
B5' B2' B3' B8' 59.30(15) . . . . ?
B2' B1' B4' B3' 27.97(11) . . . . ?
B2' B1' B4' B8' -11.89(15) . . . . ?
B2' B1' B4' B9' -69.89(14) . . . . ?
B2' B1' B4' B10' -106.73(13) . . . . ?
B3' B1' B4' B8' -39.86(10) . . . . ?
B3' B1' B4' B9' -97.86(12) . . . . ?
B3' B1' B4' B10' -134.69(12) . . . . ?
B5' B1' B4' B3' 96.90(14) . . . . ?
B5' B1' B4' B8' 57.05(16) . . . . ?
B5' B1' B4' B9' -0.96(18) . . . . ?
B5' B1' B4' B10' -37.79(13) . . . . ?
B10' B1' B4' B3' 134.69(12) . . . . ?
B10' B1' B4' B8' 94.83(12) . . . . ?
B10' B1' B4' B9' 36.83(11) . . . . ?
B6 B3' B4' B1' -92.83(12) . . . . ?
B6 B3' B4' B8' 40.25(11) . . . . ?
B6 B3' B4' B9' 10.22(15) . . . . ?
B6 B3' B4' B10' -52.94(14) . . . . ?
B1' B3' B4' B8' 133.08(11) . . . . ?
B1' B3' B4' B9' 103.05(12) . . . . ?
B1' B3' B4' B10' 39.89(11) . . . . ?
B2' B3' B4' B1' -26.97(11) . . . . ?
B2' B3' B4' B8' 106.11(12) . . . . ?
B2' B3' B4' B9' 76.08(14) . . . . ?
B2' B3' B4' B10' 12.92(15) . . . . ?
B8' B3' B4' B1' -133.08(11) . . . . ?
B8' B3' B4' B9' -30.03(11) . . . . ?
B8' B3' B4' B10' -93.20(12) . . . . ?
B2' B1' B5' B5 32.75(11) . . . . ?
B2' B1' B5' B10' 136.31(11) . . . . ?
B3' B1' B5' B5 -3.16(16) . . . . ?
B3' B1' B5' B2' -35.90(11) . . . . ?
B3' B1' B5' B10' 100.40(13) . . . . ?
B4' B1' B5' B5 -69.23(16) . . . . ?
B4' B1' B5' B2' -101.98(14) . . . . ?
B4' B1' B5' B10' 34.32(12) . . . . ?
B10' B1' B5' B5 -103.56(12) . . . . ?
B10' B1' B5' B2' -136.31(11) . . . . ?
B5 B2' B5' B1' 143.34(12) . . . . ?
B5 B2' B5' B10' 107.68(11) . . . . ?
B6 B2' B5' B5 -46.36(10) . . . . ?
B6 B2' B5' B1' 96.98(11) . . . . ?
B6 B2' B5' B10' 61.32(12) . . . . ?
B1' B2' B5' B5 -143.34(12) . . . . ?
B1' B2' B5' B10' -35.66(10) . . . . ?
B3' B2' B5' B5 -107.95(12) . . . . ?
B3' B2' B5' B1' 35.39(11) . . . . ?
B3' B2' B5' B10' -0.27(13) . . . . ?
B1 B5 B5' B1' 170.67(17) . . . . ?
B1 B5 B5' B2' -155.9(2) . . . . ?
B1 B5 B5' B10' 111.3(2) . . . . ?
B2 B5 B5' B1' 70.54(19) . . . . ?
B2 B5 B5' B2' 103.93(17) . . . . ?
B2 B5 B5' B10' 11.2(2) . . . . ?
B6 B5 B5' B1' 13.38(14) . . . . ?
B6 B5 B5' B2' 46.76(10) . . . . ?
B6 B5 B5' B10' -45.95(13) . . . . ?
B10 B5 B5' B1' -121.52(12) . . . . ?
B10 B5 B5' B2' -88.13(12) . . . . ?
B10 B5 B5' B10' 179.16(10) . . . . ?
B2' B5 B5' B1' -33.39(11) . . . . ?
B2' B5 B5' B10' -92.72(12) . . . . ?
B6 B3' B8' B4' -136.88(11) . . . . ?
B6 B3' B8' B9' -102.72(13) . . . . ?
B6 B3' B8' N81 106.52(13) . . . . ?
B1' B3' B8' B6 96.05(11) . . . . ?
B1' B3' B8' B4' -40.83(11) . . . . ?
B1' B3' B8' B9' -6.67(16) . . . . ?
B1' B3' B8' N81 -157.43(12) . . . . ?
B2' B3' B8' B6 33.69(11) . . . . ?
B2' B3' B8' B4' -103.18(13) . . . . ?
B2' B3' B8' B9' -69.02(15) . . . . ?
B2' B3' B8' N81 140.21(12) . . . . ?
B4' B3' B8' B6 136.88(11) . . . . ?
B4' B3' B8' B9' 34.16(12) . . . . ?
B4' B3' B8' N81 -116.60(14) . . . . ?
B1' B4' B8' B6 2.34(14) . . . . ?
B1' B4' B8' B3' 41.21(10) . . . . ?
B1' B4' B8' B9' -103.01(12) . . . . ?
B1' B4' B8' N81 146.94(12) . . . . ?
B3' B4' B8' B6 -38.87(10) . . . . ?
B3' B4' B8' B9' -144.22(13) . . . . ?
B3' B4' B8' N81 105.73(14) . . . . ?
B9' B4' B8' B6 105.35(12) . . . . ?
B9' B4' B8' B3' 144.22(13) . . . . ?
B9' B4' B8' N81 -110.06(15) . . . . ?
B10' B4' B8' B6 63.79(13) . . . . ?
B10' B4' B8' B3' 102.65(12) . . . . ?
B10' B4' B8' B9' -41.57(11) . . . . ?
B10' B4' B8' N81 -151.62(13) . . . . ?
B2 B6 B8' B3' -161.06(13) . . . . ?
B2 B6 B8' B4' -122.07(12) . . . . ?
B2 B6 B8' B9' -55.76(14) . . . . ?
B2 B6 B8' N81 90.01(13) . . . . ?
B5 B6 B8' B3' -94.80(14) . . . . ?
B5 B6 B8' B4' -55.80(16) . . . . ?
B5 B6 B8' B9' 10.50(18) . . . . ?
B5 B6 B8' N81 156.27(12) . . . . ?
B7 B6 B8' B3' 134.62(13) . . . . ?
B7 B6 B8' B4' 173.62(11) . . . . ?
B7 B6 B8' B9' -120.07(13) . . . . ?
B7 B6 B8' N81 25.69(16) . . . . ?
B2' B6 B8' B3' -31.79(10) . . . . ?
B2' B6 B8' B4' 7.20(14) . . . . ?
B2' B6 B8' B9' 73.51(14) . . . . ?
B2' B6 B8' N81 -140.73(11) . . . . ?
B3' B6 B8' B4' 38.99(10) . . . . ?
B3' B6 B8' B9' 105.30(13) . . . . ?
B3' B6 B8' N81 -108.93(13) . . . . ?
B6 B8' B9' B4' -99.94(12) . . . . ?
B6 B8' B9' B10' -57.35(14) . . . . ?
B3' B8' B9' B4' -33.78(12) . . . . ?
B3' B8' B9' B10' 8.80(16) . . . . ?
B4' B8' B9' B10' 42.58(11) . . . . ?
N81 B8' B9' B4' 116.02(14) . . . . ?
N81 B8' B9' B10' 158.61(12) . . . . ?
B1' B4' B9' B8' 95.01(12) . . . . ?
B1' B4' B9' B10' -36.57(11) . . . . ?
B3' B4' B9' B8' 31.05(11) . . . . ?
B3' B4' B9' B10' -100.52(12) . . . . ?
B8' B4' B9' B10' -131.58(12) . . . . ?
B10' B4' B9' B8' 131.58(12) . . . . ?
B2' B1' B10' B4' 104.43(13) . . . . ?
B2' B1' B10' B5' -41.79(11) . . . . ?
B2' B1' B10' B9' 68.23(16) . . . . ?
B3' B1' B10' B4' 39.63(11) . . . . ?
B3' B1' B10' B5' -106.60(12) . . . . ?
B3' B1' B10' B9' 3.42(15) . . . . ?
B4' B1' B10' B5' -146.22(12) . . . . ?
B4' B1' B10' B9' -36.21(11) . . . . ?
B5' B1' B10' B4' 146.22(12) . . . . ?
B5' B1' B10' B9' 110.02(12) . . . . ?
B1' B4' B10' B5' 28.09(10) . . . . ?
B1' B4' B10' B9' 139.25(12) . . . . ?
B3' B4' B10' B1' -40.39(11) . . . . ?
B3' B4' B10' B5' -12.29(14) . . . . ?
B3' B4' B10' B9' 98.86(12) . . . . ?
B8' B4' B10' B1' -100.28(12) . . . . ?
B8' B4' B10' B5' -72.19(12) . . . . ?
B8' B4' B10' B9' 38.97(10) . . . . ?
B9' B4' B10' B1' -139.25(12) . . . . ?
B9' B4' B10' B5' -111.15(12) . . . . ?
B4' B9' B10' B1' 36.44(11) . . . . ?
B4' B9' B10' B5' 94.71(12) . . . . ?
B8' B9' B10' B1' -7.37(16) . . . . ?
B8' B9' B10' B4' -43.81(11) . . . . ?
B8' B9' B10' B5' 50.90(15) . . . . ?
B6 B8' N81 C82 -83.69(15) . . . . ?
B6 B8' N81 C86 97.10(14) . . . . ?
B3' B8' N81 C82 -153.00(13) . . . . ?
B3' B8' N81 C86 27.79(18) . . . . ?
B4' B8' N81 C82 134.33(14) . . . . ?
B4' B8' N81 C86 -44.89(19) . . . . ?
B9' B8' N81 C82 58.64(18) . . . . ?
B9' B8' N81 C86 -120.57(15) . . . . ?
B8' N81 C82 C83 -179.29(14) . . . . ?
C86 N81 C82 C83 0.0(2) . . . . ?
N81 C82 C83 C84 0.7(2) . . . . ?
C82 C83 C84 C85 -0.6(2) . . . . ?
C83 C84 C85 C86 -0.1(2) . . . . ?
B8' N81 C86 C85 178.54(13) . . . . ?
C82 N81 C86 C85 -0.7(2) . . . . ?
C84 C85 C86 N81 0.7(2) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039

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

data_tj3_B16H18py2_3a
_database_code_depnum_ccdc_archive 'CCDC 1441506'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_tj3_B16H18py2_3a    
;
PROBLEM: Short Inter H...H Contact  H34    ..  H10X    ..       1.41 Ang.
RESPONSE: A consequence of incomplete disorder modelling
;
_vrf_PLAT029_tj3_B16H18py2_3a    
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.948 Note
RESPONSE: Not a problem for the overall good-quality result
;

# Added during the CSD deposition process: Wednesday 9th of December 2015 02:51:06 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
7-(pyridine)-nido-decaborano-[6',7':5,6]-nido-decaborane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H28 B16 N2'
_chemical_formula_sum            'C10 H28 B16 N2'
_chemical_formula_weight         349.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0781(6)
_cell_length_b                   16.8243(10)
_cell_length_c                   13.8309(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.355(6)
_cell_angle_gamma                90
_cell_volume                     2103.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      30.2
_cell_measurement_theta_max      39.7

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.053
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   
;
Stoe XRED
    Psi Scan Reflections used    Mu * R = 0.07

    H   K   L   2Theta   Chi   Imin/Imax
    2   1   0    20.4   -82.3    0.942
   -2  -1   0    20.4    82.3    0.917
   -3  -1  -1    31.5    83.0    0.951
    3   1   1    31.5   -83.0    0.945
    4   0   0    39.9   -79.6    0.965
   -4   0   0    39.9    79.6    0.943
    5   0   1    51.6   -80.6    0.933
   -5   0  -1    51.6    80.6    0.952
    6   2   2    65.7   -83.0    0.950
   -6  -2  -2    65.7    83.0    0.902
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method       
;
 Variable 2theta:omega scans, ratio = 1.00
 Min and max omega scan width = 1.55, 1.80
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3362
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         24.592
_diffrn_reflns_theta_full        24.592
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             3362
_reflns_number_gt                3256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Stoe DIF4'
_computing_cell_refinement       'Stoe DIF4'
_computing_data_reduction        'Stoe XRED'
_computing_structure_solution    SHELXS86
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_refine_special_details          'Disorder of boron cage, partially resolved'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.4115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3362
_refine_ls_number_parameters     398
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.2001(4) 0.2842(2) 0.0374(3) 0.0352(9) Uani 0.751(5) 1 d D U P A 1
H1 H 1.304(4) 0.3152(19) 0.059(2) 0.045(9) Uiso 0.751(5) 1 d . . P A 1
B2 B 1.0429(5) 0.3317(2) -0.0243(3) 0.0355(10) Uani 0.751(5) 1 d D U P A 1
H2 H 1.054(3) 0.3948(17) -0.049(2) 0.031(8) Uiso 0.751(5) 1 d . . P A 1
B3 B 1.1223(5) 0.2513(2) -0.0805(3) 0.0384(9) Uani 0.751(5) 1 d D U P A 1
H3 H 1.186(3) 0.2565(17) -0.147(2) 0.039(8) Uiso 0.751(5) 1 d . . P A 1
B4 B 1.2102(5) 0.1815(2) 0.0063(3) 0.0375(9) Uani 0.751(5) 1 d D U P A 1
H4 H 1.318(4) 0.1542(19) -0.006(2) 0.050(9) Uiso 0.751(5) 1 d . . P A 1
B5 B 1.0488(3) 0.30414(15) 0.1071(2) 0.0407(6) Uani 1 1 d D U . . .
B6 B 0.8897(3) 0.29294(14) 0.02306(19) 0.0379(6) Uani 1 1 d D U . . .
B7 B 0.9297(5) 0.2537(2) -0.0813(3) 0.0353(10) Uani 0.751(5) 1 d D U P A 1
H7 H 0.866(3) 0.2611(17) -0.154(2) 0.034(8) Uiso 0.751(5) 1 d . . P A 1
B8 B 1.0318(6) 0.1595(3) -0.0571(4) 0.0379(12) Uani 0.751(5) 1 d D U P A 1
H8 H 1.020(4) 0.111(2) -0.109(2) 0.051(10) Uiso 0.751(5) 1 d . . P A 1
B9 B 1.0882(5) 0.1258(2) 0.0643(3) 0.0374(9) Uani 0.751(5) 1 d D U P A 1
H9 H 1.103(4) 0.064(2) 0.087(3) 0.057(10) Uiso 0.751(5) 1 d . . P A 1
B10 B 1.1670(4) 0.2112(2) 0.1239(3) 0.0352(9) Uani 0.751(5) 1 d D U P A 1
H10 H 1.231(4) 0.2076(18) 0.194(2) 0.044(9) Uiso 0.751(5) 1 d . . P A 1
H89 H 0.962(3) 0.144(2) 0.0187(15) 0.070(15) Uiso 0.751(5) 1 d D . P A 1
H910 H 1.053(3) 0.1675(13) 0.1356(19) 0.048(9) Uiso 0.751(5) 1 d D . P A 1
B1X B 0.9928(14) 0.2596(7) -0.0763(9) 0.039(3) Uani 0.249(5) 1 d D U P A 2
H1X H 0.9539 0.2845 -0.1493 0.047 Uiso 0.249(5) 1 calc R U P A 2
B2X B 1.0946(13) 0.3241(7) 0.0025(9) 0.041(3) Uani 0.249(5) 1 d D U P A 2
H2X H 1.1259 0.3853 -0.0202 0.049 Uiso 0.249(5) 1 calc R U P A 2
B3X B 1.1842(12) 0.2398(6) -0.0363(9) 0.046(3) Uani 0.249(5) 1 d D U P A 2
H3X H 1.2793 0.2482 -0.0814 0.055 Uiso 0.249(5) 1 calc R U P A 2
B4X B 1.0597(17) 0.1593(9) -0.0652(12) 0.041(3) Uani 0.249(5) 1 d D U P A 2
H4X H 1.0743 0.1208 -0.1297 0.049 Uiso 0.249(5) 1 calc R U P A 2
B7X B 1.2116(12) 0.2618(6) 0.0864(10) 0.045(3) Uani 0.249(5) 1 d D U P A 2
H7X H 1.3032 0.2664 0.1463 0.054 Uiso 0.249(5) 1 calc R U P A 2
B8X B 1.1803(13) 0.1588(6) 0.0461(10) 0.043(3) Uani 0.249(5) 1 d D U P A 2
H8X H 1.2560 0.1193 0.0933 0.052 Uiso 0.249(5) 1 calc R U P A 2
B9X B 0.9997(14) 0.1146(6) 0.0344(8) 0.034(2) Uani 0.249(5) 1 d D U P A 2
H9X H 0.9798 0.0490 0.0380 0.041 Uiso 0.249(5) 1 d R U P A 2
B10X B 0.8849(11) 0.1871(5) -0.0278(7) 0.037(2) Uani 0.249(5) 1 d D U P A 2
H10X H 0.7673 0.1662 -0.0343 0.044 Uiso 0.249(5) 1 calc R U P A 2
B1' B 0.8767(3) 0.28294(13) 0.14833(17) 0.0300(5) Uani 1 1 d . U . . .
H1' H 0.845(2) 0.2279(12) 0.1807(15) 0.028(5) Uiso 1 1 d . . . . .
B2' B 0.8055(3) 0.37516(13) 0.18870(17) 0.0287(5) Uani 1 1 d . U . . .
H2' H 0.733(2) 0.3698(12) 0.2505(16) 0.034(6) Uiso 1 1 d . . . . .
B3' B 0.9173(3) 0.45788(13) 0.19470(18) 0.0300(5) Uani 1 1 d . U . . .
H3' H 0.998(3) 0.4856(13) 0.1500(16) 0.036(6) Uiso 1 1 d . . . . .
B4' B 0.9946(3) 0.35485(14) 0.21529(19) 0.0336(6) Uani 1 1 d . U . . .
H4' H 1.048(3) 0.3379(13) 0.2858(17) 0.037(6) Uiso 1 1 d . . . . .
B7' B 0.7351(3) 0.33770(14) 0.07585(18) 0.0323(6) Uani 1 1 d . U . . .
H7' H 0.619(3) 0.3111(14) 0.0598(17) 0.047(7) Uiso 1 1 d . . . . .
B8' B 0.7473(3) 0.44736(13) 0.10639(18) 0.0311(5) Uani 1 1 d . U . . .
H8' H 0.783(3) 0.4750(13) 0.0420(17) 0.040(6) Uiso 1 1 d . . . . .
H54' H 1.090(3) 0.3677(15) 0.1573(19) 0.057(8) Uiso 1 1 d . . . . .
H67' H 0.797(3) 0.3512(15) 0.0033(18) 0.054(7) Uiso 1 1 d . . . . .
N31 N 0.90335(19) 0.51236(9) 0.28516(13) 0.0303(4) Uani 1 1 d . . . . .
C32 C 0.8528(3) 0.48775(13) 0.36826(16) 0.0437(6) Uani 1 1 d . . . . .
H32 H 0.8281 0.4333 0.3751 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8358(4) 0.53898(15) 0.44379(19) 0.0581(8) Uani 1 1 d . . . . .
H33 H 0.7979 0.5201 0.5013 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8736(4) 0.61761(15) 0.43599(19) 0.0558(7) Uani 1 1 d . . . . .
H34 H 0.8617 0.6538 0.4874 0.067 Uiso 1 1 calc R U . . .
C35 C 0.9297(3) 0.64276(13) 0.35134(18) 0.0437(6) Uani 1 1 d . . . . .
H35 H 0.9596 0.6964 0.3446 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9417(2) 0.58969(12) 0.27762(17) 0.0347(5) Uani 1 1 d . . . . .
H36 H 0.9782 0.6077 0.2193 0.042 Uiso 1 1 calc R U . . .
N81 N 0.6021(2) 0.48944(10) 0.13335(13) 0.0326(4) Uani 1 1 d . . . . .
C82 C 0.4874(3) 0.45111(14) 0.16696(18) 0.0419(6) Uani 1 1 d . . . . .
H82 H 0.4922 0.3950 0.1746 0.050 Uiso 1 1 calc R U . . .
C83 C 0.3636(3) 0.49070(16) 0.1906(2) 0.0535(7) Uani 1 1 d . . . . .
H83 H 0.2835 0.4623 0.2137 0.064 Uiso 1 1 calc R U . . .
C84 C 0.3567(3) 0.57235(16) 0.1805(2) 0.0511(7) Uani 1 1 d . . . . .
H84 H 0.2714 0.6007 0.1960 0.061 Uiso 1 1 calc R U . . .
C85 C 0.4749(3) 0.61216(14) 0.14779(17) 0.0454(6) Uani 1 1 d . . . . .
H85 H 0.4734 0.6684 0.1421 0.054 Uiso 1 1 calc R U . . .
C86 C 0.5946(3) 0.56961(12) 0.12353(16) 0.0379(5) Uani 1 1 d . . . . .
H86 H 0.6748 0.5970 0.0991 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.09(3) . ?
B1 B2 1.782(5) . ?
B1 B3 1.803(5) . ?
B1 B4 1.784(5) . ?
B1 B5 1.782(4) . ?
B1 B10 1.760(5) . ?
B2 H2 1.12(3) . ?
B2 B3 1.749(5) . ?
B2 B5 1.870(5) . ?
B2 B6 1.720(5) . ?
B2 B7 1.802(6) . ?
B3 H3 1.13(3) . ?
B3 B4 1.810(5) . ?
B3 B7 1.748(6) . ?
B3 B8 1.793(6) . ?
B4 H4 1.11(3) . ?
B4 B8 1.806(6) . ?
B4 B9 1.707(6) . ?
B4 B10 1.780(5) . ?
B5 B6 1.777(4) . ?
B5 B10 1.899(4) . ?
B5 B2X 1.577(11) . ?
B5 B7X 1.689(11) . ?
B5 B1' 1.749(3) . ?
B5 B4' 1.830(3) . ?
B5 H54' 1.31(3) . ?
B6 B7 1.658(5) . ?
B6 B1X 1.822(11) . ?
B6 B2X 1.979(11) . ?
B6 B10X 1.913(9) . ?
B6 B1' 1.756(3) . ?
B6 B7' 1.806(4) . ?
B6 H67' 1.31(3) . ?
B7 H7 1.12(3) . ?
B7 B8 1.850(6) . ?
B8 H8 1.09(3) . ?
B8 B9 1.800(7) . ?
B8 H89 1.30(2) . ?
B9 H9 1.09(4) . ?
B9 B10 1.774(5) . ?
B9 H89 1.29(2) . ?
B9 H910 1.27(2) . ?
B10 H10 1.08(3) . ?
B10 H910 1.29(2) . ?
B1X H1X 1.120 . ?
B1X B2X 1.741(14) . ?
B1X B3X 1.804(14) . ?
B1X B4X 1.796(16) . ?
B1X B10X 1.737(13) . ?
B2X H2X 1.120 . ?
B2X B3X 1.745(13) . ?
B2X B7X 1.829(14) . ?
B3X H3X 1.120 . ?
B3X B4X 1.787(15) . ?
B3X B7X 1.732(14) . ?
B3X B8X 1.780(14) . ?
B4X H4X 1.120 . ?
B4X B8X 1.804(15) . ?
B4X B9X 1.702(16) . ?
B4X B10X 1.777(16) . ?
B7X H7X 1.120 . ?
B7X B8X 1.834(13) . ?
B8X H8X 1.120 . ?
B8X B9X 1.794(14) . ?
B9X H9X 1.1201 . ?
B9X B10X 1.775(13) . ?
B10X H10X 1.120 . ?
B1' H1' 1.08(2) . ?
B1' B2' 1.790(3) . ?
B1' B4' 1.812(3) . ?
B1' B7' 1.807(4) . ?
B2' H2' 1.13(2) . ?
B2' B3' 1.720(3) . ?
B2' B4' 1.755(4) . ?
B2' B7' 1.748(3) . ?
B2' B8' 1.714(3) . ?
B3' H3' 1.10(2) . ?
B3' B4' 1.882(3) . ?
B3' B8' 1.885(4) . ?
B3' N31 1.566(3) . ?
B4' H4' 1.09(2) . ?
B4' H54' 1.25(3) . ?
B7' H7' 1.15(3) . ?
B7' B8' 1.894(3) . ?
B7' H67' 1.21(2) . ?
B8' H8' 1.08(2) . ?
B8' N81 1.571(3) . ?
N31 C32 1.342(3) . ?
N31 C36 1.353(3) . ?
C32 H32 0.950 . ?
C32 C33 1.374(3) . ?
C33 H33 0.950 . ?
C33 C34 1.374(4) . ?
C34 H34 0.950 . ?
C34 C35 1.386(4) . ?
C35 H35 0.950 . ?
C35 C36 1.367(3) . ?
C36 H36 0.950 . ?
N81 C82 1.344(3) . ?
N81 C86 1.357(3) . ?
C82 H82 0.950 . ?
C82 C83 1.372(3) . ?
C83 H83 0.950 . ?
C83 C84 1.382(4) . ?
C84 H84 0.950 . ?
C84 C85 1.377(4) . ?
C85 H85 0.950 . ?
C85 C86 1.369(3) . ?
C86 H86 0.950 . ?

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
H1 B1 B2 123.2(17) . . ?
H1 B1 B3 130.5(16) . . ?
H1 B1 B4 117.8(17) . . ?
H1 B1 B5 116.6(16) . . ?
H1 B1 B10 110.0(17) . . ?
B2 B1 B3 58.4(2) . . ?
B2 B1 B4 112.0(3) . . ?
B2 B1 B5 63.3(2) . . ?
B2 B1 B10 117.3(3) . . ?
B3 B1 B4 60.6(2) . . ?
B3 B1 B5 106.9(3) . . ?
B3 B1 B10 108.9(2) . . ?
B4 B1 B5 111.9(3) . . ?
B4 B1 B10 60.3(2) . . ?
B5 B1 B10 64.83(19) . . ?
B1 B2 H2 118.5(15) . . ?
B1 B2 B3 61.4(2) . . ?
B1 B2 B5 58.35(19) . . ?
B1 B2 B6 106.7(3) . . ?
B1 B2 B7 106.3(3) . . ?
H2 B2 B3 123.1(14) . . ?
H2 B2 B5 122.1(14) . . ?
H2 B2 B6 124.9(15) . . ?
H2 B2 B7 128.5(15) . . ?
B3 B2 B5 105.4(2) . . ?
B3 B2 B6 104.9(3) . . ?
B3 B2 B7 58.9(2) . . ?
B5 B2 B6 59.15(17) . . ?
B5 B2 B7 102.0(2) . . ?
B6 B2 B7 56.1(2) . . ?
B1 B3 B2 60.2(2) . . ?
B1 B3 H3 121.4(16) . . ?
B1 B3 B4 59.2(2) . . ?
B1 B3 B7 107.8(2) . . ?
B1 B3 B8 104.4(3) . . ?
B2 B3 H3 124.2(15) . . ?
B2 B3 B4 112.4(3) . . ?
B2 B3 B7 62.0(2) . . ?
B2 B3 B8 111.8(3) . . ?
H3 B3 B4 111.1(16) . . ?
H3 B3 B7 125.5(16) . . ?
H3 B3 B8 119.4(15) . . ?
B4 B3 B7 113.4(3) . . ?
B4 B3 B8 60.2(2) . . ?
B7 B3 B8 63.0(2) . . ?
B1 B4 B3 60.2(2) . . ?
B1 B4 H4 120.2(17) . . ?
B1 B4 B8 104.6(3) . . ?
B1 B4 B9 111.6(3) . . ?
B1 B4 B10 59.2(2) . . ?
B3 B4 H4 120.6(17) . . ?
B3 B4 B8 59.4(2) . . ?
B3 B4 B9 113.7(3) . . ?
B3 B4 B10 107.7(2) . . ?
H4 B4 B8 127.3(17) . . ?
H4 B4 B9 117.8(17) . . ?
H4 B4 B10 121.8(17) . . ?
B8 B4 B9 61.6(3) . . ?
B8 B4 B10 103.7(3) . . ?
B9 B4 B10 61.1(2) . . ?
B1 B5 B2 58.34(19) . . ?
B1 B5 B6 104.3(2) . . ?
B1 B5 B10 57.01(18) . . ?
B1 B5 B1' 153.5(2) . . ?
B1 B5 B4' 144.1(2) . . ?
B1 B5 H54' 104.2(12) . . ?
B2 B5 B6 56.21(18) . . ?
B2 B5 B10 106.7(2) . . ?
B2 B5 B1' 115.0(2) . . ?
B2 B5 B4' 133.9(2) . . ?
B2 B5 H54' 107.1(11) . . ?
B6 B5 B10 114.13(18) . . ?
B6 B5 B2X 72.0(5) . . ?
B6 B5 B7X 121.0(4) . . ?
B6 B5 B1' 59.71(14) . . ?
B6 B5 B4' 108.68(18) . . ?
B6 B5 H54' 127.3(12) . . ?
B10 B5 B1' 107.69(19) . . ?
B10 B5 B4' 118.4(2) . . ?
B10 B5 H54' 118.5(12) . . ?
B2X B5 B7X 68.0(6) . . ?
B2X B5 B1' 131.5(5) . . ?
B2X B5 B4' 139.8(4) . . ?
B2X B5 H54' 103.1(12) . . ?
B7X B5 B1' 142.3(5) . . ?
B7X B5 B4' 129.9(5) . . ?
B7X B5 H54' 103.0(12) . . ?
B1' B5 B4' 60.77(14) . . ?
B1' B5 H54' 102.2(12) . . ?
B4' B5 H54' 43.1(11) . . ?
B2 B6 B5 64.64(19) . . ?
B2 B6 B7 64.5(2) . . ?
B2 B6 B1' 122.9(2) . . ?
B2 B6 B7' 133.1(2) . . ?
B2 B6 H67' 99.6(11) . . ?
B5 B6 B7 112.3(2) . . ?
B5 B6 B1X 94.7(4) . . ?
B5 B6 B2X 49.3(4) . . ?
B5 B6 B10X 109.2(3) . . ?
B5 B6 B1' 59.36(15) . . ?
B5 B6 B7' 107.84(17) . . ?
B5 B6 H67' 121.8(11) . . ?
B7 B6 B1' 149.4(2) . . ?
B7 B6 B7' 139.5(3) . . ?
B7 B6 H67' 107.9(11) . . ?
B1X B6 B2X 54.4(4) . . ?
B1X B6 B10X 55.4(4) . . ?
B1X B6 B1' 143.3(5) . . ?
B1X B6 B7' 155.1(5) . . ?
B1X B6 H67' 116.2(12) . . ?
B2X B6 B10X 100.6(4) . . ?
B2X B6 B1' 108.5(4) . . ?
B2X B6 B7' 136.4(4) . . ?
B2X B6 H67' 111.6(12) . . ?
B10X B6 B1' 105.8(3) . . ?
B10X B6 B7' 123.0(3) . . ?
B10X B6 H67' 129.0(12) . . ?
B1' B6 B7' 60.96(14) . . ?
B1' B6 H67' 100.2(11) . . ?
B7' B6 H67' 42.3(11) . . ?
B2 B7 B3 59.0(2) . . ?
B2 B7 B6 59.4(2) . . ?
B2 B7 H7 122.5(15) . . ?
B2 B7 B8 106.8(3) . . ?
B3 B7 B6 107.7(3) . . ?
B3 B7 H7 116.2(15) . . ?
B3 B7 B8 59.7(2) . . ?
B6 B7 H7 126.8(15) . . ?
B6 B7 B8 109.3(3) . . ?
H7 B7 B8 117.8(15) . . ?
B3 B8 B4 60.4(3) . . ?
B3 B8 B7 57.3(2) . . ?
B3 B8 H8 123.4(18) . . ?
B3 B8 B9 110.1(3) . . ?
B3 B8 H89 126.0(19) . . ?
B4 B8 B7 108.9(3) . . ?
B4 B8 H8 120.1(19) . . ?
B4 B8 B9 56.5(3) . . ?
B4 B8 H89 97.7(12) . . ?
B7 B8 H8 120.8(18) . . ?
B7 B8 B9 122.1(3) . . ?
B7 B8 H89 92.6(16) . . ?
H8 B8 B9 112.1(18) . . ?
H8 B8 H89 110(3) . . ?
B9 B8 H89 45.9(10) . . ?
B4 B9 B8 61.9(3) . . ?
B4 B9 H9 126.2(18) . . ?
B4 B9 B10 61.5(2) . . ?
B4 B9 H89 103.2(13) . . ?
B4 B9 H910 106.3(10) . . ?
B8 B9 H9 125.8(19) . . ?
B8 B9 B10 104.3(3) . . ?
B8 B9 H89 46.4(10) . . ?
B8 B9 H910 118.6(15) . . ?
H9 B9 B10 127.2(19) . . ?
H9 B9 H89 116(3) . . ?
H9 B9 H910 110(2) . . ?
B10 B9 H89 109.9(19) . . ?
B10 B9 H910 46.6(10) . . ?
H89 B9 H910 89(2) . . ?
B1 B10 B4 60.5(2) . . ?
B1 B10 B5 58.15(17) . . ?
B1 B10 B9 109.6(3) . . ?
B1 B10 H10 122.5(17) . . ?
B1 B10 H910 132.2(15) . . ?
B4 B10 B5 106.8(2) . . ?
B4 B10 B9 57.4(2) . . ?
B4 B10 H10 131.1(17) . . ?
B4 B10 H910 101.6(10) . . ?
B5 B10 B9 114.2(2) . . ?
B5 B10 H10 113.9(17) . . ?
B5 B10 H910 92.0(14) . . ?
B9 B10 H10 122.0(17) . . ?
B9 B10 H910 45.9(9) . . ?
H10 B10 H910 103(2) . . ?
B6 B1X H1X 115.1 . . ?
B6 B1X B2X 67.4(5) . . ?
B6 B1X B3X 112.0(7) . . ?
B6 B1X B4X 114.8(8) . . ?
B6 B1X B10X 65.0(5) . . ?
H1X B1X B2X 115.8 . . ?
H1X B1X B3X 124.0 . . ?
H1X B1X B4X 120.3 . . ?
H1X B1X B10X 118.0 . . ?
B2X B1X B3X 58.9(6) . . ?
B2X B1X B4X 112.2(9) . . ?
B2X B1X B10X 118.8(8) . . ?
B3X B1X B4X 59.5(6) . . ?
B3X B1X B10X 108.3(8) . . ?
B4X B1X B10X 60.4(6) . . ?
B5 B2X B6 58.7(4) . . ?
B5 B2X B1X 105.7(7) . . ?
B5 B2X H2X 123.3 . . ?
B5 B2X B3X 106.2(7) . . ?
B5 B2X B7X 58.9(5) . . ?
B6 B2X B1X 58.2(5) . . ?
B6 B2X H2X 123.4 . . ?
B6 B2X B3X 107.5(6) . . ?
B6 B2X B7X 104.8(6) . . ?
B1X B2X H2X 122.1 . . ?
B1X B2X B3X 62.3(6) . . ?
B1X B2X B7X 106.4(7) . . ?
H2X B2X B3X 121.5 . . ?
H2X B2X B7X 123.9 . . ?
B3X B2X B7X 57.9(6) . . ?
B1X B3X B2X 58.7(6) . . ?
B1X B3X H3X 125.3 . . ?
B1X B3X B4X 60.0(6) . . ?
B1X B3X B7X 107.9(7) . . ?
B1X B3X B8X 105.1(7) . . ?
B2X B3X H3X 118.4 . . ?
B2X B3X B4X 112.5(8) . . ?
B2X B3X B7X 63.5(6) . . ?
B2X B3X B8X 112.8(7) . . ?
H3X B3X B4X 118.4 . . ?
H3X B3X B7X 118.1 . . ?
H3X B3X B8X 121.0 . . ?
B4X B3X B7X 114.3(8) . . ?
B4X B3X B8X 60.8(6) . . ?
B7X B3X B8X 63.0(6) . . ?
B1X B4X B3X 60.5(6) . . ?
B1X B4X H4X 122.6 . . ?
B1X B4X B8X 104.5(9) . . ?
B1X B4X B9X 110.7(10) . . ?
B1X B4X B10X 58.2(6) . . ?
B3X B4X H4X 119.8 . . ?
B3X B4X B8X 59.4(7) . . ?
B3X B4X B9X 113.4(10) . . ?
B3X B4X B10X 107.3(9) . . ?
H4X B4X B8X 124.7 . . ?
H4X B4X B9X 117.4 . . ?
H4X B4X B10X 124.0 . . ?
B8X B4X B9X 61.5(7) . . ?
B8X B4X B10X 103.9(10) . . ?
B9X B4X B10X 61.3(7) . . ?
B5 B7X B2X 53.1(5) . . ?
B5 B7X B3X 102.0(7) . . ?
B5 B7X H7X 116.5 . . ?
B5 B7X B8X 109.7(7) . . ?
B2X B7X B3X 58.6(6) . . ?
B2X B7X H7X 141.0 . . ?
B2X B7X B8X 106.6(7) . . ?
B3X B7X H7X 140.2 . . ?
B3X B7X B8X 59.8(6) . . ?
H7X B7X B8X 111.9 . . ?
B3X B8X B4X 59.8(7) . . ?
B3X B8X B7X 57.2(6) . . ?
B3X B8X H8X 141.2 . . ?
B3X B8X B9X 109.4(8) . . ?
B4X B8X B7X 108.6(8) . . ?
B4X B8X H8X 142.2 . . ?
B4X B8X B9X 56.5(6) . . ?
B7X B8X H8X 108.3 . . ?
B7X B8X B9X 122.2(8) . . ?
H8X B8X B9X 108.2 . . ?
B4X B9X B8X 62.1(6) . . ?
B4X B9X H9X 122.4 . . ?
B4X B9X B10X 61.4(6) . . ?
B8X B9X H9X 123.7 . . ?
B8X B9X B10X 104.4(7) . . ?
H9X B9X B10X 127.6 . . ?
B6 B10X B1X 59.6(5) . . ?
B6 B10X B4X 111.3(7) . . ?
B6 B10X B9X 118.0(6) . . ?
B6 B10X H10X 108.1 . . ?
B1X B10X B4X 61.4(6) . . ?
B1X B10X B9X 110.1(7) . . ?
B1X B10X H10X 139.2 . . ?
B4X B10X B9X 57.3(6) . . ?
B4X B10X H10X 139.8 . . ?
B9X B10X H10X 109.6 . . ?
B5 B1' B6 60.93(15) . . ?
B5 B1' H1' 126.1(11) . . ?
B5 B1' B2' 106.52(16) . . ?
B5 B1' B4' 61.81(14) . . ?
B5 B1' B7' 109.00(17) . . ?
B6 B1' H1' 122.4(11) . . ?
B6 B1' B2' 106.51(16) . . ?
B6 B1' B4' 110.46(17) . . ?
B6 B1' B7' 60.89(14) . . ?
H1' B1' B2' 119.9(11) . . ?
H1' B1' B4' 121.9(11) . . ?
H1' B1' B7' 117.8(11) . . ?
B2' B1' B4' 58.33(13) . . ?
B2' B1' B7' 58.16(13) . . ?
B4' B1' B7' 107.39(16) . . ?
B1' B2' H2' 114.8(11) . . ?
B1' B2' B3' 119.21(17) . . ?
B1' B2' B4' 61.46(13) . . ?
B1' B2' B7' 61.41(14) . . ?
B1' B2' B8' 120.33(17) . . ?
H2' B2' B3' 114.2(11) . . ?
H2' B2' B4' 116.9(12) . . ?
H2' B2' B7' 117.2(12) . . ?
H2' B2' B8' 113.2(11) . . ?
B3' B2' B4' 65.57(14) . . ?
B3' B2' B7' 119.99(17) . . ?
B3' B2' B8' 66.59(14) . . ?
B4' B2' B7' 112.70(17) . . ?
B4' B2' B8' 120.80(18) . . ?
B7' B2' B8' 66.30(14) . . ?
B2' B3' H3' 137.2(11) . . ?
B2' B3' B4' 58.13(13) . . ?
B2' B3' B8' 56.57(13) . . ?
B2' B3' N31 114.90(17) . . ?
H3' B3' B4' 102.6(11) . . ?
H3' B3' B8' 102.8(12) . . ?
H3' B3' N31 107.9(11) . . ?
B4' B3' B8' 106.43(15) . . ?
B4' B3' N31 118.37(17) . . ?
B8' B3' N31 116.77(17) . . ?
B5 B4' B1' 57.42(13) . . ?
B5 B4' B2' 104.57(18) . . ?
B5 B4' B3' 115.51(18) . . ?
B5 B4' H4' 118.9(12) . . ?
B5 B4' H54' 45.8(12) . . ?
B1' B4' B2' 60.21(13) . . ?
B1' B4' B3' 110.09(18) . . ?
B1' B4' H4' 118.4(12) . . ?
B1' B4' H54' 101.5(12) . . ?
B2' B4' B3' 56.31(13) . . ?
B2' B4' H4' 125.7(12) . . ?
B2' B4' H54' 123.5(13) . . ?
B3' B4' H4' 120.4(12) . . ?
B3' B4' H54' 90.8(12) . . ?
H4' B4' H54' 110.2(18) . . ?
B6 B7' B1' 58.15(14) . . ?
B6 B7' B2' 106.15(19) . . ?
B6 B7' H7' 119.7(12) . . ?
B6 B7' B8' 117.72(17) . . ?
B6 B7' H67' 46.3(12) . . ?
B1' B7' B2' 60.43(13) . . ?
B1' B7' H7' 120.2(12) . . ?
B1' B7' B8' 110.45(17) . . ?
B1' B7' H67' 101.3(13) . . ?
B2' B7' H7' 124.4(12) . . ?
B2' B7' B8' 55.99(13) . . ?
B2' B7' H67' 120.8(12) . . ?
H7' B7' B8' 117.1(12) . . ?
H7' B7' H67' 113.5(17) . . ?
B8' B7' H67' 88.8(12) . . ?
B2' B8' B3' 56.84(13) . . ?
B2' B8' B7' 57.70(13) . . ?
B2' B8' H8' 139.1(12) . . ?
B2' B8' N81 112.04(17) . . ?
B3' B8' B7' 105.26(16) . . ?
B3' B8' H8' 101.9(13) . . ?
B3' B8' N81 117.27(16) . . ?
B7' B8' H8' 104.5(12) . . ?
B7' B8' N81 117.33(17) . . ?
H8' B8' N81 108.8(12) . . ?
B3' N31 C32 124.28(17) . . ?
B3' N31 C36 117.43(17) . . ?
C32 N31 C36 118.26(18) . . ?
N31 C32 H32 119.0 . . ?
N31 C32 C33 121.9(2) . . ?
H32 C32 C33 119.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(2) . . ?
H33 C33 C34 120.1 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(2) . . ?
H34 C34 C35 120.8 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(2) . . ?
H35 C35 C36 120.3 . . ?
N31 C36 C35 122.1(2) . . ?
N31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
B8' N81 C82 124.05(18) . . ?
B8' N81 C86 117.34(18) . . ?
C82 N81 C86 118.6(2) . . ?
N81 C82 H82 119.1 . . ?
N81 C82 C83 121.9(2) . . ?
H82 C82 C83 119.1 . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.3(2) . . ?
H83 C83 C84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.2(2) . . ?
H84 C84 C85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C84 C85 C86 119.2(2) . . ?
H85 C85 C86 120.4 . . ?
N81 C86 C85 121.9(2) . . ?
N81 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B1 B2 B5 133.7(2) . . . . ?
B3 B1 B2 B6 98.2(3) . . . . ?
B3 B1 B2 B7 39.5(2) . . . . ?
B4 B1 B2 B3 -29.4(3) . . . . ?
B4 B1 B2 B5 104.2(3) . . . . ?
B4 B1 B2 B6 68.8(3) . . . . ?
B4 B1 B2 B7 10.0(4) . . . . ?
B5 B1 B2 B3 -133.7(2) . . . . ?
B5 B1 B2 B6 -35.5(2) . . . . ?
B5 B1 B2 B7 -94.2(3) . . . . ?
B10 B1 B2 B3 -96.3(3) . . . . ?
B10 B1 B2 B5 37.3(2) . . . . ?
B10 B1 B2 B6 1.9(4) . . . . ?
B10 B1 B2 B7 -56.9(3) . . . . ?
B1 B2 B3 B4 29.1(3) . . . . ?
B1 B2 B3 B7 134.6(3) . . . . ?
B1 B2 B3 B8 94.6(3) . . . . ?
B5 B2 B3 B1 -39.7(2) . . . . ?
B5 B2 B3 B4 -10.6(4) . . . . ?
B5 B2 B3 B7 94.9(3) . . . . ?
B5 B2 B3 B8 54.9(4) . . . . ?
B6 B2 B3 B1 -101.2(3) . . . . ?
B6 B2 B3 B4 -72.1(4) . . . . ?
B6 B2 B3 B7 33.4(2) . . . . ?
B6 B2 B3 B8 -6.6(4) . . . . ?
B7 B2 B3 B1 -134.6(3) . . . . ?
B7 B2 B3 B4 -105.6(3) . . . . ?
B7 B2 B3 B8 -40.1(3) . . . . ?
B2 B1 B3 B4 -148.5(3) . . . . ?
B2 B1 B3 B7 -41.3(3) . . . . ?
B2 B1 B3 B8 -107.1(3) . . . . ?
B4 B1 B3 B2 148.5(3) . . . . ?
B4 B1 B3 B7 107.1(3) . . . . ?
B4 B1 B3 B8 41.4(3) . . . . ?
B5 B1 B3 B2 42.5(2) . . . . ?
B5 B1 B3 B4 -106.0(3) . . . . ?
B5 B1 B3 B7 1.1(3) . . . . ?
B5 B1 B3 B8 -64.7(3) . . . . ?
B10 B1 B3 B2 111.0(3) . . . . ?
B10 B1 B3 B4 -37.5(3) . . . . ?
B10 B1 B3 B7 69.7(3) . . . . ?
B10 B1 B3 B8 3.9(4) . . . . ?
B2 B1 B4 B3 28.7(3) . . . . ?
B2 B1 B4 B8 -12.3(4) . . . . ?
B2 B1 B4 B9 -77.1(4) . . . . ?
B2 B1 B4 B10 -109.8(3) . . . . ?
B3 B1 B4 B8 -41.0(3) . . . . ?
B3 B1 B4 B9 -105.8(3) . . . . ?
B3 B1 B4 B10 -138.5(3) . . . . ?
B5 B1 B4 B3 97.6(3) . . . . ?
B5 B1 B4 B8 56.6(4) . . . . ?
B5 B1 B4 B9 -8.2(4) . . . . ?
B5 B1 B4 B10 -40.9(3) . . . . ?
B10 B1 B4 B3 138.5(3) . . . . ?
B10 B1 B4 B8 97.5(3) . . . . ?
B10 B1 B4 B9 32.7(3) . . . . ?
B1 B3 B4 B8 132.5(3) . . . . ?
B1 B3 B4 B9 102.2(3) . . . . ?
B1 B3 B4 B10 36.7(3) . . . . ?
B2 B3 B4 B1 -29.4(3) . . . . ?
B2 B3 B4 B8 103.1(3) . . . . ?
B2 B3 B4 B9 72.8(4) . . . . ?
B2 B3 B4 B10 7.3(4) . . . . ?
B7 B3 B4 B1 -97.4(3) . . . . ?
B7 B3 B4 B8 35.1(3) . . . . ?
B7 B3 B4 B9 4.8(4) . . . . ?
B7 B3 B4 B10 -60.8(4) . . . . ?
B8 B3 B4 B1 -132.5(3) . . . . ?
B8 B3 B4 B9 -30.3(3) . . . . ?
B8 B3 B4 B10 -95.8(4) . . . . ?
B2 B1 B5 B6 33.7(2) . . . . ?
B2 B1 B5 B10 143.4(2) . . . . ?
B2 B1 B5 B1' 82.8(6) . . . . ?
B2 B1 B5 B4' -122.5(4) . . . . ?
B3 B1 B5 B2 -40.1(2) . . . . ?
B3 B1 B5 B6 -6.3(3) . . . . ?
B3 B1 B5 B10 103.4(3) . . . . ?
B3 B1 B5 B1' 42.7(7) . . . . ?
B3 B1 B5 B4' -162.6(3) . . . . ?
B4 B1 B5 B2 -104.5(3) . . . . ?
B4 B1 B5 B6 -70.8(3) . . . . ?
B4 B1 B5 B10 38.9(3) . . . . ?
B4 B1 B5 B1' -21.7(7) . . . . ?
B4 B1 B5 B4' 132.9(3) . . . . ?
B10 B1 B5 B2 -143.4(2) . . . . ?
B10 B1 B5 B6 -109.7(2) . . . . ?
B10 B1 B5 B1' -60.6(6) . . . . ?
B10 B1 B5 B4' 94.0(4) . . . . ?
B1 B2 B5 B6 -139.7(2) . . . . ?
B1 B2 B5 B10 -31.4(2) . . . . ?
B1 B2 B5 B1' -150.8(2) . . . . ?
B1 B2 B5 B4' 136.6(3) . . . . ?
B3 B2 B5 B1 41.2(2) . . . . ?
B3 B2 B5 B6 -98.5(3) . . . . ?
B3 B2 B5 B10 9.7(3) . . . . ?
B3 B2 B5 B1' -109.6(3) . . . . ?
B3 B2 B5 B4' 177.8(3) . . . . ?
B6 B2 B5 B1 139.7(2) . . . . ?
B6 B2 B5 B10 108.2(2) . . . . ?
B6 B2 B5 B1' -11.1(2) . . . . ?
B6 B2 B5 B4' -83.7(3) . . . . ?
B7 B2 B5 B1 101.9(3) . . . . ?
B7 B2 B5 B6 -37.7(2) . . . . ?
B7 B2 B5 B10 70.5(3) . . . . ?
B7 B2 B5 B1' -48.8(3) . . . . ?
B7 B2 B5 B4' -121.4(3) . . . . ?
B1 B2 B6 B5 35.1(2) . . . . ?
B1 B2 B6 B7 -98.7(3) . . . . ?
B1 B2 B6 B1' 47.1(3) . . . . ?
B1 B2 B6 B7' 126.3(3) . . . . ?
B3 B2 B6 B5 99.2(3) . . . . ?
B3 B2 B6 B7 -34.6(3) . . . . ?
B3 B2 B6 B1' 111.2(3) . . . . ?
B3 B2 B6 B7' -169.6(3) . . . . ?
B5 B2 B6 B7 -133.9(2) . . . . ?
B5 B2 B6 B1' 12.0(2) . . . . ?
B5 B2 B6 B7' 91.2(3) . . . . ?
B7 B2 B6 B5 133.9(2) . . . . ?
B7 B2 B6 B1' 145.8(3) . . . . ?
B7 B2 B6 B7' -134.9(3) . . . . ?
B1 B5 B6 B2 -34.7(2) . . . . ?
B1 B5 B6 B7 10.0(3) . . . . ?
B1 B5 B6 B1' 157.0(2) . . . . ?
B1 B5 B6 B7' -164.53(19) . . . . ?
B2 B5 B6 B7 44.7(2) . . . . ?
B2 B5 B6 B1' -168.3(2) . . . . ?
B2 B5 B6 B7' -129.9(2) . . . . ?
B10 B5 B6 B2 -94.6(2) . . . . ?
B10 B5 B6 B7 -49.9(3) . . . . ?
B10 B5 B6 B1' 97.1(2) . . . . ?
B10 B5 B6 B7' 135.56(19) . . . . ?
B2X B5 B6 B1X 32.7(5) . . . . ?
B2X B5 B6 B10X 87.6(5) . . . . ?
B2X B5 B6 B1' -175.0(5) . . . . ?
B2X B5 B6 B7' -136.6(5) . . . . ?
B7X B5 B6 B1X -16.4(7) . . . . ?
B7X B5 B6 B2X -49.1(6) . . . . ?
B7X B5 B6 B10X 38.5(6) . . . . ?
B7X B5 B6 B1' 135.9(6) . . . . ?
B7X B5 B6 B7' 174.4(5) . . . . ?
B1' B5 B6 B2 168.3(2) . . . . ?
B1' B5 B6 B7 -147.0(2) . . . . ?
B1' B5 B6 B1X -152.3(4) . . . . ?
B1' B5 B6 B2X 175.0(5) . . . . ?
B1' B5 B6 B10X -97.4(3) . . . . ?
B1' B5 B6 B7' 38.44(15) . . . . ?
B4' B5 B6 B2 130.9(2) . . . . ?
B4' B5 B6 B7 175.6(2) . . . . ?
B4' B5 B6 B1X 170.3(4) . . . . ?
B4' B5 B6 B2X 137.6(5) . . . . ?
B4' B5 B6 B10X -134.8(3) . . . . ?
B4' B5 B6 B1' -37.41(16) . . . . ?
B4' B5 B6 B7' 1.0(2) . . . . ?
B2 B6 B7 B3 35.2(3) . . . . ?
B2 B6 B7 B8 98.5(3) . . . . ?
B5 B6 B7 B2 -44.8(2) . . . . ?
B5 B6 B7 B3 -9.5(3) . . . . ?
B5 B6 B7 B8 53.8(3) . . . . ?
B1' B6 B7 B2 -112.0(5) . . . . ?
B1' B6 B7 B3 -76.7(6) . . . . ?
B1' B6 B7 B8 -13.4(7) . . . . ?
B7' B6 B7 B2 127.2(3) . . . . ?
B7' B6 B7 B3 162.5(3) . . . . ?
B7' B6 B7 B8 -134.2(3) . . . . ?
B1 B3 B7 B2 40.4(2) . . . . ?
B1 B3 B7 B6 5.0(3) . . . . ?
B1 B3 B7 B8 -97.4(3) . . . . ?
B2 B3 B7 B6 -35.4(2) . . . . ?
B2 B3 B7 B8 -137.9(3) . . . . ?
B4 B3 B7 B2 103.9(3) . . . . ?
B4 B3 B7 B6 68.4(3) . . . . ?
B4 B3 B7 B8 -34.0(3) . . . . ?
B8 B3 B7 B2 137.9(3) . . . . ?
B8 B3 B7 B6 102.4(3) . . . . ?
B1 B2 B7 B3 -40.6(2) . . . . ?
B1 B2 B7 B6 99.5(3) . . . . ?
B1 B2 B7 B8 -3.4(4) . . . . ?
B3 B2 B7 B6 140.1(3) . . . . ?
B3 B2 B7 B8 37.2(3) . . . . ?
B5 B2 B7 B3 -100.9(3) . . . . ?
B5 B2 B7 B6 39.3(2) . . . . ?
B5 B2 B7 B8 -63.6(3) . . . . ?
B6 B2 B7 B3 -140.1(3) . . . . ?
B6 B2 B7 B8 -102.9(3) . . . . ?
B1 B3 B8 B4 -40.8(3) . . . . ?
B1 B3 B8 B7 102.9(3) . . . . ?
B1 B3 B8 B9 -13.1(4) . . . . ?
B2 B3 B8 B4 -104.1(3) . . . . ?
B2 B3 B8 B7 39.6(3) . . . . ?
B2 B3 B8 B9 -76.3(4) . . . . ?
B4 B3 B8 B7 143.7(3) . . . . ?
B4 B3 B8 B9 27.8(3) . . . . ?
B7 B3 B8 B4 -143.7(3) . . . . ?
B7 B3 B8 B9 -116.0(4) . . . . ?
B1 B4 B8 B3 41.4(3) . . . . ?
B1 B4 B8 B7 9.7(4) . . . . ?
B1 B4 B8 B9 -106.9(3) . . . . ?
B3 B4 B8 B7 -31.7(3) . . . . ?
B3 B4 B8 B9 -148.4(3) . . . . ?
B9 B4 B8 B3 148.4(3) . . . . ?
B9 B4 B8 B7 116.6(4) . . . . ?
B10 B4 B8 B3 102.6(3) . . . . ?
B10 B4 B8 B7 70.9(4) . . . . ?
B10 B4 B8 B9 -45.7(3) . . . . ?
B2 B7 B8 B3 -36.9(3) . . . . ?
B2 B7 B8 B4 -4.0(4) . . . . ?
B2 B7 B8 B9 57.7(5) . . . . ?
B3 B7 B8 B4 32.9(3) . . . . ?
B3 B7 B8 B9 94.6(4) . . . . ?
B6 B7 B8 B3 -99.7(3) . . . . ?
B6 B7 B8 B4 -66.8(4) . . . . ?
B6 B7 B8 B9 -5.1(5) . . . . ?
B1 B4 B9 B8 95.4(3) . . . . ?
B1 B4 B9 B10 -32.0(3) . . . . ?
B3 B4 B9 B8 29.6(3) . . . . ?
B3 B4 B9 B10 -97.8(3) . . . . ?
B8 B4 B9 B10 -127.4(3) . . . . ?
B10 B4 B9 B8 127.4(3) . . . . ?
B3 B8 B9 B4 -29.1(3) . . . . ?
B3 B8 B9 B10 17.0(4) . . . . ?
B4 B8 B9 B10 46.1(3) . . . . ?
B7 B8 B9 B4 -92.4(4) . . . . ?
B7 B8 B9 B10 -46.3(5) . . . . ?
B2 B1 B10 B4 101.1(3) . . . . ?
B2 B1 B10 B5 -36.8(2) . . . . ?
B2 B1 B10 B9 70.2(3) . . . . ?
B3 B1 B10 B4 37.6(3) . . . . ?
B3 B1 B10 B5 -100.3(3) . . . . ?
B3 B1 B10 B9 6.7(3) . . . . ?
B4 B1 B10 B5 -137.9(3) . . . . ?
B4 B1 B10 B9 -30.9(3) . . . . ?
B5 B1 B10 B4 137.9(3) . . . . ?
B5 B1 B10 B9 107.0(3) . . . . ?
B4 B9 B10 B1 32.0(3) . . . . ?
B4 B9 B10 B5 95.0(3) . . . . ?
B8 B9 B10 B1 -14.3(4) . . . . ?
B8 B9 B10 B4 -46.3(3) . . . . ?
B8 B9 B10 B5 48.7(4) . . . . ?
B1 B4 B10 B5 36.5(2) . . . . ?
B1 B4 B10 B9 145.0(3) . . . . ?
B3 B4 B10 B1 -37.1(3) . . . . ?
B3 B4 B10 B5 -0.6(4) . . . . ?
B3 B4 B10 B9 107.9(3) . . . . ?
B8 B4 B10 B1 -99.0(3) . . . . ?
B8 B4 B10 B5 -62.4(3) . . . . ?
B8 B4 B10 B9 46.0(3) . . . . ?
B9 B4 B10 B1 -145.0(3) . . . . ?
B9 B4 B10 B5 -108.4(3) . . . . ?
B1 B5 B10 B4 -37.6(3) . . . . ?
B1 B5 B10 B9 -98.8(3) . . . . ?
B2 B5 B10 B1 32.0(2) . . . . ?
B2 B5 B10 B4 -5.6(3) . . . . ?
B2 B5 B10 B9 -66.8(3) . . . . ?
B6 B5 B10 B1 91.8(2) . . . . ?
B6 B5 B10 B4 54.2(3) . . . . ?
B6 B5 B10 B9 -7.0(3) . . . . ?
B1' B5 B10 B1 155.9(3) . . . . ?
B1' B5 B10 B4 118.3(3) . . . . ?
B1' B5 B10 B9 57.1(3) . . . . ?
B4' B5 B10 B1 -138.3(3) . . . . ?
B4' B5 B10 B4 -175.9(2) . . . . ?
B4' B5 B10 B9 122.9(3) . . . . ?
B5 B6 B1X B2X -30.2(5) . . . . ?
B5 B6 B1X B3X 9.4(7) . . . . ?
B5 B6 B1X B4X 74.7(8) . . . . ?
B5 B6 B1X B10X 110.1(5) . . . . ?
B2X B6 B1X B3X 39.6(6) . . . . ?
B2X B6 B1X B4X 105.0(10) . . . . ?
B2X B6 B1X B10X 140.3(7) . . . . ?
B10X B6 B1X B2X -140.3(7) . . . . ?
B10X B6 B1X B3X -100.7(8) . . . . ?
B10X B6 B1X B4X -35.3(7) . . . . ?
B1' B6 B1X B2X -72.1(8) . . . . ?
B1' B6 B1X B3X -32.5(11) . . . . ?
B1' B6 B1X B4X 32.8(12) . . . . ?
B1' B6 B1X B10X 68.2(8) . . . . ?
B7' B6 B1X B2X 124.8(9) . . . . ?
B7' B6 B1X B3X 164.4(6) . . . . ?
B7' B6 B1X B4X -130.2(9) . . . . ?
B7' B6 B1X B10X -94.9(10) . . . . ?
B6 B5 B2X B1X -35.8(6) . . . . ?
B6 B5 B2X B3X -100.9(6) . . . . ?
B6 B5 B2X B7X -135.7(5) . . . . ?
B7X B5 B2X B6 135.7(5) . . . . ?
B7X B5 B2X B1X 99.9(7) . . . . ?
B7X B5 B2X B3X 34.8(6) . . . . ?
B1' B5 B2X B6 -5.8(5) . . . . ?
B1' B5 B2X B1X -41.5(9) . . . . ?
B1' B5 B2X B3X -106.7(7) . . . . ?
B1' B5 B2X B7X -141.5(5) . . . . ?
B4' B5 B2X B6 -97.9(6) . . . . ?
B4' B5 B2X B1X -133.7(6) . . . . ?
B4' B5 B2X B3X 161.2(5) . . . . ?
B4' B5 B2X B7X 126.4(7) . . . . ?
B6 B1X B2X B5 36.0(5) . . . . ?
B6 B1X B2X B3X 136.4(7) . . . . ?
B6 B1X B2X B7X 97.5(7) . . . . ?
B3X B1X B2X B5 -100.4(8) . . . . ?
B3X B1X B2X B6 -136.4(7) . . . . ?
B3X B1X B2X B7X -38.8(7) . . . . ?
B4X B1X B2X B5 -72.7(10) . . . . ?
B4X B1X B2X B6 -108.7(9) . . . . ?
B4X B1X B2X B3X 27.7(8) . . . . ?
B4X B1X B2X B7X -11.2(11) . . . . ?
B10X B1X B2X B5 -5.4(11) . . . . ?
B10X B1X B2X B6 -41.3(7) . . . . ?
B10X B1X B2X B3X 95.0(9) . . . . ?
B10X B1X B2X B7X 56.2(10) . . . . ?
B5 B2X B3X B1X 99.5(8) . . . . ?
B5 B2X B3X B4X 71.7(10) . . . . ?
B5 B2X B3X B7X -35.2(7) . . . . ?
B5 B2X B3X B8X 5.2(10) . . . . ?
B6 B2X B3X B1X 38.0(6) . . . . ?
B6 B2X B3X B4X 10.1(11) . . . . ?
B6 B2X B3X B7X -96.8(7) . . . . ?
B6 B2X B3X B8X -56.4(9) . . . . ?
B1X B2X B3X B4X -27.9(8) . . . . ?
B1X B2X B3X B7X -134.8(7) . . . . ?
B1X B2X B3X B8X -94.4(8) . . . . ?
B7X B2X B3X B1X 134.8(7) . . . . ?
B7X B2X B3X B4X 106.9(9) . . . . ?
B7X B2X B3X B8X 40.4(7) . . . . ?
B6 B1X B3X B2X -43.4(7) . . . . ?
B6 B1X B3X B4X 106.7(9) . . . . ?
B6 B1X B3X B7X -1.5(9) . . . . ?
B6 B1X B3X B8X 64.4(8) . . . . ?
B2X B1X B3X B4X 150.1(9) . . . . ?
B2X B1X B3X B7X 41.9(7) . . . . ?
B2X B1X B3X B8X 107.8(8) . . . . ?
B4X B1X B3X B2X -150.1(9) . . . . ?
B4X B1X B3X B7X -108.2(9) . . . . ?
B4X B1X B3X B8X -42.3(8) . . . . ?
B10X B1X B3X B2X -113.1(8) . . . . ?
B10X B1X B3X B4X 37.0(8) . . . . ?
B10X B1X B3X B7X -71.2(9) . . . . ?
B10X B1X B3X B8X -5.3(9) . . . . ?
B1X B3X B4X B8X -131.9(9) . . . . ?
B1X B3X B4X B9X -101.4(11) . . . . ?
B1X B3X B4X B10X -35.8(8) . . . . ?
B2X B3X B4X B1X 27.5(8) . . . . ?
B2X B3X B4X B8X -104.5(9) . . . . ?
B2X B3X B4X B9X -73.9(12) . . . . ?
B2X B3X B4X B10X -8.3(12) . . . . ?
B7X B3X B4X B1X 97.4(8) . . . . ?
B7X B3X B4X B8X -34.6(8) . . . . ?
B7X B3X B4X B9X -4.0(13) . . . . ?
B7X B3X B4X B10X 61.6(11) . . . . ?
B8X B3X B4X B1X 131.9(9) . . . . ?
B8X B3X B4X B9X 30.6(8) . . . . ?
B8X B3X B4X B10X 96.2(10) . . . . ?
B6 B1X B4X B3X -101.9(8) . . . . ?
B6 B1X B4X B8X -60.5(10) . . . . ?
B6 B1X B4X B9X 4.1(12) . . . . ?
B6 B1X B4X B10X 37.1(7) . . . . ?
B2X B1X B4X B3X -27.5(8) . . . . ?
B2X B1X B4X B8X 13.9(11) . . . . ?
B2X B1X B4X B9X 78.5(11) . . . . ?
B2X B1X B4X B10X 111.5(9) . . . . ?
B3X B1X B4X B8X 41.4(7) . . . . ?
B3X B1X B4X B9X 106.0(10) . . . . ?
B3X B1X B4X B10X 139.0(9) . . . . ?
B10X B1X B4X B3X -139.0(9) . . . . ?
B10X B1X B4X B8X -97.5(10) . . . . ?
B10X B1X B4X B9X -33.0(8) . . . . ?
B6 B5 B7X B2X 50.8(6) . . . . ?
B6 B5 B7X B3X 16.5(8) . . . . ?
B6 B5 B7X B8X -45.5(9) . . . . ?
B2X B5 B7X B3X -34.4(6) . . . . ?
B2X B5 B7X B8X -96.3(8) . . . . ?
B1' B5 B7X B2X 130.2(8) . . . . ?
B1' B5 B7X B3X 95.8(9) . . . . ?
B1' B5 B7X B8X 33.9(12) . . . . ?
B4' B5 B7X B2X -137.4(6) . . . . ?
B4' B5 B7X B3X -171.8(4) . . . . ?
B4' B5 B7X B8X 126.2(6) . . . . ?
B1X B3X B7X B5 -7.7(9) . . . . ?
B1X B3X B7X B2X -39.6(7) . . . . ?
B1X B3X B7X B8X 98.2(8) . . . . ?
B2X B3X B7X B5 31.9(6) . . . . ?
B2X B3X B7X B8X 137.9(7) . . . . ?
B4X B3X B7X B5 -72.2(9) . . . . ?
B4X B3X B7X B2X -104.1(9) . . . . ?
B4X B3X B7X B8X 33.8(8) . . . . ?
B8X B3X B7X B5 -106.0(7) . . . . ?
B8X B3X B7X B2X -137.9(7) . . . . ?
B5 B2X B7X B3X 139.7(7) . . . . ?
B5 B2X B7X B8X 102.5(8) . . . . ?
B6 B2X B7X B5 -38.1(4) . . . . ?
B6 B2X B7X B3X 101.6(7) . . . . ?
B6 B2X B7X B8X 64.4(8) . . . . ?
B1X B2X B7X B5 -98.8(7) . . . . ?
B1X B2X B7X B3X 41.0(7) . . . . ?
B1X B2X B7X B8X 3.7(10) . . . . ?
B3X B2X B7X B5 -139.7(7) . . . . ?
B3X B2X B7X B8X -37.2(7) . . . . ?
B1X B3X B8X B4X 41.9(8) . . . . ?
B1X B3X B8X B7X -102.6(7) . . . . ?
B1X B3X B8X B9X 13.8(9) . . . . ?
B2X B3X B8X B4X 103.9(9) . . . . ?
B2X B3X B8X B7X -40.6(7) . . . . ?
B2X B3X B8X B9X 75.8(9) . . . . ?
B4X B3X B8X B7X -144.5(9) . . . . ?
B4X B3X B8X B9X -28.0(8) . . . . ?
B7X B3X B8X B4X 144.5(9) . . . . ?
B7X B3X B8X B9X 116.5(8) . . . . ?
B1X B4X B8X B3X -42.0(7) . . . . ?
B1X B4X B8X B7X -10.9(11) . . . . ?
B1X B4X B8X B9X 105.9(9) . . . . ?
B3X B4X B8X B7X 31.0(7) . . . . ?
B3X B4X B8X B9X 147.9(8) . . . . ?
B9X B4X B8X B3X -147.9(8) . . . . ?
B9X B4X B8X B7X -116.9(9) . . . . ?
B10X B4X B8X B3X -102.2(9) . . . . ?
B10X B4X B8X B7X -71.1(10) . . . . ?
B10X B4X B8X B9X 45.7(7) . . . . ?
B5 B7X B8X B3X 92.7(8) . . . . ?
B5 B7X B8X B4X 60.7(11) . . . . ?
B5 B7X B8X B9X -0.8(13) . . . . ?
B2X B7X B8X B3X 36.7(7) . . . . ?
B2X B7X B8X B4X 4.7(11) . . . . ?
B2X B7X B8X B9X -56.8(12) . . . . ?
B3X B7X B8X B4X -32.0(8) . . . . ?
B3X B7X B8X B9X -93.5(10) . . . . ?
B1X B4X B9X B8X -95.7(10) . . . . ?
B1X B4X B9X B10X 31.9(8) . . . . ?
B3X B4X B9X B8X -29.9(8) . . . . ?
B3X B4X B9X B10X 97.6(10) . . . . ?
B8X B4X B9X B10X 127.6(8) . . . . ?
B10X B4X B9X B8X -127.6(8) . . . . ?
B3X B8X B9X B4X 29.1(8) . . . . ?
B3X B8X B9X B10X -16.8(9) . . . . ?
B4X B8X B9X B10X -46.0(8) . . . . ?
B7X B8X B9X B4X 92.0(11) . . . . ?
B7X B8X B9X B10X 46.0(12) . . . . ?
B6 B1X B10X B4X -142.8(8) . . . . ?
B6 B1X B10X B9X -111.5(7) . . . . ?
B2X B1X B10X B6 42.3(7) . . . . ?
B2X B1X B10X B4X -100.6(10) . . . . ?
B2X B1X B10X B9X -69.2(10) . . . . ?
B3X B1X B10X B6 106.3(7) . . . . ?
B3X B1X B10X B4X -36.6(8) . . . . ?
B3X B1X B10X B9X -5.2(10) . . . . ?
B4X B1X B10X B6 142.8(8) . . . . ?
B4X B1X B10X B9X 31.4(8) . . . . ?
B4X B9X B10X B6 -98.4(8) . . . . ?
B4X B9X B10X B1X -32.9(8) . . . . ?
B8X B9X B10X B6 -52.1(8) . . . . ?
B8X B9X B10X B1X 13.4(9) . . . . ?
B8X B9X B10X B4X 46.3(7) . . . . ?
B1X B4X B10X B6 -34.0(7) . . . . ?
B1X B4X B10X B9X -144.5(9) . . . . ?
B3X B4X B10X B6 2.8(11) . . . . ?
B3X B4X B10X B1X 36.8(8) . . . . ?
B3X B4X B10X B9X -107.7(10) . . . . ?
B8X B4X B10X B6 64.6(10) . . . . ?
B8X B4X B10X B1X 98.6(9) . . . . ?
B8X B4X B10X B9X -45.8(7) . . . . ?
B9X B4X B10X B6 110.5(7) . . . . ?
B9X B4X B10X B1X 144.5(9) . . . . ?
B1 B5 B1' B6 -58.0(6) . . . . ?
B1 B5 B1' B2' -158.0(5) . . . . ?
B1 B5 B1' B4' 163.3(6) . . . . ?
B1 B5 B1' B7' -96.7(6) . . . . ?
B2 B5 B1' B6 10.70(19) . . . . ?
B2 B5 B1' B2' -89.3(2) . . . . ?
B2 B5 B1' B4' -128.0(2) . . . . ?
B2 B5 B1' B7' -28.0(2) . . . . ?
B6 B5 B1' B2' -100.04(18) . . . . ?
B6 B5 B1' B4' -138.75(18) . . . . ?
B6 B5 B1' B7' -38.72(16) . . . . ?
B10 B5 B1' B6 -108.1(2) . . . . ?
B10 B5 B1' B2' 151.86(19) . . . . ?
B10 B5 B1' B4' 113.2(2) . . . . ?
B10 B5 B1' B7' -146.82(19) . . . . ?
B2X B5 B1' B6 6.3(6) . . . . ?
B2X B5 B1' B2' -93.7(6) . . . . ?
B2X B5 B1' B4' -132.4(6) . . . . ?
B2X B5 B1' B7' -32.4(6) . . . . ?
B7X B5 B1' B6 -102.7(8) . . . . ?
B7X B5 B1' B2' 157.3(8) . . . . ?
B7X B5 B1' B4' 118.6(8) . . . . ?
B7X B5 B1' B7' -141.4(8) . . . . ?
B4' B5 B1' B6 138.75(18) . . . . ?
B4' B5 B1' B2' 38.71(16) . . . . ?
B4' B5 B1' B7' 100.03(18) . . . . ?
B2 B6 B1' B5 -12.6(2) . . . . ?
B2 B6 B1' B2' 87.5(3) . . . . ?
B2 B6 B1' B4' 25.7(3) . . . . ?
B2 B6 B1' B7' 124.8(3) . . . . ?
B5 B6 B1' B2' 100.05(18) . . . . ?
B5 B6 B1' B4' 38.34(17) . . . . ?
B5 B6 B1' B7' 137.39(17) . . . . ?
B7 B6 B1' B5 82.3(5) . . . . ?
B7 B6 B1' B2' -177.6(5) . . . . ?
B7 B6 B1' B4' 120.6(5) . . . . ?
B7 B6 B1' B7' -140.3(5) . . . . ?
B1X B6 B1' B5 50.7(7) . . . . ?
B1X B6 B1' B2' 150.7(7) . . . . ?
B1X B6 B1' B4' 89.0(7) . . . . ?
B1X B6 B1' B7' -171.9(7) . . . . ?
B2X B6 B1' B5 -4.0(4) . . . . ?
B2X B6 B1' B2' 96.1(4) . . . . ?
B2X B6 B1' B4' 34.3(4) . . . . ?
B2X B6 B1' B7' 133.4(4) . . . . ?
B10X B6 B1' B5 103.2(3) . . . . ?
B10X B6 B1' B2' -156.7(3) . . . . ?
B10X B6 B1' B4' 141.6(3) . . . . ?
B10X B6 B1' B7' -119.4(4) . . . . ?
B7' B6 B1' B5 -137.39(17) . . . . ?
B7' B6 B1' B2' -37.34(16) . . . . ?
B7' B6 B1' B4' -99.06(18) . . . . ?
B5 B1' B2' B3' -7.9(3) . . . . ?
B5 B1' B2' B4' -40.36(18) . . . . ?
B5 B1' B2' B7' 102.45(19) . . . . ?
B5 B1' B2' B8' 70.6(2) . . . . ?
B6 B1' B2' B3' -71.7(2) . . . . ?
B6 B1' B2' B4' -104.21(19) . . . . ?
B6 B1' B2' B7' 38.60(17) . . . . ?
B6 B1' B2' B8' 6.7(3) . . . . ?
B4' B1' B2' B3' 32.48(19) . . . . ?
B4' B1' B2' B7' 142.81(18) . . . . ?
B4' B1' B2' B8' 110.9(2) . . . . ?
B7' B1' B2' B3' -110.3(2) . . . . ?
B7' B1' B2' B4' -142.81(18) . . . . ?
B7' B1' B2' B8' -31.88(19) . . . . ?
B1' B2' B3' B4' -31.21(18) . . . . ?
B1' B2' B3' B8' 112.9(2) . . . . ?
B1' B2' B3' N31 -140.38(19) . . . . ?
B4' B2' B3' B8' 144.06(17) . . . . ?
B4' B2' B3' N31 -109.2(2) . . . . ?
B7' B2' B3' B4' -103.1(2) . . . . ?
B7' B2' B3' B8' 40.93(18) . . . . ?
B7' B2' B3' N31 147.70(19) . . . . ?
B8' B2' B3' B4' -144.06(17) . . . . ?
B8' B2' B3' N31 106.8(2) . . . . ?
B1' B2' B4' B5 37.83(15) . . . . ?
B1' B2' B4' B3' 149.02(17) . . . . ?
B3' B2' B4' B5 -111.19(18) . . . . ?
B3' B2' B4' B1' -149.02(17) . . . . ?
B7' B2' B4' B5 2.7(2) . . . . ?
B7' B2' B4' B1' -35.12(16) . . . . ?
B7' B2' B4' B3' 113.89(19) . . . . ?
B8' B2' B4' B5 -72.4(2) . . . . ?
B8' B2' B4' B1' -110.2(2) . . . . ?
B8' B2' B4' B3' 38.83(18) . . . . ?
B5 B1' B4' B2' 135.22(19) . . . . ?
B5 B1' B4' B3' 108.1(2) . . . . ?
B6 B1' B4' B5 -37.96(18) . . . . ?
B6 B1' B4' B2' 97.26(19) . . . . ?
B6 B1' B4' B3' 70.1(2) . . . . ?
B2' B1' B4' B5 -135.22(19) . . . . ?
B2' B1' B4' B3' -27.13(15) . . . . ?
B7' B1' B4' B5 -102.66(19) . . . . ?
B7' B1' B4' B2' 32.56(16) . . . . ?
B7' B1' B4' B3' 5.4(2) . . . . ?
B1 B5 B4' B1' -167.4(4) . . . . ?
B1 B5 B4' B2' 153.5(4) . . . . ?
B1 B5 B4' B3' 94.2(4) . . . . ?
B2 B5 B4' B1' 97.6(3) . . . . ?
B2 B5 B4' B2' 58.5(3) . . . . ?
B2 B5 B4' B3' -0.8(4) . . . . ?
B6 B5 B4' B1' 36.94(16) . . . . ?
B6 B5 B4' B2' -2.2(2) . . . . ?
B6 B5 B4' B3' -61.5(2) . . . . ?
B10 B5 B4' B1' -95.4(2) . . . . ?
B10 B5 B4' B2' -134.5(2) . . . . ?
B10 B5 B4' B3' 166.2(2) . . . . ?
B2X B5 B4' B1' 120.9(8) . . . . ?
B2X B5 B4' B2' 81.8(8) . . . . ?
B2X B5 B4' B3' 22.5(8) . . . . ?
B7X B5 B4' B1' -135.6(6) . . . . ?
B7X B5 B4' B2' -174.8(6) . . . . ?
B7X B5 B4' B3' 126.0(6) . . . . ?
B1' B5 B4' B2' -39.17(16) . . . . ?
B1' B5 B4' B3' -98.4(2) . . . . ?
B2' B3' B4' B5 91.0(2) . . . . ?
B2' B3' B4' B1' 28.41(16) . . . . ?
B8' B3' B4' B5 60.3(2) . . . . ?
B8' B3' B4' B1' -2.3(2) . . . . ?
B8' B3' B4' B2' -30.71(15) . . . . ?
N31 B3' B4' B5 -165.88(18) . . . . ?
N31 B3' B4' B1' 131.56(19) . . . . ?
N31 B3' B4' B2' 103.2(2) . . . . ?
B1' B2' B7' B6 -37.26(15) . . . . ?
B1' B2' B7' B8' -150.14(18) . . . . ?
B3' B2' B7' B6 71.8(2) . . . . ?
B3' B2' B7' B1' 109.1(2) . . . . ?
B3' B2' B7' B8' -41.04(18) . . . . ?
B4' B2' B7' B6 -2.1(2) . . . . ?
B4' B2' B7' B1' 35.14(16) . . . . ?
B4' B2' B7' B8' -115.00(19) . . . . ?
B8' B2' B7' B6 112.88(18) . . . . ?
B8' B2' B7' B1' 150.14(18) . . . . ?
B2 B6 B7' B1' -109.4(3) . . . . ?
B2 B6 B7' B2' -71.0(3) . . . . ?
B2 B6 B7' B8' -11.4(4) . . . . ?
B5 B6 B7' B1' -37.73(16) . . . . ?
B5 B6 B7' B2' 0.6(2) . . . . ?
B5 B6 B7' B8' 60.2(2) . . . . ?
B7 B6 B7' B1' 150.0(4) . . . . ?
B7 B6 B7' B2' -171.7(3) . . . . ?
B7 B6 B7' B8' -112.0(3) . . . . ?
B1X B6 B7' B1' 168.5(9) . . . . ?
B1X B6 B7' B2' -153.2(9) . . . . ?
B1X B6 B7' B8' -93.5(9) . . . . ?
B2X B6 B7' B1' -86.8(6) . . . . ?
B2X B6 B7' B2' -48.5(6) . . . . ?
B2X B6 B7' B8' 11.1(6) . . . . ?
B10X B6 B7' B1' 90.6(4) . . . . ?
B10X B6 B7' B2' 128.9(4) . . . . ?
B10X B6 B7' B8' -171.4(4) . . . . ?
B1' B6 B7' B2' 38.31(15) . . . . ?
B1' B6 B7' B8' 97.9(2) . . . . ?
B5 B1' B7' B6 38.74(16) . . . . ?
B5 B1' B7' B2' -98.06(18) . . . . ?
B5 B1' B7' B8' -71.9(2) . . . . ?
B6 B1' B7' B2' -136.79(17) . . . . ?
B6 B1' B7' B8' -110.66(19) . . . . ?
B2' B1' B7' B6 136.79(17) . . . . ?
B2' B1' B7' B8' 26.13(15) . . . . ?
B4' B1' B7' B6 104.17(18) . . . . ?
B4' B1' B7' B2' -32.62(16) . . . . ?
B4' B1' B7' B8' -6.5(2) . . . . ?
B1' B2' B8' B3' -111.3(2) . . . . ?
B1' B2' B8' B7' 30.43(18) . . . . ?
B1' B2' B8' N81 139.70(19) . . . . ?
B3' B2' B8' B7' 141.70(17) . . . . ?
B3' B2' B8' N81 -109.02(19) . . . . ?
B4' B2' B8' B3' -38.47(18) . . . . ?
B4' B2' B8' B7' 103.2(2) . . . . ?
B4' B2' B8' N81 -147.49(19) . . . . ?
B7' B2' B8' B3' -141.70(17) . . . . ?
B7' B2' B8' N81 109.27(19) . . . . ?
B2' B3' B8' B7' -32.89(15) . . . . ?
B2' B3' B8' N81 99.64(19) . . . . ?
B4' B3' B8' B2' 31.31(15) . . . . ?
B4' B3' B8' B7' -1.6(2) . . . . ?
B4' B3' B8' N81 130.95(17) . . . . ?
N31 B3' B8' B2' -103.42(19) . . . . ?
N31 B3' B8' B7' -136.31(17) . . . . ?
N31 B3' B8' N81 -3.8(3) . . . . ?
B6 B7' B8' B2' -91.4(2) . . . . ?
B6 B7' B8' B3' -58.9(2) . . . . ?
B6 B7' B8' N81 168.63(18) . . . . ?
B1' B7' B8' B2' -27.52(16) . . . . ?
B1' B7' B8' B3' 5.0(2) . . . . ?
B1' B7' B8' N81 -127.49(19) . . . . ?
B2' B7' B8' B3' 32.53(15) . . . . ?
B2' B7' B8' N81 -100.0(2) . . . . ?
B2' B3' N31 C32 22.4(3) . . . . ?
B2' B3' N31 C36 -155.96(19) . . . . ?
B4' B3' N31 C32 -43.3(3) . . . . ?
B4' B3' N31 C36 138.30(19) . . . . ?
B8' B3' N31 C32 85.9(3) . . . . ?
B8' B3' N31 C36 -92.5(2) . . . . ?
B3' N31 C32 C33 -176.7(3) . . . . ?
C36 N31 C32 C33 1.7(4) . . . . ?
N31 C32 C33 C34 -1.2(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C36 1.8(4) . . . . ?
B3' N31 C36 C35 178.1(2) . . . . ?
C32 N31 C36 C35 -0.4(3) . . . . ?
C34 C35 C36 N31 -1.4(4) . . . . ?
B2' B8' N81 C82 -41.1(3) . . . . ?
B2' B8' N81 C86 137.60(19) . . . . ?
B3' B8' N81 C82 -104.0(2) . . . . ?
B3' B8' N81 C86 74.7(2) . . . . ?
B7' B8' N81 C82 22.8(3) . . . . ?
B7' B8' N81 C86 -158.48(18) . . . . ?
B8' N81 C82 C83 179.2(2) . . . . ?
C86 N81 C82 C83 0.5(4) . . . . ?
N81 C82 C83 C84 -0.6(4) . . . . ?
C82 C83 C84 C85 -0.6(4) . . . . ?
C83 C84 C85 C86 1.8(4) . . . . ?
B8' N81 C86 C85 -178.0(2) . . . . ?
C82 N81 C86 C85 0.7(3) . . . . ?
C84 C85 C86 N81 -1.9(4) . . . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038

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

data_tj7_B18H20py2_2
_database_code_depnum_ccdc_archive 'CCDC 1441507'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H30 B18 N2'
_chemical_formula_sum            'C10 H30 B18 N2'
_chemical_formula_weight         372.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5876(8)
_cell_length_b                   10.6882(8)
_cell_length_c                   11.4414(10)
_cell_angle_alpha                73.923(5)
_cell_angle_beta                 77.187(5)
_cell_angle_gamma                88.805(4)
_cell_volume                     1097.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    80
_cell_measurement_theta_min      35.0
_cell_measurement_theta_max      40.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
;
Stoe XRED
    Psi Scan Reflections used    Mu * R = 0.01

    H   K   L   2Theta   Chi   Imin/Imax
    2   0   1    18.9   -82.6    0.907
   -2   0  -1    18.9    82.6    0.875
    4   0   1    37.5   -83.8    0.894
   -4   0  -1    37.5    83.8    0.873
    5   0   2    47.8   -86.7    0.899
   -5   0  -2    47.8    86.7    0.876
    6   0   2    57.9   -87.0    0.934
   -6   0  -2    57.9    87.0    0.903
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       
;
 Scan width (omega) = 1.23 - 1.50, scan ratio 2theta:omega = 1.00
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3672
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.127
_diffrn_reflns_theta_max         64.576
_diffrn_reflns_theta_full        64.576
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3604
_reflns_number_gt                3296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Stoe DIF4'
_computing_cell_refinement       'Stoe DIF4'
_computing_data_reduction        'Stoe XRED'
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     
'w=1/[σ²(Fo²)+(0.0555P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3604
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.44042(16) 0.55932(14) 0.18024(15) 0.0318(3) Uani 1 1 d . . . . .
H1 H 0.4095(17) 0.4572(16) 0.1848(15) 0.046(4) Uiso 1 1 d . . . . .
B2 B 0.41917(16) 0.60397(15) 0.32252(15) 0.0314(3) Uani 1 1 d . . . . .
H2 H 0.3911(15) 0.5260(14) 0.4119(13) 0.031(4) Uiso 1 1 d . . . . .
B3 B 0.58986(17) 0.60572(15) 0.22962(16) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.6682(17) 0.5410(15) 0.2723(14) 0.043(4) Uiso 1 1 d . . . . .
B4 B 0.60189(18) 0.63375(16) 0.06790(16) 0.0384(4) Uani 1 1 d . . . . .
H4 H 0.6759(19) 0.5712(17) 0.0150(16) 0.056(5) Uiso 1 1 d . . . . .
B5 B 0.29818(16) 0.66201(14) 0.21479(14) 0.0300(3) Uani 1 1 d . . . . .
B6 B 0.35314(16) 0.76229(15) 0.30878(15) 0.0315(3) Uani 1 1 d . . . . .
B7 B 0.54668(16) 0.73500(15) 0.29531(16) 0.0339(4) Uani 1 1 d . . . . .
H7 H 0.5999(17) 0.7478(15) 0.3692(14) 0.042(4) Uiso 1 1 d . . . . .
B8 B 0.66143(18) 0.75728(16) 0.12998(17) 0.0391(4) Uani 1 1 d . . . . .
H8 H 0.7745(19) 0.7892(16) 0.1084(15) 0.051(5) Uiso 1 1 d . . . . .
B9 B 0.57792(19) 0.79250(17) -0.00255(17) 0.0410(4) Uani 1 1 d . . . . .
H9 H 0.6278(18) 0.8507(16) -0.1020(16) 0.049(4) Uiso 1 1 d . . . . .
B10 B 0.42687(19) 0.67857(16) 0.04649(16) 0.0381(4) Uani 1 1 d . . . . .
H10 H 0.3712(17) 0.6632(15) -0.0273(15) 0.045(4) Uiso 1 1 d . . . . .
H67 H 0.4781(17) 0.8332(16) 0.2566(15) 0.048(4) Uiso 1 1 d . . . . .
H89 H 0.5889(18) 0.8505(16) 0.0861(15) 0.050(5) Uiso 1 1 d . . . . .
H910 H 0.4458(18) 0.8085(16) 0.0262(15) 0.050(5) Uiso 1 1 d . . . . .
B1' B 0.26635(17) 0.83438(15) 0.18521(15) 0.0335(4) Uani 1 1 d . . . . .
H1' H 0.3162(17) 0.9104(16) 0.0996(15) 0.046(4) Uiso 1 1 d . . . . .
B2' B 0.22210(17) 0.87597(14) 0.32638(15) 0.0332(4) Uani 1 1 d . . . . .
H2' H 0.2577(16) 0.9740(14) 0.3292(13) 0.037(4) Uiso 1 1 d . . . . .
B3' B 0.08320(18) 0.85627(15) 0.25260(16) 0.0350(4) Uani 1 1 d . . . . .
H3' H 0.0324(17) 0.9426(16) 0.2018(14) 0.046(4) Uiso 1 1 d . . . . .
B4' B 0.12968(16) 0.72268(15) 0.18983(15) 0.0311(3) Uani 1 1 d . . . . .
H4' H 0.0992(17) 0.7170(15) 0.1033(15) 0.044(4) Uiso 1 1 d . . . . .
B6' B 0.22552(17) 0.75505(15) 0.46354(15) 0.0314(3) Uani 1 1 d . . . . .
H6' H 0.2151(16) 0.6507(15) 0.5020(13) 0.037(4) Uiso 1 1 d . . . . .
B7' B 0.05628(17) 0.80358(15) 0.41787(16) 0.0346(4) Uani 1 1 d . . . . .
H7' H -0.0243(17) 0.8577(16) 0.4706(15) 0.045(4) Uiso 1 1 d . . . . .
B8' B -0.00569(17) 0.70187(15) 0.32720(15) 0.0333(4) Uani 1 1 d . . . . .
H8' H -0.1203(17) 0.6919(15) 0.3300(14) 0.042(4) Uiso 1 1 d . . . . .
B9' B 0.11567(16) 0.57103(14) 0.29935(14) 0.0297(3) Uani 1 1 d . . . . .
H9' H 0.1430(16) 0.5263(14) 0.3901(14) 0.036(4) Uiso 1 1 d . . . . .
H78' H 0.0190(18) 0.6844(16) 0.4366(15) 0.051(5) Uiso 1 1 d . . . . .
N61 N 0.28220(12) 0.81405(10) 0.55606(10) 0.0320(3) Uani 1 1 d . . . . .
C62 C 0.38539(16) 0.75255(14) 0.61045(13) 0.0379(3) Uani 1 1 d . . . . .
H62 H 0.4207 0.6748 0.5922 0.045 Uiso 1 1 calc R U . . .
C63 C 0.44062(18) 0.79983(15) 0.69167(15) 0.0461(4) Uani 1 1 d . . . . .
H63 H 0.5136 0.7553 0.7287 0.055 Uiso 1 1 calc R U . . .
C64 C 0.38933(18) 0.91249(15) 0.71906(16) 0.0480(4) Uani 1 1 d . . . . .
H64 H 0.4268 0.9464 0.7748 0.058 Uiso 1 1 calc R U . . .
C65 C 0.28311(17) 0.97502(14) 0.66445(15) 0.0432(4) Uani 1 1 d . . . . .
H65 H 0.2459 1.0525 0.6822 0.052 Uiso 1 1 calc R U . . .
C66 C 0.23172(15) 0.92368(13) 0.58388(14) 0.0367(3) Uani 1 1 d . . . . .
H66 H 0.1582 0.9667 0.5465 0.044 Uiso 1 1 calc R U . . .
N91 N 0.06325(11) 0.46181(10) 0.24967(10) 0.0300(3) Uani 1 1 d . . . . .
C92 C 0.12381(14) 0.34485(13) 0.27419(13) 0.0345(3) Uani 1 1 d . . . . .
H92 H 0.1931 0.3305 0.3239 0.041 Uiso 1 1 calc R U . . .
C93 C 0.08798(16) 0.24605(14) 0.22922(14) 0.0402(4) Uani 1 1 d . . . . .
H93 H 0.1332 0.1652 0.2468 0.048 Uiso 1 1 calc R U . . .
C94 C -0.01378(16) 0.26516(14) 0.15865(14) 0.0421(4) Uani 1 1 d . . . . .
H94 H -0.0380 0.1988 0.1251 0.051 Uiso 1 1 calc R U . . .
C95 C -0.07989(16) 0.38268(15) 0.13764(14) 0.0411(4) Uani 1 1 d . . . . .
H95 H -0.1528 0.3971 0.0917 0.049 Uiso 1 1 calc R U . . .
C96 C -0.03930(14) 0.47882(14) 0.18379(13) 0.0353(3) Uani 1 1 d . . . . .
H96 H -0.0850 0.5596 0.1687 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.121(16) . ?
B1 B2 1.788(2) . ?
B1 B3 1.778(2) . ?
B1 B4 1.812(2) . ?
B1 B5 1.778(2) . ?
B1 B10 1.728(2) . ?
B2 H2 1.108(14) . ?
B2 B3 1.740(2) . ?
B2 B5 1.852(2) . ?
B2 B6 1.772(2) . ?
B2 B7 1.793(2) . ?
B3 H3 1.111(16) . ?
B3 B4 1.768(2) . ?
B3 B7 1.749(2) . ?
B3 B8 1.752(2) . ?
B4 H4 1.154(17) . ?
B4 B8 1.818(2) . ?
B4 B9 1.700(2) . ?
B4 B10 1.786(2) . ?
B5 B6 1.870(2) . ?
B5 B10 2.007(2) . ?
B5 B1' 1.811(2) . ?
B5 B4' 1.781(2) . ?
B5 B9' 1.935(2) . ?
B6 B7 1.851(2) . ?
B6 H67 1.355(16) . ?
B6 B1' 1.782(2) . ?
B6 B2' 1.748(2) . ?
B6 B6' 1.899(2) . ?
B7 H7 1.119(16) . ?
B7 B8 1.919(2) . ?
B7 H67 1.254(16) . ?
B8 H8 1.097(18) . ?
B8 B9 1.814(3) . ?
B8 H89 1.257(17) . ?
B9 H9 1.136(17) . ?
B9 B10 1.797(2) . ?
B9 H89 1.350(16) . ?
B9 H910 1.257(17) . ?
B10 H10 1.143(16) . ?
B10 H910 1.352(16) . ?
B1' H1' 1.103(16) . ?
B1' B2' 1.753(2) . ?
B1' B3' 1.793(2) . ?
B1' B4' 1.773(2) . ?
B2' H2' 1.120(15) . ?
B2' B3' 1.772(2) . ?
B2' B6' 1.741(2) . ?
B2' B7' 1.757(2) . ?
B3' H3' 1.112(16) . ?
B3' B4' 1.775(2) . ?
B3' B7' 1.777(2) . ?
B3' B8' 1.770(2) . ?
B4' H4' 1.109(16) . ?
B4' B8' 1.766(2) . ?
B4' B9' 1.739(2) . ?
B6' H6' 1.077(15) . ?
B6' B7' 1.835(2) . ?
B6' N61 1.5662(19) . ?
B7' H7' 1.124(16) . ?
B7' B8' 1.880(2) . ?
B7' H78' 1.276(16) . ?
B8' H8' 1.099(16) . ?
B8' B9' 1.851(2) . ?
B8' H78' 1.287(16) . ?
B9' H9' 1.103(15) . ?
B9' N91 1.5675(18) . ?
N61 C62 1.3481(18) . ?
N61 C66 1.3502(17) . ?
C62 H62 0.950 . ?
C62 C63 1.374(2) . ?
C63 H63 0.950 . ?
C63 C64 1.381(2) . ?
C64 H64 0.950 . ?
C64 C65 1.377(2) . ?
C65 H65 0.950 . ?
C65 C66 1.374(2) . ?
C66 H66 0.950 . ?
N91 C92 1.3513(17) . ?
N91 C96 1.3466(18) . ?
C92 H92 0.950 . ?
C92 C93 1.376(2) . ?
C93 H93 0.950 . ?
C93 C94 1.377(2) . ?
C94 H94 0.950 . ?
C94 C95 1.380(2) . ?
C95 H95 0.950 . ?
C95 C96 1.376(2) . ?
C96 H96 0.950 . ?

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
H1 B1 B2 118.9(8) . . ?
H1 B1 B3 125.4(8) . . ?
H1 B1 B4 117.3(8) . . ?
H1 B1 B5 116.7(8) . . ?
H1 B1 B10 116.3(8) . . ?
B2 B1 B3 58.39(9) . . ?
B2 B1 B4 111.93(11) . . ?
B2 B1 B5 62.58(8) . . ?
B2 B1 B10 118.38(11) . . ?
B3 B1 B4 59.00(9) . . ?
B3 B1 B5 108.19(11) . . ?
B3 B1 B10 106.94(11) . . ?
B4 B1 B5 118.01(11) . . ?
B4 B1 B10 60.54(10) . . ?
B5 B1 B10 69.85(9) . . ?
B1 B2 H2 118.3(7) . . ?
B1 B2 B3 60.51(9) . . ?
B1 B2 B5 58.42(8) . . ?
B1 B2 B6 112.01(11) . . ?
B1 B2 B7 107.50(11) . . ?
H2 B2 B3 117.4(7) . . ?
H2 B2 B5 125.0(7) . . ?
H2 B2 B6 121.2(7) . . ?
H2 B2 B7 122.9(7) . . ?
B3 B2 B5 106.56(11) . . ?
B3 B2 B6 112.63(11) . . ?
B3 B2 B7 59.33(9) . . ?
B5 B2 B6 62.07(8) . . ?
B5 B2 B7 106.97(10) . . ?
B6 B2 B7 62.57(9) . . ?
B1 B3 B2 61.10(9) . . ?
B1 B3 H3 127.5(8) . . ?
B1 B3 B4 61.46(9) . . ?
B1 B3 B7 109.93(11) . . ?
B1 B3 B8 109.08(12) . . ?
B2 B3 H3 117.1(8) . . ?
B2 B3 B4 116.55(12) . . ?
B2 B3 B7 61.84(9) . . ?
B2 B3 B8 116.54(11) . . ?
H3 B3 B4 118.0(8) . . ?
H3 B3 B7 112.7(8) . . ?
H3 B3 B8 115.1(8) . . ?
B4 B3 B7 118.60(12) . . ?
B4 B3 B8 62.17(10) . . ?
B7 B3 B8 66.48(10) . . ?
B1 B4 B3 59.54(9) . . ?
B1 B4 H4 119.5(9) . . ?
B1 B4 B8 104.79(11) . . ?
B1 B4 B9 110.69(12) . . ?
B1 B4 B10 57.38(9) . . ?
B3 B4 H4 119.0(9) . . ?
B3 B4 B8 58.49(9) . . ?
B3 B4 B9 111.74(12) . . ?
B3 B4 B10 104.87(11) . . ?
H4 B4 B8 125.4(9) . . ?
H4 B4 B9 121.1(9) . . ?
H4 B4 B10 125.0(9) . . ?
B8 B4 B9 61.99(10) . . ?
B8 B4 B10 104.83(11) . . ?
B9 B4 B10 62.01(10) . . ?
B1 B5 B2 59.00(9) . . ?
B1 B5 B6 108.05(10) . . ?
B1 B5 B10 53.90(8) . . ?
B1 B5 B1' 138.74(11) . . ?
B1 B5 B4' 147.71(12) . . ?
B1 B5 B9' 114.59(10) . . ?
B2 B5 B6 56.87(8) . . ?
B2 B5 B10 102.91(10) . . ?
B2 B5 B1' 113.72(11) . . ?
B2 B5 B4' 149.32(12) . . ?
B2 B5 B9' 105.58(10) . . ?
B6 B5 B10 116.10(10) . . ?
B6 B5 B1' 57.90(8) . . ?
B6 B5 B4' 103.95(10) . . ?
B6 B5 B9' 110.73(10) . . ?
B10 B5 B1' 94.95(10) . . ?
B10 B5 B4' 107.36(10) . . ?
B10 B5 B9' 132.99(10) . . ?
B1' B5 B4' 59.17(8) . . ?
B1' B5 B9' 106.51(10) . . ?
B4' B5 B9' 55.64(8) . . ?
B2 B6 B5 61.06(8) . . ?
B2 B6 B7 59.26(8) . . ?
B2 B6 H67 99.1(7) . . ?
B2 B6 B1' 119.28(11) . . ?
B2 B6 B2' 155.39(12) . . ?
B2 B6 B6' 106.40(10) . . ?
B5 B6 B7 103.87(10) . . ?
B5 B6 H67 115.8(7) . . ?
B5 B6 B1' 59.39(8) . . ?
B5 B6 B2' 107.59(11) . . ?
B5 B6 B6' 116.17(10) . . ?
B7 B6 H67 42.6(7) . . ?
B7 B6 B1' 127.05(11) . . ?
B7 B6 B2' 143.60(12) . . ?
B7 B6 B6' 122.44(11) . . ?
H67 B6 B1' 96.0(7) . . ?
H67 B6 B2' 105.5(7) . . ?
H67 B6 B6' 128.1(7) . . ?
B1' B6 B2' 59.53(9) . . ?
B1' B6 B6' 108.93(10) . . ?
B2' B6 B6' 56.86(8) . . ?
B2 B7 B3 58.83(9) . . ?
B2 B7 B6 58.18(8) . . ?
B2 B7 H7 122.6(8) . . ?
B2 B7 B8 106.25(11) . . ?
B2 B7 H67 102.2(8) . . ?
B3 B7 B6 108.50(11) . . ?
B3 B7 H7 120.2(8) . . ?
B3 B7 B8 56.85(9) . . ?
B3 B7 H67 127.7(7) . . ?
B6 B7 H7 120.0(8) . . ?
B6 B7 B8 116.63(11) . . ?
B6 B7 H67 47.1(7) . . ?
H7 B7 B8 118.4(8) . . ?
H7 B7 H67 111.0(11) . . ?
B8 B7 H67 90.6(7) . . ?
B3 B8 B4 59.34(9) . . ?
B3 B8 B7 56.67(9) . . ?
B3 B8 H8 124.5(9) . . ?
B3 B8 B9 107.19(12) . . ?
B3 B8 H89 124.9(8) . . ?
B4 B8 B7 108.01(11) . . ?
B4 B8 H8 121.6(9) . . ?
B4 B8 B9 55.81(9) . . ?
B4 B8 H89 99.9(8) . . ?
B7 B8 H8 119.7(9) . . ?
B7 B8 B9 120.17(12) . . ?
B7 B8 H89 91.3(8) . . ?
H8 B8 B9 115.4(9) . . ?
H8 B8 H89 110.0(12) . . ?
B9 B8 H89 48.0(7) . . ?
B4 B9 B8 62.20(10) . . ?
B4 B9 H9 127.5(8) . . ?
B4 B9 B10 61.34(10) . . ?
B4 B9 H89 102.1(7) . . ?
B4 B9 H910 106.2(8) . . ?
B8 B9 H9 126.7(8) . . ?
B8 B9 B10 104.50(12) . . ?
B8 B9 H89 43.8(7) . . ?
B8 B9 H910 113.2(8) . . ?
H9 B9 B10 126.5(8) . . ?
H9 B9 H89 115.1(11) . . ?
H9 B9 H910 111.9(11) . . ?
B10 B9 H89 112.2(7) . . ?
B10 B9 H910 48.7(8) . . ?
H89 B9 H910 86.0(10) . . ?
B1 B10 B4 62.08(9) . . ?
B1 B10 B5 56.25(8) . . ?
B1 B10 B9 110.13(12) . . ?
B1 B10 H10 124.4(8) . . ?
B1 B10 H910 126.1(7) . . ?
B4 B10 B5 108.30(11) . . ?
B4 B10 B9 56.65(9) . . ?
B4 B10 H10 128.4(8) . . ?
B4 B10 H910 97.7(7) . . ?
B5 B10 B9 117.59(11) . . ?
B5 B10 H10 115.1(8) . . ?
B5 B10 H910 91.3(7) . . ?
B9 B10 H10 118.6(8) . . ?
B9 B10 H910 44.3(7) . . ?
H10 B10 H910 107.5(11) . . ?
B5 B1' B6 62.71(9) . . ?
B5 B1' H1' 125.2(8) . . ?
B5 B1' B2' 110.04(11) . . ?
B5 B1' B3' 109.58(11) . . ?
B5 B1' B4' 59.56(8) . . ?
B6 B1' H1' 124.4(8) . . ?
B6 B1' B2' 59.26(9) . . ?
B6 B1' B3' 108.24(11) . . ?
B6 B1' B4' 107.97(11) . . ?
H1' B1' B2' 118.4(8) . . ?
H1' B1' B3' 115.7(8) . . ?
H1' B1' B4' 122.7(8) . . ?
B2' B1' B3' 59.95(9) . . ?
B2' B1' B4' 106.69(11) . . ?
B3' B1' B4' 59.71(9) . . ?
B6 B2' B1' 61.21(9) . . ?
B6 B2' H2' 117.6(8) . . ?
B6 B2' B3' 110.79(11) . . ?
B6 B2' B6' 65.94(9) . . ?
B6 B2' B7' 112.89(11) . . ?
B1' B2' H2' 119.2(8) . . ?
B1' B2' B3' 61.15(9) . . ?
B1' B2' B6' 118.10(11) . . ?
B1' B2' B7' 111.49(11) . . ?
H2' B2' B3' 122.1(8) . . ?
H2' B2' B6' 112.2(8) . . ?
H2' B2' B7' 120.4(8) . . ?
B3' B2' B6' 115.32(11) . . ?
B3' B2' B7' 60.49(9) . . ?
B6' B2' B7' 63.26(9) . . ?
B1' B3' B2' 58.90(9) . . ?
B1' B3' H3' 116.5(8) . . ?
B1' B3' B4' 59.59(9) . . ?
B1' B3' B7' 108.68(11) . . ?
B1' B3' B8' 109.31(11) . . ?
B2' B3' H3' 120.6(8) . . ?
B2' B3' B4' 105.78(11) . . ?
B2' B3' B7' 59.34(9) . . ?
B2' B3' B8' 109.65(11) . . ?
H3' B3' B4' 121.4(8) . . ?
H3' B3' B7' 123.4(8) . . ?
H3' B3' B8' 124.1(8) . . ?
B4' B3' B7' 109.90(11) . . ?
B4' B3' B8' 59.73(9) . . ?
B7' B3' B8' 64.02(9) . . ?
B5 B4' B1' 61.26(9) . . ?
B5 B4' B3' 111.79(11) . . ?
B5 B4' H4' 117.5(8) . . ?
B5 B4' B8' 114.68(11) . . ?
B5 B4' B9' 66.67(9) . . ?
B1' B4' B3' 60.70(9) . . ?
B1' B4' H4' 121.3(8) . . ?
B1' B4' B8' 110.43(11) . . ?
B1' B4' B9' 117.44(11) . . ?
B3' B4' H4' 121.4(8) . . ?
B3' B4' B8' 59.99(9) . . ?
B3' B4' B9' 115.22(11) . . ?
H4' B4' B8' 118.8(8) . . ?
H4' B4' B9' 111.9(8) . . ?
B8' B4' B9' 63.74(9) . . ?
B6 B6' B2' 57.20(8) . . ?
B6 B6' H6' 98.5(8) . . ?
B6 B6' B7' 102.93(10) . . ?
B6 B6' N61 117.14(11) . . ?
B2' B6' H6' 141.0(8) . . ?
B2' B6' B7' 58.78(9) . . ?
B2' B6' N61 110.21(11) . . ?
H6' B6' B7' 105.6(8) . . ?
H6' B6' N61 108.2(8) . . ?
B7' B6' N61 121.62(11) . . ?
B2' B7' B3' 60.17(9) . . ?
B2' B7' B6' 57.95(9) . . ?
B2' B7' H7' 122.2(8) . . ?
B2' B7' B8' 105.45(11) . . ?
B2' B7' H78' 123.9(8) . . ?
B3' B7' B6' 110.51(11) . . ?
B3' B7' H7' 115.8(8) . . ?
B3' B7' B8' 57.81(9) . . ?
B3' B7' H78' 99.2(7) . . ?
B6' B7' H7' 121.8(8) . . ?
B6' B7' B8' 114.36(10) . . ?
B6' B7' H78' 90.6(8) . . ?
H7' B7' B8' 119.3(8) . . ?
H7' B7' H78' 113.8(11) . . ?
B8' B7' H78' 43.0(7) . . ?
B3' B8' B4' 60.28(9) . . ?
B3' B8' B7' 58.18(9) . . ?
B3' B8' H8' 118.4(8) . . ?
B3' B8' B9' 110.07(11) . . ?
B3' B8' H78' 99.1(8) . . ?
B4' B8' B7' 105.78(11) . . ?
B4' B8' H8' 123.4(8) . . ?
B4' B8' B9' 57.43(8) . . ?
B4' B8' H78' 123.9(8) . . ?
B7' B8' H8' 119.9(8) . . ?
B7' B8' B9' 114.13(11) . . ?
B7' B8' H78' 42.6(7) . . ?
H8' B8' B9' 120.3(8) . . ?
H8' B8' H78' 112.4(11) . . ?
B9' B8' H78' 90.9(7) . . ?
B5 B9' B4' 57.69(8) . . ?
B5 B9' B8' 104.11(10) . . ?
B5 B9' H9' 97.2(8) . . ?
B5 B9' N91 119.01(10) . . ?
B4' B9' B8' 58.83(8) . . ?
B4' B9' H9' 138.8(8) . . ?
B4' B9' N91 111.41(11) . . ?
B8' B9' H9' 104.6(8) . . ?
B8' B9' N91 119.47(11) . . ?
H9' B9' N91 109.4(8) . . ?
B6' N61 C62 118.60(11) . . ?
B6' N61 C66 122.74(11) . . ?
C62 N61 C66 118.67(12) . . ?
N61 C62 H62 119.3 . . ?
N61 C62 C63 121.50(13) . . ?
H62 C62 C63 119.3 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.58(14) . . ?
H63 C63 C64 120.2 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.09(14) . . ?
H64 C64 C65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 118.98(14) . . ?
H65 C65 C66 120.5 . . ?
N61 C66 C65 122.18(14) . . ?
N61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
B9' N91 C92 118.44(11) . . ?
B9' N91 C96 123.18(11) . . ?
C92 N91 C96 118.38(12) . . ?
N91 C92 H92 119.1 . . ?
N91 C92 C93 121.85(13) . . ?
H92 C92 C93 119.1 . . ?
C92 C93 H93 120.2 . . ?
C92 C93 C94 119.58(14) . . ?
H93 C93 C94 120.2 . . ?
C93 C94 H94 120.7 . . ?
C93 C94 C95 118.68(14) . . ?
H94 C94 C95 120.7 . . ?
C94 C95 H95 120.3 . . ?
C94 C95 C96 119.46(14) . . ?
H95 C95 C96 120.3 . . ?
N91 C96 C95 121.97(13) . . ?
N91 C96 H96 119.0 . . ?
C95 C96 H96 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B1 B2 B5 137.07(11) . . . . ?
B3 B1 B2 B6 104.37(12) . . . . ?
B3 B1 B2 B7 37.55(10) . . . . ?
B4 B1 B2 B3 -25.88(11) . . . . ?
B4 B1 B2 B5 111.19(12) . . . . ?
B4 B1 B2 B6 78.49(14) . . . . ?
B4 B1 B2 B7 11.67(15) . . . . ?
B5 B1 B2 B3 -137.07(11) . . . . ?
B5 B1 B2 B6 -32.70(10) . . . . ?
B5 B1 B2 B7 -99.52(11) . . . . ?
B10 B1 B2 B3 -93.24(13) . . . . ?
B10 B1 B2 B5 43.83(12) . . . . ?
B10 B1 B2 B6 11.14(17) . . . . ?
B10 B1 B2 B7 -55.69(15) . . . . ?
B1 B2 B3 B4 27.64(11) . . . . ?
B1 B2 B3 B7 137.49(11) . . . . ?
B1 B2 B3 B8 98.14(14) . . . . ?
B5 B2 B3 B1 -37.25(10) . . . . ?
B5 B2 B3 B4 -9.61(15) . . . . ?
B5 B2 B3 B7 100.23(11) . . . . ?
B5 B2 B3 B8 60.89(15) . . . . ?
B6 B2 B3 B1 -103.33(12) . . . . ?
B6 B2 B3 B4 -75.69(15) . . . . ?
B6 B2 B3 B7 34.16(12) . . . . ?
B6 B2 B3 B8 -5.19(18) . . . . ?
B7 B2 B3 B1 -137.49(11) . . . . ?
B7 B2 B3 B4 -109.84(13) . . . . ?
B7 B2 B3 B8 -39.34(12) . . . . ?
B2 B1 B3 B4 -151.81(12) . . . . ?
B2 B1 B3 B7 -39.32(11) . . . . ?
B2 B1 B3 B8 -110.43(12) . . . . ?
B4 B1 B3 B2 151.81(12) . . . . ?
B4 B1 B3 B7 112.48(13) . . . . ?
B4 B1 B3 B8 41.37(11) . . . . ?
B5 B1 B3 B2 39.53(10) . . . . ?
B5 B1 B3 B4 -112.28(12) . . . . ?
B5 B1 B3 B7 0.20(15) . . . . ?
B5 B1 B3 B8 -70.91(14) . . . . ?
B10 B1 B3 B2 113.33(12) . . . . ?
B10 B1 B3 B4 -38.48(11) . . . . ?
B10 B1 B3 B7 74.00(14) . . . . ?
B10 B1 B3 B8 2.90(15) . . . . ?
B1 B3 B4 B8 135.06(12) . . . . ?
B1 B3 B4 B9 101.93(13) . . . . ?
B1 B3 B4 B10 36.56(10) . . . . ?
B2 B3 B4 B1 -27.54(11) . . . . ?
B2 B3 B4 B8 107.52(13) . . . . ?
B2 B3 B4 B9 74.39(15) . . . . ?
B2 B3 B4 B10 9.02(15) . . . . ?
B7 B3 B4 B1 -98.36(13) . . . . ?
B7 B3 B4 B8 36.70(12) . . . . ?
B7 B3 B4 B9 3.57(18) . . . . ?
B7 B3 B4 B10 -61.80(15) . . . . ?
B8 B3 B4 B1 -135.06(12) . . . . ?
B8 B3 B4 B9 -33.13(12) . . . . ?
B8 B3 B4 B10 -98.49(12) . . . . ?
B2 B1 B4 B3 25.71(11) . . . . ?
B2 B1 B4 B8 -12.82(15) . . . . ?
B2 B1 B4 B9 -78.02(15) . . . . ?
B2 B1 B4 B10 -111.17(12) . . . . ?
B3 B1 B4 B8 -38.53(10) . . . . ?
B3 B1 B4 B9 -103.72(13) . . . . ?
B3 B1 B4 B10 -136.88(12) . . . . ?
B5 B1 B4 B3 95.34(13) . . . . ?
B5 B1 B4 B8 56.81(16) . . . . ?
B5 B1 B4 B9 -8.39(18) . . . . ?
B5 B1 B4 B10 -41.54(12) . . . . ?
B10 B1 B4 B3 136.88(12) . . . . ?
B10 B1 B4 B8 98.35(12) . . . . ?
B10 B1 B4 B9 33.15(12) . . . . ?
B2 B1 B5 B6 29.95(10) . . . . ?
B2 B1 B5 B10 139.53(11) . . . . ?
B2 B1 B5 B1' 91.53(18) . . . . ?
B2 B1 B5 B4' -158.0(2) . . . . ?
B2 B1 B5 B9' -94.00(11) . . . . ?
B3 B1 B5 B2 -37.63(10) . . . . ?
B3 B1 B5 B6 -7.68(14) . . . . ?
B3 B1 B5 B10 101.90(12) . . . . ?
B3 B1 B5 B1' 53.9(2) . . . . ?
B3 B1 B5 B4' 164.33(19) . . . . ?
B3 B1 B5 B9' -131.63(11) . . . . ?
B4 B1 B5 B2 -101.58(13) . . . . ?
B4 B1 B5 B6 -71.62(15) . . . . ?
B4 B1 B5 B10 37.95(11) . . . . ?
B4 B1 B5 B1' -10.1(2) . . . . ?
B4 B1 B5 B4' 100.4(2) . . . . ?
B4 B1 B5 B9' 164.43(11) . . . . ?
B10 B1 B5 B2 -139.53(11) . . . . ?
B10 B1 B5 B6 -109.58(11) . . . . ?
B10 B1 B5 B1' -48.01(18) . . . . ?
B10 B1 B5 B4' 62.4(2) . . . . ?
B10 B1 B5 B9' 126.47(12) . . . . ?
B1 B2 B5 B6 -145.47(11) . . . . ?
B1 B2 B5 B10 -32.55(9) . . . . ?
B1 B2 B5 B1' -133.94(13) . . . . ?
B1 B2 B5 B4' 156.9(2) . . . . ?
B1 B2 B5 B9' 109.65(11) . . . . ?
B3 B2 B5 B1 38.21(10) . . . . ?
B3 B2 B5 B6 -107.26(11) . . . . ?
B3 B2 B5 B10 5.66(13) . . . . ?
B3 B2 B5 B1' -95.73(13) . . . . ?
B3 B2 B5 B4' -164.85(19) . . . . ?
B3 B2 B5 B9' 147.86(10) . . . . ?
B6 B2 B5 B1 145.47(11) . . . . ?
B6 B2 B5 B10 112.91(10) . . . . ?
B6 B2 B5 B1' 11.53(10) . . . . ?
B6 B2 B5 B4' -57.6(2) . . . . ?
B6 B2 B5 B9' -104.88(10) . . . . ?
B7 B2 B5 B1 100.46(11) . . . . ?
B7 B2 B5 B6 -45.01(10) . . . . ?
B7 B2 B5 B10 67.91(12) . . . . ?
B7 B2 B5 B1' -33.48(14) . . . . ?
B7 B2 B5 B4' -102.6(2) . . . . ?
B7 B2 B5 B9' -149.89(10) . . . . ?
B1 B2 B6 B5 31.39(10) . . . . ?
B1 B2 B6 B7 -98.96(12) . . . . ?
B1 B2 B6 B1' 19.09(16) . . . . ?
B1 B2 B6 B2' 99.2(3) . . . . ?
B1 B2 B6 B6' 142.65(11) . . . . ?
B3 B2 B6 B5 97.39(12) . . . . ?
B3 B2 B6 B7 -32.96(11) . . . . ?
B3 B2 B6 B1' 85.09(15) . . . . ?
B3 B2 B6 B2' 165.2(3) . . . . ?
B3 B2 B6 B6' -151.35(11) . . . . ?
B5 B2 B6 B7 -130.35(11) . . . . ?
B5 B2 B6 B1' -12.30(11) . . . . ?
B5 B2 B6 B2' 67.8(3) . . . . ?
B5 B2 B6 B6' 111.26(11) . . . . ?
B7 B2 B6 B5 130.35(11) . . . . ?
B7 B2 B6 B1' 118.05(13) . . . . ?
B7 B2 B6 B2' -161.9(3) . . . . ?
B7 B2 B6 B6' -118.39(11) . . . . ?
B1 B5 B6 B2 -30.73(10) . . . . ?
B1 B5 B6 B7 11.69(13) . . . . ?
B1 B5 B6 B1' 136.80(12) . . . . ?
B1 B5 B6 B2' 173.12(10) . . . . ?
B1 B5 B6 B6' -125.77(11) . . . . ?
B2 B5 B6 B7 42.43(10) . . . . ?
B2 B5 B6 B1' 167.53(11) . . . . ?
B2 B5 B6 B2' -156.14(12) . . . . ?
B2 B5 B6 B6' -95.04(12) . . . . ?
B10 B5 B6 B2 -88.70(12) . . . . ?
B10 B5 B6 B7 -46.28(14) . . . . ?
B10 B5 B6 B1' 78.83(12) . . . . ?
B10 B5 B6 B2' 115.15(12) . . . . ?
B10 B5 B6 B6' 176.26(10) . . . . ?
B1' B5 B6 B2 -167.53(11) . . . . ?
B1' B5 B6 B7 -125.10(12) . . . . ?
B1' B5 B6 B2' 36.33(10) . . . . ?
B1' B5 B6 B6' 97.43(12) . . . . ?
B4' B5 B6 B2 153.65(12) . . . . ?
B4' B5 B6 B7 -163.92(10) . . . . ?
B4' B5 B6 B1' -38.82(10) . . . . ?
B4' B5 B6 B2' -2.49(13) . . . . ?
B4' B5 B6 B6' 58.61(13) . . . . ?
B9' B5 B6 B2 95.51(11) . . . . ?
B9' B5 B6 B7 137.94(10) . . . . ?
B9' B5 B6 B1' -96.96(11) . . . . ?
B9' B5 B6 B2' -60.63(13) . . . . ?
B9' B5 B6 B6' 0.47(15) . . . . ?
B1 B3 B7 B2 39.00(11) . . . . ?
B1 B3 B7 B6 7.45(15) . . . . ?
B1 B3 B7 B8 -102.79(13) . . . . ?
B2 B3 B7 B6 -31.54(10) . . . . ?
B2 B3 B7 B8 -141.79(12) . . . . ?
B4 B3 B7 B2 106.59(14) . . . . ?
B4 B3 B7 B6 75.05(15) . . . . ?
B4 B3 B7 B8 -35.20(12) . . . . ?
B8 B3 B7 B2 141.79(12) . . . . ?
B8 B3 B7 B6 110.24(12) . . . . ?
B1 B2 B7 B3 -38.08(11) . . . . ?
B1 B2 B7 B6 106.20(12) . . . . ?
B1 B2 B7 B8 -5.43(14) . . . . ?
B3 B2 B7 B6 144.28(12) . . . . ?
B3 B2 B7 B8 32.65(10) . . . . ?
B5 B2 B7 B3 -99.53(12) . . . . ?
B5 B2 B7 B6 44.75(10) . . . . ?
B5 B2 B7 B8 -66.89(13) . . . . ?
B6 B2 B7 B3 -144.28(12) . . . . ?
B6 B2 B7 B8 -111.63(12) . . . . ?
B2 B6 B7 B3 31.79(11) . . . . ?
B2 B6 B7 B8 93.28(12) . . . . ?
B5 B6 B7 B2 -43.39(10) . . . . ?
B5 B6 B7 B3 -11.60(14) . . . . ?
B5 B6 B7 B8 49.89(14) . . . . ?
B1' B6 B7 B2 -105.30(14) . . . . ?
B1' B6 B7 B3 -73.51(16) . . . . ?
B1' B6 B7 B8 -12.02(18) . . . . ?
B2' B6 B7 B2 167.4(2) . . . . ?
B2' B6 B7 B3 -160.83(17) . . . . ?
B2' B6 B7 B8 -99.3(2) . . . . ?
B6' B6 B7 B2 90.65(13) . . . . ?
B6' B6 B7 B3 122.44(13) . . . . ?
B6' B6 B7 B8 -176.07(11) . . . . ?
B1 B3 B8 B4 -41.04(11) . . . . ?
B1 B3 B8 B7 104.05(12) . . . . ?
B1 B3 B8 B9 -11.18(15) . . . . ?
B2 B3 B8 B4 -107.53(14) . . . . ?
B2 B3 B8 B7 37.56(12) . . . . ?
B2 B3 B8 B9 -77.67(15) . . . . ?
B4 B3 B8 B7 145.09(12) . . . . ?
B4 B3 B8 B9 29.86(11) . . . . ?
B7 B3 B8 B4 -145.09(12) . . . . ?
B7 B3 B8 B9 -115.23(12) . . . . ?
B1 B4 B8 B3 39.03(10) . . . . ?
B1 B4 B8 B7 8.85(15) . . . . ?
B1 B4 B8 B9 -105.87(13) . . . . ?
B3 B4 B8 B7 -30.18(10) . . . . ?
B3 B4 B8 B9 -144.90(13) . . . . ?
B9 B4 B8 B3 144.90(13) . . . . ?
B9 B4 B8 B7 114.71(13) . . . . ?
B10 B4 B8 B3 98.58(12) . . . . ?
B10 B4 B8 B7 68.40(14) . . . . ?
B10 B4 B8 B9 -46.32(11) . . . . ?
B1 B4 B9 B8 96.21(13) . . . . ?
B1 B4 B9 B10 -31.44(11) . . . . ?
B3 B4 B9 B8 31.86(11) . . . . ?
B3 B4 B9 B10 -95.80(13) . . . . ?
B8 B4 B9 B10 -127.66(12) . . . . ?
B10 B4 B9 B8 127.66(12) . . . . ?
B3 B8 B9 B4 -31.18(11) . . . . ?
B3 B8 B9 B10 14.67(15) . . . . ?
B4 B8 B9 B10 45.85(11) . . . . ?
B7 B8 B9 B4 -92.15(13) . . . . ?
B7 B8 B9 B10 -46.30(16) . . . . ?
B2 B1 B10 B4 100.51(13) . . . . ?
B2 B1 B10 B5 -40.91(11) . . . . ?
B2 B1 B10 B9 69.48(15) . . . . ?
B3 B1 B10 B4 37.77(10) . . . . ?
B3 B1 B10 B5 -103.64(11) . . . . ?
B3 B1 B10 B9 6.74(15) . . . . ?
B4 B1 B10 B5 -141.42(11) . . . . ?
B4 B1 B10 B9 -31.03(11) . . . . ?
B5 B1 B10 B4 141.42(11) . . . . ?
B5 B1 B10 B9 110.39(12) . . . . ?
B1 B4 B10 B5 33.10(9) . . . . ?
B1 B4 B10 B9 144.59(12) . . . . ?
B3 B4 B10 B1 -37.56(10) . . . . ?
B3 B4 B10 B5 -4.46(14) . . . . ?
B3 B4 B10 B9 107.03(12) . . . . ?
B8 B4 B10 B1 -98.29(12) . . . . ?
B8 B4 B10 B5 -65.18(13) . . . . ?
B8 B4 B10 B9 46.31(11) . . . . ?
B9 B4 B10 B1 -144.59(12) . . . . ?
B9 B4 B10 B5 -111.49(12) . . . . ?
B4 B9 B10 B1 33.04(12) . . . . ?
B4 B9 B10 B5 94.60(13) . . . . ?
B8 B9 B10 B1 -13.29(15) . . . . ?
B8 B9 B10 B4 -46.33(11) . . . . ?
B8 B9 B10 B5 48.27(15) . . . . ?
B2 B6 B1' B5 12.51(11) . . . . ?
B2 B6 B1' B2' 151.58(14) . . . . ?
B2 B6 B1' B3' 115.63(13) . . . . ?
B2 B6 B1' B4' 52.46(15) . . . . ?
B5 B6 B1' B2' 139.07(11) . . . . ?
B5 B6 B1' B3' 103.12(11) . . . . ?
B5 B6 B1' B4' 39.95(10) . . . . ?
B7 B6 B1' B5 84.39(14) . . . . ?
B7 B6 B1' B2' -136.54(15) . . . . ?
B7 B6 B1' B3' -172.49(12) . . . . ?
B7 B6 B1' B4' 124.34(13) . . . . ?
B2' B6 B1' B5 -139.07(11) . . . . ?
B2' B6 B1' B3' -35.95(10) . . . . ?
B2' B6 B1' B4' -99.11(12) . . . . ?
B6' B6 B1' B5 -109.80(11) . . . . ?
B6' B6 B1' B2' 29.26(10) . . . . ?
B6' B6 B1' B3' -6.68(14) . . . . ?
B6' B6 B1' B4' -69.85(13) . . . . ?
B1 B5 B1' B6 -80.76(18) . . . . ?
B1 B5 B1' B2' -117.59(17) . . . . ?
B1 B5 B1' B3' 178.26(15) . . . . ?
B1 B5 B1' B4' 144.34(19) . . . . ?
B2 B5 B1' B6 -11.39(10) . . . . ?
B2 B5 B1' B2' -48.22(14) . . . . ?
B2 B5 B1' B3' -112.36(12) . . . . ?
B2 B5 B1' B4' -146.28(13) . . . . ?
B6 B5 B1' B2' -36.83(10) . . . . ?
B6 B5 B1' B3' -100.97(12) . . . . ?
B6 B5 B1' B4' -134.89(11) . . . . ?
B10 B5 B1' B6 -117.83(10) . . . . ?
B10 B5 B1' B2' -154.66(11) . . . . ?
B10 B5 B1' B3' 141.19(11) . . . . ?
B10 B5 B1' B4' 107.28(10) . . . . ?
B4' B5 B1' B6 134.89(11) . . . . ?
B4' B5 B1' B2' 98.06(12) . . . . ?
B4' B5 B1' B3' 33.92(10) . . . . ?
B9' B5 B1' B6 104.47(11) . . . . ?
B9' B5 B1' B2' 67.65(13) . . . . ?
B9' B5 B1' B3' 3.50(14) . . . . ?
B9' B5 B1' B4' -30.42(10) . . . . ?
B2 B6 B2' B1' -94.5(3) . . . . ?
B2 B6 B2' B3' -57.4(3) . . . . ?
B2 B6 B2' B6' 52.0(3) . . . . ?
B2 B6 B2' B7' 8.3(3) . . . . ?
B5 B6 B2' B1' -36.27(10) . . . . ?
B5 B6 B2' B3' 0.85(14) . . . . ?
B5 B6 B2' B6' 110.22(11) . . . . ?
B5 B6 B2' B7' 66.55(14) . . . . ?
B7 B6 B2' B1' 112.3(2) . . . . ?
B7 B6 B2' B3' 149.45(18) . . . . ?
B7 B6 B2' B6' -101.2(2) . . . . ?
B7 B6 B2' B7' -144.85(18) . . . . ?
B1' B6 B2' B3' 37.12(11) . . . . ?
B1' B6 B2' B6' 146.48(11) . . . . ?
B1' B6 B2' B7' 102.81(13) . . . . ?
B6' B6 B2' B1' -146.48(11) . . . . ?
B6' B6 B2' B3' -109.36(12) . . . . ?
B6' B6 B2' B7' -43.67(11) . . . . ?
B5 B1' B2' B6 38.30(10) . . . . ?
B5 B1' B2' B3' -101.60(12) . . . . ?
B5 B1' B2' B6' 3.44(17) . . . . ?
B5 B1' B2' B7' -66.81(14) . . . . ?
B6 B1' B2' B3' -139.90(11) . . . . ?
B6 B1' B2' B6' -34.86(12) . . . . ?
B6 B1' B2' B7' -105.11(12) . . . . ?
B3' B1' B2' B6 139.90(11) . . . . ?
B3' B1' B2' B6' 105.04(14) . . . . ?
B3' B1' B2' B7' 34.79(11) . . . . ?
B4' B1' B2' B6 101.33(11) . . . . ?
B4' B1' B2' B3' -38.57(10) . . . . ?
B4' B1' B2' B6' 66.47(15) . . . . ?
B4' B1' B2' B7' -3.78(14) . . . . ?
B6 B2' B3' B1' -37.14(11) . . . . ?
B6 B2' B3' B4' 1.16(15) . . . . ?
B6 B2' B3' B7' 105.27(12) . . . . ?
B6 B2' B3' B8' 64.08(14) . . . . ?
B1' B2' B3' B4' 38.31(10) . . . . ?
B1' B2' B3' B7' 142.41(11) . . . . ?
B1' B2' B3' B8' 101.22(12) . . . . ?
B6' B2' B3' B1' -109.52(13) . . . . ?
B6' B2' B3' B4' -71.22(14) . . . . ?
B6' B2' B3' B7' 32.89(11) . . . . ?
B6' B2' B3' B8' -8.30(16) . . . . ?
B7' B2' B3' B1' -142.41(11) . . . . ?
B7' B2' B3' B4' -104.10(12) . . . . ?
B7' B2' B3' B8' -41.19(11) . . . . ?
B5 B1' B3' B2' 102.38(12) . . . . ?
B5 B1' B3' B4' -33.86(10) . . . . ?
B5 B1' B3' B7' 68.74(14) . . . . ?
B5 B1' B3' B8' 0.56(15) . . . . ?
B6 B1' B3' B2' 35.65(10) . . . . ?
B6 B1' B3' B4' -100.59(11) . . . . ?
B6 B1' B3' B7' 2.02(14) . . . . ?
B6 B1' B3' B8' -66.17(14) . . . . ?
B2' B1' B3' B4' -136.24(11) . . . . ?
B2' B1' B3' B7' -33.63(10) . . . . ?
B2' B1' B3' B8' -101.82(12) . . . . ?
B4' B1' B3' B2' 136.24(11) . . . . ?
B4' B1' B3' B7' 102.60(12) . . . . ?
B4' B1' B3' B8' 34.42(11) . . . . ?
B5 B1' B4' B3' 142.49(11) . . . . ?
B5 B1' B4' B8' 107.69(12) . . . . ?
B5 B1' B4' B9' 37.48(11) . . . . ?
B6 B1' B4' B5 -41.44(10) . . . . ?
B6 B1' B4' B3' 101.05(12) . . . . ?
B6 B1' B4' B8' 66.25(13) . . . . ?
B6 B1' B4' B9' -3.97(16) . . . . ?
B2' B1' B4' B5 -103.81(11) . . . . ?
B2' B1' B4' B3' 38.68(10) . . . . ?
B2' B1' B4' B8' 3.88(14) . . . . ?
B2' B1' B4' B9' -66.33(14) . . . . ?
B3' B1' B4' B5 -142.49(11) . . . . ?
B3' B1' B4' B8' -34.80(10) . . . . ?
B3' B1' B4' B9' -105.02(13) . . . . ?
B1' B3' B4' B5 35.10(11) . . . . ?
B1' B3' B4' B8' 141.85(11) . . . . ?
B1' B3' B4' B9' 108.65(13) . . . . ?
B2' B3' B4' B5 -2.89(15) . . . . ?
B2' B3' B4' B1' -37.98(10) . . . . ?
B2' B3' B4' B8' 103.87(12) . . . . ?
B2' B3' B4' B9' 70.67(14) . . . . ?
B7' B3' B4' B5 -65.42(14) . . . . ?
B7' B3' B4' B1' -100.51(12) . . . . ?
B7' B3' B4' B8' 41.34(11) . . . . ?
B7' B3' B4' B9' 8.14(16) . . . . ?
B8' B3' B4' B5 -106.76(12) . . . . ?
B8' B3' B4' B1' -141.85(11) . . . . ?
B8' B3' B4' B9' -33.20(11) . . . . ?
B1 B5 B4' B1' -134.0(2) . . . . ?
B1 B5 B4' B3' -168.85(19) . . . . ?
B1 B5 B4' B8' 125.3(2) . . . . ?
B1 B5 B4' B9' 82.0(2) . . . . ?
B2 B5 B4' B1' 85.0(2) . . . . ?
B2 B5 B4' B3' 50.1(3) . . . . ?
B2 B5 B4' B8' -15.8(3) . . . . ?
B2 B5 B4' B9' -59.0(2) . . . . ?
B6 B5 B4' B1' 38.20(10) . . . . ?
B6 B5 B4' B3' 3.32(14) . . . . ?
B6 B5 B4' B8' -62.53(13) . . . . ?
B6 B5 B4' B9' -105.78(11) . . . . ?
B10 B5 B4' B1' -85.34(11) . . . . ?
B10 B5 B4' B3' -120.22(11) . . . . ?
B10 B5 B4' B8' 173.93(10) . . . . ?
B10 B5 B4' B9' 130.67(11) . . . . ?
B1' B5 B4' B3' -34.88(11) . . . . ?
B1' B5 B4' B8' -100.73(13) . . . . ?
B1' B5 B4' B9' -143.98(11) . . . . ?
B9' B5 B4' B1' 143.98(11) . . . . ?
B9' B5 B4' B3' 109.11(12) . . . . ?
B9' B5 B4' B8' 43.25(10) . . . . ?
B6 B2' B6' B7' -134.58(11) . . . . ?
B6 B2' B6' N61 109.94(12) . . . . ?
B1' B2' B6' B6 33.27(11) . . . . ?
B1' B2' B6' B7' -101.31(13) . . . . ?
B1' B2' B6' N61 143.21(12) . . . . ?
B3' B2' B6' B6 102.64(12) . . . . ?
B3' B2' B6' B7' -31.95(11) . . . . ?
B3' B2' B6' N61 -147.43(11) . . . . ?
B7' B2' B6' B6 134.58(11) . . . . ?
B7' B2' B6' N61 -115.48(12) . . . . ?
B2 B6 B6' B2' -159.99(13) . . . . ?
B2 B6 B6' B7' -121.31(11) . . . . ?
B2 B6 B6' N61 102.45(12) . . . . ?
B5 B6 B6' B2' -94.66(12) . . . . ?
B5 B6 B6' B7' -55.98(13) . . . . ?
B5 B6 B6' N61 167.79(11) . . . . ?
B7 B6 B6' B2' 136.39(14) . . . . ?
B7 B6 B6' B7' 175.07(11) . . . . ?
B7 B6 B6' N61 38.83(17) . . . . ?
B1' B6 B6' B2' -30.21(10) . . . . ?
B1' B6 B6' B7' 8.47(13) . . . . ?
B1' B6 B6' N61 -127.76(12) . . . . ?
B2' B6 B6' B7' 38.68(10) . . . . ?
B2' B6 B6' N61 -97.55(13) . . . . ?
B6 B2' B7' B3' -101.75(12) . . . . ?
B6 B2' B7' B6' 44.91(11) . . . . ?
B6 B2' B7' B8' -64.47(14) . . . . ?
B1' B2' B7' B3' -35.05(11) . . . . ?
B1' B2' B7' B6' 111.62(12) . . . . ?
B1' B2' B7' B8' 2.24(14) . . . . ?
B3' B2' B7' B6' 146.66(11) . . . . ?
B3' B2' B7' B8' 37.28(10) . . . . ?
B6' B2' B7' B3' -146.66(11) . . . . ?
B6' B2' B7' B8' -109.38(11) . . . . ?
B1' B3' B7' B2' 33.46(10) . . . . ?
B1' B3' B7' B6' 3.64(15) . . . . ?
B1' B3' B7' B8' -102.92(12) . . . . ?
B2' B3' B7' B6' -29.82(10) . . . . ?
B2' B3' B7' B8' -136.38(11) . . . . ?
B4' B3' B7' B2' 96.98(12) . . . . ?
B4' B3' B7' B6' 67.16(14) . . . . ?
B4' B3' B7' B8' -39.39(10) . . . . ?
B8' B3' B7' B2' 136.38(11) . . . . ?
B8' B3' B7' B6' 106.55(11) . . . . ?
B6 B6' B7' B2' -37.90(9) . . . . ?
B6 B6' B7' B3' -7.30(13) . . . . ?
B6 B6' B7' B8' 55.64(13) . . . . ?
B2' B6' B7' B3' 30.60(10) . . . . ?
B2' B6' B7' B8' 93.53(12) . . . . ?
N61 B6' B7' B2' 95.81(14) . . . . ?
N61 B6' B7' B3' 126.41(13) . . . . ?
N61 B6' B7' B8' -170.66(11) . . . . ?
B5 B4' B8' B3' 101.91(12) . . . . ?
B5 B4' B8' B7' 64.32(13) . . . . ?
B5 B4' B8' B9' -44.56(11) . . . . ?
B1' B4' B8' B3' 35.08(11) . . . . ?
B1' B4' B8' B7' -2.51(14) . . . . ?
B1' B4' B8' B9' -111.38(12) . . . . ?
B3' B4' B8' B7' -37.59(10) . . . . ?
B3' B4' B8' B9' -146.47(11) . . . . ?
B9' B4' B8' B3' 146.47(11) . . . . ?
B9' B4' B8' B7' 108.87(11) . . . . ?
B1' B3' B8' B4' -34.36(11) . . . . ?
B1' B3' B8' B7' 101.93(12) . . . . ?
B1' B3' B8' B9' -4.65(15) . . . . ?
B2' B3' B8' B4' -97.23(12) . . . . ?
B2' B3' B8' B7' 39.06(10) . . . . ?
B2' B3' B8' B9' -67.52(14) . . . . ?
B4' B3' B8' B7' 136.30(11) . . . . ?
B4' B3' B8' B9' 29.71(10) . . . . ?
B7' B3' B8' B4' -136.30(11) . . . . ?
B7' B3' B8' B9' -106.58(12) . . . . ?
B2' B7' B8' B3' -38.38(10) . . . . ?
B2' B7' B8' B4' 0.19(14) . . . . ?
B2' B7' B8' B9' 61.09(14) . . . . ?
B3' B7' B8' B4' 38.58(10) . . . . ?
B3' B7' B8' B9' 99.48(12) . . . . ?
B6' B7' B8' B3' -99.75(13) . . . . ?
B6' B7' B8' B4' -61.18(14) . . . . ?
B6' B7' B8' B9' -0.28(16) . . . . ?
B5 B4' B9' B8' 136.03(11) . . . . ?
B5 B4' B9' N91 -111.61(11) . . . . ?
B1' B4' B9' B5 -35.52(11) . . . . ?
B1' B4' B9' B8' 100.51(13) . . . . ?
B1' B4' B9' N91 -147.13(11) . . . . ?
B3' B4' B9' B5 -104.11(12) . . . . ?
B3' B4' B9' B8' 31.92(11) . . . . ?
B3' B4' B9' N91 144.28(11) . . . . ?
B8' B4' B9' B5 -136.03(11) . . . . ?
B8' B4' B9' N91 112.36(12) . . . . ?
B3' B8' B9' B5 6.51(14) . . . . ?
B3' B8' B9' B4' -30.71(11) . . . . ?
B3' B8' B9' N91 -129.24(12) . . . . ?
B4' B8' B9' B5 37.23(9) . . . . ?
B4' B8' B9' N91 -98.52(13) . . . . ?
B7' B8' B9' B5 -56.65(13) . . . . ?
B7' B8' B9' B4' -93.87(12) . . . . ?
B7' B8' B9' N91 167.60(11) . . . . ?
B6 B6' N61 C62 -68.97(16) . . . . ?
B6 B6' N61 C66 111.23(14) . . . . ?
B2' B6' N61 C62 -131.58(13) . . . . ?
B2' B6' N61 C66 48.62(17) . . . . ?
B7' B6' N61 C62 163.37(12) . . . . ?
B7' B6' N61 C66 -16.42(19) . . . . ?
B6' N61 C62 C63 179.44(13) . . . . ?
C66 N61 C62 C63 -0.8(2) . . . . ?
N61 C62 C63 C64 0.3(2) . . . . ?
C62 C63 C64 C65 0.2(2) . . . . ?
C63 C64 C65 C66 -0.3(2) . . . . ?
B6' N61 C66 C65 -179.48(13) . . . . ?
C62 N61 C66 C65 0.7(2) . . . . ?
C64 C65 C66 N61 -0.2(2) . . . . ?
B5 B9' N91 C92 75.79(15) . . . . ?
B5 B9' N91 C96 -104.26(14) . . . . ?
B4' B9' N91 C92 139.74(12) . . . . ?
B4' B9' N91 C96 -40.30(16) . . . . ?
B8' B9' N91 C92 -154.91(12) . . . . ?
B8' B9' N91 C96 25.05(18) . . . . ?
B9' N91 C92 C93 -177.14(12) . . . . ?
C96 N91 C92 C93 2.90(19) . . . . ?
N91 C92 C93 C94 -0.9(2) . . . . ?
C92 C93 C94 C95 -1.6(2) . . . . ?
C93 C94 C95 C96 2.2(2) . . . . ?
B9' N91 C96 C95 177.74(13) . . . . ?
C92 N91 C96 C95 -2.3(2) . . . . ?
C94 C95 C96 N91 -0.2(2) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.029

_chemical_name_systematic        
8-pyridine-nido-decaborano-[5',6':6,7]-nido-decaborane
