#------------------------------------------------------------------------------
#$Date: 2023-10-18 00:55:38 +0300 (Wed, 18 Oct 2023) $
#$Revision: 287002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132212
loop_
_publ_author_name
'Beau, Maxime'
'Jeannin, olivier'
'Fourmigué, Marc'
'Aubert, Emmanuel'
'Espinosa, Enrique'
'Lee, Sunhee'
'Han, Won-Sik'
'Jeon, Ie-Rang'
_publ_section_title
;
 Carborane-based heteromolecular extended networks driven by directional
 C--Te•••N chalcogen bonding interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04338J
_journal_year                    2023
_chemical_formula_moiety         'C14 H17 N4, C4 H16 B9 Se2'
_chemical_formula_sum            'C18 H33 B9 N4 Se2'
_chemical_formula_weight         560.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2023-05-23T09:14:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.699(2)
_cell_angle_beta                 107.0700(10)
_cell_angle_gamma                110.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4316(4)
_cell_length_b                   11.7393(6)
_cell_length_c                   13.1695(7)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     1287.58(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.022
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.444
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+1.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0
_reflns_number_gt                4668
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04338j2.cif
_cod_data_source_block           shelx
_cod_database_code               7132212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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_
_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_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_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) . . . . ?
