# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2284097'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2023-05-23T09:14:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C18 H33 B9 N4 Se2'
_chemical_formula_moiety         'C14 H17 N4, C4 H16 B9 Se2'
_chemical_formula_weight         560.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4316(4)
_cell_length_b                   11.7393(6)
_cell_length_c                   13.1695(7)
_cell_angle_alpha                91.699(2)
_cell_angle_beta                 107.0700(10)
_cell_angle_gamma                110.8780(10)
_cell_volume                     1287.58(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.771

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5923  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.7944                          #
#------------------------------------------------------------------------------# 

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.088723
_diffrn_orient_matrix_ub_12      -0.078823
_diffrn_orient_matrix_ub_13      -0.040826
_diffrn_orient_matrix_ub_21      0.024101
_diffrn_orient_matrix_ub_22      -0.04216
_diffrn_orient_matrix_ub_23      0.064026
_diffrn_orient_matrix_ub_31      -0.077148
_diffrn_orient_matrix_ub_32      0.022665
_diffrn_orient_matrix_ub_33      0.026253
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.022
_diffrn_reflns_number            31649
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             5899
_reflns_number_gt                4668
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5899
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2051(3) -0.0054(3) -0.0158(2) 0.0427(6) Uani 1 1 d . . . . .
H1 H 0.098179 -0.059622 -0.039941 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2901(3) 0.0071(3) 0.0905(2) 0.0380(6) Uani 1 1 d . . . . .
H2 H 0.240712 -0.037205 0.136467 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4528(3) 0.0872(2) 0.13028(18) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.5162(3) 0.1507(2) 0.0544(2) 0.0338(5) Uani 1 1 d . . . . .
H4 H 0.622924 0.204868 0.075069 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4195(3) 0.1320(3) -0.0499(2) 0.0382(6) Uani 1 1 d . . . . .
H5 H 0.464064 0.175836 -0.09802 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4871(3) 0.0366(3) 0.3145(2) 0.0397(6) Uani 1 1 d . . . . .
H6A H 0.387593 -0.033007 0.279018 0.048 Uiso 1 1 calc R U . . .
H6B H 0.46564 0.090016 0.36054 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6096(3) -0.0086(3) 0.3816(2) 0.0393(6) Uani 1 1 d . . . . .
H7A H 0.569178 -0.053561 0.434384 0.047 Uiso 1 1 calc R U . . .
H7B H 0.627736 -0.064666 0.33592 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7847(3) 0.2098(2) 0.39182(19) 0.0333(5) Uani 1 1 d . . . . .
H8A H 0.898579 0.259704 0.412945 0.04 Uiso 1 1 calc R U . . .
H8B H 0.733963 0.255493 0.420805 0.04 Uiso 1 1 calc R U . . .
C9 C 0.7146(3) 0.1857(2) 0.27075(19) 0.0312(5) Uani 1 1 d . . . . .
H9A H 0.725871 0.263418 0.243818 0.037 Uiso 1 1 calc R U . . .
H9B H 0.773793 0.148596 0.241466 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8637(3) 0.0844(2) 0.52784(18) 0.0270(5) Uani 1 1 d . . . . .
C11 C 0.8414(3) -0.0303(2) 0.56553(19) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.755448 -0.101082 0.525968 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9452(3) -0.0372(3) 0.6594(2) 0.0375(6) Uani 1 1 d . . . . .
H12 H 0.928311 -0.113237 0.683276 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0968(3) 0.1715(3) 0.6850(2) 0.0402(6) Uani 1 1 d . . . . .
H13 H 1.185096 0.239727 0.726424 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9983(3) 0.1865(2) 0.5921(2) 0.0358(6) Uani 1 1 d . . . . .
H14 H 1.019742 0.264132 0.571029 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2351(3) 0.4309(2) 0.2301(2) 0.0346(5) Uani 1 1 d . . . . .
C16 C 0.3773(3) 0.5558(2) 0.2328(2) 0.0307(5) Uani 1 1 d . . . . .
C17 C 0.1323(5) 0.2880(3) 0.0078(3) 0.0713(11) Uani 1 1 d . . . . .
H17A H 0.031445 0.29712 -0.005707 0.107 Uiso 1 1 calc R U . . .
H17B H 0.116353 0.213715 -0.034416 0.107 Uiso 1 1 calc R U . . .
H17C H 0.205863 0.357504 -0.01133 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6500(4) 0.4899(4) 0.2409(4) 0.0774(13) Uani 1 1 d . . . . .
H18A H 0.689305 0.534142 0.312387 0.116 Uiso 1 1 calc R U . . .
H18B H 0.738873 0.498234 0.216193 0.116 Uiso 1 1 calc R U . . .
H18C H 0.591461 0.404274 0.241306 0.116 Uiso 1 1 calc R U . . .
B1 B 0.1968(5) 0.4209(3) 0.3419(3) 0.0475(8) Uani 1 1 d . . . . .
H1A H 0.202825 0.338092 0.37689 0.057 Uiso 1 1 calc R U . . .
B2 B 0.0659(4) 0.4549(3) 0.2311(3) 0.0486(8) Uani 1 1 d . . . . .
H2A H -0.059668 0.39258 0.190911 0.058 Uiso 1 1 calc R U . . .
B3 B 0.1864(4) 0.5390(3) 0.1573(3) 0.0406(7) Uani 1 1 d . . . . .
H3 H 0.14098 0.529788 0.069216 0.049 Uiso 1 1 calc R U . . .
B4 B 0.3222(4) 0.6788(3) 0.2377(2) 0.0353(6) Uani 1 1 d . . . . .
H4A H 0.362622 0.762706 0.201552 0.042 Uiso 1 1 calc R U . . .
B5 B 0.4532(4) 0.6427(3) 0.3489(3) 0.0386(7) Uani 1 1 d . . . . .
H5A H 0.583005 0.668014 0.386792 0.046 Uiso 1 1 calc R U . . .
B6 B 0.3332(5) 0.5637(3) 0.4319(3) 0.0477(8) Uani 1 1 d . . . . .
H6BA H 0.373(4) 0.575(3) 0.521(3) 0.057 Uiso 1 1 d . U . . .
H6BB H 0.406(4) 0.522(3) 0.400(3) 0.057 Uiso 1 1 d . U . . .
B7 B 0.1320(4) 0.5403(3) 0.3589(3) 0.0478(8) Uani 1 1 d . . . . .
H7 H 0.047193 0.532849 0.402956 0.057 Uiso 1 1 calc R U . . .
B8 B 0.1263(4) 0.6165(3) 0.2433(3) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.039701 0.660311 0.213119 0.052 Uiso 1 1 calc R U . . .
B9 B 0.2956(4) 0.6828(3) 0.3635(3) 0.0403(7) Uani 1 1 d . . . . .
H9 H 0.320584 0.770826 0.410576 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2659(3) 0.0554(2) -0.08736(17) 0.0407(5) Uani 1 1 d . . . . .
N2 N 0.5449(2) 0.1040(2) 0.23455(16) 0.0323(5) Uani 1 1 d . . . . .
N3 N 0.7611(2) 0.09453(18) 0.43637(15) 0.0300(4) Uani 1 1 d . . . . .
N4 N 1.0707(3) 0.0618(2) 0.71839(18) 0.0382(5) Uani 1 1 d . . . . .
H4B H 1.127(2) 0.0558(3) 0.771(2) 0.046 Uiso 1 1 calc R U . . .
Se2 Se 0.50954(3) 0.55665(3) 0.14585(3) 0.04448(10) Uani 1 1 d . . . . .
Se1 Se 0.21931(4) 0.27949(3) 0.15866(3) 0.04938(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(4) . ?
C1 C2 1.368(4) . ?
C1 H1 0.93 . ?
C2 C3 1.408(4) . ?
C2 H2 0.93 . ?
C3 N2 1.357(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.367(4) . ?
C4 H4 0.93 . ?
C5 N1 1.333(4) . ?
C5 H5 0.93 . ?
C6 N2 1.453(3) . ?
C6 C7 1.504(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 N3 1.462(3) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 N3 1.460(3) . ?
C8 C9 1.510(3) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N2 1.462(3) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 N3 1.345(3) . ?
C10 C14 1.411(3) . ?
C10 C11 1.415(3) . ?
C11 C12 1.359(4) . ?
C11 H11 0.93 . ?
C12 N4 1.335(3) . ?
C12 H12 0.93 . ?
C13 N4 1.335(4) . ?
C13 C14 1.361(4) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.587(3) . ?
C15 B1 1.614(4) . ?
C15 B2 1.720(4) . ?
C15 B3 1.723(4) . ?
C15 Se1 1.922(2) . ?
C16 B5 1.622(4) . ?
C16 B4 1.704(4) . ?
C16 B3 1.718(4) . ?
C16 Se2 1.923(2) . ?
C17 Se1 1.935(4) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 Se2 1.940(4) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
B1 B7 1.750(5) . ?
B1 B2 1.772(6) . ?
B1 B6 1.822(5) . ?
B1 H1A 1.1 . ?
B2 B7 1.751(5) . ?
B2 B8 1.763(5) . ?
B2 B3 1.765(5) . ?
B2 H2A 1.1 . ?
B3 B4 1.748(5) . ?
B3 B8 1.765(4) . ?
B3 H3 1.1 . ?
B4 B9 1.749(4) . ?
B4 B8 1.753(4) . ?
B4 B5 1.788(4) . ?
B4 H4A 1.1 . ?
B5 B9 1.770(4) . ?
B5 B6 1.837(5) . ?
B5 H5A 1.1 . ?
B5 H6BB 1.56(3) . ?
B6 B9 1.769(5) . ?
B6 B7 1.772(6) . ?
B6 H6BA 1.11(3) . ?
B6 H6BB 1.13(3) . ?
B7 B8 1.786(5) . ?
B7 B9 1.811(5) . ?
B7 H7 1.1 . ?
B8 B9 1.794(5) . ?
B8 H8 1.1 . ?
B9 H9 1.1 . ?
N4 H4B 0.76(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
N2 C3 C2 123.1(2) . . ?
N2 C3 C4 121.2(2) . . ?
C2 C3 C4 115.7(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.6(2) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 C7 110.5(2) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C6 110.8(2) . . ?
N3 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 111.2(2) . . ?
N3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
N2 C9 C8 111.5(2) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108 . . ?
N3 C10 C14 122.4(2) . . ?
N3 C10 C11 121.5(2) . . ?
C14 C10 C11 116.1(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N4 C12 C11 121.9(2) . . ?
N4 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
N4 C13 C14 122.1(2) . . ?
N4 C13 H13 119 . . ?
C14 C13 H13 119 . . ?
C13 C14 C10 120.0(2) . . ?
C13 C14 H14 120 . . ?
C10 C14 H14 120 . . ?
C16 C15 B1 112.9(2) . . ?
C16 C15 B2 111.9(2) . . ?
B1 C15 B2 64.1(2) . . ?
C16 C15 B3 62.40(17) . . ?
B1 C15 B3 115.8(2) . . ?
B2 C15 B3 61.69(19) . . ?
C16 C15 Se1 119.42(17) . . ?
B1 C15 Se1 115.14(18) . . ?
B2 C15 Se1 121.02(19) . . ?
B3 C15 Se1 120.76(19) . . ?
C15 C16 B5 112.2(2) . . ?
C15 C16 B4 111.23(19) . . ?
B5 C16 B4 64.98(18) . . ?
C15 C16 B3 62.68(17) . . ?
B5 C16 B3 116.6(2) . . ?
B4 C16 B3 61.42(17) . . ?
C15 C16 Se2 118.92(16) . . ?
B5 C16 Se2 120.60(18) . . ?
B4 C16 Se2 117.17(16) . . ?
B3 C16 Se2 112.46(17) . . ?
Se1 C17 H17A 109.5 . . ?
Se1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Se1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Se2 C18 H18A 109.5 . . ?
Se2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Se2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 B1 B7 105.8(2) . . ?
C15 B1 B2 60.82(19) . . ?
B7 B1 B2 59.6(2) . . ?
C15 B1 B6 106.9(2) . . ?
B7 B1 B6 59.4(2) . . ?
B2 B1 B6 109.0(2) . . ?
C15 B1 H1A 113.9 . . ?
B7 B1 H1A 139.7 . . ?
B2 B1 H1A 136.8 . . ?
B6 B1 H1A 113 . . ?
C15 B2 B7 101.3(2) . . ?
C15 B2 B8 103.8(2) . . ?
B7 B2 B8 61.1(2) . . ?
C15 B2 B3 59.25(17) . . ?
B7 B2 B3 108.2(2) . . ?
B8 B2 B3 60.03(19) . . ?
C15 B2 B1 55.03(18) . . ?
B7 B2 B1 59.6(2) . . ?
B8 B2 B1 107.8(3) . . ?
B3 B2 B1 106.2(2) . . ?
C15 B2 H2A 127.1 . . ?
B7 B2 H2A 122.8 . . ?
B8 B2 H2A 121.7 . . ?
B3 B2 H2A 121.3 . . ?
B1 B2 H2A 123.1 . . ?
C16 B3 C15 54.92(15) . . ?
C16 B3 B4 58.90(16) . . ?
C15 B3 B4 103.0(2) . . ?
C16 B3 B8 103.8(2) . . ?
C15 B3 B8 103.6(2) . . ?
B4 B3 B8 59.88(18) . . ?
C16 B3 B2 103.7(2) . . ?
C15 B3 B2 59.06(18) . . ?
B4 B3 B2 108.1(2) . . ?
B8 B3 B2 59.93(19) . . ?
C16 B3 H3 125.5 . . ?
C15 B3 H3 125.9 . . ?
B4 B3 H3 122.2 . . ?
B8 B3 H3 123.4 . . ?
B2 B3 H3 121.9 . . ?
C16 B4 B3 59.69(17) . . ?
C16 B4 B9 102.2(2) . . ?
B3 B4 B9 109.3(2) . . ?
C16 B4 B8 104.9(2) . . ?
B3 B4 B8 60.54(18) . . ?
B9 B4 B8 61.63(19) . . ?
C16 B4 B5 55.28(16) . . ?
B3 B4 B5 107.0(2) . . ?
B9 B4 B5 60.03(18) . . ?
B8 B4 B5 109.0(2) . . ?
C16 B4 H4A 126.6 . . ?
B3 B4 H4A 120.7 . . ?
B9 B4 H4A 122.2 . . ?
B8 B4 H4A 120.9 . . ?
B5 B4 H4A 122.6 . . ?
C16 B5 B9 104.7(2) . . ?
C16 B5 B4 59.74(17) . . ?
B9 B5 B4 58.89(17) . . ?
C16 B5 B6 106.6(2) . . ?
B9 B5 B6 58.72(18) . . ?
B4 B5 B6 107.3(2) . . ?
C16 B5 H5A 114.5 . . ?
B9 B5 H5A 140 . . ?
B4 B5 H5A 137.8 . . ?
B6 B5 H5A 113.8 . . ?
C16 B5 H6BB 87.6(12) . . ?
B9 B5 H6BB 94.9(12) . . ?
B4 B5 H6BB 125.3(12) . . ?
B6 B5 H6BB 37.9(12) . . ?
H5A B5 H6BB 94.1 . . ?
B9 B6 B7 61.5(2) . . ?
B9 B6 B1 105.3(3) . . ?
B7 B6 B1 58.2(2) . . ?
B9 B6 B5 58.74(18) . . ?
B7 B6 B5 105.8(2) . . ?
B1 B6 B5 101.3(2) . . ?
B9 B6 H6BA 120.7(17) . . ?
B7 B6 H6BA 119.8(17) . . ?
B1 B6 H6BA 125.3(17) . . ?
B5 B6 H6BA 126.5(17) . . ?
B9 B6 H6BB 113.7(17) . . ?
B7 B6 H6BB 122.8(17) . . ?
B1 B6 H6BB 71.5(17) . . ?
B5 B6 H6BB 57.6(17) . . ?
H6BA B6 H6BB 110(2) . . ?
B1 B7 B2 60.8(2) . . ?
B1 B7 B6 62.3(2) . . ?
B2 B7 B6 112.4(2) . . ?
B1 B7 B8 107.8(2) . . ?
B2 B7 B8 59.8(2) . . ?
B6 B7 B8 109.8(2) . . ?
B1 B7 B9 106.6(2) . . ?
B2 B7 B9 107.6(2) . . ?
B6 B7 B9 59.2(2) . . ?
B8 B7 B9 59.83(19) . . ?
B1 B7 H7 121.7 . . ?
B2 B7 H7 120.3 . . ?
B6 B7 H7 119.1 . . ?
B8 B7 H7 121.7 . . ?
B9 B7 H7 123.4 . . ?
B4 B8 B2 108.0(2) . . ?
B4 B8 B3 59.59(17) . . ?
B2 B8 B3 60.04(19) . . ?
B4 B8 B7 107.7(2) . . ?
B2 B8 B7 59.1(2) . . ?
B3 B8 B7 106.7(2) . . ?
B4 B8 B9 59.06(18) . . ?
B2 B8 B9 107.8(2) . . ?
B3 B8 B9 106.5(2) . . ?
B7 B8 B9 60.80(19) . . ?
B4 B8 H8 122 . . ?
B2 B8 H8 121.7 . . ?
B3 B8 H8 122.7 . . ?
B7 B8 H8 122.1 . . ?
B9 B8 H8 122.1 . . ?
B4 B9 B6 112.1(2) . . ?
B4 B9 B5 61.08(17) . . ?
B6 B9 B5 62.54(19) . . ?
B4 B9 B8 59.31(18) . . ?
B6 B9 B8 109.5(2) . . ?
B5 B9 B8 108.0(2) . . ?
B4 B9 B7 106.7(2) . . ?
B6 B9 B7 59.3(2) . . ?
B5 B9 B7 107.0(2) . . ?
B8 B9 B7 59.4(2) . . ?
B4 B9 H9 120.8 . . ?
B6 B9 H9 119 . . ?
B5 B9 H9 121.1 . . ?
B8 B9 H9 122 . . ?
B7 B9 H9 123.7 . . ?
C5 N1 C1 116.2(2) . . ?
C3 N2 C6 123.1(2) . . ?
C3 N2 C9 120.79(19) . . ?
C6 N2 C9 115.92(19) . . ?
C10 N3 C8 123.1(2) . . ?
C10 N3 C7 120.5(2) . . ?
C8 N3 C7 116.09(19) . . ?
C13 N4 C12 119.7(2) . . ?
C13 N4 H4B 120.1 . . ?
C12 N4 H4B 120.1 . . ?
C16 Se2 C18 97.93(15) . . ?
C15 Se1 C17 103.73(14) . . ?

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
N1 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 N2 -179.7(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
N2 C3 C4 C5 -179.6(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
N2 C6 C7 N3 59.3(3) . . . . ?
N3 C8 C9 N2 55.4(3) . . . . ?
N3 C10 C11 C12 -178.6(2) . . . . ?
C14 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 N4 -0.5(4) . . . . ?
N4 C13 C14 C10 0.0(4) . . . . ?
N3 C10 C14 C13 178.9(2) . . . . ?
C11 C10 C14 C13 -0.7(4) . . . . ?
B1 C15 C16 B5 1.3(3) . . . . ?
B2 C15 C16 B5 71.4(3) . . . . ?
B3 C15 C16 B5 109.5(2) . . . . ?
Se1 C15 C16 B5 -138.9(2) . . . . ?
B1 C15 C16 B4 -69.4(3) . . . . ?
B2 C15 C16 B4 0.7(3) . . . . ?
B3 C15 C16 B4 38.9(2) . . . . ?
Se1 C15 C16 B4 150.46(18) . . . . ?
B1 C15 C16 B3 -108.2(3) . . . . ?
B2 C15 C16 B3 -38.1(2) . . . . ?
Se1 C15 C16 B3 111.6(2) . . . . ?
B1 C15 C16 Se2 149.9(2) . . . . ?
B2 C15 C16 Se2 -140.0(2) . . . . ?
B3 C15 C16 Se2 -101.9(2) . . . . ?
Se1 C15 C16 Se2 9.7(3) . . . . ?
C16 C15 B1 B7 63.6(3) . . . . ?
B2 C15 B1 B7 -40.6(2) . . . . ?
B3 C15 B1 B7 -5.7(3) . . . . ?
Se1 C15 B1 B7 -154.5(2) . . . . ?
C16 C15 B1 B2 104.1(2) . . . . ?
B3 C15 B1 B2 34.9(2) . . . . ?
Se1 C15 B1 B2 -113.9(2) . . . . ?
C16 C15 B1 B6 1.4(3) . . . . ?
B2 C15 B1 B6 -102.8(3) . . . . ?
B3 C15 B1 B6 -67.9(3) . . . . ?
Se1 C15 B1 B6 143.4(2) . . . . ?
C16 C15 B2 B7 -66.2(3) . . . . ?
B1 C15 B2 B7 39.6(2) . . . . ?
B3 C15 B2 B7 -104.6(3) . . . . ?
Se1 C15 B2 B7 144.7(2) . . . . ?
C16 C15 B2 B8 -3.5(3) . . . . ?
B1 C15 B2 B8 102.3(3) . . . . ?
B3 C15 B2 B8 -41.9(2) . . . . ?
Se1 C15 B2 B8 -152.6(2) . . . . ?
C16 C15 B2 B3 38.4(2) . . . . ?
B1 C15 B2 B3 144.2(2) . . . . ?
Se1 C15 B2 B3 -110.7(2) . . . . ?
C16 C15 B2 B1 -105.8(2) . . . . ?
B3 C15 B2 B1 -144.2(2) . . . . ?
Se1 C15 B2 B1 105.0(2) . . . . ?
B7 B1 B2 C15 133.5(2) . . . . ?
B6 B1 B2 C15 99.2(2) . . . . ?
C15 B1 B2 B7 -133.5(2) . . . . ?
B6 B1 B2 B7 -34.3(2) . . . . ?
C15 B1 B2 B8 -94.6(2) . . . . ?
B7 B1 B2 B8 38.9(2) . . . . ?
B6 B1 B2 B8 4.6(3) . . . . ?
C15 B1 B2 B3 -31.5(2) . . . . ?
B7 B1 B2 B3 102.0(3) . . . . ?
B6 B1 B2 B3 67.6(3) . . . . ?
B5 C16 B3 C15 -102.5(2) . . . . ?
B4 C16 B3 C15 -138.2(2) . . . . ?
Se2 C16 B3 C15 112.05(19) . . . . ?
C15 C16 B3 B4 138.2(2) . . . . ?
B5 C16 B3 B4 35.7(2) . . . . ?
Se2 C16 B3 B4 -109.73(18) . . . . ?
C15 C16 B3 B8 97.0(2) . . . . ?
B5 C16 B3 B8 -5.5(3) . . . . ?
B4 C16 B3 B8 -41.2(2) . . . . ?
Se2 C16 B3 B8 -150.94(18) . . . . ?
C15 C16 B3 B2 35.1(2) . . . . ?
B5 C16 B3 B2 -67.4(3) . . . . ?
B4 C16 B3 B2 -103.1(2) . . . . ?
Se2 C16 B3 B2 147.16(18) . . . . ?
B1 C15 B3 C16 103.6(3) . . . . ?
B2 C15 B3 C16 139.4(2) . . . . ?
Se1 C15 B3 C16 -109.5(2) . . . . ?
C16 C15 B3 B4 -35.85(18) . . . . ?
B1 C15 B3 B4 67.7(3) . . . . ?
B2 C15 B3 B4 103.5(2) . . . . ?
Se1 C15 B3 B4 -145.35(18) . . . . ?
C16 C15 B3 B8 -97.6(2) . . . . ?
B1 C15 B3 B8 6.0(3) . . . . ?
B2 C15 B3 B8 41.8(2) . . . . ?
Se1 C15 B3 B8 152.94(19) . . . . ?
C16 C15 B3 B2 -139.4(2) . . . . ?
B1 C15 B3 B2 -35.8(3) . . . . ?
Se1 C15 B3 B2 111.1(2) . . . . ?
C15 B2 B3 C16 -33.27(19) . . . . ?
B7 B2 B3 C16 59.3(3) . . . . ?
B8 B2 B3 C16 98.2(2) . . . . ?
B1 B2 B3 C16 -3.4(3) . . . . ?
B7 B2 B3 C15 92.5(3) . . . . ?
B8 B2 B3 C15 131.5(2) . . . . ?
B1 B2 B3 C15 29.9(2) . . . . ?
C15 B2 B3 B4 -94.6(2) . . . . ?
B7 B2 B3 B4 -2.1(3) . . . . ?
B8 B2 B3 B4 36.9(2) . . . . ?
B1 B2 B3 B4 -64.7(3) . . . . ?
C15 B2 B3 B8 -131.5(2) . . . . ?
B7 B2 B3 B8 -39.0(2) . . . . ?
B1 B2 B3 B8 -101.6(3) . . . . ?
C15 C16 B4 B3 -39.4(2) . . . . ?
B5 C16 B4 B3 -144.9(2) . . . . ?
Se2 C16 B4 B3 102.1(2) . . . . ?
C15 C16 B4 B9 65.9(3) . . . . ?
B5 C16 B4 B9 -39.5(2) . . . . ?
B3 C16 B4 B9 105.3(2) . . . . ?
Se2 C16 B4 B9 -152.58(18) . . . . ?
C15 C16 B4 B8 2.4(3) . . . . ?
B5 C16 B4 B8 -103.1(2) . . . . ?
B3 C16 B4 B8 41.8(2) . . . . ?
Se2 C16 B4 B8 143.87(19) . . . . ?
C15 C16 B4 B5 105.4(2) . . . . ?
B3 C16 B4 B5 144.9(2) . . . . ?
Se2 C16 B4 B5 -113.1(2) . . . . ?
C15 B3 B4 C16 34.04(17) . . . . ?
B8 B3 B4 C16 132.3(2) . . . . ?
B2 B3 B4 C16 95.4(2) . . . . ?
C16 B3 B4 B9 -93.1(2) . . . . ?
C15 B3 B4 B9 -59.1(3) . . . . ?
B8 B3 B4 B9 39.2(2) . . . . ?
B2 B3 B4 B9 2.2(3) . . . . ?
C16 B3 B4 B8 -132.3(2) . . . . ?
C15 B3 B4 B8 -98.3(2) . . . . ?
B2 B3 B4 B8 -36.9(2) . . . . ?
C16 B3 B4 B5 -29.66(19) . . . . ?
C15 B3 B4 B5 4.4(3) . . . . ?
B8 B3 B4 B5 102.6(2) . . . . ?
B2 B3 B4 B5 65.7(3) . . . . ?
C15 C16 B5 B9 -64.5(3) . . . . ?
B4 C16 B5 B9 39.5(2) . . . . ?
B3 C16 B5 B9 5.0(3) . . . . ?
Se2 C16 B5 B9 147.49(18) . . . . ?
C15 C16 B5 B4 -104.0(2) . . . . ?
B3 C16 B5 B4 -34.4(2) . . . . ?
Se2 C16 B5 B4 108.0(2) . . . . ?
C15 C16 B5 B6 -3.3(3) . . . . ?
B4 C16 B5 B6 100.7(2) . . . . ?
B3 C16 B5 B6 66.2(3) . . . . ?
Se2 C16 B5 B6 -151.31(19) . . . . ?
B3 B4 B5 C16 31.3(2) . . . . ?
B9 B4 B5 C16 134.1(2) . . . . ?
B8 B4 B5 C16 95.3(2) . . . . ?
C16 B4 B5 B9 -134.1(2) . . . . ?
B3 B4 B5 B9 -102.8(2) . . . . ?
B8 B4 B5 B9 -38.8(2) . . . . ?
C16 B4 B5 B6 -99.5(2) . . . . ?
B3 B4 B5 B6 -68.2(3) . . . . ?
B9 B4 B5 B6 34.6(2) . . . . ?
B8 B4 B5 B6 -4.2(3) . . . . ?
C15 B1 B6 B9 57.3(3) . . . . ?
B7 B1 B6 B9 -41.3(2) . . . . ?
B2 B1 B6 B9 -6.9(3) . . . . ?
C15 B1 B6 B7 98.7(3) . . . . ?
B2 B1 B6 B7 34.4(2) . . . . ?
C15 B1 B6 B5 -3.1(3) . . . . ?
B7 B1 B6 B5 -101.7(2) . . . . ?
B2 B1 B6 B5 -67.3(3) . . . . ?
C16 B5 B6 B9 -97.4(2) . . . . ?
B4 B5 B6 B9 -34.7(2) . . . . ?
C16 B5 B6 B7 -56.2(3) . . . . ?
B9 B5 B6 B7 41.3(2) . . . . ?
B4 B5 B6 B7 6.6(3) . . . . ?
C16 B5 B6 B1 3.8(3) . . . . ?
B9 B5 B6 B1 101.2(3) . . . . ?
B4 B5 B6 B1 66.5(3) . . . . ?
C15 B1 B7 B2 41.2(2) . . . . ?
B6 B1 B7 B2 141.8(2) . . . . ?
C15 B1 B7 B6 -100.6(3) . . . . ?
B2 B1 B7 B6 -141.8(2) . . . . ?
C15 B1 B7 B8 2.8(3) . . . . ?
B2 B1 B7 B8 -38.3(2) . . . . ?
B6 B1 B7 B8 103.4(3) . . . . ?
C15 B1 B7 B9 -60.1(3) . . . . ?
B2 B1 B7 B9 -101.3(3) . . . . ?
B6 B1 B7 B9 40.5(2) . . . . ?
C15 B2 B7 B1 -37.3(2) . . . . ?
B8 B2 B7 B1 -136.9(2) . . . . ?
B3 B2 B7 B1 -98.4(3) . . . . ?
C15 B2 B7 B6 -1.0(3) . . . . ?
B8 B2 B7 B6 -100.6(3) . . . . ?
B3 B2 B7 B6 -62.1(3) . . . . ?
B1 B2 B7 B6 36.4(2) . . . . ?
C15 B2 B7 B8 99.6(2) . . . . ?
B3 B2 B7 B8 38.5(2) . . . . ?
B1 B2 B7 B8 136.9(2) . . . . ?
C15 B2 B7 B9 62.2(3) . . . . ?
B8 B2 B7 B9 -37.4(2) . . . . ?
B3 B2 B7 B9 1.1(3) . . . . ?
B1 B2 B7 B9 99.6(3) . . . . ?
B9 B6 B7 B1 133.6(2) . . . . ?
B5 B6 B7 B1 93.6(2) . . . . ?
B9 B6 B7 B2 97.8(3) . . . . ?
B1 B6 B7 B2 -35.8(2) . . . . ?
B5 B6 B7 B2 57.9(3) . . . . ?
B9 B6 B7 B8 33.3(2) . . . . ?
B1 B6 B7 B8 -100.3(3) . . . . ?
B5 B6 B7 B8 -6.7(3) . . . . ?
B1 B6 B7 B9 -133.6(2) . . . . ?
B5 B6 B7 B9 -39.9(2) . . . . ?
C16 B4 B8 B2 -4.4(3) . . . . ?
B3 B4 B8 B2 36.9(2) . . . . ?
B9 B4 B8 B2 -100.4(3) . . . . ?
B5 B4 B8 B2 -62.3(3) . . . . ?
C16 B4 B8 B3 -41.4(2) . . . . ?
B9 B4 B8 B3 -137.3(2) . . . . ?
B5 B4 B8 B3 -99.2(2) . . . . ?
C16 B4 B8 B7 58.0(3) . . . . ?
B3 B4 B8 B7 99.3(3) . . . . ?
B9 B4 B8 B7 -38.0(2) . . . . ?
B5 B4 B8 B7 0.1(3) . . . . ?
C16 B4 B8 B9 96.0(2) . . . . ?
B3 B4 B8 B9 137.3(2) . . . . ?
B5 B4 B8 B9 38.1(2) . . . . ?
C15 B2 B8 B4 4.8(3) . . . . ?
B7 B2 B8 B4 100.2(3) . . . . ?
B3 B2 B8 B4 -36.7(2) . . . . ?
B1 B2 B8 B4 62.0(3) . . . . ?
C15 B2 B8 B3 41.5(2) . . . . ?
B7 B2 B8 B3 137.0(2) . . . . ?
B1 B2 B8 B3 98.7(2) . . . . ?
C15 B2 B8 B7 -95.5(3) . . . . ?
B3 B2 B8 B7 -137.0(2) . . . . ?
B1 B2 B8 B7 -38.2(2) . . . . ?
C15 B2 B8 B9 -57.6(3) . . . . ?
B7 B2 B8 B9 37.8(2) . . . . ?
B3 B2 B8 B9 -99.1(2) . . . . ?
B1 B2 B8 B9 -0.4(3) . . . . ?
C16 B3 B8 B4 40.7(2) . . . . ?
C15 B3 B8 B4 97.4(2) . . . . ?
B2 B3 B8 B4 138.7(3) . . . . ?
C16 B3 B8 B2 -98.0(2) . . . . ?
C15 B3 B8 B2 -41.4(2) . . . . ?
B4 B3 B8 B2 -138.7(3) . . . . ?
C16 B3 B8 B7 -60.3(3) . . . . ?
C15 B3 B8 B7 -3.7(3) . . . . ?
B4 B3 B8 B7 -101.0(3) . . . . ?
B2 B3 B8 B7 37.7(2) . . . . ?
C16 B3 B8 B9 3.4(3) . . . . ?
C15 B3 B8 B9 60.1(3) . . . . ?
B4 B3 B8 B9 -37.3(2) . . . . ?
B2 B3 B8 B9 101.4(3) . . . . ?
B1 B7 B8 B4 -62.0(3) . . . . ?
B2 B7 B8 B4 -100.8(2) . . . . ?
B6 B7 B8 B4 4.2(3) . . . . ?
B9 B7 B8 B4 37.2(2) . . . . ?
B1 B7 B8 B2 38.8(2) . . . . ?
B6 B7 B8 B2 105.0(3) . . . . ?
B9 B7 B8 B2 138.0(2) . . . . ?
B1 B7 B8 B3 0.7(3) . . . . ?
B2 B7 B8 B3 -38.1(2) . . . . ?
B6 B7 B8 B3 66.9(3) . . . . ?
B9 B7 B8 B3 99.9(2) . . . . ?
B1 B7 B8 B9 -99.2(3) . . . . ?
B2 B7 B8 B9 -138.0(2) . . . . ?
B6 B7 B8 B9 -33.0(2) . . . . ?
C16 B4 B9 B6 -0.3(3) . . . . ?
B3 B4 B9 B6 61.5(3) . . . . ?
B8 B4 B9 B6 100.2(3) . . . . ?
B5 B4 B9 B6 -37.5(2) . . . . ?
C16 B4 B9 B5 37.14(19) . . . . ?
B3 B4 B9 B5 99.0(2) . . . . ?
B8 B4 B9 B5 137.7(2) . . . . ?
C16 B4 B9 B8 -100.5(2) . . . . ?
B3 B4 B9 B8 -38.7(2) . . . . ?
B5 B4 B9 B8 -137.7(2) . . . . ?
C16 B4 B9 B7 -63.4(3) . . . . ?
B3 B4 B9 B7 -1.5(3) . . . . ?
B8 B4 B9 B7 37.2(2) . . . . ?
B5 B4 B9 B7 -100.5(2) . . . . ?
B7 B6 B9 B4 -96.9(3) . . . . ?
B1 B6 B9 B4 -57.2(3) . . . . ?
B5 B6 B9 B4 36.9(2) . . . . ?
B7 B6 B9 B5 -133.7(2) . . . . ?
B1 B6 B9 B5 -94.0(2) . . . . ?
B7 B6 B9 B8 -33.0(2) . . . . ?
B1 B6 B9 B8 6.7(3) . . . . ?
B5 B6 B9 B8 100.7(2) . . . . ?
B1 B6 B9 B7 39.7(2) . . . . ?
B5 B6 B9 B7 133.7(2) . . . . ?
C16 B5 B9 B4 -39.9(2) . . . . ?
B6 B5 B9 B4 -140.6(2) . . . . ?
C16 B5 B9 B6 100.7(2) . . . . ?
B4 B5 B9 B6 140.6(2) . . . . ?
C16 B5 B9 B8 -2.4(3) . . . . ?
B4 B5 B9 B8 37.5(2) . . . . ?
B6 B5 B9 B8 -103.1(3) . . . . ?
C16 B5 B9 B7 60.2(3) . . . . ?
B4 B5 B9 B7 100.1(3) . . . . ?
B6 B5 B9 B7 -40.5(2) . . . . ?
B2 B8 B9 B4 100.7(2) . . . . ?
B3 B8 B9 B4 37.5(2) . . . . ?
B7 B8 B9 B4 137.8(2) . . . . ?
B4 B8 B9 B6 -104.8(2) . . . . ?
B2 B8 B9 B6 -4.1(3) . . . . ?
B3 B8 B9 B6 -67.2(3) . . . . ?
B7 B8 B9 B6 33.0(2) . . . . ?
B4 B8 B9 B5 -38.3(2) . . . . ?
B2 B8 B9 B5 62.4(3) . . . . ?
B3 B8 B9 B5 -0.8(3) . . . . ?
B7 B8 B9 B5 99.5(2) . . . . ?
B4 B8 B9 B7 -137.8(2) . . . . ?
B2 B8 B9 B7 -37.1(2) . . . . ?
B3 B8 B9 B7 -100.2(2) . . . . ?
B1 B7 B9 B4 64.2(3) . . . . ?
B2 B7 B9 B4 0.2(3) . . . . ?
B6 B7 B9 B4 106.2(2) . . . . ?
B8 B7 B9 B4 -37.1(2) . . . . ?
B1 B7 B9 B6 -42.0(2) . . . . ?
B2 B7 B9 B6 -106.0(3) . . . . ?
B8 B7 B9 B6 -143.4(2) . . . . ?
B1 B7 B9 B5 0.0(3) . . . . ?
B2 B7 B9 B5 -63.9(3) . . . . ?
B6 B7 B9 B5 42.1(2) . . . . ?
B8 B7 B9 B5 -101.3(2) . . . . ?
B1 B7 B9 B8 101.3(3) . . . . ?
B2 B7 B9 B8 37.3(2) . . . . ?
B6 B7 B9 B8 143.4(2) . . . . ?
C4 C5 N1 C1 0.6(4) . . . . ?
C2 C1 N1 C5 0.1(4) . . . . ?
C2 C3 N2 C6 3.0(4) . . . . ?
C4 C3 N2 C6 -177.1(3) . . . . ?
C2 C3 N2 C9 178.2(2) . . . . ?
C4 C3 N2 C9 -1.9(4) . . . . ?
C7 C6 N2 C3 134.9(3) . . . . ?
C7 C6 N2 C9 -40.5(3) . . . . ?
C8 C9 N2 C3 168.9(2) . . . . ?
C8 C9 N2 C6 -15.5(3) . . . . ?
C14 C10 N3 C8 3.9(4) . . . . ?
C11 C10 N3 C8 -176.6(2) . . . . ?
C14 C10 N3 C7 -169.9(2) . . . . ?
C11 C10 N3 C7 9.6(4) . . . . ?
C9 C8 N3 C10 149.4(2) . . . . ?
C9 C8 N3 C7 -36.5(3) . . . . ?
C6 C7 N3 C10 154.9(2) . . . . ?
C6 C7 N3 C8 -19.3(3) . . . . ?
C14 C13 N4 C12 0.5(4) . . . . ?
C11 C12 N4 C13 -0.2(4) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2284099'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2020-11-12T16:57:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C18 H32 B10 N4 Te2'
_chemical_formula_moiety         'C14 H16 N4, C4 H16 B10 Te2'
_chemical_formula_weight         667.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.1541(12)
_cell_length_b                   22.026(3)
_cell_length_c                   8.3513(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.634(4)
_cell_angle_gamma                90
_cell_volume                     1363.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    1237
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      18.99
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.979

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6447  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8647                          #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.118543
_diffrn_orient_matrix_ub_12      -0.021486
_diffrn_orient_matrix_ub_13      0.055839
_diffrn_orient_matrix_ub_21      -0.059729
_diffrn_orient_matrix_ub_22      -0.038917
_diffrn_orient_matrix_ub_23      -0.055812
_diffrn_orient_matrix_ub_31      0.024133
_diffrn_orient_matrix_ub_32      0.00922
_diffrn_orient_matrix_ub_33      -0.105452
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.1553
_diffrn_reflns_number            9902
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             3224
_reflns_number_gt                1531
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3224
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.133

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3018(9) 0.2897(3) 0.6713(9) 0.0361(18) Uani 1 1 d . . . . .
C2 C 0.2465(11) 0.3659(4) 0.3397(11) 0.075(3) Uani 1 1 d . . . . .
H2A H 0.1399 0.3455 0.3333 0.112 Uiso 1 1 calc R U . . .
H2B H 0.2685 0.3553 0.2388 0.112 Uiso 1 1 calc R U . . .
H2C H 0.2299 0.409 0.3417 0.112 Uiso 1 1 calc R U . . .
C3 C 0.6760(11) 0.3736(4) 0.2786(12) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.6459 0.3327 0.2698 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7587(11) 0.3935(4) 0.1804(11) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.7816 0.3669 0.1058 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8110(10) 0.4545(4) 0.1897(9) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.7688(11) 0.4899(4) 0.3041(11) 0.064(3) Uani 1 1 d . . . . .
H6 H 0.7997 0.5309 0.3178 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6819(12) 0.4649(4) 0.3969(12) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.6554 0.4902 0.4719 0.086 Uiso 1 1 calc R U . . .
C8 C 0.8803(11) 0.4513(4) -0.0690(10) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.7752 0.4708 -0.158 0.068 Uiso 1 1 calc R U . . .
H8B H 0.8542 0.4082 -0.0708 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9612(11) 0.5401(3) 0.1158(10) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.9926 0.5544 0.2349 0.066 Uiso 1 1 calc R U . . .
H9B H 0.8595 0.5638 0.0365 0.066 Uiso 1 1 calc R U . . .
B1 B 0.4202(17) 0.25 0.8622(15) 0.036(3) Uani 1 2 d S T P . .
H1 H 0.5685 0.25 0.9271 0.043 Uiso 1 2 calc R U P . .
B2 B 0.2911(12) 0.3152(4) 0.8601(11) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.3544 0.3574 0.9278 0.046 Uiso 1 1 calc R U . . .
B3 B 0.0997(12) 0.3149(4) 0.6552(12) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.0366 0.3571 0.5872 0.052 Uiso 1 1 calc R U . . .
B4 B 0.1158(16) 0.25 0.5371(17) 0.044(3) Uani 1 2 d S T P . .
H4A H 0.0673 0.25 0.3929 0.053 Uiso 1 2 calc R U P . .
B5 B 0.0805(13) 0.2907(4) 0.8473(12) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.0052 0.3173 0.906 0.061 Uiso 1 1 calc R U . . .
B6 B -0.0311(18) 0.25 0.6485(19) 0.055(4) Uani 1 2 d S T P . .
H6A H -0.179 0.25 0.5776 0.066 Uiso 1 2 calc R U P . .
B7 B 0.2829(18) 0.25 0.9812(17) 0.049(4) Uani 1 2 d S T P . .
H7A H 0.3398 0.25 1.126 0.058 Uiso 1 2 calc R U P . .
N1 N 0.6325(9) 0.4071(4) 0.3880(9) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.9107(8) 0.4758(3) 0.1028(7) 0.0415(16) Uani 1 1 d . . . . .
Te1 Te 0.46635(7) 0.33950(2) 0.56855(7) 0.0480(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B3 1.690(10) . ?
C1 B4 1.705(12) . ?
C1 B2 1.710(10) . ?
C1 B1 1.720(12) . ?
C1 C1 1.750(13) 4_565 ?
C1 Te1 2.167(6) . ?
C2 Te1 2.085(8) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 N1 1.332(10) . ?
C3 C4 1.334(10) . ?
C3 H3 0.93 . ?
C4 C5 1.401(10) . ?
C4 H4 0.93 . ?
C5 N2 1.378(8) . ?
C5 C6 1.384(10) . ?
C6 C7 1.365(10) . ?
C6 H6 0.93 . ?
C7 N1 1.329(10) . ?
C7 H7 0.93 . ?
C8 N2 1.454(9) . ?
C8 C9 1.510(9) 3_765 ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N2 1.467(9) . ?
C9 C8 1.510(9) 3_765 ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
B1 C1 1.720(12) 4_565 ?
B1 B2 1.776(10) 4_565 ?
B1 B2 1.776(10) . ?
B1 B7 1.780(15) . ?
B1 H1 1.1 . ?
B2 B5 1.759(12) . ?
B2 B3 1.771(13) . ?
B2 B7 1.773(11) . ?
B2 H2 1.1 . ?
B3 B5 1.758(12) . ?
B3 B6 1.770(11) . ?
B3 B4 1.772(11) . ?
B3 H3A 1.1 . ?
B4 C1 1.705(12) 4_565 ?
B4 B3 1.772(11) 4_565 ?
B4 B6 1.796(15) . ?
B4 H4A 1.1 . ?
B5 B6 1.770(15) . ?
B5 B5 1.795(18) 4_565 ?
B5 B7 1.800(14) . ?
B5 H5 1.1 . ?
B6 B3 1.770(11) 4_565 ?
B6 B5 1.770(15) 4_565 ?
B6 H6A 1.1 . ?
B7 B2 1.773(11) 4_565 ?
B7 B5 1.800(14) 4_565 ?
B7 H7A 1.1 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B3 C1 B4 62.9(5) . . ?
B3 C1 B2 62.8(5) . . ?
B4 C1 B2 113.6(6) . . ?
B3 C1 B1 113.1(6) . . ?
B4 C1 B1 110.5(6) . . ?
B2 C1 B1 62.4(4) . . ?
B3 C1 C1 109.1(4) . 4_565 ?
B4 C1 C1 59.1(3) . 4_565 ?
B2 C1 C1 109.1(4) . 4_565 ?
B1 C1 C1 59.4(3) . 4_565 ?
B3 C1 Te1 123.2(5) . . ?
B4 C1 Te1 121.9(5) . . ?
B2 C1 Te1 118.5(5) . . ?
B1 C1 Te1 115.1(5) . . ?
C1 C1 Te1 120.38(17) 4_565 . ?
Te1 C2 H2A 109.5 . . ?
Te1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Te1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 126.0(8) . . ?
N1 C3 H3 117 . . ?
C4 C3 H3 117 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
N2 C5 C6 122.8(7) . . ?
N2 C5 C4 122.0(7) . . ?
C6 C5 C4 114.9(7) . . ?
C7 C6 C5 120.1(8) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
N1 C7 C6 125.0(8) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N2 C8 C9 113.4(6) . 3_765 ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 3_765 . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 3_765 . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C8 110.2(6) . 3_765 ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 3_765 . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 3_765 . ?
H9A C9 H9B 108.1 . . ?
C1 B1 C1 61.2(6) 4_565 . ?
C1 B1 B2 58.5(4) 4_565 4_565 ?
C1 B1 B2 107.5(7) . 4_565 ?
C1 B1 B2 107.5(7) 4_565 . ?
C1 B1 B2 58.5(4) . . ?
B2 B1 B2 107.8(8) 4_565 . ?
C1 B1 B7 106.1(7) 4_565 . ?
C1 B1 B7 106.1(7) . . ?
B2 B1 B7 59.8(4) 4_565 . ?
B2 B1 B7 59.8(4) . . ?
C1 B1 H1 122.3 4_565 . ?
C1 B1 H1 122.3 . . ?
B2 B1 H1 122 4_565 . ?
B2 B1 H1 122 . . ?
B7 B1 H1 122.9 . . ?
C1 B2 B5 105.5(6) . . ?
C1 B2 B3 58.1(4) . . ?
B5 B2 B3 59.7(5) . . ?
C1 B2 B7 106.8(6) . . ?
B5 B2 B7 61.3(6) . . ?
B3 B2 B7 108.7(7) . . ?
C1 B2 B1 59.1(5) . . ?
B5 B2 B1 108.3(6) . . ?
B3 B2 B1 106.7(6) . . ?
B7 B2 B1 60.2(5) . . ?
C1 B2 H2 123.9 . . ?
B5 B2 H2 121.8 . . ?
B3 B2 H2 122.4 . . ?
B7 B2 H2 120.9 . . ?
B1 B2 H2 122 . . ?
C1 B3 B5 106.5(6) . . ?
C1 B3 B6 107.0(6) . . ?
B5 B3 B6 60.2(6) . . ?
C1 B3 B2 59.2(4) . . ?
B5 B3 B2 59.8(5) . . ?
B6 B3 B2 108.1(7) . . ?
C1 B3 B4 58.9(5) . . ?
B5 B3 B4 108.6(6) . . ?
B6 B3 B4 60.9(5) . . ?
B2 B3 B4 107.5(7) . . ?
C1 B3 H3A 123.3 . . ?
B5 B3 H3A 121.8 . . ?
B6 B3 H3A 121.4 . . ?
B2 B3 H3A 122 . . ?
B4 B3 H3A 121.4 . . ?
C1 B4 C1 61.8(6) 4_565 . ?
C1 B4 B3 107.5(8) 4_565 . ?
C1 B4 B3 58.1(4) . . ?
C1 B4 B3 58.1(4) 4_565 4_565 ?
C1 B4 B3 107.5(8) . 4_565 ?
B3 B4 B3 107.5(9) . 4_565 ?
C1 B4 B6 105.2(8) 4_565 . ?
C1 B4 B6 105.2(8) . . ?
B3 B4 B6 59.5(4) . . ?
B3 B4 B6 59.5(4) 4_565 . ?
C1 B4 H4A 122.3 4_565 . ?
C1 B4 H4A 122.3 . . ?
B3 B4 H4A 122.2 . . ?
B3 B4 H4A 122.2 4_565 . ?
B6 B4 H4A 123.7 . . ?
B3 B5 B2 60.5(5) . . ?
B3 B5 B6 60.2(5) . . ?
B2 B5 B6 108.6(7) . . ?
B3 B5 B5 107.6(4) . 4_565 ?
B2 B5 B5 107.8(4) . 4_565 ?
B6 B5 B5 59.5(4) . 4_565 ?
B3 B5 B7 108.1(7) . . ?
B2 B5 B7 59.7(5) . . ?
B6 B5 B7 108.0(6) . . ?
B5 B5 B7 60.1(4) 4_565 . ?
B3 B5 H5 121.6 . . ?
B2 B5 H5 121.5 . . ?
B6 B5 H5 121.6 . . ?
B5 B5 H5 122.1 4_565 . ?
B7 B5 H5 121.7 . . ?
B3 B6 B3 107.7(8) . 4_565 ?
B3 B6 B5 108.2(8) . 4_565 ?
B3 B6 B5 59.6(5) 4_565 4_565 ?
B3 B6 B5 59.6(5) . . ?
B3 B6 B5 108.2(8) 4_565 . ?
B5 B6 B5 60.9(8) 4_565 . ?
B3 B6 B4 59.6(4) . . ?
B3 B6 B4 59.6(4) 4_565 . ?
B5 B6 B4 107.0(8) 4_565 . ?
B5 B6 B4 107.0(8) . . ?
B3 B6 H6A 121.9 . . ?
B3 B6 H6A 121.9 4_565 . ?
B5 B6 H6A 121.6 4_565 . ?
B5 B6 H6A 121.6 . . ?
B4 B6 H6A 122.6 . . ?
B2 B7 B2 108.1(8) 4_565 . ?
B2 B7 B1 60.0(4) 4_565 . ?
B2 B7 B1 60.0(4) . . ?
B2 B7 B5 107.0(8) 4_565 . ?
B2 B7 B5 59.0(5) . . ?
B1 B7 B5 106.3(7) . . ?
B2 B7 B5 59.0(5) 4_565 4_565 ?
B2 B7 B5 107.0(8) . 4_565 ?
B1 B7 B5 106.3(7) . 4_565 ?
B5 B7 B5 59.8(7) . 4_565 ?
B2 B7 H7A 121.9 4_565 . ?
B2 B7 H7A 121.9 . . ?
B1 B7 H7A 122.6 . . ?
B5 B7 H7A 122.7 . . ?
B5 B7 H7A 122.7 4_565 . ?
C7 N1 C3 114.0(7) . . ?
C5 N2 C8 119.8(6) . . ?
C5 N2 C9 119.9(6) . . ?
C8 N2 C9 111.0(6) . . ?
C2 Te1 C1 93.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 1.2(14) . . . . ?
C3 C4 C5 N2 174.1(8) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
N2 C5 C6 C7 -174.8(8) . . . . ?
C4 C5 C6 C7 -0.3(12) . . . . ?
C5 C6 C7 N1 0.3(15) . . . . ?
B3 C1 B1 C1 99.3(5) . . . 4_565 ?
B4 C1 B1 C1 31.0(6) . . . 4_565 ?
B2 C1 B1 C1 137.6(5) . . . 4_565 ?
Te1 C1 B1 C1 -111.8(3) . . . 4_565 ?
B3 C1 B1 B2 62.3(7) . . . 4_565 ?
B4 C1 B1 B2 -6.1(8) . . . 4_565 ?
B2 C1 B1 B2 100.6(8) . . . 4_565 ?
C1 C1 B1 B2 -37.1(4) 4_565 . . 4_565 ?
Te1 C1 B1 B2 -148.9(5) . . . 4_565 ?
B3 C1 B1 B2 -38.3(6) . . . . ?
B4 C1 B1 B2 -106.7(6) . . . . ?
C1 C1 B1 B2 -137.6(5) 4_565 . . . ?
Te1 C1 B1 B2 110.5(5) . . . . ?
B3 C1 B1 B7 -0.5(7) . . . . ?
B4 C1 B1 B7 -68.9(6) . . . . ?
B2 C1 B1 B7 37.8(5) . . . . ?
C1 C1 B1 B7 -99.8(5) 4_565 . . . ?
Te1 C1 B1 B7 148.3(4) . . . . ?
B3 C1 B2 B5 37.8(6) . . . . ?
B4 C1 B2 B5 -0.6(8) . . . . ?
B1 C1 B2 B5 -102.3(7) . . . . ?
C1 C1 B2 B5 -64.4(5) 4_565 . . . ?
Te1 C1 B2 B5 152.7(5) . . . . ?
B4 C1 B2 B3 -38.4(5) . . . . ?
B1 C1 B2 B3 -140.1(6) . . . . ?
C1 C1 B2 B3 -102.2(4) 4_565 . . . ?
Te1 C1 B2 B3 114.9(5) . . . . ?
B3 C1 B2 B7 101.9(7) . . . . ?
B4 C1 B2 B7 63.5(8) . . . . ?
B1 C1 B2 B7 -38.2(7) . . . . ?
C1 C1 B2 B7 -0.3(7) 4_565 . . . ?
Te1 C1 B2 B7 -143.2(6) . . . . ?
B3 C1 B2 B1 140.1(6) . . . . ?
B4 C1 B2 B1 101.7(6) . . . . ?
C1 C1 B2 B1 37.9(5) 4_565 . . . ?
Te1 C1 B2 B1 -105.0(6) . . . . ?
C1 B1 B2 C1 -38.2(5) 4_565 . . . ?
B2 B1 B2 C1 -100.0(7) 4_565 . . . ?
B7 B1 B2 C1 -137.0(8) . . . . ?
C1 B1 B2 B5 59.3(7) 4_565 . . . ?
C1 B1 B2 B5 97.5(6) . . . . ?
B2 B1 B2 B5 -2.4(10) 4_565 . . . ?
B7 B1 B2 B5 -39.5(7) . . . . ?
C1 B1 B2 B3 -3.6(8) 4_565 . . . ?
C1 B1 B2 B3 34.6(5) . . . . ?
B2 B1 B2 B3 -65.4(8) 4_565 . . . ?
B7 B1 B2 B3 -102.4(7) . . . . ?
C1 B1 B2 B7 98.8(7) 4_565 . . . ?
C1 B1 B2 B7 137.0(8) . . . . ?
B2 B1 B2 B7 37.0(8) 4_565 . . . ?
B4 C1 B3 B5 102.2(7) . . . . ?
B2 C1 B3 B5 -38.1(6) . . . . ?
B1 C1 B3 B5 0.1(8) . . . . ?
C1 C1 B3 B5 64.1(6) 4_565 . . . ?
Te1 C1 B3 B5 -145.9(5) . . . . ?
B4 C1 B3 B6 39.0(7) . . . . ?
B2 C1 B3 B6 -101.3(8) . . . . ?
B1 C1 B3 B6 -63.1(8) . . . . ?
C1 C1 B3 B6 1.0(7) 4_565 . . . ?
Te1 C1 B3 B6 151.0(6) . . . . ?
B4 C1 B3 B2 140.2(6) . . . . ?
B1 C1 B3 B2 38.2(5) . . . . ?
C1 C1 B3 B2 102.2(4) 4_565 . . . ?
Te1 C1 B3 B2 -107.8(6) . . . . ?
B2 C1 B3 B4 -140.2(6) . . . . ?
B1 C1 B3 B4 -102.1(6) . . . . ?
C1 C1 B3 B4 -38.0(5) 4_565 . . . ?
Te1 C1 B3 B4 112.0(6) . . . . ?
B5 B2 B3 C1 -136.8(6) . . . . ?
B7 B2 B3 C1 -98.6(6) . . . . ?
B1 B2 B3 C1 -35.1(5) . . . . ?
C1 B2 B3 B5 136.8(6) . . . . ?
B7 B2 B3 B5 38.2(6) . . . . ?
B1 B2 B3 B5 101.8(7) . . . . ?
C1 B2 B3 B6 99.4(6) . . . . ?
B5 B2 B3 B6 -37.4(6) . . . . ?
B7 B2 B3 B6 0.8(8) . . . . ?
B1 B2 B3 B6 64.3(7) . . . . ?
C1 B2 B3 B4 35.1(5) . . . . ?
B5 B2 B3 B4 -101.8(7) . . . . ?
B7 B2 B3 B4 -63.5(7) . . . . ?
B1 B2 B3 B4 0.0(8) . . . . ?
B3 C1 B4 C1 -137.3(5) . . . 4_565 ?
B2 C1 B4 C1 -98.9(5) . . . 4_565 ?
B1 C1 B4 C1 -31.1(6) . . . 4_565 ?
Te1 C1 B4 C1 108.8(4) . . . 4_565 ?
B2 C1 B4 B3 38.4(6) . . . . ?
B1 C1 B4 B3 106.2(6) . . . . ?
C1 C1 B4 B3 137.3(5) 4_565 . . . ?
Te1 C1 B4 B3 -113.9(6) . . . . ?
B3 C1 B4 B3 -100.1(8) . . . 4_565 ?
B2 C1 B4 B3 -61.7(7) . . . 4_565 ?
B1 C1 B4 B3 6.1(8) . . . 4_565 ?
C1 C1 B4 B3 37.2(4) 4_565 . . 4_565 ?
Te1 C1 B4 B3 146.0(5) . . . 4_565 ?
B3 C1 B4 B6 -37.9(5) . . . . ?
B2 C1 B4 B6 0.5(7) . . . . ?
B1 C1 B4 B6 68.3(6) . . . . ?
C1 C1 B4 B6 99.4(5) 4_565 . . . ?
Te1 C1 B4 B6 -151.8(4) . . . . ?
C1 B3 B4 C1 38.8(5) . . . 4_565 ?
B5 B3 B4 C1 -59.6(8) . . . 4_565 ?
B6 B3 B4 C1 -97.7(8) . . . 4_565 ?
B2 B3 B4 C1 3.7(8) . . . 4_565 ?
B5 B3 B4 C1 -98.4(7) . . . . ?
B6 B3 B4 C1 -136.5(8) . . . . ?
B2 B3 B4 C1 -35.1(5) . . . . ?
C1 B3 B4 B3 100.1(8) . . . 4_565 ?
B5 B3 B4 B3 1.7(11) . . . 4_565 ?
B6 B3 B4 B3 -36.4(8) . . . 4_565 ?
B2 B3 B4 B3 64.9(9) . . . 4_565 ?
C1 B3 B4 B6 136.5(8) . . . . ?
B5 B3 B4 B6 38.1(7) . . . . ?
B2 B3 B4 B6 101.3(8) . . . . ?
C1 B3 B5 B2 37.8(5) . . . . ?
B6 B3 B5 B2 138.3(7) . . . . ?
B4 B3 B5 B2 99.8(7) . . . . ?
C1 B3 B5 B6 -100.5(7) . . . . ?
B2 B3 B5 B6 -138.3(7) . . . . ?
B4 B3 B5 B6 -38.4(7) . . . . ?
C1 B3 B5 B5 -63.1(5) . . . 4_565 ?
B6 B3 B5 B5 37.4(5) . . . 4_565 ?
B2 B3 B5 B5 -100.9(4) . . . 4_565 ?
B4 B3 B5 B5 -1.0(7) . . . 4_565 ?
C1 B3 B5 B7 0.4(8) . . . . ?
B6 B3 B5 B7 100.9(7) . . . . ?
B2 B3 B5 B7 -37.4(5) . . . . ?
B4 B3 B5 B7 62.4(8) . . . . ?
C1 B2 B5 B3 -37.1(5) . . . . ?
B7 B2 B5 B3 -138.0(6) . . . . ?
B1 B2 B5 B3 -99.0(7) . . . . ?
C1 B2 B5 B6 0.5(8) . . . . ?
B3 B2 B5 B6 37.6(6) . . . . ?
B7 B2 B5 B6 -100.5(7) . . . . ?
B1 B2 B5 B6 -61.5(8) . . . . ?
C1 B2 B5 B5 63.5(5) . . . 4_565 ?
B3 B2 B5 B5 100.6(4) . . . 4_565 ?
B7 B2 B5 B5 -37.5(4) . . . 4_565 ?
B1 B2 B5 B5 1.5(6) . . . 4_565 ?
C1 B2 B5 B7 101.0(6) . . . . ?
B3 B2 B5 B7 138.0(6) . . . . ?
B1 B2 B5 B7 39.0(6) . . . . ?
C1 B3 B6 B3 -1.5(12) . . . 4_565 ?
B5 B3 B6 B3 -101.1(9) . . . 4_565 ?
B2 B3 B6 B3 -63.9(10) . . . 4_565 ?
B4 B3 B6 B3 36.5(8) . . . 4_565 ?
C1 B3 B6 B5 61.4(8) . . . 4_565 ?
B5 B3 B6 B5 -38.2(6) . . . 4_565 ?
B2 B3 B6 B5 -0.9(8) . . . 4_565 ?
B4 B3 B6 B5 99.5(8) . . . 4_565 ?
C1 B3 B6 B5 99.6(7) . . . . ?
B2 B3 B6 B5 37.2(6) . . . . ?
B4 B3 B6 B5 137.6(8) . . . . ?
C1 B3 B6 B4 -38.1(7) . . . . ?
B5 B3 B6 B4 -137.6(8) . . . . ?
B2 B3 B6 B4 -100.4(7) . . . . ?
B2 B5 B6 B3 -37.7(6) . . . . ?
B5 B5 B6 B3 -137.8(5) 4_565 . . . ?
B7 B5 B6 B3 -100.9(7) . . . . ?
B3 B5 B6 B3 100.3(8) . . . 4_565 ?
B2 B5 B6 B3 62.6(8) . . . 4_565 ?
B5 B5 B6 B3 -37.5(4) 4_565 . . 4_565 ?
B7 B5 B6 B3 -0.7(9) . . . 4_565 ?
B3 B5 B6 B5 137.8(5) . . . 4_565 ?
B2 B5 B6 B5 100.2(6) . . . 4_565 ?
B7 B5 B6 B5 36.9(7) . . . 4_565 ?
B3 B5 B6 B4 37.4(5) . . . . ?
B2 B5 B6 B4 -0.2(8) . . . . ?
B5 B5 B6 B4 -100.4(6) 4_565 . . . ?
B7 B5 B6 B4 -63.5(7) . . . . ?
C1 B4 B6 B3 101.6(7) 4_565 . . . ?
C1 B4 B6 B3 37.3(5) . . . . ?
B3 B4 B6 B3 138.9(10) 4_565 . . . ?
C1 B4 B6 B3 -37.3(5) 4_565 . . 4_565 ?
C1 B4 B6 B3 -101.6(7) . . . 4_565 ?
B3 B4 B6 B3 -138.9(10) . . . 4_565 ?
C1 B4 B6 B5 0.1(7) 4_565 . . 4_565 ?
C1 B4 B6 B5 -64.2(5) . . . 4_565 ?
B3 B4 B6 B5 -101.5(8) . . . 4_565 ?
B3 B4 B6 B5 37.4(6) 4_565 . . 4_565 ?
C1 B4 B6 B5 64.2(5) 4_565 . . . ?
C1 B4 B6 B5 -0.1(7) . . . . ?
B3 B4 B6 B5 -37.4(6) . . . . ?
B3 B4 B6 B5 101.5(8) 4_565 . . . ?
C1 B2 B7 B2 0.5(11) . . . 4_565 ?
B5 B2 B7 B2 99.3(9) . . . 4_565 ?
B3 B2 B7 B2 61.8(10) . . . 4_565 ?
B1 B2 B7 B2 -37.2(8) . . . 4_565 ?
C1 B2 B7 B1 37.7(7) . . . . ?
B5 B2 B7 B1 136.5(7) . . . . ?
B3 B2 B7 B1 98.9(7) . . . . ?
C1 B2 B7 B5 -98.8(6) . . . . ?
B3 B2 B7 B5 -37.6(6) . . . . ?
B1 B2 B7 B5 -136.5(7) . . . . ?
C1 B2 B7 B5 -61.7(8) . . . 4_565 ?
B5 B2 B7 B5 37.2(6) . . . 4_565 ?
B3 B2 B7 B5 -0.4(8) . . . 4_565 ?
B1 B2 B7 B5 -99.3(7) . . . 4_565 ?
C1 B1 B7 B2 37.2(5) 4_565 . . 4_565 ?
C1 B1 B7 B2 101.2(7) . . . 4_565 ?
B2 B1 B7 B2 138.4(9) . . . 4_565 ?
C1 B1 B7 B2 -101.2(7) 4_565 . . . ?
C1 B1 B7 B2 -37.2(5) . . . . ?
B2 B1 B7 B2 -138.4(9) 4_565 . . . ?
C1 B1 B7 B5 -63.3(5) 4_565 . . . ?
C1 B1 B7 B5 0.7(6) . . . . ?
B2 B1 B7 B5 -100.5(7) 4_565 . . . ?
B2 B1 B7 B5 37.9(5) . . . . ?
C1 B1 B7 B5 -0.7(6) 4_565 . . 4_565 ?
C1 B1 B7 B5 63.3(5) . . . 4_565 ?
B2 B1 B7 B5 -37.9(5) 4_565 . . 4_565 ?
B2 B1 B7 B5 100.5(7) . . . 4_565 ?
B3 B5 B7 B2 -63.5(8) . . . 4_565 ?
B2 B5 B7 B2 -101.3(8) . . . 4_565 ?
B6 B5 B7 B2 0.2(9) . . . 4_565 ?
B5 B5 B7 B2 36.8(4) 4_565 . . 4_565 ?
B3 B5 B7 B2 37.7(6) . . . . ?
B6 B5 B7 B2 101.4(7) . . . . ?
B5 B5 B7 B2 138.1(5) 4_565 . . . ?
B3 B5 B7 B1 -0.7(7) . . . . ?
B2 B5 B7 B1 -38.4(5) . . . . ?
B6 B5 B7 B1 63.0(7) . . . . ?
B5 B5 B7 B1 99.7(5) 4_565 . . . ?
B3 B5 B7 B5 -100.3(6) . . . 4_565 ?
B2 B5 B7 B5 -138.1(5) . . . 4_565 ?
B6 B5 B7 B5 -36.6(7) . . . 4_565 ?
C6 C7 N1 C3 0.3(14) . . . . ?
C4 C3 N1 C7 -1.1(14) . . . . ?
C6 C5 N2 C8 -150.1(8) . . . . ?
C4 C5 N2 C8 35.8(11) . . . . ?
C6 C5 N2 C9 -6.2(12) . . . . ?
C4 C5 N2 C9 179.6(7) . . . . ?
C9 C8 N2 C5 -157.9(6) 3_765 . . . ?
C9 C8 N2 C9 55.3(9) 3_765 . . . ?
C8 C9 N2 C5 159.7(6) 3_765 . . . ?
C8 C9 N2 C8 -53.5(10) 3_765 . . . ?



# END of CIF
####################################################################### 
# 
# 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. 
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data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2284098'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT353_shelx               
;
PROBLEM: Long   N-H (N0.87,N1.01A)  N1       - H1A      .       1.11 Ang.
RESPONSE: Hbpe+ is self-assembled to form a 1D chain through N--H???N hydrogen bonding, the long N-H bond is a consequence of the later. 
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O1A      --H1A1     .     Please Check
RESPONSE: The only H- bond acceptor in the structure ( N of Hbpe+) is not available for the disordered iPrOH molecule since it is engaged in a self-assembled hydrogen bonded 1D chain structure. 
;
# Added during the CSD deposition process: Monday 24 July 2023 02:19 PM
# end Validation Reply Form


_audit_creation_date             2023-05-23T08:54:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H13 N2, C2 H10 B9 I2, C3 H8 O'
_chemical_formula_sum            'C17 H31 B9 I2 N2 O'
_chemical_formula_weight         630.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   11.8500(7)
_cell_length_b                   12.0645(8)
_cell_length_c                   18.8033(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.424(3)
_cell_angle_gamma                90
_cell_volume                     2591.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3439
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.76
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.907

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6180  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8289                          #
#------------------------------------------------------------------------------# 

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_orient_matrix_ub_11      0.002174
_diffrn_orient_matrix_ub_12      -0.022851
_diffrn_orient_matrix_ub_13      -0.05074
_diffrn_orient_matrix_ub_21      -0.017609
_diffrn_orient_matrix_ub_22      -0.078158
_diffrn_orient_matrix_ub_23      0.011159
_diffrn_orient_matrix_ub_31      -0.085725
_diffrn_orient_matrix_ub_32      0.015475
_diffrn_orient_matrix_ub_33      -0.018563
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_number            19752
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             5868
_reflns_number_gt                3581
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5868
_refine_ls_number_parameters     288
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.089
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4794(5) 0.5352(4) 0.3172(3) 0.0321(13) Uani 1 1 d . . . . .
C2 C 0.6110(5) 0.5269(4) 0.3146(3) 0.0333(13) Uani 1 1 d . . . . .
C3 C 0.3355(4) 0.8220(4) 0.5613(3) 0.0291(13) Uani 1 1 d . . . . .
H3 H 0.280255 0.77636 0.528234 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4526(4) 0.8129(4) 0.5644(3) 0.0258(12) Uani 1 1 d . . . . .
H4 H 0.477919 0.76184 0.533374 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5341(4) 0.8797(4) 0.6138(3) 0.0226(12) Uani 1 1 d . . . . .
C6 C 0.4918(4) 0.9535(4) 0.6576(3) 0.0299(13) Uani 1 1 d . . . . .
H6 H 0.544751 0.999678 0.69174 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3737(4) 0.9599(4) 0.6517(3) 0.0309(13) Uani 1 1 d . . . . .
H7 H 0.345434 1.010944 0.681337 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0001(5) 0.8179(5) 0.5706(4) 0.0415(16) Uani 1 1 d . . . . .
H8 H 1.034897 0.748011 0.566708 0.05 Uiso 1 1 calc R U . . .
C9 C 0.8794(4) 0.8246(5) 0.5579(3) 0.0378(15) Uani 1 1 d . . . . .
H9 H 0.833013 0.759628 0.545291 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8266(4) 0.9243(4) 0.5634(3) 0.0263(12) Uani 1 1 d . . . . .
C11 C 0.8979(4) 1.0168(4) 0.5818(3) 0.0286(13) Uani 1 1 d . . . . .
H11 H 0.865138 1.087332 0.586729 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0188(4) 1.0046(5) 0.5931(3) 0.0337(14) Uani 1 1 d . . . . .
H12 H 1.067208 1.068405 0.604773 0.04 Uiso 1 1 calc R U . . .
C13 C 0.6633(4) 0.8718(4) 0.6183(3) 0.0260(12) Uani 1 1 d . . . . .
H13A H 0.685502 0.792717 0.618421 0.031 Uiso 1 1 calc R U . . .
H13B H 0.708587 0.904792 0.665522 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6962(4) 0.9307(4) 0.5545(3) 0.0298(13) Uani 1 1 d . . . . .
H14A H 0.654081 0.895815 0.507261 0.036 Uiso 1 1 calc R U . . .
H14B H 0.671916 1.009389 0.553087 0.036 Uiso 1 1 calc R U . . .
B1 B 0.4234(6) 0.6586(5) 0.3017(4) 0.0339(16) Uani 1 1 d . . . . .
H1 H 0.341099 0.663959 0.255738 0.041 Uiso 1 1 calc R U . . .
B2 B 0.5398(6) 0.7462(5) 0.2873(4) 0.0363(17) Uani 1 1 d . . . . .
H21 H 0.530(4) 0.831(4) 0.253(3) 0.044 Uiso 1 1 d . U . . .
H22 H 0.531(4) 0.662(4) 0.245(3) 0.044 Uiso 1 1 d . U . . .
B3 B 0.6596(6) 0.6456(5) 0.2945(4) 0.0368(17) Uani 1 1 d . . . . .
H3A H 0.694528 0.644011 0.24465 0.044 Uiso 1 1 calc R U . . .
B4 B 0.4644(6) 0.6056(5) 0.3944(4) 0.0319(15) Uani 1 1 d . . . . .
H4A H 0.399579 0.589308 0.426974 0.038 Uiso 1 1 calc R U . . .
B5 B 0.5063(5) 0.7396(5) 0.3740(4) 0.0316(15) Uani 1 1 d . . . . .
H5 H 0.467691 0.814131 0.394241 0.038 Uiso 1 1 calc R U . . .
B6 B 0.6570(6) 0.7343(5) 0.3696(4) 0.0329(16) Uani 1 1 d . . . . .
H6A H 0.720101 0.804785 0.386037 0.04 Uiso 1 1 calc R U . . .
B7 B 0.7034(6) 0.5953(5) 0.3876(4) 0.0377(17) Uani 1 1 d . . . . .
H7A H 0.796176 0.572947 0.416016 0.045 Uiso 1 1 calc R U . . .
B8 B 0.5846(5) 0.5158(6) 0.4013(4) 0.0353(16) Uani 1 1 d . . . . .
H8A H 0.597308 0.439899 0.436856 0.042 Uiso 1 1 calc R U . . .
B9 B 0.6097(5) 0.6515(5) 0.4370(4) 0.0317(15) Uani 1 1 d . . . . .
H9A H 0.640812 0.668473 0.497623 0.038 Uiso 1 1 calc R U . . .
I1 I 0.36341(3) 0.39954(3) 0.27925(2) 0.04121(14) Uani 1 1 d . . . . .
I2 I 0.67916(4) 0.37974(3) 0.27986(2) 0.04431(14) Uani 1 1 d . . . . .
N1 N 0.2986(4) 0.8943(3) 0.6042(3) 0.0291(11) Uani 1 1 d . . . . .
H1A H 0.204(4) 0.9000(4) 0.6003(3) 0.035 Uiso 1 1 calc R U . . .
N2 N 1.0685(3) 0.9070(4) 0.5881(3) 0.0325(11) Uani 1 1 d . . . . .
O1A O 0.1514(6) 0.6317(6) 0.4859(5) 0.0589(18) Uani 0.524(4) 1 d D . P A 1
H1A1 H 0.206164 0.586533 0.502058 0.088 Uiso 0.524(4) 1 calc R U P A 1
C15A C 0.0754(13) 0.5894(9) 0.4213(6) 0.111(3) Uani 0.524(4) 1 d D . P A 1
H15A H 0.001632 0.585344 0.437441 0.134 Uiso 0.524(4) 1 calc R U P A 1
C16A C 0.0828(14) 0.4714(9) 0.3982(10) 0.111(3) Uani 0.524(4) 1 d D . P A 1
H16A H 0.022925 0.45766 0.351961 0.167 Uiso 0.524(4) 1 calc R U P A 1
H16B H 0.160514 0.457457 0.391047 0.167 Uiso 0.524(4) 1 calc R U P A 1
H16C H 0.069945 0.421944 0.436669 0.167 Uiso 0.524(4) 1 calc R U P A 1
C17A C 0.0373(14) 0.6708(14) 0.3586(9) 0.111(3) Uani 0.524(4) 1 d D . P A 1
H17A H -0.015299 0.633817 0.316126 0.167 Uiso 0.524(4) 1 calc R U P A 1
H17B H -0.003823 0.732898 0.374206 0.167 Uiso 0.524(4) 1 calc R U P A 1
H17C H 0.106176 0.698631 0.344742 0.167 Uiso 0.524(4) 1 calc R U P A 1
O1B O 0.1971(7) 0.7077(7) 0.4082(5) 0.0589(18) Uani 0.476(4) 1 d D . P A 2
H1B H 0.245594 0.678521 0.444214 0.088 Uiso 0.476(4) 1 calc R U P A 2
C15B C 0.1158(11) 0.6275(12) 0.3723(12) 0.111(3) Uani 0.476(4) 1 d D . P A 2
H15B H 0.12168 0.620158 0.320385 0.134 Uiso 0.476(4) 1 calc R U P A 2
C16B C -0.0068(10) 0.6675(16) 0.3699(14) 0.111(3) Uani 0.476(4) 1 d D . P A 2
H16D H -0.064217 0.612108 0.344896 0.167 Uiso 0.476(4) 1 calc R U P A 2
H16E H -0.01317 0.67839 0.420335 0.167 Uiso 0.476(4) 1 calc R U P A 2
H16F H -0.022039 0.737819 0.34295 0.167 Uiso 0.476(4) 1 calc R U P A 2
C17B C 0.1395(14) 0.5155(10) 0.4089(13) 0.111(3) Uani 0.476(4) 1 d D . P A 2
H17D H 0.081052 0.462206 0.382139 0.167 Uiso 0.476(4) 1 calc R U P A 2
H17E H 0.217848 0.490396 0.408231 0.167 Uiso 0.476(4) 1 calc R U P A 2
H17F H 0.134916 0.521193 0.460017 0.167 Uiso 0.476(4) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.576(7) . ?
C1 B1 1.625(8) . ?
C1 B4 1.731(8) . ?
C1 B8 1.749(8) . ?
C1 I1 2.134(5) . ?
C2 B3 1.626(8) . ?
C2 B7 1.722(9) . ?
C2 B8 1.744(8) . ?
C2 I2 2.124(5) . ?
C3 N1 1.338(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.95 . ?
C4 C5 1.402(7) . ?
C4 H4 0.95 . ?
C5 C6 1.394(7) . ?
C5 C13 1.513(6) . ?
C6 C7 1.375(6) . ?
C6 H6 0.95 . ?
C7 N1 1.339(6) . ?
C7 H7 0.95 . ?
C8 N2 1.333(7) . ?
C8 C9 1.389(7) . ?
C8 H8 0.95 . ?
C9 C10 1.373(7) . ?
C9 H9 0.95 . ?
C10 C11 1.387(7) . ?
C10 C14 1.511(6) . ?
C11 C12 1.399(7) . ?
C11 H11 0.95 . ?
C12 N2 1.332(6) . ?
C12 H12 0.95 . ?
C13 C14 1.532(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
B1 B5 1.748(9) . ?
B1 B4 1.797(9) . ?
B1 B2 1.815(9) . ?
B1 H1 1.12 . ?
B2 B5 1.780(9) . ?
B2 B6 1.789(9) . ?
B2 B3 1.845(9) . ?
B2 H21 1.20(5) . ?
B2 H22 1.28(5) . ?
B3 B6 1.779(9) . ?
B3 B7 1.795(10) . ?
B3 H22 1.57(5) . ?
B3 H3A 1.12 . ?
B4 B5 1.763(8) . ?
B4 B8 1.766(9) . ?
B4 B9 1.784(9) . ?
B4 H4A 1.12 . ?
B5 B9 1.806(9) . ?
B5 B6 1.812(9) . ?
B5 H5 1.12 . ?
B6 B7 1.769(9) . ?
B6 B9 1.815(9) . ?
B6 H6A 1.12 . ?
B7 B9 1.761(9) . ?
B7 B8 1.779(9) . ?
B7 H7A 1.12 . ?
B8 B9 1.765(9) . ?
B8 H8A 1.12 . ?
B9 H9A 1.12 . ?
N1 H1A 1.10(5) . ?
O1A C15A 1.403(5) . ?
O1A H1A1 0.84 . ?
C15A C16A 1.497(5) . ?
C15A C17A 1.508(5) . ?
C15A H15A 1 . ?
C16A H16A 0.98 . ?
C16A H16B 0.98 . ?
C16A H16C 0.98 . ?
C17A H17A 0.98 . ?
C17A H17B 0.98 . ?
C17A H17C 0.98 . ?
O1B C15B 1.406(18) . ?
O1B H1B 0.84 . ?
C15B C17B 1.508(5) . ?
C15B C16B 1.520(5) . ?
C15B H15B 1 . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
C17B H17D 0.98 . ?
C17B H17E 0.98 . ?
C17B H17F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B1 114.4(4) . . ?
C2 C1 B4 112.3(4) . . ?
B1 C1 B4 64.7(4) . . ?
C2 C1 B8 63.0(3) . . ?
B1 C1 B8 116.3(4) . . ?
B4 C1 B8 61.0(4) . . ?
C2 C1 I1 119.7(3) . . ?
B1 C1 I1 116.5(4) . . ?
B4 C1 I1 117.1(3) . . ?
B8 C1 I1 116.1(3) . . ?
C1 C2 B3 111.5(4) . . ?
C1 C2 B7 111.7(4) . . ?
B3 C2 B7 64.8(4) . . ?
C1 C2 B8 63.3(3) . . ?
B3 C2 B8 116.6(5) . . ?
B7 C2 B8 61.7(4) . . ?
C1 C2 I2 121.5(3) . . ?
B3 C2 I2 118.5(4) . . ?
B7 C2 I2 115.6(4) . . ?
B8 C2 I2 113.6(3) . . ?
N1 C3 C4 120.9(5) . . ?
N1 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C13 121.6(5) . . ?
C4 C5 C13 120.6(5) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C6 120.2(5) . . ?
N1 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N2 C8 C9 121.8(5) . . ?
N2 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 C14 120.7(5) . . ?
C11 C10 C14 121.5(5) . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 122.5(5) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C5 C13 C14 113.0(4) . . ?
C5 C13 H13A 109 . . ?
C14 C13 H13A 109 . . ?
C5 C13 H13B 109 . . ?
C14 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C10 C14 C13 110.8(4) . . ?
C10 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C1 B1 B5 104.8(5) . . ?
C1 B1 B4 60.5(3) . . ?
B5 B1 B4 59.6(4) . . ?
C1 B1 B2 105.6(4) . . ?
B5 B1 B2 59.9(4) . . ?
B4 B1 B2 109.4(5) . . ?
C1 B1 H1 114.9 . . ?
B5 B1 H1 139.7 . . ?
B4 B1 H1 136.4 . . ?
B2 B1 H1 113 . . ?
B5 B2 B6 61.0(4) . . ?
B5 B2 B1 58.2(4) . . ?
B6 B2 B1 105.7(5) . . ?
B5 B2 B3 105.0(4) . . ?
B6 B2 B3 58.6(4) . . ?
B1 B2 B3 102.0(4) . . ?
B5 B2 H21 121(3) . . ?
B6 B2 H21 119(2) . . ?
B1 B2 H21 127(2) . . ?
B3 B2 H21 124(2) . . ?
B5 B2 H22 122(2) . . ?
B6 B2 H22 113(2) . . ?
B1 B2 H22 72(2) . . ?
B3 B2 H22 57(2) . . ?
H21 B2 H22 111(4) . . ?
C2 B3 B6 105.2(5) . . ?
C2 B3 B7 60.2(4) . . ?
B6 B3 B7 59.3(4) . . ?
C2 B3 B2 106.4(4) . . ?
B6 B3 B2 59.1(4) . . ?
B7 B3 B2 108.1(5) . . ?
C2 B3 H22 84.2(19) . . ?
B6 B3 H22 100(2) . . ?
B7 B3 H22 127.1(19) . . ?
B2 B3 H22 43.1(19) . . ?
C2 B3 H3A 114.4 . . ?
B6 B3 H3A 139.7 . . ?
B7 B3 H3A 137.3 . . ?
B2 B3 H3A 113.5 . . ?
H22 B3 H3A 91.2 . . ?
C1 B4 B5 99.8(4) . . ?
C1 B4 B8 60.0(3) . . ?
B5 B4 B8 108.1(5) . . ?
C1 B4 B9 103.1(4) . . ?
B5 B4 B9 61.2(4) . . ?
B8 B4 B9 59.6(4) . . ?
C1 B4 B1 54.8(3) . . ?
B5 B4 B1 58.8(3) . . ?
B8 B4 B1 107.1(5) . . ?
B9 B4 B1 107.7(5) . . ?
C1 B4 H4A 127.7 . . ?
B5 B4 H4A 123.6 . . ?
B8 B4 H4A 120.6 . . ?
B9 B4 H4A 122 . . ?
B1 B4 H4A 123 . . ?
B1 B5 B4 61.6(4) . . ?
B1 B5 B2 61.9(4) . . ?
B4 B5 B2 112.6(4) . . ?
B1 B5 B9 108.9(4) . . ?
B4 B5 B9 60.0(3) . . ?
B2 B5 B9 110.4(4) . . ?
B1 B5 B6 107.5(4) . . ?
B4 B5 B6 108.4(4) . . ?
B2 B5 B6 59.7(4) . . ?
B9 B5 B6 60.2(3) . . ?
B1 B5 H5 121.1 . . ?
B4 B5 H5 119.9 . . ?
B2 B5 H5 119.1 . . ?
B9 B5 H5 121.2 . . ?
B6 B5 H5 122.7 . . ?
B7 B6 B3 60.8(4) . . ?
B7 B6 B2 111.8(5) . . ?
B3 B6 B2 62.3(4) . . ?
B7 B6 B5 106.5(4) . . ?
B3 B6 B5 106.5(4) . . ?
B2 B6 B5 59.3(4) . . ?
B7 B6 B9 58.9(4) . . ?
B3 B6 B9 107.3(4) . . ?
B2 B6 B9 109.6(4) . . ?
B5 B6 B9 59.7(3) . . ?
B7 B6 H6A 121.1 . . ?
B3 B6 H6A 121.7 . . ?
B2 B6 H6A 119.1 . . ?
B5 B6 H6A 123.6 . . ?
B9 B6 H6A 122.1 . . ?
C2 B7 B9 104.4(4) . . ?
C2 B7 B6 101.7(5) . . ?
B9 B7 B6 61.9(4) . . ?
C2 B7 B8 59.7(4) . . ?
B9 B7 B8 59.8(4) . . ?
B6 B7 B8 108.8(5) . . ?
C2 B7 B3 55.0(4) . . ?
B9 B7 B3 109.0(5) . . ?
B6 B7 B3 59.9(4) . . ?
B8 B7 B3 106.8(5) . . ?
C2 B7 H7A 126.9 . . ?
B9 B7 H7A 121.1 . . ?
B6 B7 H7A 122.4 . . ?
B8 B7 H7A 121 . . ?
B3 B7 H7A 122.6 . . ?
C2 B8 C1 53.6(3) . . ?
C2 B8 B4 103.0(4) . . ?
C1 B8 B4 59.0(3) . . ?
C2 B8 B9 103.3(4) . . ?
C1 B8 B9 103.1(4) . . ?
B4 B8 B9 60.7(4) . . ?
C2 B8 B7 58.5(4) . . ?
C1 B8 B7 101.4(4) . . ?
B4 B8 B7 108.2(5) . . ?
B9 B8 B7 59.6(4) . . ?
C2 B8 H8A 126.3 . . ?
C1 B8 H8A 126.9 . . ?
B4 B8 H8A 121.5 . . ?
B9 B8 H8A 123.3 . . ?
B7 B8 H8A 122.8 . . ?
B7 B9 B8 60.6(4) . . ?
B7 B9 B4 108.2(5) . . ?
B8 B9 B4 59.7(3) . . ?
B7 B9 B5 107.1(5) . . ?
B8 B9 B5 106.3(4) . . ?
B4 B9 B5 58.8(3) . . ?
B7 B9 B6 59.3(4) . . ?
B8 B9 B6 107.3(4) . . ?
B4 B9 B6 107.3(4) . . ?
B5 B9 B6 60.0(4) . . ?
B7 B9 H9A 121.6 . . ?
B8 B9 H9A 122.2 . . ?
B4 B9 H9A 122 . . ?
B5 B9 H9A 122.8 . . ?
B6 B9 H9A 122.1 . . ?
C7 N1 C3 121.4(4) . . ?
C7 N1 H1A 119.3 . . ?
C3 N1 H1A 119.3 . . ?
C12 N2 C8 118.6(4) . . ?
C15A O1A H1A1 109.5 . . ?
O1A C15A C16A 121.5(10) . . ?
O1A C15A C17A 115.5(10) . . ?
C16A C15A C17A 115.0(10) . . ?
O1A C15A H15A 99.5 . . ?
C16A C15A H15A 99.5 . . ?
C17A C15A H15A 99.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.4 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.4 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15B O1B H1B 109.5 . . ?
O1B C15B C17B 112.1(13) . . ?
O1B C15B C16B 108.8(13) . . ?
C17B C15B C16B 111.0(11) . . ?
O1B C15B H15B 108.3 . . ?
C17B C15B H15B 108.3 . . ?
C16B C15B H15B 108.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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
B1 C1 C2 B3 -1.6(7) . . . . ?
B4 C1 C2 B3 -72.9(6) . . . . ?
B8 C1 C2 B3 -110.0(5) . . . . ?
I1 C1 C2 B3 143.9(4) . . . . ?
B1 C1 C2 B7 68.7(6) . . . . ?
B4 C1 C2 B7 -2.5(6) . . . . ?
B8 C1 C2 B7 -39.6(4) . . . . ?
I1 C1 C2 B7 -145.8(4) . . . . ?
B1 C1 C2 B8 108.4(5) . . . . ?
B4 C1 C2 B8 37.1(4) . . . . ?
I1 C1 C2 B8 -106.1(4) . . . . ?
B1 C1 C2 I2 -149.0(4) . . . . ?
B4 C1 C2 I2 139.7(4) . . . . ?
B8 C1 C2 I2 102.6(4) . . . . ?
I1 C1 C2 I2 -3.6(6) . . . . ?
N1 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C3 C4 C5 C13 -179.8(5) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C13 C5 C6 C7 179.2(5) . . . . ?
C5 C6 C7 N1 0.7(8) . . . . ?
N2 C8 C9 C10 -0.3(10) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C8 C9 C10 C14 -176.0(5) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C14 C10 C11 C12 176.6(5) . . . . ?
C10 C11 C12 N2 -1.2(8) . . . . ?
C6 C5 C13 C14 -102.4(6) . . . . ?
C4 C5 C13 C14 77.1(6) . . . . ?
C9 C10 C14 C13 67.1(7) . . . . ?
C11 C10 C14 C13 -108.8(6) . . . . ?
C5 C13 C14 C10 177.7(4) . . . . ?
C2 C1 B1 B5 -62.9(6) . . . . ?
B4 C1 B1 B5 41.4(4) . . . . ?
B8 C1 B1 B5 7.8(6) . . . . ?
I1 C1 B1 B5 150.5(4) . . . . ?
C2 C1 B1 B4 -104.3(5) . . . . ?
B8 C1 B1 B4 -33.6(5) . . . . ?
I1 C1 B1 B4 109.1(4) . . . . ?
C2 C1 B1 B2 -0.5(6) . . . . ?
B4 C1 B1 B2 103.8(5) . . . . ?
B8 C1 B1 B2 70.1(6) . . . . ?
I1 C1 B1 B2 -147.1(4) . . . . ?
C1 B1 B2 B5 -98.3(5) . . . . ?
B4 B1 B2 B5 -34.6(4) . . . . ?
C1 B1 B2 B6 -58.3(5) . . . . ?
B5 B1 B2 B6 40.0(4) . . . . ?
B4 B1 B2 B6 5.4(6) . . . . ?
C1 B1 B2 B3 2.1(6) . . . . ?
B5 B1 B2 B3 100.4(5) . . . . ?
B4 B1 B2 B3 65.8(5) . . . . ?
C1 C2 B3 B6 64.6(6) . . . . ?
B7 C2 B3 B6 -40.1(4) . . . . ?
B8 C2 B3 B6 -5.4(6) . . . . ?
I2 C2 B3 B6 -146.8(4) . . . . ?
C1 C2 B3 B7 104.7(5) . . . . ?
B8 C2 B3 B7 34.7(5) . . . . ?
I2 C2 B3 B7 -106.7(4) . . . . ?
C1 C2 B3 B2 2.9(6) . . . . ?
B7 C2 B3 B2 -101.8(5) . . . . ?
B8 C2 B3 B2 -67.1(6) . . . . ?
I2 C2 B3 B2 151.5(4) . . . . ?
B5 B2 B3 C2 56.9(6) . . . . ?
B6 B2 B3 C2 98.2(5) . . . . ?
B1 B2 B3 C2 -3.0(6) . . . . ?
B5 B2 B3 B6 -41.3(4) . . . . ?
B1 B2 B3 B6 -101.2(5) . . . . ?
B5 B2 B3 B7 -6.4(6) . . . . ?
B6 B2 B3 B7 34.9(4) . . . . ?
B1 B2 B3 B7 -66.3(5) . . . . ?
C2 C1 B4 B5 67.4(5) . . . . ?
B1 C1 B4 B5 -40.1(4) . . . . ?
B8 C1 B4 B5 105.3(4) . . . . ?
I1 C1 B4 B5 -148.3(3) . . . . ?
C2 C1 B4 B8 -38.0(4) . . . . ?
B1 C1 B4 B8 -145.4(5) . . . . ?
I1 C1 B4 B8 106.3(4) . . . . ?
C2 C1 B4 B9 4.9(5) . . . . ?
B1 C1 B4 B9 -102.6(5) . . . . ?
B8 C1 B4 B9 42.8(4) . . . . ?
I1 C1 B4 B9 149.1(3) . . . . ?
C2 C1 B4 B1 107.5(5) . . . . ?
B8 C1 B4 B1 145.4(5) . . . . ?
I1 C1 B4 B1 -108.3(4) . . . . ?
B5 B1 B4 C1 -132.1(5) . . . . ?
B2 B1 B4 C1 -97.4(5) . . . . ?
C1 B1 B4 B5 132.1(5) . . . . ?
B2 B1 B4 B5 34.7(4) . . . . ?
C1 B1 B4 B8 31.0(4) . . . . ?
B5 B1 B4 B8 -101.1(5) . . . . ?
B2 B1 B4 B8 -66.5(5) . . . . ?
C1 B1 B4 B9 93.8(5) . . . . ?
B5 B1 B4 B9 -38.3(4) . . . . ?
B2 B1 B4 B9 -3.6(6) . . . . ?
C1 B1 B5 B4 -41.9(4) . . . . ?
B2 B1 B5 B4 -141.6(5) . . . . ?
C1 B1 B5 B2 99.8(5) . . . . ?
B4 B1 B5 B2 141.6(5) . . . . ?
C1 B1 B5 B9 -3.8(6) . . . . ?
B4 B1 B5 B9 38.1(4) . . . . ?
B2 B1 B5 B9 -103.6(5) . . . . ?
C1 B1 B5 B6 60.0(5) . . . . ?
B4 B1 B5 B6 101.8(5) . . . . ?
B2 B1 B5 B6 -39.8(4) . . . . ?
C1 B4 B5 B1 38.0(4) . . . . ?
B8 B4 B5 B1 99.5(5) . . . . ?
B9 B4 B5 B1 137.6(5) . . . . ?
C1 B4 B5 B2 1.6(6) . . . . ?
B8 B4 B5 B2 63.1(6) . . . . ?
B9 B4 B5 B2 101.3(5) . . . . ?
B1 B4 B5 B2 -36.4(4) . . . . ?
C1 B4 B5 B9 -99.7(4) . . . . ?
B8 B4 B5 B9 -38.2(4) . . . . ?
B1 B4 B5 B9 -137.6(5) . . . . ?
C1 B4 B5 B6 -62.5(5) . . . . ?
B8 B4 B5 B6 -1.0(6) . . . . ?
B9 B4 B5 B6 37.2(4) . . . . ?
B1 B4 B5 B6 -100.4(5) . . . . ?
B6 B2 B5 B1 -135.0(4) . . . . ?
B3 B2 B5 B1 -95.0(5) . . . . ?
B6 B2 B5 B4 -98.8(5) . . . . ?
B1 B2 B5 B4 36.2(4) . . . . ?
B3 B2 B5 B4 -58.7(6) . . . . ?
B6 B2 B5 B9 -33.9(4) . . . . ?
B1 B2 B5 B9 101.1(5) . . . . ?
B3 B2 B5 B9 6.2(6) . . . . ?
B1 B2 B5 B6 135.0(4) . . . . ?
B3 B2 B5 B6 40.1(4) . . . . ?
C2 B3 B6 B7 40.5(4) . . . . ?
B2 B3 B6 B7 140.8(5) . . . . ?
C2 B3 B6 B2 -100.3(5) . . . . ?
B7 B3 B6 B2 -140.8(5) . . . . ?
C2 B3 B6 B5 -59.5(5) . . . . ?
B7 B3 B6 B5 -100.0(5) . . . . ?
B2 B3 B6 B5 40.8(4) . . . . ?
C2 B3 B6 B9 3.2(6) . . . . ?
B7 B3 B6 B9 -37.4(4) . . . . ?
B2 B3 B6 B9 103.5(5) . . . . ?
B5 B2 B6 B7 96.8(5) . . . . ?
B1 B2 B6 B7 58.2(6) . . . . ?
B3 B2 B6 B7 -36.5(4) . . . . ?
B5 B2 B6 B3 133.2(4) . . . . ?
B1 B2 B6 B3 94.6(5) . . . . ?
B1 B2 B6 B5 -38.6(4) . . . . ?
B3 B2 B6 B5 -133.2(4) . . . . ?
B5 B2 B6 B9 33.5(4) . . . . ?
B1 B2 B6 B9 -5.1(6) . . . . ?
B3 B2 B6 B9 -99.8(5) . . . . ?
B1 B5 B6 B7 -65.1(5) . . . . ?
B4 B5 B6 B7 0.0(6) . . . . ?
B2 B5 B6 B7 -105.9(5) . . . . ?
B9 B5 B6 B7 37.0(4) . . . . ?
B1 B5 B6 B3 -1.4(6) . . . . ?
B4 B5 B6 B3 63.7(5) . . . . ?
B2 B5 B6 B3 -42.3(4) . . . . ?
B9 B5 B6 B3 100.7(4) . . . . ?
B1 B5 B6 B2 40.8(4) . . . . ?
B4 B5 B6 B2 105.9(5) . . . . ?
B9 B5 B6 B2 143.0(5) . . . . ?
B1 B5 B6 B9 -102.2(5) . . . . ?
B4 B5 B6 B9 -37.1(4) . . . . ?
B2 B5 B6 B9 -143.0(5) . . . . ?
C1 C2 B7 B9 -1.0(6) . . . . ?
B3 C2 B7 B9 103.3(5) . . . . ?
B8 C2 B7 B9 -41.4(4) . . . . ?
I2 C2 B7 B9 -145.7(4) . . . . ?
C1 C2 B7 B6 -64.7(5) . . . . ?
B3 C2 B7 B6 39.7(4) . . . . ?
B8 C2 B7 B6 -105.1(5) . . . . ?
I2 C2 B7 B6 150.7(4) . . . . ?
C1 C2 B7 B8 40.3(4) . . . . ?
B3 C2 B7 B8 144.7(5) . . . . ?
I2 C2 B7 B8 -104.3(4) . . . . ?
C1 C2 B7 B3 -104.4(5) . . . . ?
B8 C2 B7 B3 -144.7(5) . . . . ?
I2 C2 B7 B3 111.0(4) . . . . ?
B3 B6 B7 C2 -37.2(4) . . . . ?
B2 B6 B7 C2 -0.2(6) . . . . ?
B5 B6 B7 C2 62.8(5) . . . . ?
B9 B6 B7 C2 100.2(5) . . . . ?
B3 B6 B7 B9 -137.4(5) . . . . ?
B2 B6 B7 B9 -100.3(5) . . . . ?
B5 B6 B7 B9 -37.4(4) . . . . ?
B3 B6 B7 B8 -99.0(5) . . . . ?
B2 B6 B7 B8 -61.9(6) . . . . ?
B5 B6 B7 B8 1.0(6) . . . . ?
B9 B6 B7 B8 38.4(4) . . . . ?
B2 B6 B7 B3 37.1(5) . . . . ?
B5 B6 B7 B3 100.0(5) . . . . ?
B9 B6 B7 B3 137.4(5) . . . . ?
B6 B3 B7 C2 133.7(5) . . . . ?
B2 B3 B7 C2 98.9(5) . . . . ?
C2 B3 B7 B9 -94.6(5) . . . . ?
B6 B3 B7 B9 39.1(4) . . . . ?
B2 B3 B7 B9 4.3(6) . . . . ?
C2 B3 B7 B6 -133.7(5) . . . . ?
B2 B3 B7 B6 -34.8(4) . . . . ?
C2 B3 B7 B8 -31.4(4) . . . . ?
B6 B3 B7 B8 102.3(5) . . . . ?
B2 B3 B7 B8 67.5(6) . . . . ?
B3 C2 B8 C1 101.9(5) . . . . ?
B7 C2 B8 C1 137.7(4) . . . . ?
I2 C2 B8 C1 -114.8(4) . . . . ?
C1 C2 B8 B4 -34.2(4) . . . . ?
B3 C2 B8 B4 67.8(6) . . . . ?
B7 C2 B8 B4 103.5(5) . . . . ?
I2 C2 B8 B4 -149.0(4) . . . . ?
C1 C2 B8 B9 -96.7(4) . . . . ?
B3 C2 B8 B9 5.3(6) . . . . ?
B7 C2 B8 B9 41.0(4) . . . . ?
I2 C2 B8 B9 148.5(3) . . . . ?
C1 C2 B8 B7 -137.7(4) . . . . ?
B3 C2 B8 B7 -35.8(5) . . . . ?
I2 C2 B8 B7 107.5(4) . . . . ?
B1 C1 B8 C2 -105.4(5) . . . . ?
B4 C1 B8 C2 -140.3(4) . . . . ?
I1 C1 B8 C2 111.7(4) . . . . ?
C2 C1 B8 B4 140.3(4) . . . . ?
B1 C1 B8 B4 34.9(5) . . . . ?
I1 C1 B8 B4 -108.0(4) . . . . ?
C2 C1 B8 B9 97.0(4) . . . . ?
B1 C1 B8 B9 -8.4(6) . . . . ?
B4 C1 B8 B9 -43.4(4) . . . . ?
I1 C1 B8 B9 -151.4(3) . . . . ?
C2 C1 B8 B7 35.8(4) . . . . ?
B1 C1 B8 B7 -69.6(6) . . . . ?
B4 C1 B8 B7 -104.5(5) . . . . ?
I1 C1 B8 B7 147.5(4) . . . . ?
C1 B4 B8 C2 31.8(4) . . . . ?
B5 B4 B8 C2 -59.2(5) . . . . ?
B9 B4 B8 C2 -98.1(5) . . . . ?
B1 B4 B8 C2 2.8(6) . . . . ?
B5 B4 B8 C1 -91.0(5) . . . . ?
B9 B4 B8 C1 -129.9(4) . . . . ?
B1 B4 B8 C1 -29.0(4) . . . . ?
C1 B4 B8 B9 129.9(4) . . . . ?
B5 B4 B8 B9 38.9(4) . . . . ?
B1 B4 B8 B9 100.9(5) . . . . ?
C1 B4 B8 B7 92.6(5) . . . . ?
B5 B4 B8 B7 1.6(6) . . . . ?
B9 B4 B8 B7 -37.3(4) . . . . ?
B1 B4 B8 B7 63.6(6) . . . . ?
B9 B7 B8 C2 132.2(4) . . . . ?
B6 B7 B8 C2 92.8(5) . . . . ?
B3 B7 B8 C2 29.6(4) . . . . ?
C2 B7 B8 C1 -33.6(4) . . . . ?
B9 B7 B8 C1 98.6(4) . . . . ?
B6 B7 B8 C1 59.3(5) . . . . ?
B3 B7 B8 C1 -3.9(6) . . . . ?
C2 B7 B8 B4 -94.4(5) . . . . ?
B9 B7 B8 B4 37.8(4) . . . . ?
B6 B7 B8 B4 -1.6(6) . . . . ?
B3 B7 B8 B4 -64.8(6) . . . . ?
C2 B7 B8 B9 -132.2(4) . . . . ?
B6 B7 B8 B9 -39.4(4) . . . . ?
B3 B7 B8 B9 -102.5(5) . . . . ?
C2 B7 B9 B8 41.4(4) . . . . ?
B6 B7 B9 B8 137.1(5) . . . . ?
B3 B7 B9 B8 98.8(5) . . . . ?
C2 B7 B9 B4 4.0(6) . . . . ?
B6 B7 B9 B4 99.8(5) . . . . ?
B8 B7 B9 B4 -37.3(4) . . . . ?
B3 B7 B9 B4 61.5(6) . . . . ?
C2 B7 B9 B5 -58.0(5) . . . . ?
B6 B7 B9 B5 37.7(4) . . . . ?
B8 B7 B9 B5 -99.4(5) . . . . ?
B3 B7 B9 B5 -0.5(6) . . . . ?
C2 B7 B9 B6 -95.7(5) . . . . ?
B8 B7 B9 B6 -137.1(5) . . . . ?
B3 B7 B9 B6 -38.2(4) . . . . ?
C2 B8 B9 B7 -40.5(4) . . . . ?
C1 B8 B9 B7 -95.7(5) . . . . ?
B4 B8 B9 B7 -138.2(5) . . . . ?
C2 B8 B9 B4 97.7(5) . . . . ?
C1 B8 B9 B4 42.5(4) . . . . ?
B7 B8 B9 B4 138.2(5) . . . . ?
C2 B8 B9 B5 60.3(5) . . . . ?
C1 B8 B9 B5 5.1(5) . . . . ?
B4 B8 B9 B5 -37.3(4) . . . . ?
B7 B8 B9 B5 100.8(5) . . . . ?
C2 B8 B9 B6 -2.7(5) . . . . ?
C1 B8 B9 B6 -57.9(5) . . . . ?
B4 B8 B9 B6 -100.4(5) . . . . ?
B7 B8 B9 B6 37.8(4) . . . . ?
C1 B4 B9 B7 -5.3(6) . . . . ?
B5 B4 B9 B7 -99.4(5) . . . . ?
B8 B4 B9 B7 37.7(4) . . . . ?
B1 B4 B9 B7 -62.1(5) . . . . ?
C1 B4 B9 B8 -43.0(4) . . . . ?
B5 B4 B9 B8 -137.1(5) . . . . ?
B1 B4 B9 B8 -99.9(5) . . . . ?
C1 B4 B9 B5 94.1(4) . . . . ?
B8 B4 B9 B5 137.1(5) . . . . ?
B1 B4 B9 B5 37.3(4) . . . . ?
C1 B4 B9 B6 57.2(5) . . . . ?
B5 B4 B9 B6 -36.9(4) . . . . ?
B8 B4 B9 B6 100.3(5) . . . . ?
B1 B4 B9 B6 0.4(6) . . . . ?
B1 B5 B9 B7 62.5(6) . . . . ?
B4 B5 B9 B7 101.3(5) . . . . ?
B2 B5 B9 B7 -3.7(6) . . . . ?
B6 B5 B9 B7 -37.4(4) . . . . ?
B1 B5 B9 B8 -1.1(6) . . . . ?
B4 B5 B9 B8 37.7(4) . . . . ?
B2 B5 B9 B8 -67.2(5) . . . . ?
B6 B5 B9 B8 -100.9(5) . . . . ?
B1 B5 B9 B4 -38.8(4) . . . . ?
B2 B5 B9 B4 -105.0(5) . . . . ?
B6 B5 B9 B4 -138.6(5) . . . . ?
B1 B5 B9 B6 99.8(5) . . . . ?
B4 B5 B9 B6 138.6(5) . . . . ?
B2 B5 B9 B6 33.7(4) . . . . ?
B3 B6 B9 B7 38.2(4) . . . . ?
B2 B6 B9 B7 104.2(5) . . . . ?
B5 B6 B9 B7 137.6(5) . . . . ?
B7 B6 B9 B8 -38.4(4) . . . . ?
B3 B6 B9 B8 -0.2(6) . . . . ?
B2 B6 B9 B8 65.9(5) . . . . ?
B5 B6 B9 B8 99.2(5) . . . . ?
B7 B6 B9 B4 -101.2(5) . . . . ?
B3 B6 B9 B4 -63.0(5) . . . . ?
B2 B6 B9 B4 3.0(6) . . . . ?
B5 B6 B9 B4 36.3(4) . . . . ?
B7 B6 B9 B5 -137.6(5) . . . . ?
B3 B6 B9 B5 -99.3(5) . . . . ?
B2 B6 B9 B5 -33.3(4) . . . . ?
C6 C7 N1 C3 -0.4(8) . . . . ?
C4 C3 N1 C7 -0.2(8) . . . . ?
C11 C12 N2 C8 1.0(9) . . . . ?
C9 C8 N2 C12 -0.2(9) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2284100'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;

_audit_creation_date             2023-05-17T11:06:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_formula_moiety         'C3 H13 B10 Te, C12 H12 N2'
_chemical_formula_sum            'C15 H26 B10 N2 Te'
_chemical_formula_weight         470.08

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8598(4)
_cell_length_b                   9.2021(5)
_cell_length_c                   17.6583(10)
_cell_angle_alpha                91.921(2)
_cell_angle_beta                 91.798(2)
_cell_angle_gamma                95.622(2)
_cell_volume                     1108.01(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9018
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.56
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.828

#-------------------------------- Remark --------------------------------------#
# TWINABS output:                                                              #
# HKLF 5 dataset constructed from all observations involving domain 1          #
# 7663 Corrected reflections written to file mo_MS12_1_5.hkl                   #
# Reflections merged according to point-group -1                               #
# Single reflections that also occur in composites omitted                     #
# Minimum and maximum apparent transmission:  0.644196  0.745553               #
# Additional spherical absorption correction applied with mu*r =  0.2000       #
#------------------------------------------------------------------------------# 


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_number            4972
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             4972
_reflns_number_gt                4710
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+1.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4972
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8966(4) 0.6242(3) 0.27294(13) 0.0176(4) Uani 1 1 d . . . . .
C2 C 1.0487(5) 0.9562(4) 0.3043(3) 0.0571(12) Uani 1 1 d . . . . .
H2A H 1.170464 0.908878 0.307681 0.086 Uiso 1 1 calc R U . . .
H2B H 1.061144 1.044578 0.337386 0.086 Uiso 1 1 calc R U . . .
H2C H 1.023754 0.982605 0.251862 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7751(4) 0.5792(3) 0.19197(14) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.662838 0.648937 0.16973 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4432(4) 0.7622(3) 0.06290(17) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.47983 0.669883 0.046154 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3098(4) 0.8277(3) 0.01789(15) 0.0288(6) Uani 1 1 d . . . . .
H5 H 0.258428 0.780966 -0.028263 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2524(4) 0.9621(3) 0.04095(15) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.3350(4) 1.0235(3) 0.10919(16) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.300639 1.115513 0.12755 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4673(4) 0.9500(3) 0.15008(16) 0.0313(6) Uani 1 1 d . . . . .
H8 H 0.521459 0.994125 0.19645 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1049(4) 1.0349(3) -0.00552(16) 0.0259(5) Uani 1 1 d . . . . .
H9A H 0.135758 1.026625 -0.059792 0.031 Uiso 1 1 calc R U . . .
H9B H 0.113558 1.140056 0.009464 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4633(5) 0.9083(4) 0.59615(19) 0.0390(7) Uani 1 1 d . . . . .
H10 H 0.539682 0.970089 0.632361 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5463(5) 0.7902(3) 0.56409(19) 0.0369(7) Uani 1 1 d . . . . .
H11 H 0.675699 0.771805 0.578763 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4387(5) 0.6993(3) 0.51042(15) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.2511(5) 0.7329(3) 0.49192(16) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.171873 0.674271 0.455246 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1795(5) 0.8524(3) 0.52721(17) 0.0334(6) Uani 1 1 d . . . . .
H14 H 0.050208 0.873245 0.513834 0.04 Uiso 1 1 calc R U . . .
C15 C 0.5202(5) 0.5669(3) 0.47575(16) 0.0346(7) Uani 1 1 d . . . . .
H15A H 0.663441 0.58807 0.470669 0.042 Uiso 1 1 calc R U . . .
H15B H 0.460227 0.545388 0.424383 0.042 Uiso 1 1 calc R U . . .
B1 B 0.9658(5) 0.3344(3) 0.16998(19) 0.0288(7) Uani 1 1 d . . . . .
H1 H 0.990086 0.234774 0.134708 0.035 Uiso 1 1 calc R U . . .
B2 B 1.0992(5) 0.3791(3) 0.25710(19) 0.0263(6) Uani 1 1 d . . . . .
H2 H 1.211249 0.309192 0.279382 0.032 Uiso 1 1 calc R U . . .
B3 B 1.1437(5) 0.4906(4) 0.17693(19) 0.0296(7) Uani 1 1 d . . . . .
H3A H 1.284736 0.49455 0.146438 0.036 Uiso 1 1 calc R U . . .
B4 B 0.8418(5) 0.3214(3) 0.25743(18) 0.0264(6) Uani 1 1 d . . . . .
H4A H 0.783859 0.214011 0.280114 0.032 Uiso 1 1 calc R U . . .
B5 B 0.9449(4) 0.4693(3) 0.31783(16) 0.0223(5) Uani 1 1 d . . . . .
H5A H 0.954989 0.460452 0.3809 0.027 Uiso 1 1 calc R U . . .
B6 B 1.1286(4) 0.5735(3) 0.26907(18) 0.0239(6) Uani 1 1 d . . . . .
H6 H 1.259119 0.63328 0.29992 0.029 Uiso 1 1 calc R U . . .
B7 B 0.9151(5) 0.4991(4) 0.12824(17) 0.0295(7) Uani 1 1 d . . . . .
H7A H 0.903397 0.509912 0.06531 0.035 Uiso 1 1 calc R U . . .
B8 B 0.7303(5) 0.3956(4) 0.17758(19) 0.0291(7) Uani 1 1 d . . . . .
H8A H 0.597376 0.338342 0.147131 0.035 Uiso 1 1 calc R U . . .
B9 B 1.0163(5) 0.6477(3) 0.18938(17) 0.0248(6) Uani 1 1 d . . . . .
H9 H 1.070071 0.756693 0.167455 0.03 Uiso 1 1 calc R U . . .
B10 B 0.7166(4) 0.4797(3) 0.26899(17) 0.0226(6) Uani 1 1 d . . . . .
H10A H 0.575212 0.47971 0.299036 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5231(4) 0.8206(3) 0.12815(15) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.2818(4) 0.9396(3) 0.57872(14) 0.0294(5) Uani 1 1 d . . . . .
Te1 Te 0.81209(3) 0.81006(2) 0.33924(2) 0.02208(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.652(3) . ?
C1 B6 1.704(4) . ?
C1 B5 1.709(4) . ?
C1 B9 1.721(4) . ?
C1 B10 1.722(4) . ?
C1 Te1 2.176(2) . ?
C2 Te1 2.125(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 B8 1.696(4) . ?
C3 B7 1.698(4) . ?
C3 B10 1.701(4) . ?
C3 B9 1.715(4) . ?
C3 H3 1.12 . ?
C4 N1 1.333(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.95 . ?
C5 C6 1.386(4) . ?
C5 H5 0.95 . ?
C6 C7 1.393(4) . ?
C6 C9 1.505(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.95 . ?
C8 N1 1.335(4) . ?
C8 H8 0.95 . ?
C9 C9 1.538(5) 2_575 ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N2 1.334(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.95 . ?
C11 C12 1.387(4) . ?
C11 H11 0.95 . ?
C12 C13 1.384(5) . ?
C12 C15 1.509(3) . ?
C13 C14 1.385(4) . ?
C13 H13 0.95 . ?
C14 N2 1.328(4) . ?
C14 H14 0.95 . ?
C15 C15 1.531(5) 2_666 ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
B1 B7 1.767(5) . ?
B1 B8 1.770(4) . ?
B1 B2 1.780(5) . ?
B1 B4 1.788(5) . ?
B1 B3 1.790(5) . ?
B1 H1 1.12 . ?
B2 B5 1.773(4) . ?
B2 B6 1.785(4) . ?
B2 B3 1.792(5) . ?
B2 B4 1.793(5) . ?
B2 H2 1.12 . ?
B3 B9 1.772(4) . ?
B3 B7 1.775(5) . ?
B3 B6 1.784(5) . ?
B3 H3A 1.12 . ?
B4 B10 1.771(4) . ?
B4 B8 1.772(5) . ?
B4 B5 1.777(4) . ?
B4 H4A 1.12 . ?
B5 B6 1.770(4) . ?
B5 B10 1.776(4) . ?
B5 H5A 1.12 . ?
B6 B9 1.772(4) . ?
B6 H6 1.12 . ?
B7 B8 1.778(5) . ?
B7 B9 1.785(5) . ?
B7 H7A 1.12 . ?
B8 B10 1.776(4) . ?
B8 H8A 1.12 . ?
B9 H9 1.12 . ?
B10 H10A 1.12 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 B6 109.99(19) . . ?
C3 C1 B5 109.51(18) . . ?
B6 C1 B5 62.48(17) . . ?
C3 C1 B9 61.08(17) . . ?
B6 C1 B9 62.30(17) . . ?
B5 C1 B9 113.64(19) . . ?
C3 C1 B10 60.52(16) . . ?
B6 C1 B10 113.95(19) . . ?
B5 C1 B10 62.35(16) . . ?
B9 C1 B10 113.6(2) . . ?
C3 C1 Te1 117.87(15) . . ?
B6 C1 Te1 125.10(16) . . ?
B5 C1 Te1 119.39(15) . . ?
B9 C1 Te1 121.22(16) . . ?
B10 C1 Te1 112.08(15) . . ?
Te1 C2 H2A 109.5 . . ?
Te1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Te1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 B8 112.3(2) . . ?
C1 C3 B7 112.1(2) . . ?
B8 C3 B7 63.19(19) . . ?
C1 C3 B10 61.79(16) . . ?
B8 C3 B10 63.02(18) . . ?
B7 C3 B10 115.4(2) . . ?
C1 C3 B9 61.44(16) . . ?
B8 C3 B9 115.5(2) . . ?
B7 C3 B9 63.07(18) . . ?
B10 C3 B9 115.0(2) . . ?
C1 C3 H3 120.5 . . ?
B8 C3 H3 117.7 . . ?
B7 C3 H3 117.8 . . ?
B10 C3 H3 117.2 . . ?
B9 C3 H3 117.3 . . ?
N1 C4 C5 124.2(3) . . ?
N1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 116.8(2) . . ?
C5 C6 C9 120.8(2) . . ?
C7 C6 C9 122.4(2) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C7 123.8(3) . . ?
N1 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C6 C9 C9 111.4(3) . 2_575 ?
C6 C9 H9A 109.4 . . ?
C9 C9 H9A 109.4 2_575 . ?
C6 C9 H9B 109.4 . . ?
C9 C9 H9B 109.4 2_575 . ?
H9A C9 H9B 108 . . ?
N2 C10 C11 123.3(3) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 117.0(2) . . ?
C13 C12 C15 121.5(3) . . ?
C11 C12 C15 121.4(3) . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 123.6(3) . . ?
N2 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C12 C15 C15 111.4(3) . 2_666 ?
C12 C15 H15A 109.3 . . ?
C15 C15 H15A 109.3 2_666 . ?
C12 C15 H15B 109.3 . . ?
C15 C15 H15B 109.3 2_666 . ?
H15A C15 H15B 108 . . ?
B7 B1 B8 60.35(19) . . ?
B7 B1 B2 108.2(2) . . ?
B8 B1 B2 108.2(2) . . ?
B7 B1 B4 108.2(2) . . ?
B8 B1 B4 59.74(19) . . ?
B2 B1 B4 60.34(18) . . ?
B7 B1 B3 59.84(19) . . ?
B8 B1 B3 108.3(2) . . ?
B2 B1 B3 60.27(19) . . ?
B4 B1 B3 108.5(2) . . ?
B7 B1 H1 121.6 . . ?
B8 B1 H1 121.6 . . ?
B2 B1 H1 121.5 . . ?
B4 B1 H1 121.5 . . ?
B3 B1 H1 121.5 . . ?
B5 B2 B1 107.6(2) . . ?
B5 B2 B6 59.67(16) . . ?
B1 B2 B6 107.7(2) . . ?
B5 B2 B3 107.6(2) . . ?
B1 B2 B3 60.14(19) . . ?
B6 B2 B3 59.83(18) . . ?
B5 B2 B4 59.77(17) . . ?
B1 B2 B4 60.05(18) . . ?
B6 B2 B4 107.6(2) . . ?
B3 B2 B4 108.2(2) . . ?
B5 B2 H2 122.1 . . ?
B1 B2 H2 121.8 . . ?
B6 B2 H2 122 . . ?
B3 B2 H2 121.7 . . ?
B4 B2 H2 121.7 . . ?
B9 B3 B7 60.42(18) . . ?
B9 B3 B6 59.76(17) . . ?
B7 B3 B6 107.7(2) . . ?
B9 B3 B1 107.7(2) . . ?
B7 B3 B1 59.45(19) . . ?
B6 B3 B1 107.3(2) . . ?
B9 B3 B2 107.8(2) . . ?
B7 B3 B2 107.3(2) . . ?
B6 B3 B2 59.88(17) . . ?
B1 B3 B2 59.59(18) . . ?
B9 B3 H3A 121.6 . . ?
B7 B3 H3A 121.9 . . ?
B6 B3 H3A 122 . . ?
B1 B3 H3A 122.2 . . ?
B2 B3 H3A 122.1 . . ?
B10 B4 B8 60.15(17) . . ?
B10 B4 B5 60.08(17) . . ?
B8 B4 B5 107.8(2) . . ?
B10 B4 B1 107.5(2) . . ?
B8 B4 B1 59.61(18) . . ?
B5 B4 B1 107.1(2) . . ?
B10 B4 B2 107.7(2) . . ?
B8 B4 B2 107.5(2) . . ?
B5 B4 B2 59.56(17) . . ?
B1 B4 B2 59.61(18) . . ?
B10 B4 H4A 121.7 . . ?
B8 B4 H4A 121.8 . . ?
B5 B4 H4A 122.1 . . ?
B1 B4 H4A 122.3 . . ?
B2 B4 H4A 122.1 . . ?
C1 B5 B6 58.62(15) . . ?
C1 B5 B2 105.6(2) . . ?
B6 B5 B2 60.50(17) . . ?
C1 B5 B10 59.19(16) . . ?
B6 B5 B10 108.2(2) . . ?
B2 B5 B10 108.4(2) . . ?
C1 B5 B4 105.7(2) . . ?
B6 B5 B4 109.0(2) . . ?
B2 B5 B4 60.67(17) . . ?
B10 B5 B4 59.81(17) . . ?
C1 B5 H5A 124.2 . . ?
B6 B5 H5A 121.2 . . ?
B2 B5 H5A 121.8 . . ?
B10 B5 H5A 121.5 . . ?
B4 B5 H5A 121.7 . . ?
C1 B6 B5 58.89(15) . . ?
C1 B6 B9 59.31(15) . . ?
B5 B6 B9 108.3(2) . . ?
C1 B6 B3 105.5(2) . . ?
B5 B6 B3 108.1(2) . . ?
B9 B6 B3 59.78(17) . . ?
C1 B6 B2 105.3(2) . . ?
B5 B6 B2 59.83(17) . . ?
B9 B6 B2 108.1(2) . . ?
B3 B6 B2 60.29(18) . . ?
C1 B6 H6 124.1 . . ?
B5 B6 H6 121.5 . . ?
B9 B6 H6 121.4 . . ?
B3 B6 H6 122.2 . . ?
B2 B6 H6 122.2 . . ?
C3 B7 B1 104.3(2) . . ?
C3 B7 B3 104.7(2) . . ?
B1 B7 B3 60.71(19) . . ?
C3 B7 B8 58.36(17) . . ?
B1 B7 B8 59.89(18) . . ?
B3 B7 B8 108.6(2) . . ?
C3 B7 B9 58.94(16) . . ?
B1 B7 B9 108.2(2) . . ?
B3 B7 B9 59.72(18) . . ?
B8 B7 B9 108.2(2) . . ?
C3 B7 H7A 125.1 . . ?
B1 B7 H7A 122.3 . . ?
B3 B7 H7A 122 . . ?
B8 B7 H7A 121.4 . . ?
B9 B7 H7A 121.4 . . ?
C3 B8 B1 104.2(2) . . ?
C3 B8 B4 104.6(2) . . ?
B1 B8 B4 60.65(19) . . ?
C3 B8 B10 58.64(16) . . ?
B1 B8 B10 108.2(2) . . ?
B4 B8 B10 59.91(17) . . ?
C3 B8 B7 58.45(17) . . ?
B1 B8 B7 59.76(19) . . ?
B4 B8 B7 108.4(2) . . ?
B10 B8 B7 107.9(2) . . ?
C3 B8 H8A 125.1 . . ?
B1 B8 H8A 122.3 . . ?
B4 B8 H8A 122 . . ?
B10 B8 H8A 121.5 . . ?
B7 B8 H8A 121.5 . . ?
C3 B9 C1 57.48(15) . . ?
C3 B9 B6 104.1(2) . . ?
C1 B9 B6 58.39(16) . . ?
C3 B9 B3 104.1(2) . . ?
C1 B9 B3 105.3(2) . . ?
B6 B9 B3 60.46(18) . . ?
C3 B9 B7 57.99(17) . . ?
C1 B9 B7 104.9(2) . . ?
B6 B9 B7 107.8(2) . . ?
B3 B9 B7 59.86(18) . . ?
C3 B9 H9 125.1 . . ?
C1 B9 H9 124.1 . . ?
B6 B9 H9 122.3 . . ?
B3 B9 H9 122.8 . . ?
B7 B9 H9 122.3 . . ?
C3 B10 C1 57.69(15) . . ?
C3 B10 B4 104.4(2) . . ?
C1 B10 B4 105.4(2) . . ?
C3 B10 B8 58.34(17) . . ?
C1 B10 B8 105.3(2) . . ?
B4 B10 B8 59.94(17) . . ?
C3 B10 B5 104.2(2) . . ?
C1 B10 B5 58.46(15) . . ?
B4 B10 B5 60.12(17) . . ?
B8 B10 B5 107.7(2) . . ?
C3 B10 H10A 124.8 . . ?
C1 B10 H10A 123.9 . . ?
B4 B10 H10A 122.8 . . ?
B8 B10 H10A 122.1 . . ?
B5 B10 H10A 122.5 . . ?
C4 N1 C8 116.2(2) . . ?
C14 N2 C10 117.0(2) . . ?
C2 Te1 C1 94.38(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B6 C1 C3 B8 67.9(3) . . . . ?
B5 C1 C3 B8 1.0(3) . . . . ?
B9 C1 C3 B8 107.9(2) . . . . ?
B10 C1 C3 B8 -39.0(2) . . . . ?
Te1 C1 C3 B8 -139.93(18) . . . . ?
B6 C1 C3 B7 -1.1(3) . . . . ?
B5 C1 C3 B7 -67.9(3) . . . . ?
B9 C1 C3 B7 38.9(2) . . . . ?
B10 C1 C3 B7 -107.9(2) . . . . ?
Te1 C1 C3 B7 151.13(18) . . . . ?
B6 C1 C3 B10 106.9(2) . . . . ?
B5 C1 C3 B10 40.01(19) . . . . ?
B9 C1 C3 B10 146.9(2) . . . . ?
Te1 C1 C3 B10 -100.92(18) . . . . ?
B6 C1 C3 B9 -39.99(19) . . . . ?
B5 C1 C3 B9 -106.9(2) . . . . ?
B10 C1 C3 B9 -146.9(2) . . . . ?
Te1 C1 C3 B9 112.19(19) . . . . ?
N1 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C6 C9 -178.7(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C9 C6 C7 C8 178.8(3) . . . . ?
C6 C7 C8 N1 0.0(5) . . . . ?
C5 C6 C9 C9 77.3(4) . . . 2_575 ?
C7 C6 C9 C9 -101.5(4) . . . 2_575 ?
N2 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C15 -178.1(3) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C15 C12 C13 C14 177.6(3) . . . . ?
C12 C13 C14 N2 0.3(5) . . . . ?
C13 C12 C15 C15 -91.2(4) . . . 2_666 ?
C11 C12 C15 C15 86.7(4) . . . 2_666 ?
B7 B1 B2 B5 63.4(3) . . . . ?
B8 B1 B2 B5 -0.5(3) . . . . ?
B4 B1 B2 B5 -37.6(2) . . . . ?
B3 B1 B2 B5 100.6(2) . . . . ?
B7 B1 B2 B6 0.5(3) . . . . ?
B8 B1 B2 B6 -63.4(3) . . . . ?
B4 B1 B2 B6 -100.6(2) . . . . ?
B3 B1 B2 B6 37.7(2) . . . . ?
B7 B1 B2 B3 -37.2(2) . . . . ?
B8 B1 B2 B3 -101.1(2) . . . . ?
B4 B1 B2 B3 -138.2(2) . . . . ?
B7 B1 B2 B4 101.0(2) . . . . ?
B8 B1 B2 B4 37.1(2) . . . . ?
B3 B1 B2 B4 138.2(2) . . . . ?
B7 B1 B3 B9 37.7(2) . . . . ?
B8 B1 B3 B9 0.3(3) . . . . ?
B2 B1 B3 B9 -100.6(2) . . . . ?
B4 B1 B3 B9 -63.0(3) . . . . ?
B8 B1 B3 B7 -37.4(2) . . . . ?
B2 B1 B3 B7 -138.3(2) . . . . ?
B4 B1 B3 B7 -100.7(2) . . . . ?
B7 B1 B3 B6 100.7(2) . . . . ?
B8 B1 B3 B6 63.3(3) . . . . ?
B2 B1 B3 B6 -37.6(2) . . . . ?
B4 B1 B3 B6 0.0(3) . . . . ?
B7 B1 B3 B2 138.3(2) . . . . ?
B8 B1 B3 B2 100.9(2) . . . . ?
B4 B1 B3 B2 37.6(2) . . . . ?
B5 B2 B3 B9 0.0(3) . . . . ?
B1 B2 B3 B9 100.5(2) . . . . ?
B6 B2 B3 B9 -37.1(2) . . . . ?
B4 B2 B3 B9 63.1(3) . . . . ?
B5 B2 B3 B7 -63.7(3) . . . . ?
B1 B2 B3 B7 36.8(2) . . . . ?
B6 B2 B3 B7 -100.8(2) . . . . ?
B4 B2 B3 B7 -0.6(3) . . . . ?
B5 B2 B3 B6 37.1(2) . . . . ?
B1 B2 B3 B6 137.6(2) . . . . ?
B4 B2 B3 B6 100.2(2) . . . . ?
B5 B2 B3 B1 -100.6(2) . . . . ?
B6 B2 B3 B1 -137.6(2) . . . . ?
B4 B2 B3 B1 -37.41(19) . . . . ?
B7 B1 B4 B10 -0.4(3) . . . . ?
B8 B1 B4 B10 -37.8(2) . . . . ?
B2 B1 B4 B10 100.6(2) . . . . ?
B3 B1 B4 B10 63.0(3) . . . . ?
B7 B1 B4 B8 37.4(2) . . . . ?
B2 B1 B4 B8 138.4(2) . . . . ?
B3 B1 B4 B8 100.8(2) . . . . ?
B7 B1 B4 B5 -63.6(3) . . . . ?
B8 B1 B4 B5 -101.0(2) . . . . ?
B2 B1 B4 B5 37.39(19) . . . . ?
B3 B1 B4 B5 -0.2(3) . . . . ?
B7 B1 B4 B2 -101.0(2) . . . . ?
B8 B1 B4 B2 -138.4(2) . . . . ?
B3 B1 B4 B2 -37.6(2) . . . . ?
B5 B2 B4 B10 37.3(2) . . . . ?
B1 B2 B4 B10 -100.3(2) . . . . ?
B6 B2 B4 B10 0.3(3) . . . . ?
B3 B2 B4 B10 -62.9(3) . . . . ?
B5 B2 B4 B8 100.8(2) . . . . ?
B1 B2 B4 B8 -36.91(19) . . . . ?
B6 B2 B4 B8 63.7(3) . . . . ?
B3 B2 B4 B8 0.5(3) . . . . ?
B1 B2 B4 B5 -137.7(2) . . . . ?
B6 B2 B4 B5 -37.0(2) . . . . ?
B3 B2 B4 B5 -100.2(2) . . . . ?
B5 B2 B4 B1 137.7(2) . . . . ?
B6 B2 B4 B1 100.7(2) . . . . ?
B3 B2 B4 B1 37.4(2) . . . . ?
C3 C1 B5 B6 103.0(2) . . . . ?
B9 C1 B5 B6 36.9(2) . . . . ?
B10 C1 B5 B6 142.2(2) . . . . ?
Te1 C1 B5 B6 -116.8(2) . . . . ?
C3 C1 B5 B2 63.2(2) . . . . ?
B6 C1 B5 B2 -39.7(2) . . . . ?
B9 C1 B5 B2 -2.9(3) . . . . ?
B10 C1 B5 B2 102.4(2) . . . . ?
Te1 C1 B5 B2 -156.52(17) . . . . ?
C3 C1 B5 B10 -39.19(19) . . . . ?
B6 C1 B5 B10 -142.2(2) . . . . ?
B9 C1 B5 B10 -105.3(2) . . . . ?
Te1 C1 B5 B10 101.06(18) . . . . ?
C3 C1 B5 B4 0.0(3) . . . . ?
B6 C1 B5 B4 -103.0(2) . . . . ?
B9 C1 B5 B4 -66.2(3) . . . . ?
B10 C1 B5 B4 39.14(19) . . . . ?
Te1 C1 B5 B4 140.21(17) . . . . ?
B1 B2 B5 C1 -61.8(3) . . . . ?
B6 B2 B5 C1 38.84(18) . . . . ?
B3 B2 B5 C1 1.7(3) . . . . ?
B4 B2 B5 C1 -99.5(2) . . . . ?
B1 B2 B5 B6 -100.6(2) . . . . ?
B3 B2 B5 B6 -37.2(2) . . . . ?
B4 B2 B5 B6 -138.3(2) . . . . ?
B1 B2 B5 B10 0.4(3) . . . . ?
B6 B2 B5 B10 101.0(2) . . . . ?
B3 B2 B5 B10 63.8(3) . . . . ?
B4 B2 B5 B10 -37.4(2) . . . . ?
B1 B2 B5 B4 37.7(2) . . . . ?
B6 B2 B5 B4 138.3(2) . . . . ?
B3 B2 B5 B4 101.2(2) . . . . ?
B10 B4 B5 C1 -38.85(19) . . . . ?
B8 B4 B5 C1 -0.9(3) . . . . ?
B1 B4 B5 C1 61.9(3) . . . . ?
B2 B4 B5 C1 99.4(2) . . . . ?
B10 B4 B5 B6 -100.5(2) . . . . ?
B8 B4 B5 B6 -62.5(3) . . . . ?
B1 B4 B5 B6 0.3(3) . . . . ?
B2 B4 B5 B6 37.7(2) . . . . ?
B10 B4 B5 B2 -138.2(2) . . . . ?
B8 B4 B5 B2 -100.2(2) . . . . ?
B1 B4 B5 B2 -37.4(2) . . . . ?
B8 B4 B5 B10 38.0(2) . . . . ?
B1 B4 B5 B10 100.8(2) . . . . ?
B2 B4 B5 B10 138.2(2) . . . . ?
C3 C1 B6 B5 -102.2(2) . . . . ?
B9 C1 B6 B5 -141.6(2) . . . . ?
B10 C1 B6 B5 -36.5(2) . . . . ?
Te1 C1 B6 B5 108.1(2) . . . . ?
C3 C1 B6 B9 39.4(2) . . . . ?
B5 C1 B6 B9 141.6(2) . . . . ?
B10 C1 B6 B9 105.2(2) . . . . ?
Te1 C1 B6 B9 -110.3(2) . . . . ?
C3 C1 B6 B3 -0.1(3) . . . . ?
B5 C1 B6 B3 102.1(2) . . . . ?
B9 C1 B6 B3 -39.5(2) . . . . ?
B10 C1 B6 B3 65.6(3) . . . . ?
Te1 C1 B6 B3 -149.80(18) . . . . ?
C3 C1 B6 B2 -62.8(2) . . . . ?
B5 C1 B6 B2 39.35(19) . . . . ?
B9 C1 B6 B2 -102.3(2) . . . . ?
B10 C1 B6 B2 2.9(3) . . . . ?
Te1 C1 B6 B2 147.43(18) . . . . ?
B2 B5 B6 C1 135.0(2) . . . . ?
B10 B5 B6 C1 33.69(18) . . . . ?
B4 B5 B6 C1 97.2(2) . . . . ?
C1 B5 B6 B9 -34.20(18) . . . . ?
B2 B5 B6 B9 100.8(2) . . . . ?
B10 B5 B6 B9 -0.5(3) . . . . ?
B4 B5 B6 B9 63.0(3) . . . . ?
C1 B5 B6 B3 -97.5(2) . . . . ?
B2 B5 B6 B3 37.5(2) . . . . ?
B10 B5 B6 B3 -63.8(2) . . . . ?
B4 B5 B6 B3 -0.3(3) . . . . ?
C1 B5 B6 B2 -135.0(2) . . . . ?
B10 B5 B6 B2 -101.3(2) . . . . ?
B4 B5 B6 B2 -37.8(2) . . . . ?
B9 B3 B6 C1 39.29(19) . . . . ?
B7 B3 B6 C1 1.1(3) . . . . ?
B1 B3 B6 C1 -61.5(3) . . . . ?
B2 B3 B6 C1 -99.0(2) . . . . ?
B9 B3 B6 B5 101.0(2) . . . . ?
B7 B3 B6 B5 62.8(3) . . . . ?
B1 B3 B6 B5 0.2(3) . . . . ?
B2 B3 B6 B5 -37.3(2) . . . . ?
B7 B3 B6 B9 -38.2(2) . . . . ?
B1 B3 B6 B9 -100.8(2) . . . . ?
B2 B3 B6 B9 -138.3(2) . . . . ?
B9 B3 B6 B2 138.3(2) . . . . ?
B7 B3 B6 B2 100.1(2) . . . . ?
B1 B3 B6 B2 37.5(2) . . . . ?
B5 B2 B6 C1 -38.90(19) . . . . ?
B1 B2 B6 C1 61.5(3) . . . . ?
B3 B2 B6 C1 99.3(2) . . . . ?
B4 B2 B6 C1 -1.8(3) . . . . ?
B1 B2 B6 B5 100.4(2) . . . . ?
B3 B2 B6 B5 138.2(2) . . . . ?
B4 B2 B6 B5 37.1(2) . . . . ?
B5 B2 B6 B9 -101.0(2) . . . . ?
B1 B2 B6 B9 -0.6(3) . . . . ?
B3 B2 B6 B9 37.2(2) . . . . ?
B4 B2 B6 B9 -64.0(3) . . . . ?
B5 B2 B6 B3 -138.2(2) . . . . ?
B1 B2 B6 B3 -37.8(2) . . . . ?
B4 B2 B6 B3 -101.2(2) . . . . ?
C1 C3 B7 B1 64.6(3) . . . . ?
B8 C3 B7 B1 -40.1(2) . . . . ?
B10 C3 B7 B1 -3.6(3) . . . . ?
B9 C3 B7 B1 102.9(2) . . . . ?
C1 C3 B7 B3 1.7(3) . . . . ?
B8 C3 B7 B3 -103.0(2) . . . . ?
B10 C3 B7 B3 -66.5(3) . . . . ?
B9 C3 B7 B3 40.0(2) . . . . ?
C1 C3 B7 B8 104.7(2) . . . . ?
B10 C3 B7 B8 36.6(2) . . . . ?
B9 C3 B7 B8 143.0(2) . . . . ?
C1 C3 B7 B9 -38.3(2) . . . . ?
B8 C3 B7 B9 -143.0(2) . . . . ?
B10 C3 B7 B9 -106.4(2) . . . . ?
B8 B1 B7 C3 39.4(2) . . . . ?
B2 B1 B7 C3 -61.6(3) . . . . ?
B4 B1 B7 C3 2.2(3) . . . . ?
B3 B1 B7 C3 -99.1(2) . . . . ?
B8 B1 B7 B3 138.4(2) . . . . ?
B2 B1 B7 B3 37.4(2) . . . . ?
B4 B1 B7 B3 101.3(2) . . . . ?
B2 B1 B7 B8 -101.0(2) . . . . ?
B4 B1 B7 B8 -37.1(2) . . . . ?
B3 B1 B7 B8 -138.4(2) . . . . ?
B8 B1 B7 B9 100.9(2) . . . . ?
B2 B1 B7 B9 -0.1(3) . . . . ?
B4 B1 B7 B9 63.7(3) . . . . ?
B3 B1 B7 B9 -37.5(2) . . . . ?
B9 B3 B7 C3 -39.6(2) . . . . ?
B6 B3 B7 C3 -1.7(3) . . . . ?
B1 B3 B7 C3 98.3(2) . . . . ?
B2 B3 B7 C3 61.4(3) . . . . ?
B9 B3 B7 B1 -137.9(2) . . . . ?
B6 B3 B7 B1 -100.0(2) . . . . ?
B2 B3 B7 B1 -36.9(2) . . . . ?
B9 B3 B7 B8 -100.6(2) . . . . ?
B6 B3 B7 B8 -62.7(3) . . . . ?
B1 B3 B7 B8 37.3(2) . . . . ?
B2 B3 B7 B8 0.4(3) . . . . ?
B6 B3 B7 B9 37.9(2) . . . . ?
B1 B3 B7 B9 137.9(2) . . . . ?
B2 B3 B7 B9 101.0(2) . . . . ?
C1 C3 B8 B1 -64.3(3) . . . . ?
B7 C3 B8 B1 40.0(2) . . . . ?
B10 C3 B8 B1 -102.8(2) . . . . ?
B9 C3 B8 B1 3.5(3) . . . . ?
C1 C3 B8 B4 -1.5(3) . . . . ?
B7 C3 B8 B4 102.9(2) . . . . ?
B10 C3 B8 B4 -40.0(2) . . . . ?
B9 C3 B8 B4 66.4(3) . . . . ?
C1 C3 B8 B10 38.5(2) . . . . ?
B7 C3 B8 B10 142.9(2) . . . . ?
B9 C3 B8 B10 106.4(2) . . . . ?
C1 C3 B8 B7 -104.4(2) . . . . ?
B10 C3 B8 B7 -142.9(2) . . . . ?
B9 C3 B8 B7 -36.5(2) . . . . ?
B7 B1 B8 C3 -39.4(2) . . . . ?
B2 B1 B8 C3 61.6(3) . . . . ?
B4 B1 B8 C3 99.0(2) . . . . ?
B3 B1 B8 C3 -2.2(3) . . . . ?
B7 B1 B8 B4 -138.4(2) . . . . ?
B2 B1 B8 B4 -37.4(2) . . . . ?
B3 B1 B8 B4 -101.2(2) . . . . ?
B7 B1 B8 B10 -100.6(2) . . . . ?
B2 B1 B8 B10 0.4(3) . . . . ?
B4 B1 B8 B10 37.8(2) . . . . ?
B3 B1 B8 B10 -63.4(3) . . . . ?
B2 B1 B8 B7 101.0(2) . . . . ?
B4 B1 B8 B7 138.4(2) . . . . ?
B3 B1 B8 B7 37.2(2) . . . . ?
B10 B4 B8 C3 39.36(19) . . . . ?
B5 B4 B8 C3 1.4(3) . . . . ?
B1 B4 B8 C3 -98.3(2) . . . . ?
B2 B4 B8 C3 -61.4(3) . . . . ?
B10 B4 B8 B1 137.7(2) . . . . ?
B5 B4 B8 B1 99.7(2) . . . . ?
B2 B4 B8 B1 36.9(2) . . . . ?
B5 B4 B8 B10 -38.0(2) . . . . ?
B1 B4 B8 B10 -137.7(2) . . . . ?
B2 B4 B8 B10 -100.8(2) . . . . ?
B10 B4 B8 B7 100.5(2) . . . . ?
B5 B4 B8 B7 62.5(3) . . . . ?
B1 B4 B8 B7 -37.2(2) . . . . ?
B2 B4 B8 B7 -0.3(3) . . . . ?
B1 B7 B8 C3 133.8(2) . . . . ?
B3 B7 B8 C3 96.2(2) . . . . ?
B9 B7 B8 C3 32.87(19) . . . . ?
C3 B7 B8 B1 -133.8(2) . . . . ?
B3 B7 B8 B1 -37.6(2) . . . . ?
B9 B7 B8 B1 -100.9(2) . . . . ?
C3 B7 B8 B4 -96.2(2) . . . . ?
B1 B7 B8 B4 37.6(2) . . . . ?
B3 B7 B8 B4 -0.1(3) . . . . ?
B9 B7 B8 B4 -63.3(3) . . . . ?
C3 B7 B8 B10 -32.80(19) . . . . ?
B1 B7 B8 B10 101.0(2) . . . . ?
B3 B7 B8 B10 63.4(3) . . . . ?
B9 B7 B8 B10 0.1(3) . . . . ?
B8 C3 B9 C1 -102.7(2) . . . . ?
B7 C3 B9 C1 -139.2(2) . . . . ?
B10 C3 B9 C1 -32.08(19) . . . . ?
C1 C3 B9 B6 36.80(18) . . . . ?
B8 C3 B9 B6 -65.9(3) . . . . ?
B7 C3 B9 B6 -102.4(2) . . . . ?
B10 C3 B9 B6 4.7(3) . . . . ?
C1 C3 B9 B3 99.3(2) . . . . ?
B8 C3 B9 B3 -3.3(3) . . . . ?
B7 C3 B9 B3 -39.9(2) . . . . ?
B10 C3 B9 B3 67.3(3) . . . . ?
C1 C3 B9 B7 139.2(2) . . . . ?
B8 C3 B9 B7 36.5(2) . . . . ?
B10 C3 B9 B7 107.1(2) . . . . ?
B6 C1 B9 C3 137.0(2) . . . . ?
B5 C1 B9 C3 100.1(2) . . . . ?
B10 C1 B9 C3 31.26(19) . . . . ?
Te1 C1 B9 C3 -106.84(19) . . . . ?
C3 C1 B9 B6 -137.0(2) . . . . ?
B5 C1 B9 B6 -36.9(2) . . . . ?
B10 C1 B9 B6 -105.7(2) . . . . ?
Te1 C1 B9 B6 116.2(2) . . . . ?
C3 C1 B9 B3 -97.2(2) . . . . ?
B6 C1 B9 B3 39.8(2) . . . . ?
B5 C1 B9 B3 2.9(3) . . . . ?
B10 C1 B9 B3 -65.9(3) . . . . ?
Te1 C1 B9 B3 155.98(18) . . . . ?
C3 C1 B9 B7 -34.96(18) . . . . ?
B6 C1 B9 B7 102.0(2) . . . . ?
B5 C1 B9 B7 65.1(3) . . . . ?
B10 C1 B9 B7 -3.7(3) . . . . ?
Te1 C1 B9 B7 -141.80(17) . . . . ?
C1 B6 B9 C3 -36.37(17) . . . . ?
B5 B6 B9 C3 -2.3(3) . . . . ?
B3 B6 B9 C3 98.4(2) . . . . ?
B2 B6 B9 C3 61.0(2) . . . . ?
B5 B6 B9 C1 34.03(18) . . . . ?
B3 B6 B9 C1 134.8(2) . . . . ?
B2 B6 B9 C1 97.4(2) . . . . ?
C1 B6 B9 B3 -134.8(2) . . . . ?
B5 B6 B9 B3 -100.8(2) . . . . ?
B2 B6 B9 B3 -37.4(2) . . . . ?
C1 B6 B9 B7 -96.8(2) . . . . ?
B5 B6 B9 B7 -62.8(3) . . . . ?
B3 B6 B9 B7 38.0(2) . . . . ?
B2 B6 B9 B7 0.5(3) . . . . ?
B7 B3 B9 C3 39.0(2) . . . . ?
B6 B3 B9 C3 -98.4(2) . . . . ?
B1 B3 B9 C3 1.7(3) . . . . ?
B2 B3 B9 C3 -61.2(3) . . . . ?
B7 B3 B9 C1 98.6(2) . . . . ?
B6 B3 B9 C1 -38.80(19) . . . . ?
B1 B3 B9 C1 61.3(3) . . . . ?
B2 B3 B9 C1 -1.6(3) . . . . ?
B7 B3 B9 B6 137.4(2) . . . . ?
B1 B3 B9 B6 100.1(2) . . . . ?
B2 B3 B9 B6 37.2(2) . . . . ?
B6 B3 B9 B7 -137.4(2) . . . . ?
B1 B3 B9 B7 -37.3(2) . . . . ?
B2 B3 B9 B7 -100.2(2) . . . . ?
B1 B7 B9 C3 -96.0(2) . . . . ?
B3 B7 B9 C3 -134.0(2) . . . . ?
B8 B7 B9 C3 -32.64(19) . . . . ?
C3 B7 B9 C1 34.73(18) . . . . ?
B1 B7 B9 C1 -61.3(3) . . . . ?
B3 B7 B9 C1 -99.3(2) . . . . ?
B8 B7 B9 C1 2.1(3) . . . . ?
C3 B7 B9 B6 95.8(2) . . . . ?
B1 B7 B9 B6 -0.3(3) . . . . ?
B3 B7 B9 B6 -38.2(2) . . . . ?
B8 B7 B9 B6 63.1(3) . . . . ?
C3 B7 B9 B3 134.0(2) . . . . ?
B1 B7 B9 B3 38.0(2) . . . . ?
B8 B7 B9 B3 101.4(2) . . . . ?
B8 C3 B10 C1 139.2(2) . . . . ?
B7 C3 B10 C1 102.6(2) . . . . ?
B9 C3 B10 C1 31.96(19) . . . . ?
C1 C3 B10 B4 -99.2(2) . . . . ?
B8 C3 B10 B4 40.0(2) . . . . ?
B7 C3 B10 B4 3.3(3) . . . . ?
B9 C3 B10 B4 -67.3(3) . . . . ?
C1 C3 B10 B8 -139.2(2) . . . . ?
B7 C3 B10 B8 -36.6(2) . . . . ?
B9 C3 B10 B8 -107.2(2) . . . . ?
C1 C3 B10 B5 -36.98(17) . . . . ?
B8 C3 B10 B5 102.2(2) . . . . ?
B7 C3 B10 B5 65.6(3) . . . . ?
B9 C3 B10 B5 -5.0(3) . . . . ?
B6 C1 B10 C3 -100.3(2) . . . . ?
B5 C1 B10 C3 -136.83(19) . . . . ?
B9 C1 B10 C3 -31.45(19) . . . . ?
Te1 C1 B10 C3 110.50(17) . . . . ?
C3 C1 B10 B4 97.6(2) . . . . ?
B6 C1 B10 B4 -2.7(3) . . . . ?
B5 C1 B10 B4 -39.22(19) . . . . ?
B9 C1 B10 B4 66.2(3) . . . . ?
Te1 C1 B10 B4 -151.89(17) . . . . ?
C3 C1 B10 B8 35.21(18) . . . . ?
B6 C1 B10 B8 -65.1(3) . . . . ?
B5 C1 B10 B8 -101.6(2) . . . . ?
B9 C1 B10 B8 3.8(3) . . . . ?
Te1 C1 B10 B8 145.72(17) . . . . ?
C3 C1 B10 B5 136.83(19) . . . . ?
B6 C1 B10 B5 36.5(2) . . . . ?
B9 C1 B10 B5 105.4(2) . . . . ?
Te1 C1 B10 B5 -112.67(17) . . . . ?
B8 B4 B10 C3 -39.2(2) . . . . ?
B5 B4 B10 C3 98.3(2) . . . . ?
B1 B4 B10 C3 -1.6(3) . . . . ?
B2 B4 B10 C3 61.2(3) . . . . ?
B8 B4 B10 C1 -99.1(2) . . . . ?
B5 B4 B10 C1 38.43(19) . . . . ?
B1 B4 B10 C1 -61.5(3) . . . . ?
B2 B4 B10 C1 1.3(3) . . . . ?
B5 B4 B10 B8 137.5(2) . . . . ?
B1 B4 B10 B8 37.5(2) . . . . ?
B2 B4 B10 B8 100.4(2) . . . . ?
B8 B4 B10 B5 -137.5(2) . . . . ?
B1 B4 B10 B5 -100.0(2) . . . . ?
B2 B4 B10 B5 -37.1(2) . . . . ?
B1 B8 B10 C3 95.9(3) . . . . ?
B4 B8 B10 C3 134.1(2) . . . . ?
B7 B8 B10 C3 32.7(2) . . . . ?
C3 B8 B10 C1 -34.93(18) . . . . ?
B1 B8 B10 C1 61.0(3) . . . . ?
B4 B8 B10 C1 99.1(2) . . . . ?
B7 B8 B10 C1 -2.2(3) . . . . ?
C3 B8 B10 B4 -134.1(2) . . . . ?
B1 B8 B10 B4 -38.1(2) . . . . ?
B7 B8 B10 B4 -101.3(2) . . . . ?
C3 B8 B10 B5 -96.1(2) . . . . ?
B1 B8 B10 B5 -0.2(3) . . . . ?
B4 B8 B10 B5 37.9(2) . . . . ?
B7 B8 B10 B5 -63.4(3) . . . . ?
C1 B5 B10 C3 36.63(17) . . . . ?
B6 B5 B10 C3 3.2(2) . . . . ?
B2 B5 B10 C3 -60.9(2) . . . . ?
B4 B5 B10 C3 -98.7(2) . . . . ?
B6 B5 B10 C1 -33.46(18) . . . . ?
B2 B5 B10 C1 -97.6(2) . . . . ?
B4 B5 B10 C1 -135.3(2) . . . . ?
C1 B5 B10 B4 135.3(2) . . . . ?
B6 B5 B10 B4 101.9(2) . . . . ?
B2 B5 B10 B4 37.8(2) . . . . ?
C1 B5 B10 B8 97.5(2) . . . . ?
B6 B5 B10 B8 64.0(3) . . . . ?
B2 B5 B10 B8 -0.1(3) . . . . ?
B4 B5 B10 B8 -37.9(2) . . . . ?
C5 C4 N1 C8 0.4(5) . . . . ?
C7 C8 N1 C4 -0.2(5) . . . . ?
C13 C14 N2 C10 0.4(5) . . . . ?
C11 C10 N2 C14 -0.9(5) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2284101'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference Te1A     --C3A      .       0.28 Ang.
RESPONSE: The methyl group on Te1A is disordered on two position and still agitated with this alert as a consequence
;
# Added during the CSD deposition process: Monday 24 July 2023 02:19 PM
# end Validation Reply Form


_audit_creation_date             2020-10-01T15:58:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C16 H28 B10 N2 Te2'
_chemical_formula_moiety         '	C4 H16 B10 Te2, C12 H12 N2'
_chemical_formula_weight         611.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3930(9)
_cell_length_b                   19.778(3)
_cell_length_c                   15.5018(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.526(5)
_cell_angle_gamma                90
_cell_volume                     2544.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6726
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.813

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6286  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8431                          #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.111495
_diffrn_orient_matrix_ub_12      0.01374
_diffrn_orient_matrix_ub_13      0.025984
_diffrn_orient_matrix_ub_21      0.032569
_diffrn_orient_matrix_ub_22      -0.048632
_diffrn_orient_matrix_ub_23      0.005353
_diffrn_orient_matrix_ub_31      0.03199
_diffrn_orient_matrix_ub_32      0.001623
_diffrn_orient_matrix_ub_33      -0.059591
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_number            20226
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             5794
_reflns_number_gt                4230
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+18.6409P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5794
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.159

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0822(9) 0.2087(4) 0.1575(5) 0.0360(15) Uani 1 1 d . . . . .
C2 C 0.0873(8) 0.2962(4) 0.1538(5) 0.0349(15) Uani 1 1 d . . . . .
C4 C 0.2243(12) 0.3838(7) 0.3187(7) 0.069(3) Uani 1 1 d . . . . .
H4A H 0.1154 0.3993 0.3035 0.104 Uiso 1 1 calc R U . . .
H4B H 0.291 0.4206 0.3429 0.104 Uiso 1 1 calc R U . . .
H4C H 0.2279 0.3481 0.3609 0.104 Uiso 1 1 calc R U . . .
C5 C 0.6747(12) 0.1295(5) 0.3568(7) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.6752 0.172 0.3311 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8052(11) 0.1112(5) 0.4167(7) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.8916 0.1407 0.4302 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8073(10) 0.0492(4) 0.4566(6) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.6747(11) 0.0079(5) 0.4339(6) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.6697 -0.0345 0.4594 0.07 Uiso 1 1 calc R U . . .
C9 C 0.5495(12) 0.0309(5) 0.3726(7) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.4603 0.0031 0.3579 0.079 Uiso 1 1 calc R U . . .
C10 C 0.9468(11) 0.0246(5) 0.5210(6) 0.060(3) Uani 1 1 d . . . . .
H10A H 0.9063 0.0022 0.569 0.072 Uiso 1 1 calc R U . . .
H10B H 1.011 0.063 0.5444 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6613(14) 0.4687(6) 0.2856(7) 0.075(3) Uani 1 1 d . . . . .
H11 H 0.6139 0.4952 0.2392 0.09 Uiso 1 1 calc R U . . .
C12 C 0.7952(14) 0.4936(6) 0.3388(7) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.8322 0.537 0.3304 0.089 Uiso 1 1 calc R U . . .
C13 C 0.8720(11) 0.4540(5) 0.4033(6) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.8125(13) 0.3908(6) 0.4132(7) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.8632 0.3616 0.4557 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6751(13) 0.3709(6) 0.3585(7) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.6356 0.3276 0.3657 0.08 Uiso 1 1 calc R U . . .
C16 C 1.0220(12) 0.4800(6) 0.4622(7) 0.071(3) Uani 1 1 d . . . . .
H16A H 1.0889 0.4419 0.4842 0.085 Uiso 1 1 calc R U . . .
H16B H 1.0841 0.5083 0.4284 0.085 Uiso 1 1 calc R U . . .
B1 B 0.1094(13) 0.2493(4) 0.0641(6) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.223 0.2469 0.0367 0.049 Uiso 1 1 calc R U . . .
B2 B -0.0345(11) 0.2560(4) 0.2190(7) 0.041(2) Uani 1 1 d . . . . .
H2 H -0.0128 0.2575 0.2907 0.049 Uiso 1 1 calc R U . . .
B3 B -0.0992(11) 0.3291(5) 0.1562(7) 0.047(2) Uani 1 1 d . . . . .
H3 H -0.1217 0.3779 0.1862 0.057 Uiso 1 1 calc R U . . .
B4 B -0.0145(12) 0.3233(5) 0.0575(6) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.0163 0.369 0.023 0.057 Uiso 1 1 calc R U . . .
B5 B -0.0254(13) 0.1791(6) 0.0642(7) 0.053(2) Uani 1 1 d . . . . .
H5A H -0.0018 0.1304 0.0341 0.063 Uiso 1 1 calc R U . . .
B6 B -0.1096(13) 0.1833(6) 0.1625(8) 0.058(3) Uani 1 1 d . . . . .
H6A H -0.1394 0.1375 0.1971 0.07 Uiso 1 1 calc R U . . .
B7 B -0.2281(13) 0.2575(5) 0.1597(9) 0.056(3) Uani 1 1 d . . . . .
H7 H -0.3356 0.2603 0.1924 0.067 Uiso 1 1 calc R U . . .
B8 B -0.2180(13) 0.2980(6) 0.0569(8) 0.059(3) Uani 1 1 d . . . . .
H8A H -0.32 0.3268 0.0222 0.071 Uiso 1 1 calc R U . . .
B9 B -0.0882(14) 0.2496(5) -0.0004(7) 0.055(3) Uani 1 1 d . . . . .
H9A H -0.1038 0.2471 -0.0721 0.066 Uiso 1 1 calc R U . . .
B10 B -0.2244(13) 0.2101(6) 0.0615(8) 0.061(3) Uani 1 1 d . . . . .
H10 H -0.3308 0.1822 0.0301 0.073 Uiso 1 1 calc R U . . .
N1 N 0.5504(10) 0.0904(4) 0.3340(5) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.5974(10) 0.4088(5) 0.2976(6) 0.064(2) Uani 1 1 d . . . . .
Te1A Te 0.2978(5) 0.1569(3) 0.2219(3) 0.0516(9) Uani 0.580(15) 1 d . . P A 1
C3A C 0.185(3) 0.1136(15) 0.3167(19) 0.123(9) Uani 0.580(15) 1 d . . P A 1
H3A1 H 0.0712 0.1211 0.3034 0.185 Uiso 0.580(15) 1 calc R U P A 1
H3A2 H 0.2251 0.1336 0.3721 0.185 Uiso 0.580(15) 1 calc R U P A 1
H3A3 H 0.2066 0.0659 0.3189 0.185 Uiso 0.580(15) 1 calc R U P A 1
Te1B Te 0.2842(9) 0.1600(4) 0.2338(6) 0.0699(15) Uani 0.420(15) 1 d . . P A 2
C3B C 0.196(4) 0.0644(19) 0.209(3) 0.123(9) Uani 0.420(15) 1 d . . P A 2
H3B1 H 0.1372 0.0508 0.2545 0.185 Uiso 0.420(15) 1 calc R U P A 2
H3B2 H 0.2841 0.0337 0.2067 0.185 Uiso 0.420(15) 1 calc R U P A 2
H3B3 H 0.1261 0.0639 0.1541 0.185 Uiso 0.420(15) 1 calc R U P A 2
Te2 Te 0.30953(7) 0.34735(3) 0.20600(4) 0.0470(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B5 1.693(12) . ?
C1 B6 1.699(12) . ?
C1 B1 1.701(12) . ?
C1 C2 1.731(11) . ?
C1 B2 1.737(11) . ?
C1 Te1B 2.146(10) . ?
C1 Te1A 2.188(9) . ?
C2 B4 1.695(11) . ?
C2 B3 1.700(11) . ?
C2 B1 1.704(11) . ?
C2 B2 1.732(11) . ?
C2 Te2 2.171(7) . ?
C4 Te2 2.110(9) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 N1 1.304(13) . ?
C5 C6 1.376(13) . ?
C5 H5 0.93 . ?
C6 C7 1.373(13) . ?
C6 H6 0.93 . ?
C7 C8 1.382(13) . ?
C7 C10 1.502(11) . ?
C8 C9 1.386(12) . ?
C8 H8 0.93 . ?
C9 N1 1.321(13) . ?
C9 H9 0.93 . ?
C10 C10 1.530(16) 3_756 ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 N2 1.325(14) . ?
C11 C12 1.382(14) . ?
C11 H11 0.93 . ?
C12 C13 1.355(14) . ?
C12 H12 0.93 . ?
C13 C14 1.363(14) . ?
C13 C16 1.531(13) . ?
C14 C15 1.383(14) . ?
C14 H14 0.93 . ?
C15 N2 1.302(14) . ?
C15 H15 0.93 . ?
C16 C16 1.504(19) 3_766 ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
B1 B4 1.790(13) . ?
B1 B5 1.792(14) . ?
B1 B9 1.806(15) . ?
B1 H1 1.1 . ?
B2 B7 1.744(15) . ?
B2 B6 1.752(15) . ?
B2 B3 1.782(13) . ?
B2 H2 1.1 . ?
B3 B4 1.784(14) . ?
B3 B7 1.788(15) . ?
B3 B8 1.813(15) . ?
B3 H3 1.1 . ?
B4 B9 1.775(15) . ?
B4 B8 1.779(15) . ?
B4 H4 1.1 . ?
B5 B9 1.752(15) . ?
B5 B10 1.774(16) . ?
B5 B6 1.775(16) . ?
B5 H5A 1.1 . ?
B6 B7 1.770(16) . ?
B6 B10 1.792(16) . ?
B6 H6A 1.1 . ?
B7 B10 1.792(18) . ?
B7 B8 1.797(16) . ?
B7 H7 1.1 . ?
B8 B10 1.742(19) . ?
B8 B9 1.783(17) . ?
B8 H8A 1.1 . ?
B9 B10 1.779(17) . ?
B9 H9A 1.1 . ?
B10 H10 1.1 . ?
Te1A C3A 2.05(3) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
Te1B C3B 2.04(4) . ?
C3B H3B1 0.96 . ?
C3B H3B2 0.96 . ?
C3B H3B3 0.96 . ?

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
B5 C1 B6 63.1(6) . . ?
B5 C1 B1 63.7(6) . . ?
B6 C1 B1 115.2(7) . . ?
B5 C1 C2 109.3(6) . . ?
B6 C1 C2 109.0(6) . . ?
B1 C1 C2 59.5(4) . . ?
B5 C1 B2 112.5(6) . . ?
B6 C1 B2 61.3(6) . . ?
B1 C1 B2 111.8(6) . . ?
C2 C1 B2 59.9(4) . . ?
B5 C1 Te1B 126.4(6) . . ?
B6 C1 Te1B 121.2(6) . . ?
B1 C1 Te1B 119.1(6) . . ?
C2 C1 Te1B 116.5(5) . . ?
B2 C1 Te1B 113.8(6) . . ?
B5 C1 Te1A 121.9(6) . . ?
B6 C1 Te1A 124.5(6) . . ?
B1 C1 Te1A 113.8(5) . . ?
C2 C1 Te1A 117.4(4) . . ?
B2 C1 Te1A 119.8(5) . . ?
B4 C2 B3 63.4(5) . . ?
B4 C2 B1 63.6(5) . . ?
B3 C2 B1 116.0(7) . . ?
B4 C2 C1 109.5(6) . . ?
B3 C2 C1 110.8(6) . . ?
B1 C2 C1 59.4(4) . . ?
B4 C2 B2 113.3(6) . . ?
B3 C2 B2 62.5(5) . . ?
B1 C2 B2 111.8(6) . . ?
C1 C2 B2 60.2(4) . . ?
B4 C2 Te2 118.3(5) . . ?
B3 C2 Te2 123.8(5) . . ?
B1 C2 Te2 111.5(5) . . ?
C1 C2 Te2 118.5(4) . . ?
B2 C2 Te2 123.0(5) . . ?
Te2 C4 H4A 109.5 . . ?
Te2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Te2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 123.6(9) . . ?
N1 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C7 C6 C5 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 117.2(8) . . ?
C6 C7 C10 123.0(9) . . ?
C8 C7 C10 119.8(8) . . ?
C7 C8 C9 118.7(9) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.3(10) . . ?
N1 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C7 C10 C10 111.7(9) . 3_756 ?
C7 C10 H10A 109.3 . . ?
C10 C10 H10A 109.3 3_756 . ?
C7 C10 H10B 109.3 . . ?
C10 C10 H10B 109.3 3_756 . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C12 123.0(11) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.3(11) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.1(9) . . ?
C12 C13 C16 120.4(10) . . ?
C14 C13 C16 121.6(10) . . ?
C13 C14 C15 118.6(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 124.2(11) . . ?
N2 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C16 C16 C13 111.5(10) 3_766 . ?
C16 C16 H16A 109.3 3_766 . ?
C13 C16 H16A 109.3 . . ?
C16 C16 H16B 109.3 3_766 . ?
C13 C16 H16B 109.3 . . ?
H16A C16 H16B 108 . . ?
C1 B1 C2 61.1(5) . . ?
C1 B1 B4 106.5(6) . . ?
C2 B1 B4 58.0(5) . . ?
C1 B1 B5 57.9(5) . . ?
C2 B1 B5 106.0(7) . . ?
B4 B1 B5 105.8(8) . . ?
C1 B1 B9 104.2(7) . . ?
C2 B1 B9 104.3(7) . . ?
B4 B1 B9 59.1(6) . . ?
B5 B1 B9 58.3(6) . . ?
C1 B1 H1 122.8 . . ?
C2 B1 H1 122.9 . . ?
B4 B1 H1 122.8 . . ?
B5 B1 H1 123.4 . . ?
B9 B1 H1 124.3 . . ?
C2 B2 C1 59.9(5) . . ?
C2 B2 B7 105.6(7) . . ?
C1 B2 B7 106.1(7) . . ?
C2 B2 B6 106.5(7) . . ?
C1 B2 B6 58.3(5) . . ?
B7 B2 B6 60.8(6) . . ?
C2 B2 B3 57.9(5) . . ?
C1 B2 B3 106.8(6) . . ?
B7 B2 B3 60.9(6) . . ?
B6 B2 B3 109.6(8) . . ?
C2 B2 H2 123.6 . . ?
C1 B2 H2 123.1 . . ?
B7 B2 H2 122.2 . . ?
B6 B2 H2 121.4 . . ?
B3 B2 H2 121.4 . . ?
C2 B3 B2 59.6(5) . . ?
C2 B3 B4 58.1(5) . . ?
B2 B3 B4 106.8(7) . . ?
C2 B3 B7 105.1(7) . . ?
B2 B3 B7 58.5(6) . . ?
B4 B3 B7 107.2(8) . . ?
C2 B3 B8 104.1(7) . . ?
B2 B3 B8 105.9(7) . . ?
B4 B3 B8 59.3(6) . . ?
B7 B3 B8 59.9(7) . . ?
C2 B3 H3 124.2 . . ?
B2 B3 H3 122.6 . . ?
B4 B3 H3 122.3 . . ?
B7 B3 H3 122.6 . . ?
B8 B3 H3 123.3 . . ?
C2 B4 B9 106.1(7) . . ?
C2 B4 B8 105.9(7) . . ?
B9 B4 B8 60.2(7) . . ?
C2 B4 B3 58.5(5) . . ?
B9 B4 B3 109.5(8) . . ?
B8 B4 B3 61.2(6) . . ?
C2 B4 B1 58.5(5) . . ?
B9 B4 B1 60.9(6) . . ?
B8 B4 B1 108.6(7) . . ?
B3 B4 B1 107.8(7) . . ?
C2 B4 H4 124.4 . . ?
B9 B4 H4 121.2 . . ?
B8 B4 H4 121.6 . . ?
B3 B4 H4 121.1 . . ?
B1 B4 H4 121.6 . . ?
C1 B5 B9 106.9(7) . . ?
C1 B5 B10 106.3(8) . . ?
B9 B5 B10 60.6(7) . . ?
C1 B5 B6 58.6(5) . . ?
B9 B5 B6 109.2(8) . . ?
B10 B5 B6 60.7(7) . . ?
C1 B5 B1 58.4(5) . . ?
B9 B5 B1 61.3(6) . . ?
B10 B5 B1 109.0(8) . . ?
B6 B5 B1 107.2(7) . . ?
C1 B5 H5A 123.9 . . ?
B9 B5 H5A 120.8 . . ?
B10 B5 H5A 121.4 . . ?
B6 B5 H5A 121.6 . . ?
B1 B5 H5A 121.6 . . ?
C1 B6 B2 60.4(5) . . ?
C1 B6 B7 106.6(8) . . ?
B2 B6 B7 59.4(6) . . ?
C1 B6 B5 58.3(5) . . ?
B2 B6 B5 107.9(7) . . ?
B7 B6 B5 108.2(9) . . ?
C1 B6 B10 105.3(8) . . ?
B2 B6 B10 107.5(9) . . ?
B7 B6 B10 60.4(7) . . ?
B5 B6 B10 59.7(6) . . ?
C1 B6 H6A 123.4 . . ?
B2 B6 H6A 121.5 . . ?
B7 B6 H6A 121.8 . . ?
B5 B6 H6A 121.9 . . ?
B10 B6 H6A 122.5 . . ?
B2 B7 B6 59.8(6) . . ?
B2 B7 B3 60.6(6) . . ?
B6 B7 B3 108.5(7) . . ?
B2 B7 B10 107.8(7) . . ?
B6 B7 B10 60.4(6) . . ?
B3 B7 B10 107.6(8) . . ?
B2 B7 B8 108.2(7) . . ?
B6 B7 B8 106.9(8) . . ?
B3 B7 B8 60.8(6) . . ?
B10 B7 B8 58.1(7) . . ?
B2 B7 H7 121.5 . . ?
B6 B7 H7 121.8 . . ?
B3 B7 H7 121.1 . . ?
B10 B7 H7 122.4 . . ?
B8 B7 H7 122.4 . . ?
B10 B8 B4 108.4(7) . . ?
B10 B8 B9 60.6(7) . . ?
B4 B8 B9 59.8(6) . . ?
B10 B8 B7 60.8(7) . . ?
B4 B8 B7 107.0(7) . . ?
B9 B8 B7 108.4(7) . . ?
B10 B8 B3 108.7(7) . . ?
B4 B8 B3 59.6(6) . . ?
B9 B8 B3 107.8(7) . . ?
B7 B8 B3 59.4(6) . . ?
B10 B8 H8A 120.7 . . ?
B4 B8 H8A 122.2 . . ?
B9 B8 H8A 121.5 . . ?
B7 B8 H8A 121.9 . . ?
B3 B8 H8A 122 . . ?
B5 B9 B4 108.2(7) . . ?
B5 B9 B10 60.3(6) . . ?
B4 B9 B10 107.0(8) . . ?
B5 B9 B8 107.3(8) . . ?
B4 B9 B8 60.0(6) . . ?
B10 B9 B8 58.5(7) . . ?
B5 B9 B1 60.5(5) . . ?
B4 B9 B1 60.0(5) . . ?
B10 B9 B1 108.1(7) . . ?
B8 B9 B1 107.7(7) . . ?
B5 B9 H9A 121.5 . . ?
B4 B9 H9A 121.9 . . ?
B10 B9 H9A 122.4 . . ?
B8 B9 H9A 122.5 . . ?
B1 B9 H9A 121.4 . . ?
B8 B10 B5 108.1(8) . . ?
B8 B10 B9 60.8(6) . . ?
B5 B10 B9 59.1(6) . . ?
B8 B10 B6 108.4(8) . . ?
B5 B10 B6 59.7(6) . . ?
B9 B10 B6 107.2(7) . . ?
B8 B10 B7 61.1(6) . . ?
B5 B10 B7 107.2(7) . . ?
B9 B10 B7 108.8(8) . . ?
B6 B10 B7 59.2(6) . . ?
B8 B10 H10 120.7 . . ?
B5 B10 H10 122.4 . . ?
B9 B10 H10 121.7 . . ?
B6 B10 H10 122.3 . . ?
B7 B10 H10 121.6 . . ?
C5 N1 C9 117.6(8) . . ?
C15 N2 C11 116.6(9) . . ?
C3A Te1A C1 94.8(7) . . ?
Te1A C3A H3A1 109.5 . . ?
Te1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
Te1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C3B Te1B C1 94.5(9) . . ?
Te1B C3B H3B1 109.5 . . ?
Te1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Te1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C4 Te2 C2 95.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B5 C1 C2 B4 -0.9(8) . . . . ?
B6 C1 C2 B4 -68.1(8) . . . . ?
B1 C1 C2 B4 40.6(6) . . . . ?
B2 C1 C2 B4 -106.3(7) . . . . ?
Te1B C1 C2 B4 150.3(6) . . . . ?
Te1A C1 C2 B4 143.4(5) . . . . ?
B5 C1 C2 B3 67.2(8) . . . . ?
B6 C1 C2 B3 0.0(8) . . . . ?
B1 C1 C2 B3 108.7(7) . . . . ?
B2 C1 C2 B3 -38.2(6) . . . . ?
Te1B C1 C2 B3 -141.7(6) . . . . ?
Te1A C1 C2 B3 -148.6(6) . . . . ?
B5 C1 C2 B1 -41.4(7) . . . . ?
B6 C1 C2 B1 -108.7(7) . . . . ?
B2 C1 C2 B1 -146.9(7) . . . . ?
Te1B C1 C2 B1 109.7(7) . . . . ?
Te1A C1 C2 B1 102.8(6) . . . . ?
B5 C1 C2 B2 105.4(7) . . . . ?
B6 C1 C2 B2 38.2(7) . . . . ?
B1 C1 C2 B2 146.9(7) . . . . ?
Te1B C1 C2 B2 -103.4(6) . . . . ?
Te1A C1 C2 B2 -110.3(6) . . . . ?
B5 C1 C2 Te2 -140.8(6) . . . . ?
B6 C1 C2 Te2 152.0(6) . . . . ?
B1 C1 C2 Te2 -99.3(6) . . . . ?
B2 C1 C2 Te2 113.8(6) . . . . ?
Te1B C1 C2 Te2 10.4(7) . . . . ?
Te1A C1 C2 Te2 3.5(7) . . . . ?
N1 C5 C6 C7 -0.9(16) . . . . ?
C5 C6 C7 C8 -0.3(14) . . . . ?
C5 C6 C7 C10 178.4(9) . . . . ?
C6 C7 C8 C9 0.5(14) . . . . ?
C10 C7 C8 C9 -178.2(9) . . . . ?
C7 C8 C9 N1 0.4(16) . . . . ?
C6 C7 C10 C10 -100.7(13) . . . 3_756 ?
C8 C7 C10 C10 78.0(14) . . . 3_756 ?
N2 C11 C12 C13 4.1(19) . . . . ?
C11 C12 C13 C14 -0.3(17) . . . . ?
C11 C12 C13 C16 179.1(10) . . . . ?
C12 C13 C14 C15 -1.6(16) . . . . ?
C16 C13 C14 C15 179.0(9) . . . . ?
C13 C14 C15 N2 -0.1(18) . . . . ?
C12 C13 C16 C16 85.7(16) . . . 3_766 ?
C14 C13 C16 C16 -94.9(15) . . . 3_766 ?
B5 C1 B1 C2 135.8(7) . . . . ?
B6 C1 B1 C2 98.1(7) . . . . ?
B2 C1 B1 C2 30.6(6) . . . . ?
Te1B C1 B1 C2 -105.3(6) . . . . ?
Te1A C1 B1 C2 -109.0(5) . . . . ?
B5 C1 B1 B4 98.6(8) . . . . ?
B6 C1 B1 B4 60.8(9) . . . . ?
C2 C1 B1 B4 -37.3(5) . . . . ?
B2 C1 B1 B4 -6.6(9) . . . . ?
Te1B C1 B1 B4 -142.6(6) . . . . ?
Te1A C1 B1 B4 -146.2(6) . . . . ?
B6 C1 B1 B5 -37.8(7) . . . . ?
C2 C1 B1 B5 -135.8(7) . . . . ?
B2 C1 B1 B5 -105.2(7) . . . . ?
Te1B C1 B1 B5 118.8(7) . . . . ?
Te1A C1 B1 B5 115.2(6) . . . . ?
B5 C1 B1 B9 37.1(6) . . . . ?
B6 C1 B1 B9 -0.7(9) . . . . ?
C2 C1 B1 B9 -98.8(6) . . . . ?
B2 C1 B1 B9 -68.2(7) . . . . ?
Te1B C1 B1 B9 155.9(6) . . . . ?
Te1A C1 B1 B9 152.3(5) . . . . ?
B4 C2 B1 C1 -136.8(6) . . . . ?
B3 C2 B1 C1 -99.8(7) . . . . ?
B2 C2 B1 C1 -30.7(6) . . . . ?
Te2 C2 B1 C1 111.3(5) . . . . ?
B3 C2 B1 B4 37.0(7) . . . . ?
C1 C2 B1 B4 136.8(6) . . . . ?
B2 C2 B1 B4 106.0(7) . . . . ?
Te2 C2 B1 B4 -111.9(6) . . . . ?
B4 C2 B1 B5 -98.9(8) . . . . ?
B3 C2 B1 B5 -61.9(8) . . . . ?
C1 C2 B1 B5 37.9(5) . . . . ?
B2 C2 B1 B5 7.1(8) . . . . ?
Te2 C2 B1 B5 149.2(5) . . . . ?
B4 C2 B1 B9 -38.3(6) . . . . ?
B3 C2 B1 B9 -1.3(9) . . . . ?
C1 C2 B1 B9 98.5(6) . . . . ?
B2 C2 B1 B9 67.7(7) . . . . ?
Te2 C2 B1 B9 -150.2(5) . . . . ?
B4 C2 B2 C1 100.0(7) . . . . ?
B3 C2 B2 C1 139.3(7) . . . . ?
B1 C2 B2 C1 30.4(6) . . . . ?
Te2 C2 B2 C1 -106.5(5) . . . . ?
B4 C2 B2 B7 0.2(9) . . . . ?
B3 C2 B2 B7 39.5(7) . . . . ?
B1 C2 B2 B7 -69.4(8) . . . . ?
C1 C2 B2 B7 -99.8(7) . . . . ?
Te2 C2 B2 B7 153.7(5) . . . . ?
B4 C2 B2 B6 63.7(8) . . . . ?
B3 C2 B2 B6 103.1(9) . . . . ?
B1 C2 B2 B6 -5.8(9) . . . . ?
C1 C2 B2 B6 -36.2(6) . . . . ?
Te2 C2 B2 B6 -142.8(6) . . . . ?
B4 C2 B2 B3 -39.3(7) . . . . ?
B1 C2 B2 B3 -108.9(7) . . . . ?
C1 C2 B2 B3 -139.3(7) . . . . ?
Te2 C2 B2 B3 114.2(7) . . . . ?
B5 C1 B2 C2 -100.0(7) . . . . ?
B6 C1 B2 C2 -138.2(7) . . . . ?
B1 C1 B2 C2 -30.5(6) . . . . ?
Te1B C1 B2 C2 107.9(5) . . . . ?
Te1A C1 B2 C2 106.3(5) . . . . ?
B5 C1 B2 B7 -0.9(9) . . . . ?
B6 C1 B2 B7 -39.2(7) . . . . ?
B1 C1 B2 B7 68.5(8) . . . . ?
C2 C1 B2 B7 99.0(7) . . . . ?
Te1B C1 B2 B7 -153.1(6) . . . . ?
Te1A C1 B2 B7 -154.6(5) . . . . ?
B5 C1 B2 B6 38.3(8) . . . . ?
B1 C1 B2 B6 107.7(8) . . . . ?
C2 C1 B2 B6 138.2(7) . . . . ?
Te1B C1 B2 B6 -113.9(7) . . . . ?
Te1A C1 B2 B6 -115.4(7) . . . . ?
B5 C1 B2 B3 -64.8(8) . . . . ?
B6 C1 B2 B3 -103.0(9) . . . . ?
B1 C1 B2 B3 4.7(9) . . . . ?
C2 C1 B2 B3 35.2(6) . . . . ?
Te1B C1 B2 B3 143.1(6) . . . . ?
Te1A C1 B2 B3 141.5(6) . . . . ?
B4 C2 B3 B2 139.4(7) . . . . ?
B1 C2 B3 B2 102.3(7) . . . . ?
C1 C2 B3 B2 37.2(6) . . . . ?
Te2 C2 B3 B2 -113.1(6) . . . . ?
B1 C2 B3 B4 -37.1(7) . . . . ?
C1 C2 B3 B4 -102.1(6) . . . . ?
B2 C2 B3 B4 -139.4(7) . . . . ?
Te2 C2 B3 B4 107.6(7) . . . . ?
B4 C2 B3 B7 101.1(8) . . . . ?
B1 C2 B3 B7 64.1(9) . . . . ?
C1 C2 B3 B7 -1.0(9) . . . . ?
B2 C2 B3 B7 -38.2(7) . . . . ?
Te2 C2 B3 B7 -151.3(6) . . . . ?
B4 C2 B3 B8 39.0(7) . . . . ?
B1 C2 B3 B8 2.0(9) . . . . ?
C1 C2 B3 B8 -63.1(8) . . . . ?
B2 C2 B3 B8 -100.3(7) . . . . ?
Te2 C2 B3 B8 146.6(6) . . . . ?
C1 B2 B3 C2 -36.1(6) . . . . ?
B7 B2 B3 C2 -135.5(7) . . . . ?
B6 B2 B3 C2 -97.7(7) . . . . ?
C2 B2 B3 B4 35.3(6) . . . . ?
C1 B2 B3 B4 -0.8(9) . . . . ?
B7 B2 B3 B4 -100.2(8) . . . . ?
B6 B2 B3 B4 -62.4(9) . . . . ?
C2 B2 B3 B7 135.5(7) . . . . ?
C1 B2 B3 B7 99.4(7) . . . . ?
B6 B2 B3 B7 37.8(7) . . . . ?
C2 B2 B3 B8 97.3(7) . . . . ?
C1 B2 B3 B8 61.2(8) . . . . ?
B7 B2 B3 B8 -38.2(7) . . . . ?
B6 B2 B3 B8 -0.4(9) . . . . ?
B3 C2 B4 B9 -103.3(8) . . . . ?
B1 C2 B4 B9 39.5(7) . . . . ?
C1 C2 B4 B9 0.8(9) . . . . ?
B2 C2 B4 B9 -64.3(8) . . . . ?
Te2 C2 B4 B9 140.8(6) . . . . ?
B3 C2 B4 B8 -40.3(7) . . . . ?
B1 C2 B4 B8 102.4(8) . . . . ?
C1 C2 B4 B8 63.7(8) . . . . ?
B2 C2 B4 B8 -1.3(9) . . . . ?
Te2 C2 B4 B8 -156.2(6) . . . . ?
B1 C2 B4 B3 142.8(7) . . . . ?
C1 C2 B4 B3 104.1(6) . . . . ?
B2 C2 B4 B3 39.0(7) . . . . ?
Te2 C2 B4 B3 -115.9(6) . . . . ?
B3 C2 B4 B1 -142.8(7) . . . . ?
C1 C2 B4 B1 -38.7(6) . . . . ?
B2 C2 B4 B1 -103.8(7) . . . . ?
Te2 C2 B4 B1 101.3(6) . . . . ?
B2 B3 B4 C2 -35.9(6) . . . . ?
B7 B3 B4 C2 -97.4(7) . . . . ?
B8 B3 B4 C2 -134.7(7) . . . . ?
C2 B3 B4 B9 97.4(7) . . . . ?
B2 B3 B4 B9 61.5(9) . . . . ?
B7 B3 B4 B9 0.0(9) . . . . ?
B8 B3 B4 B9 -37.3(7) . . . . ?
C2 B3 B4 B8 134.7(7) . . . . ?
B2 B3 B4 B8 98.8(8) . . . . ?
B7 B3 B4 B8 37.3(7) . . . . ?
C2 B3 B4 B1 32.8(6) . . . . ?
B2 B3 B4 B1 -3.1(10) . . . . ?
B7 B3 B4 B1 -64.6(9) . . . . ?
B8 B3 B4 B1 -101.9(8) . . . . ?
C1 B1 B4 C2 38.7(6) . . . . ?
B5 B1 B4 C2 99.2(7) . . . . ?
B9 B1 B4 C2 135.6(7) . . . . ?
C1 B1 B4 B9 -96.9(7) . . . . ?
C2 B1 B4 B9 -135.6(7) . . . . ?
B5 B1 B4 B9 -36.4(7) . . . . ?
C1 B1 B4 B8 -58.9(9) . . . . ?
C2 B1 B4 B8 -97.6(7) . . . . ?
B5 B1 B4 B8 1.7(9) . . . . ?
B9 B1 B4 B8 38.0(7) . . . . ?
C1 B1 B4 B3 5.9(9) . . . . ?
C2 B1 B4 B3 -32.8(6) . . . . ?
B5 B1 B4 B3 66.5(9) . . . . ?
B9 B1 B4 B3 102.8(8) . . . . ?
B6 C1 B5 B9 102.6(9) . . . . ?
B1 C1 B5 B9 -39.0(7) . . . . ?
C2 C1 B5 B9 0.5(9) . . . . ?
B2 C1 B5 B9 65.1(9) . . . . ?
Te1B C1 B5 B9 -147.0(7) . . . . ?
Te1A C1 B5 B9 -141.8(7) . . . . ?
B6 C1 B5 B10 39.1(8) . . . . ?
B1 C1 B5 B10 -102.5(8) . . . . ?
C2 C1 B5 B10 -63.0(8) . . . . ?
B2 C1 B5 B10 1.5(10) . . . . ?
Te1B C1 B5 B10 149.4(7) . . . . ?
Te1A C1 B5 B10 154.6(6) . . . . ?
B1 C1 B5 B6 -141.6(8) . . . . ?
C2 C1 B5 B6 -102.1(7) . . . . ?
B2 C1 B5 B6 -37.5(7) . . . . ?
Te1B C1 B5 B6 110.4(8) . . . . ?
Te1A C1 B5 B6 115.6(7) . . . . ?
B6 C1 B5 B1 141.6(8) . . . . ?
C2 C1 B5 B1 39.5(6) . . . . ?
B2 C1 B5 B1 104.1(7) . . . . ?
Te1B C1 B5 B1 -108.0(7) . . . . ?
Te1A C1 B5 B1 -102.8(6) . . . . ?
C2 B1 B5 C1 -39.4(6) . . . . ?
B4 B1 B5 C1 -99.9(7) . . . . ?
B9 B1 B5 C1 -136.6(8) . . . . ?
C1 B1 B5 B9 136.6(8) . . . . ?
C2 B1 B5 B9 97.2(7) . . . . ?
B4 B1 B5 B9 36.7(7) . . . . ?
C1 B1 B5 B10 97.9(8) . . . . ?
C2 B1 B5 B10 58.5(9) . . . . ?
B4 B1 B5 B10 -2.0(10) . . . . ?
B9 B1 B5 B10 -38.7(7) . . . . ?
C1 B1 B5 B6 33.7(7) . . . . ?
C2 B1 B5 B6 -5.6(9) . . . . ?
B4 B1 B5 B6 -66.1(9) . . . . ?
B9 B1 B5 B6 -102.9(9) . . . . ?
B5 C1 B6 B2 -140.1(8) . . . . ?
B1 C1 B6 B2 -102.1(7) . . . . ?
C2 C1 B6 B2 -37.6(6) . . . . ?
Te1B C1 B6 B2 101.9(7) . . . . ?
Te1A C1 B6 B2 108.2(7) . . . . ?
B5 C1 B6 B7 -101.4(9) . . . . ?
B1 C1 B6 B7 -63.4(9) . . . . ?
C2 C1 B6 B7 1.1(9) . . . . ?
B2 C1 B6 B7 38.7(7) . . . . ?
Te1B C1 B6 B7 140.5(7) . . . . ?
Te1A C1 B6 B7 146.9(7) . . . . ?
B1 C1 B6 B5 38.0(7) . . . . ?
C2 C1 B6 B5 102.5(7) . . . . ?
B2 C1 B6 B5 140.1(8) . . . . ?
Te1B C1 B6 B5 -118.0(7) . . . . ?
Te1A C1 B6 B5 -111.7(7) . . . . ?
B5 C1 B6 B10 -38.3(7) . . . . ?
B1 C1 B6 B10 -0.3(10) . . . . ?
C2 C1 B6 B10 64.2(8) . . . . ?
B2 C1 B6 B10 101.7(9) . . . . ?
Te1B C1 B6 B10 -156.4(7) . . . . ?
Te1A C1 B6 B10 -150.0(7) . . . . ?
C2 B2 B6 C1 36.9(6) . . . . ?
B7 B2 B6 C1 135.9(8) . . . . ?
B3 B2 B6 C1 98.0(7) . . . . ?
C2 B2 B6 B7 -99.0(7) . . . . ?
C1 B2 B6 B7 -135.9(8) . . . . ?
B3 B2 B6 B7 -37.9(7) . . . . ?
C2 B2 B6 B5 1.9(10) . . . . ?
C1 B2 B6 B5 -35.0(6) . . . . ?
B7 B2 B6 B5 100.9(9) . . . . ?
B3 B2 B6 B5 63.0(9) . . . . ?
C2 B2 B6 B10 -61.0(9) . . . . ?
C1 B2 B6 B10 -97.9(8) . . . . ?
B7 B2 B6 B10 38.0(7) . . . . ?
B3 B2 B6 B10 0.1(10) . . . . ?
B9 B5 B6 C1 -98.5(8) . . . . ?
B10 B5 B6 C1 -136.1(8) . . . . ?
B1 B5 B6 C1 -33.6(6) . . . . ?
C1 B5 B6 B2 35.9(6) . . . . ?
B9 B5 B6 B2 -62.6(9) . . . . ?
B10 B5 B6 B2 -100.2(9) . . . . ?
B1 B5 B6 B2 2.3(10) . . . . ?
C1 B5 B6 B7 98.7(8) . . . . ?
B9 B5 B6 B7 0.2(10) . . . . ?
B10 B5 B6 B7 -37.4(8) . . . . ?
B1 B5 B6 B7 65.1(9) . . . . ?
C1 B5 B6 B10 136.1(8) . . . . ?
B9 B5 B6 B10 37.6(7) . . . . ?
B1 B5 B6 B10 102.5(8) . . . . ?
C2 B2 B7 B6 100.5(7) . . . . ?
C1 B2 B7 B6 38.0(6) . . . . ?
B3 B2 B7 B6 138.6(8) . . . . ?
C2 B2 B7 B3 -38.1(6) . . . . ?
C1 B2 B7 B3 -100.5(7) . . . . ?
B6 B2 B7 B3 -138.6(8) . . . . ?
C2 B2 B7 B10 62.5(8) . . . . ?
C1 B2 B7 B10 0.0(9) . . . . ?
B6 B2 B7 B10 -38.0(7) . . . . ?
B3 B2 B7 B10 100.5(8) . . . . ?
C2 B2 B7 B8 1.1(9) . . . . ?
C1 B2 B7 B8 -61.4(8) . . . . ?
B6 B2 B7 B8 -99.4(9) . . . . ?
B3 B2 B7 B8 39.2(7) . . . . ?
C1 B6 B7 B2 -39.1(7) . . . . ?
B5 B6 B7 B2 -100.5(8) . . . . ?
B10 B6 B7 B2 -137.6(8) . . . . ?
C1 B6 B7 B3 -1.7(11) . . . . ?
B2 B6 B7 B3 37.4(8) . . . . ?
B5 B6 B7 B3 -63.1(10) . . . . ?
B10 B6 B7 B3 -100.1(9) . . . . ?
C1 B6 B7 B10 98.4(8) . . . . ?
B2 B6 B7 B10 137.6(8) . . . . ?
B5 B6 B7 B10 37.1(7) . . . . ?
C1 B6 B7 B8 62.4(10) . . . . ?
B2 B6 B7 B8 101.5(8) . . . . ?
B5 B6 B7 B8 1.0(10) . . . . ?
B10 B6 B7 B8 -36.0(8) . . . . ?
C2 B3 B7 B2 38.8(6) . . . . ?
B4 B3 B7 B2 99.5(7) . . . . ?
B8 B3 B7 B2 136.6(7) . . . . ?
C2 B3 B7 B6 1.7(11) . . . . ?
B2 B3 B7 B6 -37.1(8) . . . . ?
B4 B3 B7 B6 62.4(10) . . . . ?
B8 B3 B7 B6 99.5(9) . . . . ?
C2 B3 B7 B10 -62.2(9) . . . . ?
B2 B3 B7 B10 -101.0(8) . . . . ?
B4 B3 B7 B10 -1.5(9) . . . . ?
B8 B3 B7 B10 35.6(7) . . . . ?
C2 B3 B7 B8 -97.8(7) . . . . ?
B2 B3 B7 B8 -136.6(7) . . . . ?
B4 B3 B7 B8 -37.1(7) . . . . ?
C2 B4 B8 B10 -62.2(9) . . . . ?
B9 B4 B8 B10 37.5(7) . . . . ?
B3 B4 B8 B10 -101.3(8) . . . . ?
B1 B4 B8 B10 -0.8(10) . . . . ?
C2 B4 B8 B9 -99.8(7) . . . . ?
B3 B4 B8 B9 -138.8(7) . . . . ?
B1 B4 B8 B9 -38.3(7) . . . . ?
C2 B4 B8 B7 2.0(10) . . . . ?
B9 B4 B8 B7 101.7(8) . . . . ?
B3 B4 B8 B7 -37.1(7) . . . . ?
B1 B4 B8 B7 63.4(9) . . . . ?
C2 B4 B8 B3 39.0(6) . . . . ?
B9 B4 B8 B3 138.8(7) . . . . ?
B1 B4 B8 B3 100.5(7) . . . . ?
B2 B7 B8 B10 100.1(8) . . . . ?
B6 B7 B8 B10 37.1(7) . . . . ?
B3 B7 B8 B10 139.2(7) . . . . ?
B2 B7 B8 B4 -1.9(10) . . . . ?
B6 B7 B8 B4 -64.9(10) . . . . ?
B3 B7 B8 B4 37.1(7) . . . . ?
B10 B7 B8 B4 -102.0(8) . . . . ?
B2 B7 B8 B9 61.1(10) . . . . ?
B6 B7 B8 B9 -1.9(10) . . . . ?
B3 B7 B8 B9 100.2(8) . . . . ?
B10 B7 B8 B9 -39.0(8) . . . . ?
B2 B7 B8 B3 -39.1(7) . . . . ?
B6 B7 B8 B3 -102.1(8) . . . . ?
B10 B7 B8 B3 -139.2(7) . . . . ?
C2 B3 B8 B10 62.4(9) . . . . ?
B2 B3 B8 B10 0.5(9) . . . . ?
B4 B3 B8 B10 100.9(8) . . . . ?
B7 B3 B8 B10 -37.1(7) . . . . ?
C2 B3 B8 B4 -38.5(6) . . . . ?
B2 B3 B8 B4 -100.4(7) . . . . ?
B7 B3 B8 B4 -137.9(7) . . . . ?
C2 B3 B8 B9 -1.8(9) . . . . ?
B2 B3 B8 B9 -63.7(9) . . . . ?
B4 B3 B8 B9 36.7(7) . . . . ?
B7 B3 B8 B9 -101.2(8) . . . . ?
C2 B3 B8 B7 99.5(7) . . . . ?
B2 B3 B8 B7 37.6(6) . . . . ?
B4 B3 B8 B7 137.9(7) . . . . ?
C1 B5 B9 B4 0.0(11) . . . . ?
B10 B5 B9 B4 99.6(9) . . . . ?
B6 B5 B9 B4 61.9(10) . . . . ?
B1 B5 B9 B4 -37.7(7) . . . . ?
C1 B5 B9 B10 -99.6(8) . . . . ?
B6 B5 B9 B10 -37.6(7) . . . . ?
B1 B5 B9 B10 -137.2(8) . . . . ?
C1 B5 B9 B8 -63.3(9) . . . . ?
B10 B5 B9 B8 36.2(7) . . . . ?
B6 B5 B9 B8 -1.4(10) . . . . ?
B1 B5 B9 B8 -101.0(8) . . . . ?
C1 B5 B9 B1 37.7(6) . . . . ?
B10 B5 B9 B1 137.2(8) . . . . ?
B6 B5 B9 B1 99.6(7) . . . . ?
C2 B4 B9 B5 -0.5(10) . . . . ?
B8 B4 B9 B5 -99.8(9) . . . . ?
B3 B4 B9 B5 -62.1(10) . . . . ?
B1 B4 B9 B5 37.9(7) . . . . ?
C2 B4 B9 B10 63.1(9) . . . . ?
B8 B4 B9 B10 -36.3(7) . . . . ?
B3 B4 B9 B10 1.5(9) . . . . ?
B1 B4 B9 B10 101.5(8) . . . . ?
C2 B4 B9 B8 99.3(7) . . . . ?
B3 B4 B9 B8 37.7(7) . . . . ?
B1 B4 B9 B8 137.7(7) . . . . ?
C2 B4 B9 B1 -38.4(6) . . . . ?
B8 B4 B9 B1 -137.7(7) . . . . ?
B3 B4 B9 B1 -100.0(7) . . . . ?
B10 B8 B9 B5 -37.0(7) . . . . ?
B4 B8 B9 B5 101.4(8) . . . . ?
B7 B8 B9 B5 2.0(10) . . . . ?
B3 B8 B9 B5 64.8(9) . . . . ?
B10 B8 B9 B4 -138.4(7) . . . . ?
B7 B8 B9 B4 -99.4(8) . . . . ?
B3 B8 B9 B4 -36.6(7) . . . . ?
B4 B8 B9 B10 138.4(7) . . . . ?
B7 B8 B9 B10 39.0(8) . . . . ?
B3 B8 B9 B10 101.8(8) . . . . ?
B10 B8 B9 B1 -100.7(7) . . . . ?
B4 B8 B9 B1 37.7(7) . . . . ?
B7 B8 B9 B1 -61.7(10) . . . . ?
B3 B8 B9 B1 1.1(10) . . . . ?
C1 B1 B9 B5 -36.9(6) . . . . ?
C2 B1 B9 B5 -100.1(7) . . . . ?
B4 B1 B9 B5 -137.9(8) . . . . ?
C1 B1 B9 B4 101.0(7) . . . . ?
C2 B1 B9 B4 37.7(6) . . . . ?
B5 B1 B9 B4 137.9(8) . . . . ?
C1 B1 B9 B10 1.5(9) . . . . ?
C2 B1 B9 B10 -61.8(8) . . . . ?
B4 B1 B9 B10 -99.5(8) . . . . ?
B5 B1 B9 B10 38.3(7) . . . . ?
C1 B1 B9 B8 63.3(8) . . . . ?
C2 B1 B9 B8 0.0(9) . . . . ?
B4 B1 B9 B8 -37.7(7) . . . . ?
B5 B1 B9 B8 100.2(9) . . . . ?
B4 B8 B10 B5 -0.5(10) . . . . ?
B9 B8 B10 B5 36.7(7) . . . . ?
B7 B8 B10 B5 -100.1(8) . . . . ?
B3 B8 B10 B5 -63.7(10) . . . . ?
B4 B8 B10 B9 -37.2(7) . . . . ?
B7 B8 B10 B9 -136.8(8) . . . . ?
B3 B8 B10 B9 -100.4(8) . . . . ?
B4 B8 B10 B6 62.7(10) . . . . ?
B9 B8 B10 B6 99.9(8) . . . . ?
B7 B8 B10 B6 -36.9(7) . . . . ?
B3 B8 B10 B6 -0.4(10) . . . . ?
B4 B8 B10 B7 99.6(8) . . . . ?
B9 B8 B10 B7 136.8(8) . . . . ?
B3 B8 B10 B7 36.4(7) . . . . ?
C1 B5 B10 B8 63.0(9) . . . . ?
B9 B5 B10 B8 -37.5(7) . . . . ?
B6 B5 B10 B8 101.1(9) . . . . ?
B1 B5 B10 B8 1.5(10) . . . . ?
C1 B5 B10 B9 100.5(8) . . . . ?
B6 B5 B10 B9 138.6(8) . . . . ?
B1 B5 B10 B9 39.0(7) . . . . ?
C1 B5 B10 B6 -38.1(7) . . . . ?
B9 B5 B10 B6 -138.6(8) . . . . ?
B1 B5 B10 B6 -99.6(8) . . . . ?
C1 B5 B10 B7 -1.5(10) . . . . ?
B9 B5 B10 B7 -102.0(9) . . . . ?
B6 B5 B10 B7 36.6(7) . . . . ?
B1 B5 B10 B7 -62.9(10) . . . . ?
B5 B9 B10 B8 138.6(8) . . . . ?
B4 B9 B10 B8 36.9(6) . . . . ?
B1 B9 B10 B8 100.1(7) . . . . ?
B4 B9 B10 B5 -101.6(8) . . . . ?
B8 B9 B10 B5 -138.6(8) . . . . ?
B1 B9 B10 B5 -38.4(7) . . . . ?
B5 B9 B10 B6 36.7(7) . . . . ?
B4 B9 B10 B6 -64.9(9) . . . . ?
B8 B9 B10 B6 -101.8(9) . . . . ?
B1 B9 B10 B6 -1.7(10) . . . . ?
B5 B9 B10 B7 99.3(8) . . . . ?
B4 B9 B10 B7 -2.4(10) . . . . ?
B8 B9 B10 B7 -39.3(7) . . . . ?
B1 B9 B10 B7 60.9(9) . . . . ?
C1 B6 B10 B8 -63.0(10) . . . . ?
B2 B6 B10 B8 0.2(10) . . . . ?
B7 B6 B10 B8 37.7(7) . . . . ?
B5 B6 B10 B8 -100.7(9) . . . . ?
C1 B6 B10 B5 37.7(7) . . . . ?
B2 B6 B10 B5 100.9(8) . . . . ?
B7 B6 B10 B5 138.4(8) . . . . ?
C1 B6 B10 B9 1.3(10) . . . . ?
B2 B6 B10 B9 64.5(9) . . . . ?
B7 B6 B10 B9 102.0(9) . . . . ?
B5 B6 B10 B9 -36.4(7) . . . . ?
C1 B6 B10 B7 -100.7(8) . . . . ?
B2 B6 B10 B7 -37.5(7) . . . . ?
B5 B6 B10 B7 -138.4(8) . . . . ?
B2 B7 B10 B8 -100.7(7) . . . . ?
B6 B7 B10 B8 -138.5(8) . . . . ?
B3 B7 B10 B8 -36.8(7) . . . . ?
B2 B7 B10 B5 0.9(10) . . . . ?
B6 B7 B10 B5 -36.9(7) . . . . ?
B3 B7 B10 B5 64.8(10) . . . . ?
B8 B7 B10 B5 101.6(8) . . . . ?
B2 B7 B10 B9 -61.5(9) . . . . ?
B6 B7 B10 B9 -99.3(8) . . . . ?
B3 B7 B10 B9 2.4(10) . . . . ?
B8 B7 B10 B9 39.2(7) . . . . ?
B2 B7 B10 B6 37.8(7) . . . . ?
B3 B7 B10 B6 101.7(8) . . . . ?
B8 B7 B10 B6 138.5(8) . . . . ?
C6 C5 N1 C9 1.7(16) . . . . ?
C8 C9 N1 C5 -1.5(16) . . . . ?
C14 C15 N2 C11 3.7(17) . . . . ?
C12 C11 N2 C15 -5.7(18) . . . . ?



# END of CIF
