#------------------------------------------------------------------------------
#$Date: 2022-04-19 17:22:03 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559056.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_1559056
loop_
_publ_author_name
'Pranckevicius, Conor'
'Weber, Marco'
'Krummenacher, Ivo'
'Phukan, Ashwini K.'
'Braunschweig, Holger'
_publ_section_title
;
 Phosphinoborylenes as stable sources of fleeting borylenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04826G
_journal_year                    2020
_chemical_formula_sum            'C30 H48 B2 N3 Se'
_chemical_formula_weight         551.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.4150(10)
_cell_angle_beta                 90.4870(10)
_cell_angle_gamma                91.6220(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5614(4)
_cell_length_b                   15.9406(5)
_cell_length_c                   19.9983(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.79
_cell_volume                     3044.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103336
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+1.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12389
_reflns_number_total             13909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04826g2.cif
_cod_data_source_block           copr088_0m
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H96 B4 N6 Se2'
_cod_original_formula_weight         1102.58
_cod_original_formula_units_Z            2
_cod_database_code               1559056
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Se1 Se -0.02017(2) 0.34198(2) 0.83060(2) 0.01866(5) Uani 1 1 d . . . . .
Se2 Se 0.48613(2) 0.65528(2) 0.67438(2) 0.01685(5) Uani 1 1 d . . . . .
N1 N 0.24213(12) 0.20908(7) 0.77400(6) 0.0137(2) Uani 1 1 d . . . . .
N2 N -0.13149(14) 0.13552(8) 0.92885(7) 0.0205(3) Uani 1 1 d . . . . .
N3 N -0.01214(14) 0.24706(8) 0.99990(6) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.75930(12) 0.78924(7) 0.73473(6) 0.0130(2) Uani 1 1 d . . . . .
N5 N 0.42403(15) 0.82701(9) 0.53857(7) 0.0227(3) Uani 1 1 d . . . . .
N6 N 0.61102(14) 0.72791(9) 0.50568(6) 0.0220(3) Uani 1 1 d . . . . .
C1 C -0.15989(16) 0.36879(9) 0.89619(7) 0.0172(3) Uani 1 1 d . . . . .
C2 C -0.28325(17) 0.32114(11) 0.90032(8) 0.0246(3) Uani 1 1 d . . . . .
H5 H -0.2987 0.2728 0.8715 0.030 Uiso 1 1 calc R U . . .
C3 C -0.38444(19) 0.34443(13) 0.94694(10) 0.0349(4) Uani 1 1 d . . . . .
H1 H -0.4682 0.3115 0.9502 0.042 Uiso 1 1 calc R U . . .
C4 C -0.3629(2) 0.41538(13) 0.98831(10) 0.0384(5) Uani 1 1 d . . . . .
H4 H -0.4322 0.4311 1.0199 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2419(2) 0.46330(12) 0.98401(9) 0.0352(4) Uani 1 1 d . . . . .
H3 H -0.2277 0.5121 1.0125 0.042 Uiso 1 1 calc R U . . .
C6 C -0.13986(19) 0.44044(10) 0.93787(8) 0.0242(3) Uani 1 1 d . . . . .
H2 H -0.0564 0.4738 0.9348 0.029 Uiso 1 1 calc R U . . .
B1\ B 0.05520(17) 0.23797(10) 0.86674(8) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.17604(14) 0.19356(9) 0.83316(7) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.24578(15) 0.11794(9) 0.86364(7) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.15016(17) 0.03869(10) 0.85655(9) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.1197 0.0299 0.8098 0.034 Uiso 1 1 calc R U . . .
H7 H 0.0681 0.0458 0.8851 0.034 Uiso 1 1 calc R U . . .
H8 H 0.2017 -0.0101 0.8703 0.034 Uiso 1 1 calc R U . . .
C11 C 0.38008(16) 0.10908(10) 0.82257(8) 0.0193(3) Uani 1 1 d . . . . .
H33 H 0.4596 0.1387 0.8462 0.023 Uiso 1 1 calc R U . . .
H32 H 0.4026 0.0491 0.8159 0.023 Uiso 1 1 calc R U . . .
C12 C 0.35385(15) 0.14781(9) 0.75519(8) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.30240(18) 0.08352(11) 0.70095(9) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.2149 0.0565 0.7152 0.041 Uiso 1 1 calc R U . . .
H10 H 0.3732 0.0409 0.6937 0.041 Uiso 1 1 calc R U . . .
H9 H 0.2862 0.1119 0.6592 0.041 Uiso 1 1 calc R U . . .
C14 C 0.48755(16) 0.19007(11) 0.73003(9) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.4652 0.2236 0.6916 0.037 Uiso 1 1 calc R U . . .
H13 H 0.5541 0.1470 0.7165 0.037 Uiso 1 1 calc R U . . .
H12 H 0.5292 0.2267 0.7659 0.037 Uiso 1 1 calc R U . . .
C15 C 0.20565(14) 0.27581(9) 0.73073(7) 0.0133(3) Uani 1 1 d . . . . .
C16 C 0.09781(15) 0.26338(9) 0.68236(7) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.00819(16) 0.18335(10) 0.67287(8) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.0407 0.1421 0.7056 0.024 Uiso 1 1 calc R U . . .
C18 C -0.14696(17) 0.19948(12) 0.68582(9) 0.0278(4) Uani 1 1 d . . . . .
H17 H -0.1569 0.2275 0.7300 0.042 Uiso 1 1 calc R U . . .
H16 H -0.1999 0.1459 0.6843 0.042 Uiso 1 1 calc R U . . .
H15 H -0.1831 0.2354 0.6514 0.042 Uiso 1 1 calc R U . . .
C19 C 0.02204(19) 0.14377(12) 0.60188(9) 0.0294(4) Uani 1 1 d . . . . .
H20 H -0.0195 0.1805 0.5695 0.044 Uiso 1 1 calc R U . . .
H19 H -0.0268 0.0888 0.5992 0.044 Uiso 1 1 calc R U . . .
H18 H 0.1212 0.1368 0.5917 0.044 Uiso 1 1 calc R U . . .
C20 C 0.06917(16) 0.32932(10) 0.64105(7) 0.0187(3) Uani 1 1 d . . . . .
H22 H -0.0029 0.3219 0.6082 0.022 Uiso 1 1 calc R U . . .
C21 C 0.14308(17) 0.40519(10) 0.64672(8) 0.0207(3) Uani 1 1 d . . . . .
H23 H 0.1229 0.4488 0.6175 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24655(16) 0.41712(9) 0.69519(8) 0.0187(3) Uani 1 1 d . . . . .
H31 H 0.2964 0.4695 0.6993 0.022 Uiso 1 1 calc R U . . .
C23 C 0.27925(15) 0.35370(9) 0.73826(7) 0.0157(3) Uani 1 1 d . . . . .
C24 C 0.39107(16) 0.37356(10) 0.79162(8) 0.0196(3) Uani 1 1 d . . . . .
H30 H 0.4098 0.3208 0.8151 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3412(2) 0.43933(11) 0.84372(9) 0.0300(4) Uani 1 1 d . . . . .
H26 H 0.3256 0.4923 0.8220 0.045 Uiso 1 1 calc R U . . .
H25 H 0.4125 0.4484 0.8790 0.045 Uiso 1 1 calc R U . . .
H24 H 0.2536 0.4193 0.8634 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52866(17) 0.40457(11) 0.76047(9) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.5541 0.3658 0.7235 0.040 Uiso 1 1 calc R U . . .
H27 H 0.6031 0.4070 0.7946 0.040 Uiso 1 1 calc R U . . .
H28 H 0.5165 0.4607 0.7435 0.040 Uiso 1 1 calc R U . . .
C27 C 0.28457(17) 0.13244(11) 0.93796(8) 0.0230(3) Uani 1 1 d . . . . .
H36 H 0.3399 0.0857 0.9527 0.034 Uiso 1 1 calc R U . . .
H34 H 0.1990 0.1359 0.9645 0.034 Uiso 1 1 calc R U . . .
H35 H 0.3396 0.1850 0.9442 0.034 Uiso 1 1 calc R U . . .
B2 B -0.03221(17) 0.20466(10) 0.93606(8) 0.0155(3) Uani 1 1 d . . . . .
C29 C -0.1758(2) 0.08145(12) 0.98211(10) 0.0357(4) Uani 1 1 d . . . . .
H39 H -0.2754 0.0891 0.9910 0.054 Uiso 1 1 calc R U . . .
H38 H -0.1212 0.0962 1.0228 0.054 Uiso 1 1 calc R U . . .
H37 H -0.1608 0.0227 0.9684 0.054 Uiso 1 1 calc R U . . .
C30 C -0.19083(17) 0.10750(11) 0.86453(9) 0.0271(4) Uani 1 1 d . . . . .
H42 H -0.1489 0.1406 0.8293 0.041 Uiso 1 1 calc R U . . .
H41 H -0.2922 0.1150 0.8649 0.041 Uiso 1 1 calc R U . . .
H40 H -0.1715 0.0480 0.8560 0.041 Uiso 1 1 calc R U . . .
C31 C -0.12027(19) 0.25415(12) 1.05082(8) 0.0280(4) Uani 1 1 d . . . . .
H44 H -0.2082 0.2287 1.0331 0.042 Uiso 1 1 calc R U . . .
H43 H -0.1338 0.3136 1.0629 0.042 Uiso 1 1 calc R U . . .
H45 H -0.0913 0.2250 1.0906 0.042 Uiso 1 1 calc R U . . .
C32 C 0.10545(18) 0.30503(11) 1.01389(8) 0.0264(3) Uani 1 1 d . . . . .
H47 H 0.1666 0.3061 0.9748 0.040 Uiso 1 1 calc R U . . .
H48 H 0.1583 0.2867 1.0526 0.040 Uiso 1 1 calc R U . . .
H46 H 0.0708 0.3615 1.0237 0.040 Uiso 1 1 calc R U . . .
C33 C 0.35068(15) 0.62726(9) 0.60417(7) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.38789(18) 0.58337(10) 0.54543(8) 0.0239(3) Uani 1 1 d . . . . .
H49 H 0.4819 0.5673 0.5390 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2872(2) 0.56319(12) 0.49638(9) 0.0319(4) Uani 1 1 d . . . . .
H53 H 0.3131 0.5342 0.4561 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1501(2) 0.58487(12) 0.50560(10) 0.0340(4) Uani 1 1 d . . . . .
H52 H 0.0817 0.5706 0.4720 0.041 Uiso 1 1 calc R U . . .
C37 C 0.11237(18) 0.62750(12) 0.56392(11) 0.0345(4) Uani 1 1 d . . . . .
H50 H 0.0178 0.6424 0.5704 0.041 Uiso 1 1 calc R U . . .
C38 C 0.21226(17) 0.64873(11) 0.61318(9) 0.0256(3) Uani 1 1 d . . . . .
H51 H 0.1856 0.6781 0.6532 0.031 Uiso 1 1 calc R U . . .
B4 B 0.57880(17) 0.75640(10) 0.63754(8) 0.0144(3) Uani 1 1 d . . . . .
C40 C 0.69122(15) 0.80766(9) 0.67654(7) 0.0136(3) Uani 1 1 d . . . . .
C41 C 0.70922(14) 0.72641(9) 0.77904(7) 0.0128(3) Uani 1 1 d . . . . .
C42 C 0.59998(15) 0.74722(9) 0.82334(7) 0.0161(3) Uani 1 1 d . . . . .
C43 C 0.55321(16) 0.68667(10) 0.86674(8) 0.0210(3) Uani 1 1 d . . . . .
H63 H 0.4786 0.6990 0.8963 0.025 Uiso 1 1 calc R U . . .
C44 C 0.61367(17) 0.60883(10) 0.86754(8) 0.0230(3) Uani 1 1 d . . . . .
H54 H 0.5815 0.5687 0.8981 0.028 Uiso 1 1 calc R U . . .
C45 C 0.72036(17) 0.58934(9) 0.82423(8) 0.0196(3) Uani 1 1 d . . . . .
H62 H 0.7614 0.5358 0.8256 0.024 Uiso 1 1 calc R U . . .
C46 C 0.76939(15) 0.64658(9) 0.77835(7) 0.0147(3) Uani 1 1 d . . . . .
C47 C 0.88329(16) 0.61836(9) 0.73061(8) 0.0183(3) Uani 1 1 d . . . . .
H61 H 0.9081 0.6660 0.7015 0.022 Uiso 1 1 calc R U . . .
C48 C 1.01551(17) 0.59512(11) 0.76921(9) 0.0256(3) Uani 1 1 d . . . . .
H55 H 1.0434 0.6415 0.8007 0.038 Uiso 1 1 calc R U . . .
H56 H 1.0914 0.5847 0.7376 0.038 Uiso 1 1 calc R U . . .
H57 H 0.9960 0.5444 0.7940 0.038 Uiso 1 1 calc R U . . .
C49 C 0.83240(18) 0.54294(10) 0.68545(9) 0.0260(3) Uani 1 1 d . . . . .
H60 H 0.8126 0.4947 0.7130 0.039 Uiso 1 1 calc R U . . .
H59 H 0.9051 0.5287 0.6530 0.039 Uiso 1 1 calc R U . . .
H58 H 0.7471 0.5574 0.6616 0.039 Uiso 1 1 calc R U . . .
C50 C 0.53093(16) 0.83234(10) 0.82590(7) 0.0197(3) Uani 1 1 d . . . . .
H70 H 0.5849 0.8704 0.7964 0.024 Uiso 1 1 calc R U . . .
C51 C 0.53348(19) 0.87243(12) 0.89727(8) 0.0285(4) Uani 1 1 d . . . . .
H64 H 0.5006 0.9300 0.8962 0.043 Uiso 1 1 calc R U . . .
H65 H 0.6293 0.8732 0.9151 0.043 Uiso 1 1 calc R U . . .
H66 H 0.4722 0.8396 0.9259 0.043 Uiso 1 1 calc R U . . .
C52 C 0.37951(18) 0.82550(12) 0.79997(9) 0.0287(4) Uani 1 1 d . . . . .
H67 H 0.3780 0.8022 0.7538 0.043 Uiso 1 1 calc R U . . .
H68 H 0.3393 0.8814 0.8012 0.043 Uiso 1 1 calc R U . . .
H69 H 0.3245 0.7886 0.8283 0.043 Uiso 1 1 calc R U . . .
C53 C 0.87945(15) 0.84839(9) 0.75375(8) 0.0176(3) Uani 1 1 d . . . . .
C54 C 1.02033(17) 0.81428(11) 0.73028(10) 0.0297(4) Uani 1 1 d . . . . .
H73 H 1.0453 0.7670 0.7574 0.045 Uiso 1 1 calc R U . . .
H72 H 1.0929 0.8588 0.7354 0.045 Uiso 1 1 calc R U . . .
H71 H 1.0126 0.7953 0.6831 0.045 Uiso 1 1 calc R U . . .
C55 C 0.88678(19) 0.86628(10) 0.82911(8) 0.0262(4) Uani 1 1 d . . . . .
H74 H 0.8021 0.8947 0.8438 0.039 Uiso 1 1 calc R U . . .
H75 H 0.9691 0.9024 0.8402 0.039 Uiso 1 1 calc R U . . .
H76 H 0.8939 0.8133 0.8518 0.039 Uiso 1 1 calc R U . . .
C56 C 0.84047(16) 0.92529(9) 0.71481(8) 0.0189(3) Uani 1 1 d . . . . .
H84 H 0.9259 0.9553 0.6998 0.023 Uiso 1 1 calc R U . . .
H83 H 0.7863 0.9645 0.7434 0.023 Uiso 1 1 calc R U . . .
C57 C 0.75139(16) 0.89249(9) 0.65395(8) 0.0186(3) Uani 1 1 d . . . . .
C58 C 0.8379(2) 0.88392(12) 0.58963(9) 0.0331(4) Uani 1 1 d . . . . .
H77 H 0.8809 0.9386 0.5800 0.050 Uiso 1 1 calc R U . . .
H78 H 0.7767 0.8646 0.5522 0.050 Uiso 1 1 calc R U . . .
H79 H 0.9113 0.8432 0.5957 0.050 Uiso 1 1 calc R U . . .
C59 C 0.6345(2) 0.95428(10) 0.64228(10) 0.0304(4) Uani 1 1 d . . . . .
H81 H 0.6758 1.0099 0.6344 0.046 Uiso 1 1 calc R U . . .
H80 H 0.5748 0.9578 0.6818 0.046 Uiso 1 1 calc R U . . .
H82 H 0.5783 0.9346 0.6032 0.046 Uiso 1 1 calc R U . . .
B3 B 0.53379(18) 0.77260(11) 0.55592(8) 0.0173(3) Uani 1 1 d . . . . .
C61 C 0.31950(19) 0.85376(11) 0.58652(9) 0.0297(4) Uani 1 1 d . . . . .
H85 H 0.3377 0.8287 0.6295 0.045 Uiso 1 1 calc R U . . .
H86 H 0.2263 0.8355 0.5700 0.045 Uiso 1 1 calc R U . . .
H87 H 0.3239 0.9151 0.5924 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4113(2) 0.86943(13) 0.47564(9) 0.0373(4) Uani 1 1 d . . . . .
H88 H 0.4958 0.8609 0.4491 0.056 Uiso 1 1 calc R U . . .
H89 H 0.3999 0.9297 0.4850 0.056 Uiso 1 1 calc R U . . .
H90 H 0.3295 0.8462 0.4505 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5654(2) 0.70602(13) 0.43732(8) 0.0338(4) Uani 1 1 d . . . . .
H93 H 0.4685 0.7230 0.4311 0.051 Uiso 1 1 calc R U . . .
H92 H 0.5709 0.6452 0.4289 0.051 Uiso 1 1 calc R U . . .
H91 H 0.6259 0.7352 0.4060 0.051 Uiso 1 1 calc R U . . .
C64 C 0.73976(18) 0.68595(11) 0.52100(8) 0.0255(3) Uani 1 1 d . . . . .
H96 H 0.7634 0.6960 0.5685 0.038 Uiso 1 1 calc R U . . .
H94 H 0.8157 0.7081 0.4936 0.038 Uiso 1 1 calc R U . . .
H95 H 0.7270 0.6254 0.5112 0.038 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
C1 Se1 B1\ 100.79(6) . . ?
C33 Se2 B4 100.17(6) . . ?
C8 N1 C15 124.02(12) . . ?
C8 N1 C12 114.43(11) . . ?
C15 N1 C12 121.50(11) . . ?
B2 N2 C30 122.33(13) . . ?
B2 N2 C29 125.51(15) . . ?
C30 N2 C29 111.97(14) . . ?
B2 N3 C32 122.05(13) . . ?
B2 N3 C31 124.18(14) . . ?
C32 N3 C31 112.08(13) . . ?
C40 N4 C41 123.33(12) . . ?
C40 N4 C53 114.34(11) . . ?
C41 N4 C53 121.78(11) . . ?
B3 N5 C61 122.00(13) . . ?
B3 N5 C62 125.74(15) . . ?
C61 N5 C62 111.90(14) . . ?
B3 N6 C64 122.14(13) . . ?
B3 N6 C63 126.78(14) . . ?
C64 N6 C63 110.38(14) . . ?
C2 C1 C6 119.44(15) . . ?
C2 C1 Se1 121.56(12) . . ?
C6 C1 Se1 118.90(12) . . ?
C1 C2 C3 119.87(17) . . ?
C1 C2 H5 120.1 . . ?
C3 C2 H5 120.1 . . ?
C4 C3 C2 120.13(18) . . ?
C4 C3 H1 119.9 . . ?
C2 C3 H1 119.9 . . ?
C5 C4 C3 120.33(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.05(18) . . ?
C4 C5 H3 120.0 . . ?
C6 C5 H3 120.0 . . ?
C1 C6 C5 120.18(17) . . ?
C1 C6 H2 119.9 . . ?
C5 C6 H2 119.9 . . ?
C8 B1\ B2 125.37(12) . . ?
C8 B1\ Se1 121.14(11) . . ?
B2 B1\ Se1 113.47(10) . . ?
N1 C8 B1\ 129.99(13) . . ?
N1 C8 C9 107.73(12) . . ?
B1\ C8 C9 122.29(12) . . ?
C27 C9 C11 109.33(12) . . ?
C27 C9 C10 108.00(12) . . ?
C11 C9 C10 112.00(12) . . ?
C27 C9 C8 113.50(12) . . ?
C11 C9 C8 103.00(11) . . ?
C10 C9 C8 111.02(12) . . ?
C9 C10 H6 109.5 . . ?
C9 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
C9 C10 H8 109.5 . . ?
H6 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C12 C11 C9 107.36(12) . . ?
C12 C11 H33 110.2 . . ?
C9 C11 H33 110.2 . . ?
C12 C11 H32 110.2 . . ?
C9 C11 H32 110.2 . . ?
H33 C11 H32 108.5 . . ?
N1 C12 C14 113.30(12) . . ?
N1 C12 C11 100.61(11) . . ?
C14 C12 C11 110.60(13) . . ?
N1 C12 C13 111.60(12) . . ?
C14 C12 C13 107.67(13) . . ?
C11 C12 C13 113.08(13) . . ?
C12 C13 H11 109.5 . . ?
C12 C13 H10 109.5 . . ?
H11 C13 H10 109.5 . . ?
C12 C13 H9 109.5 . . ?
H11 C13 H9 109.5 . . ?
H10 C13 H9 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H13 109.5 . . ?
H14 C14 H13 109.5 . . ?
C12 C14 H12 109.5 . . ?
H14 C14 H12 109.5 . . ?
H13 C14 H12 109.5 . . ?
C23 C15 C16 120.72(13) . . ?
C23 C15 N1 118.67(12) . . ?
C16 C15 N1 120.60(13) . . ?
C20 C16 C15 118.12(14) . . ?
C20 C16 C17 117.39(13) . . ?
C15 C16 C17 124.48(13) . . ?
C16 C17 C18 111.67(13) . . ?
C16 C17 C19 111.55(13) . . ?
C18 C17 C19 108.52(13) . . ?
C16 C17 H21 108.3 . . ?
C18 C17 H21 108.3 . . ?
C19 C17 H21 108.3 . . ?
C17 C18 H17 109.5 . . ?
C17 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
C17 C18 H15 109.5 . . ?
H17 C18 H15 109.5 . . ?
H16 C18 H15 109.5 . . ?
C17 C19 H20 109.5 . . ?
C17 C19 H19 109.5 . . ?
H20 C19 H19 109.5 . . ?
C17 C19 H18 109.5 . . ?
H20 C19 H18 109.5 . . ?
H19 C19 H18 109.5 . . ?
C21 C20 C16 121.71(14) . . ?
C21 C20 H22 119.1 . . ?
C16 C20 H22 119.1 . . ?
C22 C21 C20 119.57(14) . . ?
C22 C21 H23 120.2 . . ?
C20 C21 H23 120.2 . . ?
C21 C22 C23 121.32(14) . . ?
C21 C22 H31 119.3 . . ?
C23 C22 H31 119.3 . . ?
C22 C23 C15 118.51(14) . . ?
C22 C23 C24 117.62(13) . . ?
C15 C23 C24 123.86(13) . . ?
C23 C24 C25 111.08(13) . . ?
C23 C24 C26 111.33(13) . . ?
C25 C24 C26 109.78(14) . . ?
C23 C24 H30 108.2 . . ?
C25 C24 H30 108.2 . . ?
C26 C24 H30 108.2 . . ?
C24 C25 H26 109.5 . . ?
C24 C25 H25 109.5 . . ?
H26 C25 H25 109.5 . . ?
C24 C25 H24 109.5 . . ?
H26 C25 H24 109.5 . . ?
H25 C25 H24 109.5 . . ?
C24 C26 H29 109.5 . . ?
C24 C26 H27 109.5 . . ?
H29 C26 H27 109.5 . . ?
C24 C26 H28 109.5 . . ?
H29 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
C9 C27 H36 109.5 . . ?
C9 C27 H34 109.5 . . ?
H36 C27 H34 109.5 . . ?
C9 C27 H35 109.5 . . ?
H36 C27 H35 109.5 . . ?
H34 C27 H35 109.5 . . ?
N3 B2 N2 119.61(14) . . ?
N3 B2 B1\ 121.00(13) . . ?
N2 B2 B1\ 119.32(13) . . ?
N2 C29 H39 109.5 . . ?
N2 C29 H38 109.5 . . ?
H39 C29 H38 109.5 . . ?
N2 C29 H37 109.5 . . ?
H39 C29 H37 109.5 . . ?
H38 C29 H37 109.5 . . ?
N2 C30 H42 109.5 . . ?
N2 C30 H41 109.5 . . ?
H42 C30 H41 109.5 . . ?
N2 C30 H40 109.5 . . ?
H42 C30 H40 109.5 . . ?
H41 C30 H40 109.5 . . ?
N3 C31 H44 109.5 . . ?
N3 C31 H43 109.5 . . ?
H44 C31 H43 109.5 . . ?
N3 C31 H45 109.5 . . ?
H44 C31 H45 109.5 . . ?
H43 C31 H45 109.5 . . ?
N3 C32 H47 109.5 . . ?
N3 C32 H48 109.5 . . ?
H47 C32 H48 109.5 . . ?
N3 C32 H46 109.5 . . ?
H47 C32 H46 109.5 . . ?
H48 C32 H46 109.5 . . ?
C38 C33 C34 119.14(15) . . ?
C38 C33 Se2 119.34(12) . . ?
C34 C33 Se2 121.48(12) . . ?
C35 C34 C33 119.90(16) . . ?
C35 C34 H49 120.0 . . ?
C33 C34 H49 120.0 . . ?
C36 C35 C34 120.63(17) . . ?
C36 C35 H53 119.7 . . ?
C34 C35 H53 119.7 . . ?
C35 C36 C37 119.72(16) . . ?
C35 C36 H52 120.1 . . ?
C37 C36 H52 120.1 . . ?
C36 C37 C38 120.28(17) . . ?
C36 C37 H50 119.9 . . ?
C38 C37 H50 119.9 . . ?
C33 C38 C37 120.31(17) . . ?
C33 C38 H51 119.8 . . ?
C37 C38 H51 119.8 . . ?
C40 B4 B3 123.92(13) . . ?
C40 B4 Se2 121.90(11) . . ?
B3 B4 Se2 113.83(10) . . ?
N4 C40 B4 128.99(13) . . ?
N4 C40 C57 107.67(12) . . ?
B4 C40 C57 123.33(12) . . ?
C46 C41 C42 121.27(13) . . ?
C46 C41 N4 120.43(12) . . ?
C42 C41 N4 118.30(12) . . ?
C43 C42 C41 118.11(14) . . ?
C43 C42 C50 118.52(13) . . ?
C41 C42 C50 123.37(13) . . ?
C44 C43 C42 121.09(14) . . ?
C44 C43 H63 119.5 . . ?
C42 C43 H63 119.5 . . ?
C45 C44 C43 120.27(14) . . ?
C45 C44 H54 119.9 . . ?
C43 C44 H54 119.9 . . ?
C44 C45 C46 121.34(14) . . ?
C44 C45 H62 119.3 . . ?
C46 C45 H62 119.3 . . ?
C45 C46 C41 117.89(13) . . ?
C45 C46 C47 117.68(13) . . ?
C41 C46 C47 124.42(13) . . ?
C46 C47 C48 110.98(13) . . ?
C46 C47 C49 111.14(13) . . ?
C48 C47 C49 109.54(13) . . ?
C46 C47 H61 108.4 . . ?
C48 C47 H61 108.4 . . ?
C49 C47 H61 108.4 . . ?
C47 C48 H55 109.5 . . ?
C47 C48 H56 109.5 . . ?
H55 C48 H56 109.5 . . ?
C47 C48 H57 109.5 . . ?
H55 C48 H57 109.5 . . ?
H56 C48 H57 109.5 . . ?
C47 C49 H60 109.5 . . ?
C47 C49 H59 109.5 . . ?
H60 C49 H59 109.5 . . ?
C47 C49 H58 109.5 . . ?
H60 C49 H58 109.5 . . ?
H59 C49 H58 109.5 . . ?
C42 C50 C52 111.65(13) . . ?
C42 C50 C51 111.50(13) . . ?
C52 C50 C51 109.32(13) . . ?
C42 C50 H70 108.1 . . ?
C52 C50 H70 108.1 . . ?
C51 C50 H70 108.1 . . ?
C50 C51 H64 109.5 . . ?
C50 C51 H65 109.5 . . ?
H64 C51 H65 109.5 . . ?
C50 C51 H66 109.5 . . ?
H64 C51 H66 109.5 . . ?
H65 C51 H66 109.5 . . ?
C50 C52 H67 109.5 . . ?
C50 C52 H68 109.5 . . ?
H67 C52 H68 109.5 . . ?
C50 C52 H69 109.5 . . ?
H67 C52 H69 109.5 . . ?
H68 C52 H69 109.5 . . ?
N4 C53 C55 111.34(12) . . ?
N4 C53 C56 100.55(11) . . ?
C55 C53 C56 113.02(13) . . ?
N4 C53 C54 112.04(12) . . ?
C55 C53 C54 108.82(14) . . ?
C56 C53 C54 110.94(13) . . ?
C53 C54 H73 109.5 . . ?
C53 C54 H72 109.5 . . ?
H73 C54 H72 109.5 . . ?
C53 C54 H71 109.5 . . ?
H73 C54 H71 109.5 . . ?
H72 C54 H71 109.5 . . ?
C53 C55 H74 109.5 . . ?
C53 C55 H75 109.5 . . ?
H74 C55 H75 109.5 . . ?
C53 C55 H76 109.5 . . ?
H74 C55 H76 109.5 . . ?
H75 C55 H76 109.5 . . ?
C53 C56 C57 106.81(12) . . ?
C53 C56 H84 110.4 . . ?
C57 C56 H84 110.4 . . ?
C53 C56 H83 110.4 . . ?
C57 C56 H83 110.4 . . ?
H84 C56 H83 108.6 . . ?
C59 C57 C58 108.41(14) . . ?
C59 C57 C40 111.08(13) . . ?
C58 C57 C40 112.90(13) . . ?
C59 C57 C56 108.73(13) . . ?
C58 C57 C56 112.39(13) . . ?
C40 C57 C56 103.22(11) . . ?
C57 C58 H77 109.5 . . ?
C57 C58 H78 109.5 . . ?
H77 C58 H78 109.5 . . ?
C57 C58 H79 109.5 . . ?
H77 C58 H79 109.5 . . ?
H78 C58 H79 109.5 . . ?
C57 C59 H81 109.5 . . ?
C57 C59 H80 109.5 . . ?
H81 C59 H80 109.5 . . ?
C57 C59 H82 109.5 . . ?
H81 C59 H82 109.5 . . ?
H80 C59 H82 109.5 . . ?
N6 B3 N5 121.36(14) . . ?
N6 B3 B4 116.44(13) . . ?
N5 B3 B4 122.20(13) . . ?
N5 C61 H85 109.5 . . ?
N5 C61 H86 109.5 . . ?
H85 C61 H86 109.5 . . ?
N5 C61 H87 109.5 . . ?
H85 C61 H87 109.5 . . ?
H86 C61 H87 109.5 . . ?
N5 C62 H88 109.5 . . ?
N5 C62 H89 109.5 . . ?
H88 C62 H89 109.5 . . ?
N5 C62 H90 109.5 . . ?
H88 C62 H90 109.5 . . ?
H89 C62 H90 109.5 . . ?
N6 C63 H93 109.5 . . ?
N6 C63 H92 109.5 . . ?
H93 C63 H92 109.5 . . ?
N6 C63 H91 109.5 . . ?
H93 C63 H91 109.5 . . ?
H92 C63 H91 109.5 . . ?
N6 C64 H96 109.5 . . ?
N6 C64 H94 109.5 . . ?
H96 C64 H94 109.5 . . ?
N6 C64 H95 109.5 . . ?
H96 C64 H95 109.5 . . ?
H94 C64 H95 109.5 . . ?
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
Se1 C1 1.9243(15) . ?
Se1 B1\ 1.9875(16) . ?
Se2 C33 1.9319(15) . ?
Se2 B4 1.9891(16) . ?
N1 C8 1.3742(18) . ?
N1 C15 1.4476(18) . ?
N1 C12 1.5071(18) . ?
N2 B2 1.436(2) . ?
N2 C30 1.449(2) . ?
N2 C29 1.456(2) . ?
N3 B2 1.428(2) . ?
N3 C32 1.453(2) . ?
N3 C31 1.461(2) . ?
N4 C40 1.3751(18) . ?
N4 C41 1.4396(18) . ?
N4 C53 1.5015(18) . ?
N5 B3 1.430(2) . ?
N5 C61 1.451(2) . ?
N5 C62 1.459(2) . ?
N6 B3 1.430(2) . ?
N6 C64 1.454(2) . ?
N6 C63 1.457(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.396(2) . ?
C2 H5 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H3 0.9500 . ?
C6 H2 0.9500 . ?
B1\ C8 1.519(2) . ?
B1\ B2 1.720(2) . ?
C8 C9 1.5395(19) . ?
C9 C27 1.535(2) . ?
C9 C11 1.537(2) . ?
C9 C10 1.539(2) . ?
C10 H6 0.9800 . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C11 C12 1.527(2) . ?
C11 H33 0.9900 . ?
C11 H32 0.9900 . ?
C12 C14 1.527(2) . ?
C12 C13 1.529(2) . ?
C13 H11 0.9800 . ?
C13 H10 0.9800 . ?
C13 H9 0.9800 . ?
C14 H14 0.9800 . ?
C14 H13 0.9800 . ?
C14 H12 0.9800 . ?
C15 C23 1.412(2) . ?
C15 C16 1.412(2) . ?
C16 C20 1.396(2) . ?
C16 C17 1.521(2) . ?
C17 C18 1.535(2) . ?
C17 C19 1.537(2) . ?
C17 H21 1.0000 . ?
C18 H17 0.9800 . ?
C18 H16 0.9800 . ?
C18 H15 0.9800 . ?
C19 H20 0.9800 . ?
C19 H19 0.9800 . ?
C19 H18 0.9800 . ?
C20 C21 1.383(2) . ?
C20 H22 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H23 0.9500 . ?
C22 C23 1.396(2) . ?
C22 H31 0.9500 . ?
C23 C24 1.522(2) . ?
C24 C25 1.535(2) . ?
C24 C26 1.538(2) . ?
C24 H30 1.0000 . ?
C25 H26 0.9800 . ?
C25 H25 0.9800 . ?
C25 H24 0.9800 . ?
C26 H29 0.9800 . ?
C26 H27 0.9800 . ?
C26 H28 0.9800 . ?
C27 H36 0.9800 . ?
C27 H34 0.9800 . ?
C27 H35 0.9800 . ?
C29 H39 0.9800 . ?
C29 H38 0.9800 . ?
C29 H37 0.9800 . ?
C30 H42 0.9800 . ?
C30 H41 0.9800 . ?
C30 H40 0.9800 . ?
C31 H44 0.9800 . ?
C31 H43 0.9800 . ?
C31 H45 0.9800 . ?
C32 H47 0.9800 . ?
C32 H48 0.9800 . ?
C32 H46 0.9800 . ?
C33 C38 1.388(2) . ?
C33 C34 1.396(2) . ?
C34 C35 1.390(2) . ?
C34 H49 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H53 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H52 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H50 0.9500 . ?
C38 H51 0.9500 . ?
B4 C40 1.521(2) . ?
B4 B3 1.716(2) . ?
C40 C57 1.541(2) . ?
C41 C46 1.4108(19) . ?
C41 C42 1.413(2) . ?
C42 C43 1.392(2) . ?
C42 C50 1.525(2) . ?
C43 C44 1.384(2) . ?
C43 H63 0.9500 . ?
C44 C45 1.378(2) . ?
C44 H54 0.9500 . ?
C45 C46 1.396(2) . ?
C45 H62 0.9500 . ?
C46 C47 1.520(2) . ?
C47 C48 1.538(2) . ?
C47 C49 1.538(2) . ?
C47 H61 1.0000 . ?
C48 H55 0.9800 . ?
C48 H56 0.9800 . ?
C48 H57 0.9800 . ?
C49 H60 0.9800 . ?
C49 H59 0.9800 . ?
C49 H58 0.9800 . ?
C50 C52 1.533(2) . ?
C50 C51 1.539(2) . ?
C50 H70 1.0000 . ?
C51 H64 0.9800 . ?
C51 H65 0.9800 . ?
C51 H66 0.9800 . ?
C52 H67 0.9800 . ?
C52 H68 0.9800 . ?
C52 H69 0.9800 . ?
C53 C55 1.523(2) . ?
C53 C56 1.533(2) . ?
C53 C54 1.536(2) . ?
C54 H73 0.9800 . ?
C54 H72 0.9800 . ?
C54 H71 0.9800 . ?
C55 H74 0.9800 . ?
C55 H75 0.9800 . ?
C55 H76 0.9800 . ?
C56 C57 1.544(2) . ?
C56 H84 0.9900 . ?
C56 H83 0.9900 . ?
C57 C59 1.533(2) . ?
C57 C58 1.539(2) . ?
C58 H77 0.9800 . ?
C58 H78 0.9800 . ?
C58 H79 0.9800 . ?
C59 H81 0.9800 . ?
C59 H80 0.9800 . ?
C59 H82 0.9800 . ?
C61 H85 0.9800 . ?
C61 H86 0.9800 . ?
C61 H87 0.9800 . ?
C62 H88 0.9800 . ?
C62 H89 0.9800 . ?
C62 H90 0.9800 . ?
C63 H93 0.9800 . ?
C63 H92 0.9800 . ?
C63 H91 0.9800 . ?
C64 H96 0.9800 . ?
C64 H94 0.9800 . ?
C64 H95 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(2) . . . . ?
Se1 C1 C2 C3 -177.61(12) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
Se1 C1 C6 C5 177.41(13) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C15 N1 C8 B1\ 0.5(2) . . . . ?
C12 N1 C8 B1\ -176.76(14) . . . . ?
C15 N1 C8 C9 -179.94(12) . . . . ?
C12 N1 C8 C9 2.75(16) . . . . ?
B2 B1\ C8 N1 171.73(14) . . . . ?
Se1 B1\ C8 N1 -6.5(2) . . . . ?
B2 B1\ C8 C9 -7.7(2) . . . . ?
Se1 B1\ C8 C9 174.02(10) . . . . ?
N1 C8 C9 C27 131.68(13) . . . . ?
B1\ C8 C9 C27 -48.76(18) . . . . ?
N1 C8 C9 C11 13.60(15) . . . . ?
B1\ C8 C9 C11 -166.84(13) . . . . ?
N1 C8 C9 C10 -106.44(13) . . . . ?
B1\ C8 C9 C10 73.12(17) . . . . ?
C27 C9 C11 C12 -145.69(13) . . . . ?
C10 C9 C11 C12 94.65(14) . . . . ?
C8 C9 C11 C12 -24.72(15) . . . . ?
C8 N1 C12 C14 -135.87(14) . . . . ?
C15 N1 C12 C14 46.75(18) . . . . ?
C8 N1 C12 C11 -17.81(15) . . . . ?
C15 N1 C12 C11 164.81(12) . . . . ?
C8 N1 C12 C13 102.40(15) . . . . ?
C15 N1 C12 C13 -74.98(17) . . . . ?
C9 C11 C12 N1 25.50(15) . . . . ?
C9 C11 C12 C14 145.53(13) . . . . ?
C9 C11 C12 C13 -93.64(15) . . . . ?
C8 N1 C15 C23 93.75(16) . . . . ?
C12 N1 C15 C23 -89.13(16) . . . . ?
C8 N1 C15 C16 -85.73(17) . . . . ?
C12 N1 C15 C16 91.40(16) . . . . ?
C23 C15 C16 C20 1.9(2) . . . . ?
N1 C15 C16 C20 -178.64(12) . . . . ?
C23 C15 C16 C17 -176.89(13) . . . . ?
N1 C15 C16 C17 2.6(2) . . . . ?
C20 C16 C17 C18 -60.88(18) . . . . ?
C15 C16 C17 C18 117.91(16) . . . . ?
C20 C16 C17 C19 60.75(18) . . . . ?
C15 C16 C17 C19 -120.46(16) . . . . ?
C15 C16 C20 C21 -0.1(2) . . . . ?
C17 C16 C20 C21 178.73(14) . . . . ?
C16 C20 C21 C22 -1.1(2) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 C15 1.0(2) . . . . ?
C21 C22 C23 C24 -177.89(14) . . . . ?
C16 C15 C23 C22 -2.3(2) . . . . ?
N1 C15 C23 C22 178.20(12) . . . . ?
C16 C15 C23 C24 176.52(13) . . . . ?
N1 C15 C23 C24 -3.0(2) . . . . ?
C22 C23 C24 C25 67.26(18) . . . . ?
C15 C23 C24 C25 -111.59(16) . . . . ?
C22 C23 C24 C26 -55.40(18) . . . . ?
C15 C23 C24 C26 125.74(15) . . . . ?
C32 N3 B2 N2 166.89(14) . . . . ?
C31 N3 B2 N2 -29.1(2) . . . . ?
C32 N3 B2 B1\ -15.9(2) . . . . ?
C31 N3 B2 B1\ 148.03(14) . . . . ?
C30 N2 B2 N3 159.45(14) . . . . ?
C29 N2 B2 N3 -25.9(2) . . . . ?
C30 N2 B2 B1\ -17.8(2) . . . . ?
C29 N2 B2 B1\ 156.93(15) . . . . ?
C8 B1\ B2 N3 106.87(17) . . . . ?
Se1 B1\ B2 N3 -74.75(16) . . . . ?
C8 B1\ B2 N2 -75.96(19) . . . . ?
Se1 B1\ B2 N2 102.42(14) . . . . ?
C38 C33 C34 C35 1.2(2) . . . . ?
Se2 C33 C34 C35 179.04(13) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C34 C33 C38 C37 -0.7(2) . . . . ?
Se2 C33 C38 C37 -178.55(13) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C41 N4 C40 B4 -17.0(2) . . . . ?
C53 N4 C40 B4 171.42(14) . . . . ?
C41 N4 C40 C57 164.39(12) . . . . ?
C53 N4 C40 C57 -7.23(16) . . . . ?
B3 B4 C40 N4 -162.86(14) . . . . ?
Se2 B4 C40 N4 9.9(2) . . . . ?
B3 B4 C40 C57 15.6(2) . . . . ?
Se2 B4 C40 C57 -171.66(11) . . . . ?
C40 N4 C41 C46 101.43(16) . . . . ?
C53 N4 C41 C46 -87.56(16) . . . . ?
C40 N4 C41 C42 -79.23(17) . . . . ?
C53 N4 C41 C42 91.78(16) . . . . ?
C46 C41 C42 C43 0.2(2) . . . . ?
N4 C41 C42 C43 -179.12(13) . . . . ?
C46 C41 C42 C50 -179.71(13) . . . . ?
N4 C41 C42 C50 1.0(2) . . . . ?
C41 C42 C43 C44 1.3(2) . . . . ?
C50 C42 C43 C44 -178.79(14) . . . . ?
C42 C43 C44 C45 -1.1(2) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C44 C45 C46 C41 2.0(2) . . . . ?
C44 C45 C46 C47 -177.54(14) . . . . ?
C42 C41 C46 C45 -1.8(2) . . . . ?
N4 C41 C46 C45 177.52(13) . . . . ?
C42 C41 C46 C47 177.67(13) . . . . ?
N4 C41 C46 C47 -3.0(2) . . . . ?
C45 C46 C47 C48 -60.44(17) . . . . ?
C41 C46 C47 C48 120.09(15) . . . . ?
C45 C46 C47 C49 61.73(18) . . . . ?
C41 C46 C47 C49 -117.74(16) . . . . ?
C43 C42 C50 C52 -68.83(18) . . . . ?
C41 C42 C50 C52 111.09(16) . . . . ?
C43 C42 C50 C51 53.78(19) . . . . ?
C41 C42 C50 C51 -126.29(15) . . . . ?
C40 N4 C53 C55 141.61(13) . . . . ?
C41 N4 C53 C55 -30.15(18) . . . . ?
C40 N4 C53 C56 21.61(15) . . . . ?
C41 N4 C53 C56 -150.15(13) . . . . ?
C40 N4 C53 C54 -96.26(15) . . . . ?
C41 N4 C53 C54 91.97(16) . . . . ?
N4 C53 C56 C57 -26.86(15) . . . . ?
C55 C53 C56 C57 -145.64(13) . . . . ?
C54 C53 C56 C57 91.82(15) . . . . ?
N4 C40 C57 C59 -126.86(14) . . . . ?
B4 C40 C57 C59 54.40(18) . . . . ?
N4 C40 C57 C58 111.12(15) . . . . ?
B4 C40 C57 C58 -67.62(19) . . . . ?
N4 C40 C57 C56 -10.49(15) . . . . ?
B4 C40 C57 C56 170.77(13) . . . . ?
C53 C56 C57 C59 141.74(14) . . . . ?
C53 C56 C57 C58 -98.24(15) . . . . ?
C53 C56 C57 C40 23.71(15) . . . . ?
C64 N6 B3 N5 167.45(15) . . . . ?
C63 N6 B3 N5 -23.1(3) . . . . ?
C64 N6 B3 B4 -13.2(2) . . . . ?
C63 N6 B3 B4 156.26(16) . . . . ?
C61 N5 B3 N6 162.08(15) . . . . ?
C62 N5 B3 N6 -25.3(2) . . . . ?
C61 N5 B3 B4 -17.2(2) . . . . ?
C62 N5 B3 B4 155.44(16) . . . . ?
C40 B4 B3 N6 88.75(18) . . . . ?
Se2 B4 B3 N6 -84.51(15) . . . . ?
C40 B4 B3 N5 -91.94(19) . . . . ?
Se2 B4 B3 N5 94.80(15) . . . . ?
