# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_AlHo054_a
_database_code_depnum_ccdc_archive 'CCDC 1886448'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H35 B2 N3 Se2 Si2'
_chemical_formula_sum            'C15 H35 B2 N3 Se2 Si2'
_chemical_formula_weight         493.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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

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

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

_cell_length_a                   11.500(5)
_cell_length_b                   12.544(6)
_cell_length_c                   16.944(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.60(2)
_cell_angle_gamma                90
_cell_volume                     2302.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2992
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.33


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    3.319
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3432
_exptl_absorpt_correction_T_max  0.5256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 1.00 2.00 0.0750
-1.00 0.00 -2.00 0.1660
1.00 0.00 2.00 0.1220
1.00 1.00 -1.00 0.0400
1.00 1.00 -2.00 0.0630
-1.00 -1.00 2.00 0.1550
2.00 1.00 -1.00 0.0340
2.00 1.00 -2.00 0.0260
1.00 0.00 1.00 0.1130
1.00 0.00 -1.00 0.0200
-1.00 0.00 1.00 0.0730
2.00 -1.00 -2.00 0.0750
2.00 -2.00 -1.00 0.1420
1.00 -2.00 0.00 0.1810
-1.00 2.00 0.00 0.1520
-1.00 1.00 -2.00 0.1490
-1.00 -1.00 -2.00 0.1910
0.00 -2.00 1.00 0.2070

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            27381
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4531
_reflns_number_gt                3357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.2246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4531
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.59101(4) 0.36292(3) 0.72297(2) 0.01360(12) Uani 1 1 d . . . . .
B1 B 0.5611(4) 0.2639(4) 0.6169(3) 0.0138(10) Uani 1 1 d . . . . .
Se2 Se 0.37848(4) 0.22775(4) 0.60985(2) 0.01630(12) Uani 1 1 d . . . . .
C1_1 C 0.6552(4) 0.1627(3) 0.6375(2) 0.0141(9) Uani 1 1 d . . . . .
C2_1 C 0.7885(4) 0.1978(4) 0.6547(2) 0.0213(10) Uani 1 1 d . . . . .
H2A_1 H 0.794963 0.235176 0.605536 0.032 Uiso 1 1 calc R U . . .
H2B_1 H 0.842419 0.135108 0.666456 0.032 Uiso 1 1 calc R U . . .
H2C_1 H 0.813707 0.245793 0.703155 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.6206(4) 0.0844(4) 0.5633(2) 0.0227(10) Uani 1 1 d . . . . .
H3A_1 H 0.624048 0.121251 0.513141 0.034 Uiso 1 1 calc R U . . .
H3B_1 H 0.536878 0.057427 0.553143 0.034 Uiso 1 1 calc R U . . .
H3C_1 H 0.678933 0.024681 0.576407 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.6523(4) 0.0988(4) 0.7141(2) 0.0239(10) Uani 1 1 d . . . . .
H4A_1 H 0.567257 0.077292 0.706364 0.036 Uiso 1 1 calc R U . . .
H4B_1 H 0.683783 0.143087 0.764454 0.036 Uiso 1 1 calc R U . . .
H4C_1 H 0.704090 0.035122 0.720459 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.5610(4) 0.3294(3) 0.5337(2) 0.0148(9) Uani 1 1 d . . . . .
N1_2 N 0.6333(3) 0.4117(3) 0.52766(19) 0.0171(8) Uani 1 1 d . . . . .
C2_2 C 0.6047(4) 0.4445(4) 0.4462(2) 0.0229(10) Uani 1 1 d . . . . .
H2_2 H 0.641872 0.501667 0.426531 0.027 Uiso 1 1 calc R U . . .
N2_2 N 0.4890(3) 0.3100(3) 0.45345(18) 0.0164(8) Uani 1 1 d . . . . .
C3_2 C 0.5150(4) 0.3809(4) 0.3997(2) 0.0220(10) Uani 1 1 d . . . . .
H3_2 H 0.476227 0.383900 0.340649 0.026 Uiso 1 1 calc R U . . .
C4_2 C 0.7330(4) 0.4620(4) 0.5957(2) 0.0246(11) Uani 1 1 d . . . . .
H4A_2 H 0.800161 0.482090 0.575249 0.037 Uiso 1 1 calc R U . . .
H4B_2 H 0.764020 0.411664 0.642309 0.037 Uiso 1 1 calc R U . . .
H4C_2 H 0.701307 0.525828 0.615009 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.3952(4) 0.2264(4) 0.4216(2) 0.0209(10) Uani 1 1 d . . . . .
H5A_2 H 0.312928 0.256751 0.411212 0.031 Uiso 1 1 calc R U . . .
H5B_2 H 0.409526 0.169128 0.463160 0.031 Uiso 1 1 calc R U . . .
H5C_2 H 0.400784 0.197472 0.369253 0.031 Uiso 1 1 calc R U . . .
B1_3 B 0.4281(4) 0.3081(4) 0.7150(3) 0.0157(10) Uani 1 1 d . . . . .
C1_3 C 0.1471(4) 0.4053(4) 0.6378(3) 0.0307(12) Uani 1 1 d . . . . .
H1A_3 H 0.176116 0.375151 0.594319 0.046 Uiso 1 1 calc R U . . .
H1B_3 H 0.180428 0.477373 0.651747 0.046 Uiso 1 1 calc R U . . .
H1C_3 H 0.056712 0.408232 0.617054 0.046 Uiso 1 1 calc R U . . .
Si1_3 Si 0.45505(11) 0.31239(10) 0.88061(6) 0.0174(3) Uani 1 1 d . . . . .
C2_3 C 0.1437(4) 0.1817(4) 0.7089(3) 0.0375(13) Uani 1 1 d . . . . .
H2A_3 H 0.053403 0.182037 0.685123 0.056 Uiso 1 1 calc R U . . .
H2B_3 H 0.169722 0.139091 0.760362 0.056 Uiso 1 1 calc R U . . .
H2C_3 H 0.177939 0.150630 0.668319 0.056 Uiso 1 1 calc R U . . .
Si2_3 Si 0.20043(11) 0.31972(11) 0.73312(7) 0.0216(3) Uani 1 1 d . . . . .
C3_3 C 0.1263(4) 0.3785(5) 0.8049(3) 0.0339(13) Uani 1 1 d . . . . .
H3A_3 H 0.039121 0.392766 0.773825 0.051 Uiso 1 1 calc R U . . .
H3B_3 H 0.167929 0.445355 0.828070 0.051 Uiso 1 1 calc R U . . .
H3C_3 H 0.132771 0.328480 0.850547 0.051 Uiso 1 1 calc R U . . .
C4_3 C 0.5537(4) 0.1915(4) 0.8971(3) 0.0243(10) Uani 1 1 d . . . . .
H4A_3 H 0.501898 0.127679 0.889556 0.036 Uiso 1 1 calc R U . . .
H4B_3 H 0.613801 0.192252 0.953957 0.036 Uiso 1 1 calc R U . . .
H4C_3 H 0.597347 0.190733 0.856359 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.5516(4) 0.4332(4) 0.9156(2) 0.0286(12) Uani 1 1 d . . . . .
H5A_3 H 0.603147 0.443482 0.880394 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.604469 0.424385 0.974074 0.043 Uiso 1 1 calc R U . . .
H5C_3 H 0.498196 0.495446 0.910700 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.3626(4) 0.2944(4) 0.9517(2) 0.0293(12) Uani 1 1 d . . . . .
H6A_3 H 0.315152 0.359369 0.951453 0.044 Uiso 1 1 calc R U . . .
H6B_3 H 0.418186 0.280180 1.008719 0.044 Uiso 1 1 calc R U . . .
H6C_3 H 0.305875 0.234180 0.932129 0.044 Uiso 1 1 calc R U . . .
N1_3 N 0.3630(3) 0.3208(3) 0.77384(19) 0.0168(8) Uani 1 1 d . . . . .


_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
Se1 B1_3 1.958(5) . ?
Se1 B1 2.115(5) . ?
B1 C1_1 1.629(6) . ?
B1 C1_2 1.631(6) . ?
B1 Se2 2.112(5) . ?
Se2 B1_3 1.958(5) . ?
C1_1 C2_1 1.527(5) . ?
C1_1 C4_1 1.536(5) . ?
C1_1 C3_1 1.538(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N1_2 1.351(5) . ?
C1_2 N2_2 1.356(5) . ?
N1_2 C2_2 1.371(5) . ?
N1_2 C4_2 1.468(5) . ?
C2_2 C3_2 1.333(6) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.375(5) . ?
N2_2 C5_2 1.471(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
B1_3 N1_3 1.441(6) . ?
C1_3 Si2_3 1.864(5) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
Si1_3 N1_3 1.766(3) . ?
Si1_3 C5_3 1.854(5) . ?
Si1_3 C4_3 1.858(5) . ?
Si1_3 C6_3 1.868(4) . ?
C2_3 Si2_3 1.848(5) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
Si2_3 N1_3 1.762(4) . ?
Si2_3 C3_3 1.855(5) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?

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
B1_3 Se1 B1 81.72(19) . . ?
C1_1 B1 C1_2 112.6(3) . . ?
C1_1 B1 Se2 114.9(3) . . ?
C1_2 B1 Se2 110.3(3) . . ?
C1_1 B1 Se1 111.7(2) . . ?
C1_2 B1 Se1 113.0(3) . . ?
Se2 B1 Se1 92.86(18) . . ?
B1_3 Se2 B1 81.80(19) . . ?
C2_1 C1_1 C4_1 107.1(3) . . ?
C2_1 C1_1 C3_1 107.9(3) . . ?
C4_1 C1_1 C3_1 106.6(4) . . ?
C2_1 C1_1 B1 111.6(4) . . ?
C4_1 C1_1 B1 112.8(3) . . ?
C3_1 C1_1 B1 110.6(3) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N1_2 C1_2 N2_2 104.2(3) . . ?
N1_2 C1_2 B1 129.0(3) . . ?
N2_2 C1_2 B1 126.9(4) . . ?
C1_2 N1_2 C2_2 111.1(3) . . ?
C1_2 N1_2 C4_2 127.4(3) . . ?
C2_2 N1_2 C4_2 121.5(4) . . ?
C3_2 C2_2 N1_2 106.9(4) . . ?
C3_2 C2_2 H2_2 126.5 . . ?
N1_2 C2_2 H2_2 126.5 . . ?
C1_2 N2_2 C3_2 110.7(4) . . ?
C1_2 N2_2 C5_2 128.4(3) . . ?
C3_2 N2_2 C5_2 120.9(3) . . ?
C2_2 C3_2 N2_2 107.1(3) . . ?
C2_2 C3_2 H3_2 126.5 . . ?
N2_2 C3_2 H3_2 126.5 . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
N1_3 B1_3 Se1 128.3(3) . . ?
N1_3 B1_3 Se2 128.7(3) . . ?
Se1 B1_3 Se2 102.9(2) . . ?
Si2_3 C1_3 H1A_3 109.5 . . ?
Si2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
Si2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
N1_3 Si1_3 C5_3 111.56(19) . . ?
N1_3 Si1_3 C4_3 109.17(18) . . ?
C5_3 Si1_3 C4_3 110.4(2) . . ?
N1_3 Si1_3 C6_3 113.08(18) . . ?
C5_3 Si1_3 C6_3 107.6(2) . . ?
C4_3 Si1_3 C6_3 104.8(2) . . ?
Si2_3 C2_3 H2A_3 109.5 . . ?
Si2_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si2_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 Si2_3 C2_3 110.1(2) . . ?
N1_3 Si2_3 C3_3 113.61(19) . . ?
C2_3 Si2_3 C3_3 108.2(3) . . ?
N1_3 Si2_3 C1_3 109.4(2) . . ?
C2_3 Si2_3 C1_3 111.0(2) . . ?
C3_3 Si2_3 C1_3 104.4(2) . . ?
Si2_3 C3_3 H3A_3 109.5 . . ?
Si2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
Si1_3 C5_3 H5A_3 109.5 . . ?
Si1_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
Si1_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
Si1_3 C6_3 H6A_3 109.5 . . ?
Si1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
Si1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
B1_3 N1_3 Si2_3 117.2(3) . . ?
B1_3 N1_3 Si1_3 115.4(3) . . ?
Si2_3 N1_3 Si1_3 126.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_2 B1 C1_1 C2_1 61.2(4) . . . . ?
Se2 B1 C1_1 C2_1 -171.3(3) . . . . ?
Se1 B1 C1_1 C2_1 -67.2(4) . . . . ?
C1_2 B1 C1_1 C4_1 -178.2(3) . . . . ?
Se2 B1 C1_1 C4_1 -50.7(4) . . . . ?
Se1 B1 C1_1 C4_1 53.4(4) . . . . ?
C1_2 B1 C1_1 C3_1 -59.0(4) . . . . ?
Se2 B1 C1_1 C3_1 68.5(4) . . . . ?
Se1 B1 C1_1 C3_1 172.6(3) . . . . ?
C1_1 B1 C1_2 N1_2 -89.1(5) . . . . ?
Se2 B1 C1_2 N1_2 141.0(4) . . . . ?
Se1 B1 C1_2 N1_2 38.6(5) . . . . ?
C1_1 B1 C1_2 N2_2 88.7(5) . . . . ?
Se2 B1 C1_2 N2_2 -41.2(5) . . . . ?
Se1 B1 C1_2 N2_2 -143.6(4) . . . . ?
N2_2 C1_2 N1_2 C2_2 1.6(5) . . . . ?
B1 C1_2 N1_2 C2_2 179.7(4) . . . . ?
N2_2 C1_2 N1_2 C4_2 -176.9(4) . . . . ?
B1 C1_2 N1_2 C4_2 1.3(7) . . . . ?
C1_2 N1_2 C2_2 C3_2 -1.2(5) . . . . ?
C4_2 N1_2 C2_2 C3_2 177.4(4) . . . . ?
N1_2 C1_2 N2_2 C3_2 -1.4(5) . . . . ?
B1 C1_2 N2_2 C3_2 -179.6(4) . . . . ?
N1_2 C1_2 N2_2 C5_2 177.7(4) . . . . ?
B1 C1_2 N2_2 C5_2 -0.5(7) . . . . ?
N1_2 C2_2 C3_2 N2_2 0.3(5) . . . . ?
C1_2 N2_2 C3_2 C2_2 0.7(5) . . . . ?
C5_2 N2_2 C3_2 C2_2 -178.5(4) . . . . ?
Se1 B1_3 N1_3 Si2_3 151.2(3) . . . . ?
Se2 B1_3 N1_3 Si2_3 -31.3(5) . . . . ?
Se1 B1_3 N1_3 Si1_3 -39.5(5) . . . . ?
Se2 B1_3 N1_3 Si1_3 138.1(3) . . . . ?
C2_3 Si2_3 N1_3 B1_3 77.0(4) . . . . ?
C3_3 Si2_3 N1_3 B1_3 -161.5(4) . . . . ?
C1_3 Si2_3 N1_3 B1_3 -45.2(4) . . . . ?
C2_3 Si2_3 N1_3 Si1_3 -91.1(3) . . . . ?
C3_3 Si2_3 N1_3 Si1_3 30.5(4) . . . . ?
C1_3 Si2_3 N1_3 Si1_3 146.8(3) . . . . ?
C5_3 Si1_3 N1_3 B1_3 73.3(4) . . . . ?
C4_3 Si1_3 N1_3 B1_3 -49.0(4) . . . . ?
C6_3 Si1_3 N1_3 B1_3 -165.2(3) . . . . ?
C5_3 Si1_3 N1_3 Si2_3 -118.4(3) . . . . ?
C4_3 Si1_3 N1_3 Si2_3 119.3(3) . . . . ?
C6_3 Si1_3 N1_3 Si2_3 3.0(4) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_AlHo112_a
_database_code_depnum_ccdc_archive 'CCDC 1886449'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 B2 N2 Se2.96'
_chemical_formula_sum            'C33 H42 B2 N2 Se2.96'
_chemical_formula_weight         722.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6416(7)
_cell_length_b                   13.4779(11)
_cell_length_c                   14.6575(12)
_cell_angle_alpha                75.409(3)
_cell_angle_beta                 77.096(3)
_cell_angle_gamma                85.540(3)
_cell_volume                     1610.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.46


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    3.412
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_T_max  0.5629
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0860
0.00 1.00 1.00 0.0020
2.00 -2.00 -1.00 0.0940
-2.00 2.00 1.00 0.0290
-2.00 1.00 0.00 0.0580
2.00 1.00 2.00 0.0630
-2.00 -1.00 -2.00 0.1170
2.00 -1.00 -2.00 0.1110
-2.00 1.00 2.00 0.0290
2.00 1.00 -2.00 0.1160
-2.00 -1.00 2.00 0.0690
0.00 1.00 -1.00 0.0870
0.00 -1.00 1.00 0.0680

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            36493
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6330
_reflns_number_gt                5142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were constrained to the same value.
The atomic displacement parameters of atoms XXX were restraint with RIGU 
keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
connectivity list. Standard values of 0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.2556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6330
_refine_ls_number_parameters     397
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_4 B 0.7828(6) 0.2510(3) 0.7208(4) 0.0159(3) Uani 0.9644(8) 1 d D U P A 1
B2_4 B 0.6206(6) 0.4759(3) 0.7036(3) 0.0147(4) Uani 0.9644(8) 1 d D U P A 1
Se1_4 Se 0.95999(5) 0.33157(3) 0.64237(3) 0.01782(11) Uani 0.9644(8) 1 d . U P
A 1
Se2_4 Se 0.83512(5) 0.49069(3) 0.59983(3) 0.01560(11) Uani 0.9644(8) 1 d . U P
A 1
Se3_4 Se 0.57883(5) 0.31670(3) 0.74969(3) 0.01515(11) Uani 0.9644(8) 1 d . U P
A 1
B1_44 B 0.734(3) 0.2436(12) 0.737(3) 0.0159(3) Uani 0.0356(8) 1 d D U P A 2
B2_44 B 0.649(3) 0.4276(14) 0.744(2) 0.0147(4) Uani 0.0356(8) 1 d D U P A 2
Se2_44 Se 0.5308(13) 0.2970(8) 0.8065(10) 0.0160(7) Uani 0.0356(8) 1 d D U P A
2
Se3_44 Se 0.8373(13) 0.3758(7) 0.6593(8) 0.0167(4) Uani 0.0356(8) 1 d D U P A 2
C1_1 C 0.8038(4) 0.1308(3) 0.7586(3) 0.0133(8) Uani 1 1 d D . . . .
C2_1 C 0.7898(5) 0.0636(3) 0.7017(3) 0.0161(9) Uani 1 1 d . . . . .
C3_1 C 0.7978(5) -0.0420(3) 0.7396(3) 0.0201(9) Uani 1 1 d . . . . .
H3_1 H 0.784982 -0.087109 0.701547 0.024 Uiso 1 1 calc R U . . .
C4_1 C 0.8237(5) -0.0823(3) 0.8312(3) 0.0227(10) Uani 1 1 d . . . . .
H4_1 H 0.827684 -0.154451 0.856153 0.027 Uiso 1 1 calc R U . . .
C5_1 C 0.8439(5) -0.0173(3) 0.8863(3) 0.0213(9) Uani 1 1 d . . . . .
H5_1 H 0.864311 -0.045086 0.948928 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.8349(5) 0.0896(3) 0.8513(3) 0.0169(9) Uani 1 1 d . . . . .
C7_1 C 0.7696(5) 0.0994(3) 0.5994(3) 0.0170(9) Uani 1 1 d . . . . .
C8_1 C 0.6197(5) 0.0978(3) 0.5783(3) 0.0181(9) Uani 1 1 d . . . . .
C9_1 C 0.6048(5) 0.1212(3) 0.4828(3) 0.0219(10) Uani 1 1 d . . . . .
H9_1 H 0.503572 0.117588 0.468694 0.026 Uiso 1 1 calc R U . . .
C10_1 C 0.7354(5) 0.1500(3) 0.4069(3) 0.0219(10) Uani 1 1 d . . . . .
C11_1 C 0.8815(5) 0.1521(3) 0.4294(3) 0.0222(10) Uani 1 1 d . . . . .
H11_1 H 0.971060 0.172425 0.378439 0.027 Uiso 1 1 calc R U . . .
C12_1 C 0.9026(5) 0.1257(3) 0.5236(3) 0.0181(9) Uani 1 1 d . . . . .
C13_1 C 0.4740(5) 0.0721(3) 0.6583(3) 0.0245(10) Uani 1 1 d . . . . .
H13A_1 H 0.382287 0.067811 0.630502 0.037 Uiso 1 1 calc R U . . .
H13B_1 H 0.453787 0.125729 0.694156 0.037 Uiso 1 1 calc R U . . .
H13C_1 H 0.491453 0.006085 0.702017 0.037 Uiso 1 1 calc R U . . .
C14_1 C 0.7171(6) 0.1789(4) 0.3030(3) 0.0343(12) Uani 1 1 d . . . . .
H14A_1 H 0.808654 0.151966 0.262675 0.052 Uiso 1 1 calc R U . . .
H14B_1 H 0.711224 0.253701 0.280589 0.052 Uiso 1 1 calc R U . . .
H14C_1 H 0.619630 0.149551 0.298387 0.052 Uiso 1 1 calc R U . . .
C15_1 C 1.0690(5) 0.1212(3) 0.5407(3) 0.0245(10) Uani 1 1 d . . . . .
H15A_1 H 1.125531 0.182606 0.500229 0.037 Uiso 1 1 calc R U . . .
H15B_1 H 1.125094 0.060024 0.524146 0.037 Uiso 1 1 calc R U . . .
H15C_1 H 1.064600 0.118196 0.608716 0.037 Uiso 1 1 calc R U . . .
C16_1 C 0.8657(5) 0.1561(3) 0.9125(3) 0.0156(9) Uani 1 1 d . . . . .
C17_1 C 0.7454(5) 0.1838(3) 0.9833(3) 0.0200(9) Uani 1 1 d . . . . .
C18_1 C 0.7817(5) 0.2467(3) 1.0380(3) 0.0219(10) Uani 1 1 d . . . . .
H18_1 H 0.699798 0.265899 1.085947 0.026 Uiso 1 1 calc R U . . .
C19_1 C 0.9338(5) 0.2817(3) 1.0243(3) 0.0210(10) Uani 1 1 d . . . . .
C20_1 C 1.0526(5) 0.2499(3) 0.9562(3) 0.0194(9) Uani 1 1 d . . . . .
H20_1 H 1.158069 0.271440 0.947555 0.023 Uiso 1 1 calc R U . . .
C21_1 C 1.0218(5) 0.1874(3) 0.8999(3) 0.0163(9) Uani 1 1 d . . . . .
C22_1 C 0.5784(5) 0.1460(4) 1.0028(3) 0.0287(11) Uani 1 1 d . . . . .
H22A_1 H 0.507902 0.181493 1.047301 0.043 Uiso 1 1 calc R U . . .
H22B_1 H 0.577229 0.071988 1.031682 0.043 Uiso 1 1 calc R U . . .
H22C_1 H 0.541759 0.159858 0.942080 0.043 Uiso 1 1 calc R U . . .
C23_1 C 0.9704(6) 0.3528(3) 1.0809(3) 0.0281(11) Uani 1 1 d . . . . .
H23A_1 H 1.082386 0.371318 1.059215 0.042 Uiso 1 1 calc R U . . .
H23B_1 H 0.949196 0.318359 1.149655 0.042 Uiso 1 1 calc R U . . .
H23C_1 H 0.903311 0.414954 1.070549 0.042 Uiso 1 1 calc R U . . .
C24_1 C 1.1559(5) 0.1505(3) 0.8305(3) 0.0237(10) Uani 1 1 d . . . . .
H24A_1 H 1.256045 0.177978 0.833191 0.036 Uiso 1 1 calc R U . . .
H24B_1 H 1.136835 0.174077 0.764910 0.036 Uiso 1 1 calc R U . . .
H24C_1 H 1.162125 0.075391 0.848126 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.6361(5) 0.5285(3) 0.7906(3) 0.0185(9) Uani 1 1 d D . . . .
C2_2 C 0.7698(5) 0.4769(3) 0.8405(3) 0.0250(10) Uani 1 1 d . . . . .
H2A_2 H 0.776859 0.509905 0.891808 0.038 Uiso 1 1 calc R U . . .
H2B_2 H 0.870757 0.483608 0.793239 0.038 Uiso 1 1 calc R U . . .
H2C_2 H 0.747224 0.404048 0.868423 0.038 Uiso 1 1 calc R U . . .
C3_2 C 0.4839(5) 0.5228(4) 0.8678(3) 0.0266(10) Uani 1 1 d . . . . .
H3A_2 H 0.498805 0.556880 0.916841 0.040 Uiso 1 1 calc R U . . .
H3B_2 H 0.458192 0.450806 0.898123 0.040 Uiso 1 1 calc R U . . .
H3C_2 H 0.396698 0.557043 0.838172 0.040 Uiso 1 1 calc R U . . .
C4_2 C 0.6730(6) 0.6429(3) 0.7484(3) 0.0265(10) Uani 1 1 d . . . . .
H4A_2 H 0.678995 0.674960 0.800473 0.040 Uiso 1 1 calc R U . . .
H4B_2 H 0.588656 0.676835 0.715878 0.040 Uiso 1 1 calc R U . . .
H4C_2 H 0.774757 0.649702 0.701829 0.040 Uiso 1 1 calc R U . . .
C1_3 C 0.4770(5) 0.5271(3) 0.6502(3) 0.0147(8) Uani 1 1 d . . . . .
N1_3 N 0.3192(4) 0.5084(2) 0.6824(2) 0.0165(7) Uani 1 1 d . . . . .
C2_3 C 0.2312(5) 0.5688(3) 0.6205(3) 0.0216(10) Uani 1 1 d . . . . .
H2_3 H 0.119220 0.568963 0.627746 0.026 Uiso 1 1 calc R U . . .
N2_3 N 0.4820(4) 0.6019(2) 0.5666(2) 0.0183(8) Uani 1 1 d . . . . .
C3_3 C 0.3334(5) 0.6269(3) 0.5487(3) 0.0227(10) Uani 1 1 d . . . . .
H3_3 H 0.307700 0.676421 0.495111 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.2391(5) 0.4344(3) 0.7677(3) 0.0211(9) Uani 1 1 d . . . . .
H4A_3 H 0.149977 0.468559 0.803037 0.032 Uiso 1 1 calc R U . . .
H4B_3 H 0.314159 0.406241 0.809340 0.032 Uiso 1 1 calc R U . . .
H4C_3 H 0.199262 0.378725 0.747850 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.6225(5) 0.6532(3) 0.5000(3) 0.0239(10) Uani 1 1 d . . . . .
H5A_3 H 0.588700 0.714146 0.455715 0.036 Uiso 1 1 calc R U . . .
H5B_3 H 0.681762 0.605976 0.463060 0.036 Uiso 1 1 calc R U . . .
H5C_3 H 0.690733 0.673717 0.536995 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_4 C1_1 1.584(6) . ?
B1_4 Se3_4 1.919(5) . ?
B1_4 Se1_4 1.921(5) . ?
B2_4 C1_3 1.631(6) . ?
B2_4 C1_2 1.642(6) . ?
B2_4 Se2_4 2.106(5) . ?
B2_4 Se3_4 2.115(4) . ?
Se1_4 Se2_4 2.3279(6) . ?
B1_44 C1_1 1.572(16) . ?
B1_44 Se3_44 2.007(11) . ?
B1_44 Se2_44 2.007(11) . ?
B2_44 C1_2 1.658(17) . ?
B2_44 Se2_44 2.007(11) . ?
B2_44 Se3_44 2.007(11) . ?
C1_1 C2_1 1.406(6) . ?
C1_1 C6_1 1.409(6) . ?
C2_1 C3_1 1.394(6) . ?
C2_1 C7_1 1.500(6) . ?
C3_1 C4_1 1.376(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.377(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.404(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C16_1 1.492(6) . ?
C7_1 C8_1 1.400(6) . ?
C7_1 C12_1 1.406(6) . ?
C8_1 C9_1 1.389(6) . ?
C8_1 C13_1 1.511(6) . ?
C9_1 C10_1 1.397(6) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.378(6) . ?
C10_1 C14_1 1.516(6) . ?
C11_1 C12_1 1.387(6) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C15_1 1.508(6) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 C17_1 1.397(6) . ?
C16_1 C21_1 1.403(6) . ?
C17_1 C18_1 1.398(6) . ?
C17_1 C22_1 1.511(6) . ?
C18_1 C19_1 1.387(6) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.386(6) . ?
C19_1 C23_1 1.507(6) . ?
C20_1 C21_1 1.394(6) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C24_1 1.505(6) . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C1_2 C3_2 1.525(6) . ?
C1_2 C2_2 1.533(6) . ?
C1_2 C4_2 1.539(6) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 N1_3 1.361(5) . ?
C1_3 N2_3 1.371(5) . ?
N1_3 C2_3 1.379(5) . ?
N1_3 C4_3 1.459(5) . ?
C2_3 C3_3 1.333(6) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C3_3 1.368(5) . ?
N2_3 C5_3 1.472(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?

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_1 B1_4 Se3_4 120.3(3) . . ?
C1_1 B1_4 Se1_4 120.2(3) . . ?
Se3_4 B1_4 Se1_4 119.4(2) . . ?
C1_3 B2_4 C1_2 112.7(3) . . ?
C1_3 B2_4 Se2_4 108.6(3) . . ?
C1_2 B2_4 Se2_4 109.8(3) . . ?
C1_3 B2_4 Se3_4 106.1(3) . . ?
C1_2 B2_4 Se3_4 113.8(3) . . ?
Se2_4 B2_4 Se3_4 105.4(2) . . ?
B1_4 Se1_4 Se2_4 100.71(14) . . ?
B2_4 Se2_4 Se1_4 102.68(13) . . ?
B1_4 Se3_4 B2_4 105.55(19) . . ?
C1_1 B1_44 Se3_44 131.0(8) . . ?
C1_1 B1_44 Se2_44 127.1(8) . . ?
Se3_44 B1_44 Se2_44 100.5(7) . . ?
C1_2 B2_44 Se2_44 125.1(10) . . ?
C1_2 B2_44 Se3_44 128.4(10) . . ?
Se2_44 B2_44 Se3_44 100.5(7) . . ?
B1_44 Se2_44 B2_44 79.0(9) . . ?
B1_44 Se3_44 B2_44 79.0(9) . . ?
C2_1 C1_1 C6_1 118.9(4) . . ?
C2_1 C1_1 B1_44 121.0(19) . . ?
C6_1 C1_1 B1_44 117.4(18) . . ?
C2_1 C1_1 B1_4 121.1(4) . . ?
C6_1 C1_1 B1_4 120.0(4) . . ?
C3_1 C2_1 C1_1 119.7(4) . . ?
C3_1 C2_1 C7_1 117.1(4) . . ?
C1_1 C2_1 C7_1 123.2(4) . . ?
C4_1 C3_1 C2_1 121.3(4) . . ?
C4_1 C3_1 H3_1 119.3 . . ?
C2_1 C3_1 H3_1 119.3 . . ?
C3_1 C4_1 C5_1 119.6(4) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 120.9(4) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C1_1 119.5(4) . . ?
C5_1 C6_1 C16_1 118.4(4) . . ?
C1_1 C6_1 C16_1 122.0(3) . . ?
C8_1 C7_1 C12_1 119.5(4) . . ?
C8_1 C7_1 C2_1 119.9(4) . . ?
C12_1 C7_1 C2_1 120.3(4) . . ?
C9_1 C8_1 C7_1 119.6(4) . . ?
C9_1 C8_1 C13_1 119.7(4) . . ?
C7_1 C8_1 C13_1 120.7(4) . . ?
C8_1 C9_1 C10_1 121.4(4) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C11_1 C10_1 C9_1 118.1(4) . . ?
C11_1 C10_1 C14_1 120.9(4) . . ?
C9_1 C10_1 C14_1 121.1(4) . . ?
C10_1 C11_1 C12_1 122.3(4) . . ?
C10_1 C11_1 H11_1 118.8 . . ?
C12_1 C11_1 H11_1 118.8 . . ?
C11_1 C12_1 C7_1 119.1(4) . . ?
C11_1 C12_1 C15_1 118.5(4) . . ?
C7_1 C12_1 C15_1 122.4(4) . . ?
C8_1 C13_1 H13A_1 109.5 . . ?
C8_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C8_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C10_1 C14_1 H14A_1 109.5 . . ?
C10_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C10_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C12_1 C15_1 H15A_1 109.5 . . ?
C12_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C12_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C17_1 C16_1 C21_1 120.0(4) . . ?
C17_1 C16_1 C6_1 121.7(4) . . ?
C21_1 C16_1 C6_1 118.2(4) . . ?
C16_1 C17_1 C18_1 119.0(4) . . ?
C16_1 C17_1 C22_1 121.4(4) . . ?
C18_1 C17_1 C22_1 119.6(4) . . ?
C19_1 C18_1 C17_1 121.8(4) . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C17_1 C18_1 H18_1 119.1 . . ?
C20_1 C19_1 C18_1 118.1(4) . . ?
C20_1 C19_1 C23_1 120.5(4) . . ?
C18_1 C19_1 C23_1 121.4(4) . . ?
C19_1 C20_1 C21_1 122.0(4) . . ?
C19_1 C20_1 H20_1 119.0 . . ?
C21_1 C20_1 H20_1 119.0 . . ?
C20_1 C21_1 C16_1 118.9(4) . . ?
C20_1 C21_1 C24_1 120.1(4) . . ?
C16_1 C21_1 C24_1 120.9(4) . . ?
C17_1 C22_1 H22A_1 109.5 . . ?
C17_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C17_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C19_1 C23_1 H23A_1 109.5 . . ?
C19_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C19_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C21_1 C24_1 H24A_1 109.5 . . ?
C21_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C21_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C3_2 C1_2 C2_2 107.7(4) . . ?
C3_2 C1_2 C4_2 107.0(4) . . ?
C2_2 C1_2 C4_2 108.6(3) . . ?
C3_2 C1_2 B2_4 112.9(3) . . ?
C2_2 C1_2 B2_4 111.1(3) . . ?
C4_2 C1_2 B2_4 109.3(3) . . ?
C3_2 C1_2 B2_44 109.0(5) . . ?
C2_2 C1_2 B2_44 86.5(13) . . ?
C4_2 C1_2 B2_44 134.1(9) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_3 C1_3 N2_3 103.2(3) . . ?
N1_3 C1_3 B2_4 127.1(3) . . ?
N2_3 C1_3 B2_4 129.6(3) . . ?
C1_3 N1_3 C2_3 111.3(3) . . ?
C1_3 N1_3 C4_3 129.2(3) . . ?
C2_3 N1_3 C4_3 119.5(3) . . ?
C3_3 C2_3 N1_3 107.0(4) . . ?
C3_3 C2_3 H2_3 126.5 . . ?
N1_3 C2_3 H2_3 126.5 . . ?
C3_3 N2_3 C1_3 111.4(3) . . ?
C3_3 N2_3 C5_3 120.7(3) . . ?
C1_3 N2_3 C5_3 127.9(3) . . ?
C2_3 C3_3 N2_3 107.2(4) . . ?
C2_3 C3_3 H3_3 126.4 . . ?
N2_3 C3_3 H3_3 126.4 . . ?
N1_3 C4_3 H4A_3 109.5 . . ?
N1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N2_3 C5_3 H5A_3 109.5 . . ?
N2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
N2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?

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
Se3_44 B1_44 C1_1 C2_1 -95(4) . . . . ?
Se2_44 B1_44 C1_1 C2_1 101(3) . . . . ?
Se3_44 B1_44 C1_1 C6_1 104(3) . . . . ?
Se2_44 B1_44 C1_1 C6_1 -59(4) . . . . ?
Se3_4 B1_4 C1_1 C2_1 92.5(4) . . . . ?
Se1_4 B1_4 C1_1 C2_1 -85.6(5) . . . . ?
Se3_4 B1_4 C1_1 C6_1 -86.5(5) . . . . ?
Se1_4 B1_4 C1_1 C6_1 95.3(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 3.6(6) . . . . ?
B1_44 C1_1 C2_1 C3_1 -156.9(5) . . . . ?
B1_4 C1_1 C2_1 C3_1 -175.5(4) . . . . ?
C6_1 C1_1 C2_1 C7_1 -175.1(4) . . . . ?
B1_44 C1_1 C2_1 C7_1 24.4(7) . . . . ?
B1_4 C1_1 C2_1 C7_1 5.8(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.9(6) . . . . ?
C7_1 C2_1 C3_1 C4_1 176.9(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.5(7) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.3(6) . . . . ?
C4_1 C5_1 C6_1 C16_1 -177.0(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.9(6) . . . . ?
B1_44 C1_1 C6_1 C5_1 158.4(9) . . . . ?
B1_4 C1_1 C6_1 C5_1 176.3(4) . . . . ?
C2_1 C1_1 C6_1 C16_1 174.4(4) . . . . ?
B1_44 C1_1 C6_1 C16_1 -24.4(10) . . . . ?
B1_4 C1_1 C6_1 C16_1 -6.5(6) . . . . ?
C3_1 C2_1 C7_1 C8_1 78.6(5) . . . . ?
C1_1 C2_1 C7_1 C8_1 -102.7(5) . . . . ?
C3_1 C2_1 C7_1 C12_1 -95.5(5) . . . . ?
C1_1 C2_1 C7_1 C12_1 83.2(5) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.6(6) . . . . ?
C2_1 C7_1 C8_1 C9_1 -173.5(4) . . . . ?
C12_1 C7_1 C8_1 C13_1 -178.7(4) . . . . ?
C2_1 C7_1 C8_1 C13_1 7.2(6) . . . . ?
C7_1 C8_1 C9_1 C10_1 -2.3(6) . . . . ?
C13_1 C8_1 C9_1 C10_1 177.0(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.6(6) . . . . ?
C8_1 C9_1 C10_1 C14_1 -178.0(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.8(6) . . . . ?
C14_1 C10_1 C11_1 C12_1 -179.6(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 -2.4(6) . . . . ?
C10_1 C11_1 C12_1 C15_1 174.6(4) . . . . ?
C8_1 C7_1 C12_1 C11_1 1.7(6) . . . . ?
C2_1 C7_1 C12_1 C11_1 175.8(4) . . . . ?
C8_1 C7_1 C12_1 C15_1 -175.2(4) . . . . ?
C2_1 C7_1 C12_1 C15_1 -1.1(6) . . . . ?
C5_1 C6_1 C16_1 C17_1 -86.3(5) . . . . ?
C1_1 C6_1 C16_1 C17_1 96.4(5) . . . . ?
C5_1 C6_1 C16_1 C21_1 91.1(5) . . . . ?
C1_1 C6_1 C16_1 C21_1 -86.2(5) . . . . ?
C21_1 C16_1 C17_1 C18_1 2.8(6) . . . . ?
C6_1 C16_1 C17_1 C18_1 -179.8(4) . . . . ?
C21_1 C16_1 C17_1 C22_1 -176.2(4) . . . . ?
C6_1 C16_1 C17_1 C22_1 1.2(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.4(6) . . . . ?
C22_1 C17_1 C18_1 C19_1 178.7(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -2.1(6) . . . . ?
C17_1 C18_1 C19_1 C23_1 177.5(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 2.1(6) . . . . ?
C23_1 C19_1 C20_1 C21_1 -177.5(4) . . . . ?
C19_1 C20_1 C21_1 C16_1 0.2(6) . . . . ?
C19_1 C20_1 C21_1 C24_1 -176.9(4) . . . . ?
C17_1 C16_1 C21_1 C20_1 -2.8(6) . . . . ?
C6_1 C16_1 C21_1 C20_1 179.7(3) . . . . ?
C17_1 C16_1 C21_1 C24_1 174.3(4) . . . . ?
C6_1 C16_1 C21_1 C24_1 -3.2(5) . . . . ?
C1_3 B2_4 C1_2 C3_2 57.6(5) . . . . ?
Se2_4 B2_4 C1_2 C3_2 178.8(3) . . . . ?
Se3_4 B2_4 C1_2 C3_2 -63.3(4) . . . . ?
C1_3 B2_4 C1_2 C2_2 178.7(3) . . . . ?
Se2_4 B2_4 C1_2 C2_2 -60.0(4) . . . . ?
Se3_4 B2_4 C1_2 C2_2 57.8(4) . . . . ?
C1_3 B2_4 C1_2 C4_2 -61.4(4) . . . . ?
Se2_4 B2_4 C1_2 C4_2 59.9(4) . . . . ?
Se3_4 B2_4 C1_2 C4_2 177.7(3) . . . . ?
Se2_44 B2_44 C1_2 C3_2 -20(3) . . . . ?
Se3_44 B2_44 C1_2 C3_2 -166.8(19) . . . . ?
Se2_44 B2_44 C1_2 C2_2 88(2) . . . . ?
Se3_44 B2_44 C1_2 C2_2 -59(2) . . . . ?
Se2_44 B2_44 C1_2 C4_2 -159.4(12) . . . . ?
Se3_44 B2_44 C1_2 C4_2 53(3) . . . . ?
C1_2 B2_4 C1_3 N1_3 -79.1(5) . . . . ?
Se2_4 B2_4 C1_3 N1_3 159.0(3) . . . . ?
Se3_4 B2_4 C1_3 N1_3 46.2(5) . . . . ?
C1_2 B2_4 C1_3 N2_3 97.0(5) . . . . ?
Se2_4 B2_4 C1_3 N2_3 -24.9(5) . . . . ?
Se3_4 B2_4 C1_3 N2_3 -137.8(4) . . . . ?
N2_3 C1_3 N1_3 C2_3 0.5(4) . . . . ?
B2_4 C1_3 N1_3 C2_3 177.3(4) . . . . ?
N2_3 C1_3 N1_3 C4_3 178.5(4) . . . . ?
B2_4 C1_3 N1_3 C4_3 -4.6(7) . . . . ?
C1_3 N1_3 C2_3 C3_3 -0.4(5) . . . . ?
C4_3 N1_3 C2_3 C3_3 -178.6(4) . . . . ?
N1_3 C1_3 N2_3 C3_3 -0.4(4) . . . . ?
B2_4 C1_3 N2_3 C3_3 -177.1(4) . . . . ?
N1_3 C1_3 N2_3 C5_3 179.7(4) . . . . ?
B2_4 C1_3 N2_3 C5_3 2.9(7) . . . . ?
N1_3 C2_3 C3_3 N2_3 0.1(5) . . . . ?
C1_3 N2_3 C3_3 C2_3 0.2(5) . . . . ?
C5_3 N2_3 C3_3 C2_3 -179.9(4) . . . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_AlHo114_a
_database_code_depnum_ccdc_archive 'CCDC 1886450'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 B2 N2 Se2'
_chemical_formula_sum            'C33 H42 B2 N2 Se2'
_chemical_formula_weight         646.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.9542(7)
_cell_length_b                   12.1291(7)
_cell_length_c                   20.4231(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.590(2)
_cell_angle_gamma                90
_cell_volume                     3208.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7356
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.47


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    2.328
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -2.00 0.0790
0.00 -1.00 0.00 0.0530
0.00 1.00 0.00 0.0610
1.00 -1.00 1.00 0.0440
-1.00 1.00 -1.00 0.1100
0.00 2.00 1.00 0.0590
-1.00 -2.00 -2.00 0.0970
1.00 2.00 2.00 0.0620
1.00 0.00 1.00 0.0420
-1.00 0.00 -1.00 0.1380
0.00 -1.00 -1.00 0.0670
0.00 1.00 1.00 0.0620
-2.00 1.00 1.00 0.1160
-2.00 0.00 1.00 0.1360
0.00 2.00 -5.00 0.0640
0.00 -2.00 5.00 0.0400
1.00 1.00 -1.00 0.0460
-1.00 -1.00 1.00 0.1300

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            43396
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.681
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6084
_reflns_number_gt                4121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.8880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6084
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33270(3) 0.13229(3) 0.54248(2) 0.01695(10) Uani 1 1 d . . . . .
B1 B 0.4514(3) 0.2435(3) 0.5716(2) 0.0149(9) Uani 1 1 d . . . . .
Se2 Se 0.34915(3) 0.37930(3) 0.57413(2) 0.01733(10) Uani 1 1 d . . . . .
B2 B 0.2524(3) 0.2657(3) 0.54961(19) 0.0161(9) Uani 1 1 d . . . . .
C1_1 C 0.5438(3) 0.2593(3) 0.51996(18) 0.0191(8) Uani 1 1 d . . . . .
C2_1 C 0.6131(3) 0.3568(3) 0.5414(2) 0.0272(9) Uani 1 1 d . . . . .
H2A_1 H 0.667794 0.367573 0.509271 0.041 Uiso 1 1 calc R U . . .
H2B_1 H 0.644069 0.340825 0.584358 0.041 Uiso 1 1 calc R U . . .
H2C_1 H 0.571254 0.423963 0.544267 0.041 Uiso 1 1 calc R U . . .
C3_1 C 0.6119(3) 0.1562(3) 0.51698(18) 0.0248(9) Uani 1 1 d . . . . .
H3A_1 H 0.668029 0.168427 0.486031 0.037 Uiso 1 1 calc R U . . .
H3B_1 H 0.570184 0.093174 0.502464 0.037 Uiso 1 1 calc R U . . .
H3C_1 H 0.640925 0.140995 0.560548 0.037 Uiso 1 1 calc R U . . .
C4_1 C 0.5032(3) 0.2845(3) 0.45059(17) 0.0281(10) Uani 1 1 d . . . . .
H4A_1 H 0.561525 0.294454 0.421019 0.042 Uiso 1 1 calc R U . . .
H4B_1 H 0.461701 0.352015 0.451397 0.042 Uiso 1 1 calc R U . . .
H4C_1 H 0.460339 0.222953 0.435127 0.042 Uiso 1 1 calc R U . . .
C1_2 C 0.4894(3) 0.2110(3) 0.64580(17) 0.0159(8) Uani 1 1 d . . . . .
N1_2 N 0.5080(2) 0.2798(3) 0.69664(15) 0.0217(7) Uani 1 1 d . . . . .
C2_2 C 0.5362(3) 0.2209(3) 0.75142(19) 0.0280(10) Uani 1 1 d . . . . .
H2_2 H 0.552697 0.250406 0.793332 0.034 Uiso 1 1 calc R U . . .
N2_2 N 0.5074(2) 0.1087(2) 0.66953(14) 0.0196(7) Uani 1 1 d . . . . .
C3_2 C 0.5360(3) 0.1144(4) 0.73472(18) 0.0287(9) Uani 1 1 d . . . . .
H3_2 H 0.552558 0.053891 0.762476 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.5008(3) 0.4001(3) 0.6979(2) 0.0305(10) Uani 1 1 d . . . . .
H4A_2 H 0.542680 0.428869 0.734260 0.046 Uiso 1 1 calc R U . . .
H4B_2 H 0.428635 0.421976 0.703662 0.046 Uiso 1 1 calc R U . . .
H4C_2 H 0.526231 0.430077 0.656494 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.5046(3) 0.0028(3) 0.63520(17) 0.0222(9) Uani 1 1 d . . . . .
H5A_2 H 0.470386 -0.052255 0.662591 0.033 Uiso 1 1 calc R U . . .
H5B_2 H 0.575296 -0.021294 0.626202 0.033 Uiso 1 1 calc R U . . .
H5C_2 H 0.466394 0.010963 0.593832 0.033 Uiso 1 1 calc R U . . .
C1_3 C 0.1337(3) 0.2769(3) 0.53728(16) 0.0135(8) Uani 1 1 d . . . . .
C2_3 C 0.0669(3) 0.3008(3) 0.58932(16) 0.0159(8) Uani 1 1 d . . . . .
C3_3 C -0.0391(3) 0.3062(3) 0.57873(18) 0.0224(9) Uani 1 1 d . . . . .
H3_3 H -0.083399 0.322761 0.614190 0.027 Uiso 1 1 calc R U . . .
C4_3 C -0.0810(3) 0.2875(3) 0.51685(18) 0.0233(9) Uani 1 1 d . . . . .
H4_3 H -0.153581 0.290796 0.509982 0.028 Uiso 1 1 calc R U . . .
C5_3 C -0.0161(3) 0.2642(3) 0.46531(18) 0.0203(8) Uani 1 1 d . . . . .
H5_3 H -0.044420 0.252299 0.422801 0.024 Uiso 1 1 calc R U . . .
C6_3 C 0.0896(3) 0.2580(3) 0.47499(17) 0.0139(8) Uani 1 1 d . . . . .
C7_3 C 0.1105(3) 0.3167(3) 0.65686(16) 0.0173(8) Uani 1 1 d . . . . .
C8_3 C 0.1388(3) 0.4213(3) 0.67951(17) 0.0186(8) Uani 1 1 d . . . . .
C9_3 C 0.1842(3) 0.4312(3) 0.74142(17) 0.0205(8) Uani 1 1 d . . . . .
H9_3 H 0.202654 0.502384 0.757031 0.025 Uiso 1 1 calc R U . . .
C10_3 C 0.2031(3) 0.3404(3) 0.78086(17) 0.0211(9) Uani 1 1 d . . . . .
C11_3 C 0.1712(3) 0.2388(3) 0.75847(17) 0.0209(9) Uani 1 1 d . . . . .
H11_3 H 0.181377 0.176169 0.785735 0.025 Uiso 1 1 calc R U . . .
C12_3 C 0.1245(3) 0.2244(3) 0.69736(17) 0.0189(8) Uani 1 1 d . . . . .
C13_3 C 0.1234(3) 0.5217(3) 0.63675(17) 0.0218(8) Uani 1 1 d . . . . .
H13A_3 H 0.144914 0.587802 0.660878 0.033 Uiso 1 1 calc R U . . .
H13B_3 H 0.050284 0.528101 0.624475 0.033 Uiso 1 1 calc R U . . .
H13C_3 H 0.164910 0.514382 0.597149 0.033 Uiso 1 1 calc R U . . .
C14_3 C 0.2593(3) 0.3513(3) 0.84591(17) 0.0285(10) Uani 1 1 d . . . . .
H14A_3 H 0.246402 0.285613 0.872564 0.043 Uiso 1 1 calc R U . . .
H14B_3 H 0.234284 0.416781 0.868929 0.043 Uiso 1 1 calc R U . . .
H14C_3 H 0.333563 0.358482 0.838332 0.043 Uiso 1 1 calc R U . . .
C15_3 C 0.0902(3) 0.1117(3) 0.67489(18) 0.0269(9) Uani 1 1 d . . . . .
H15A_3 H 0.112422 0.056347 0.707056 0.040 Uiso 1 1 calc R U . . .
H15B_3 H 0.121178 0.095110 0.632419 0.040 Uiso 1 1 calc R U . . .
H15C_3 H 0.014843 0.110277 0.670587 0.040 Uiso 1 1 calc R U . . .
C16_3 C 0.1567(3) 0.2354(3) 0.41689(17) 0.0160(8) Uani 1 1 d . . . . .
C17_3 C 0.1677(3) 0.1280(3) 0.39302(16) 0.0204(8) Uani 1 1 d . . . . .
C18_3 C 0.2261(3) 0.1114(3) 0.33721(18) 0.0284(9) Uani 1 1 d . . . . .
H18_3 H 0.232714 0.038829 0.320309 0.034 Uiso 1 1 calc R U . . .
C19_3 C 0.2752(3) 0.1974(4) 0.30539(18) 0.0303(10) Uani 1 1 d . . . . .
C20_3 C 0.2660(3) 0.3020(3) 0.33086(18) 0.0256(9) Uani 1 1 d . . . . .
H20_3 H 0.301144 0.361196 0.310315 0.031 Uiso 1 1 calc R U . . .
C21_3 C 0.2066(3) 0.3236(3) 0.38593(17) 0.0190(8) Uani 1 1 d . . . . .
C22_3 C 0.1188(3) 0.0325(3) 0.4273(2) 0.0315(10) Uani 1 1 d . . . . .
H22A_3 H 0.135180 -0.035842 0.404016 0.047 Uiso 1 1 calc R U . . .
H22B_3 H 0.043824 0.042732 0.428019 0.047 Uiso 1 1 calc R U . . .
H22C_3 H 0.145572 0.028181 0.472282 0.047 Uiso 1 1 calc R U . . .
C23_3 C 0.3372(4) 0.1791(4) 0.2437(2) 0.0531(15) Uani 1 1 d . . . . .
H23A_3 H 0.317974 0.234614 0.210957 0.080 Uiso 1 1 calc R U . . .
H23B_3 H 0.322615 0.105316 0.226316 0.080 Uiso 1 1 calc R U . . .
H23C_3 H 0.410971 0.185387 0.254065 0.080 Uiso 1 1 calc R U . . .
C24_3 C 0.1969(3) 0.4400(3) 0.41029(18) 0.0253(9) Uani 1 1 d . . . . .
H24A_3 H 0.219255 0.491184 0.376126 0.038 Uiso 1 1 calc R U . . .
H24B_3 H 0.240394 0.449662 0.449423 0.038 Uiso 1 1 calc R U . . .
H24C_3 H 0.124789 0.455028 0.421216 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 B2 1.930(4) . ?
Se1 B1 2.126(4) . ?
B1 C1_1 1.615(5) . ?
B1 C1_2 1.637(5) . ?
B1 Se2 2.114(4) . ?
Se2 B2 1.926(4) . ?
B2 C1_3 1.560(5) . ?
C1_1 C3_1 1.531(5) . ?
C1_1 C4_1 1.537(5) . ?
C1_1 C2_1 1.545(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N2_2 1.351(4) . ?
C1_2 N1_2 1.352(4) . ?
N1_2 C2_2 1.373(5) . ?
N1_2 C4_2 1.463(5) . ?
C2_2 C3_2 1.337(6) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.380(4) . ?
N2_2 C5_2 1.464(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C1_3 C2_3 1.408(5) . ?
C1_3 C6_3 1.408(5) . ?
C2_3 C3_3 1.390(5) . ?
C2_3 C7_3 1.497(5) . ?
C3_3 C4_3 1.389(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.383(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C16_3 1.503(5) . ?
C7_3 C8_3 1.398(5) . ?
C7_3 C12_3 1.403(5) . ?
C8_3 C9_3 1.394(5) . ?
C8_3 C13_3 1.511(5) . ?
C9_3 C10_3 1.385(5) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.377(5) . ?
C10_3 C14_3 1.514(5) . ?
C11_3 C12_3 1.392(5) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C15_3 1.507(5) . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C16_3 C17_3 1.400(5) . ?
C16_3 C21_3 1.404(5) . ?
C17_3 C18_3 1.390(5) . ?
C17_3 C22_3 1.496(5) . ?
C18_3 C19_3 1.386(6) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.377(6) . ?
C19_3 C23_3 1.517(5) . ?
C20_3 C21_3 1.394(5) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C24_3 1.502(5) . ?
C22_3 H22A_3 0.9800 . ?
C22_3 H22B_3 0.9800 . ?
C22_3 H22C_3 0.9800 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
C24_3 H24A_3 0.9800 . ?
C24_3 H24B_3 0.9800 . ?
C24_3 H24C_3 0.9800 . ?

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
B2 Se1 B1 80.56(17) . . ?
C1_1 B1 C1_2 114.5(3) . . ?
C1_1 B1 Se2 113.1(2) . . ?
C1_2 B1 Se2 110.3(2) . . ?
C1_1 B1 Se1 115.6(3) . . ?
C1_2 B1 Se1 108.4(2) . . ?
Se2 B1 Se1 92.85(16) . . ?
B2 Se2 B1 80.95(16) . . ?
C1_3 B2 Se2 128.1(3) . . ?
C1_3 B2 Se1 126.3(3) . . ?
Se2 B2 Se1 105.6(2) . . ?
C3_1 C1_1 C4_1 108.5(3) . . ?
C3_1 C1_1 C2_1 107.7(3) . . ?
C4_1 C1_1 C2_1 107.6(3) . . ?
C3_1 C1_1 B1 111.1(3) . . ?
C4_1 C1_1 B1 112.1(3) . . ?
C2_1 C1_1 B1 109.7(3) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N2_2 C1_2 N1_2 105.2(3) . . ?
N2_2 C1_2 B1 127.1(3) . . ?
N1_2 C1_2 B1 127.7(3) . . ?
C1_2 N1_2 C2_2 110.4(3) . . ?
C1_2 N1_2 C4_2 128.2(3) . . ?
C2_2 N1_2 C4_2 121.4(3) . . ?
C3_2 C2_2 N1_2 107.2(3) . . ?
C3_2 C2_2 H2_2 126.4 . . ?
N1_2 C2_2 H2_2 126.4 . . ?
C1_2 N2_2 C3_2 110.2(3) . . ?
C1_2 N2_2 C5_2 129.1(3) . . ?
C3_2 N2_2 C5_2 120.7(3) . . ?
C2_2 C3_2 N2_2 107.1(3) . . ?
C2_2 C3_2 H3_2 126.5 . . ?
N2_2 C3_2 H3_2 126.5 . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_3 C1_3 C6_3 117.9(3) . . ?
C2_3 C1_3 B2 120.5(3) . . ?
C6_3 C1_3 B2 121.5(3) . . ?
C3_3 C2_3 C1_3 120.4(3) . . ?
C3_3 C2_3 C7_3 120.0(3) . . ?
C1_3 C2_3 C7_3 119.6(3) . . ?
C4_3 C3_3 C2_3 120.7(3) . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C5_3 C4_3 C3_3 119.4(4) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C6_3 C5_3 C4_3 120.7(4) . . ?
C6_3 C5_3 H5_3 119.6 . . ?
C4_3 C5_3 H5_3 119.6 . . ?
C5_3 C6_3 C1_3 120.9(3) . . ?
C5_3 C6_3 C16_3 118.5(3) . . ?
C1_3 C6_3 C16_3 120.6(3) . . ?
C8_3 C7_3 C12_3 119.8(3) . . ?
C8_3 C7_3 C2_3 121.1(3) . . ?
C12_3 C7_3 C2_3 119.1(3) . . ?
C9_3 C8_3 C7_3 119.0(3) . . ?
C9_3 C8_3 C13_3 120.5(3) . . ?
C7_3 C8_3 C13_3 120.5(3) . . ?
C10_3 C9_3 C8_3 122.0(3) . . ?
C10_3 C9_3 H9_3 119.0 . . ?
C8_3 C9_3 H9_3 119.0 . . ?
C11_3 C10_3 C9_3 117.9(3) . . ?
C11_3 C10_3 C14_3 120.6(3) . . ?
C9_3 C10_3 C14_3 121.4(3) . . ?
C10_3 C11_3 C12_3 122.4(3) . . ?
C10_3 C11_3 H11_3 118.8 . . ?
C12_3 C11_3 H11_3 118.8 . . ?
C11_3 C12_3 C7_3 118.7(3) . . ?
C11_3 C12_3 C15_3 120.7(3) . . ?
C7_3 C12_3 C15_3 120.5(3) . . ?
C8_3 C13_3 H13A_3 109.5 . . ?
C8_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C8_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C10_3 C14_3 H14A_3 109.5 . . ?
C10_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C10_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C12_3 C15_3 H15A_3 109.5 . . ?
C12_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C12_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C17_3 C16_3 C21_3 120.2(3) . . ?
C17_3 C16_3 C6_3 120.4(3) . . ?
C21_3 C16_3 C6_3 119.3(3) . . ?
C18_3 C17_3 C16_3 118.6(4) . . ?
C18_3 C17_3 C22_3 120.6(3) . . ?
C16_3 C17_3 C22_3 120.8(3) . . ?
C19_3 C18_3 C17_3 122.2(4) . . ?
C19_3 C18_3 H18_3 118.9 . . ?
C17_3 C18_3 H18_3 118.9 . . ?
C20_3 C19_3 C18_3 118.3(3) . . ?
C20_3 C19_3 C23_3 119.8(4) . . ?
C18_3 C19_3 C23_3 121.9(4) . . ?
C19_3 C20_3 C21_3 121.9(4) . . ?
C19_3 C20_3 H20_3 119.1 . . ?
C21_3 C20_3 H20_3 119.1 . . ?
C20_3 C21_3 C16_3 118.8(3) . . ?
C20_3 C21_3 C24_3 119.5(3) . . ?
C16_3 C21_3 C24_3 121.8(3) . . ?
C17_3 C22_3 H22A_3 109.5 . . ?
C17_3 C22_3 H22B_3 109.5 . . ?
H22A_3 C22_3 H22B_3 109.5 . . ?
C17_3 C22_3 H22C_3 109.5 . . ?
H22A_3 C22_3 H22C_3 109.5 . . ?
H22B_3 C22_3 H22C_3 109.5 . . ?
C19_3 C23_3 H23A_3 109.5 . . ?
C19_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C19_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C21_3 C24_3 H24A_3 109.5 . . ?
C21_3 C24_3 H24B_3 109.5 . . ?
H24A_3 C24_3 H24B_3 109.5 . . ?
C21_3 C24_3 H24C_3 109.5 . . ?
H24A_3 C24_3 H24C_3 109.5 . . ?
H24B_3 C24_3 H24C_3 109.5 . . ?

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
C1_2 B1 C1_1 C3_1 55.8(4) . . . . ?
Se2 B1 C1_1 C3_1 -176.6(3) . . . . ?
Se1 B1 C1_1 C3_1 -71.3(4) . . . . ?
C1_2 B1 C1_1 C4_1 177.4(3) . . . . ?
Se2 B1 C1_1 C4_1 -55.0(4) . . . . ?
Se1 B1 C1_1 C4_1 50.3(4) . . . . ?
C1_2 B1 C1_1 C2_1 -63.2(4) . . . . ?
Se2 B1 C1_1 C2_1 64.4(3) . . . . ?
Se1 B1 C1_1 C2_1 169.7(2) . . . . ?
C1_1 B1 C1_2 N2_2 -87.4(4) . . . . ?
Se2 B1 C1_2 N2_2 143.6(3) . . . . ?
Se1 B1 C1_2 N2_2 43.3(4) . . . . ?
C1_1 B1 C1_2 N1_2 93.7(4) . . . . ?
Se2 B1 C1_2 N1_2 -35.3(4) . . . . ?
Se1 B1 C1_2 N1_2 -135.6(3) . . . . ?
N2_2 C1_2 N1_2 C2_2 -0.6(4) . . . . ?
B1 C1_2 N1_2 C2_2 178.5(3) . . . . ?
N2_2 C1_2 N1_2 C4_2 179.7(3) . . . . ?
B1 C1_2 N1_2 C4_2 -1.2(6) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.5(5) . . . . ?
C4_2 N1_2 C2_2 C3_2 -179.8(3) . . . . ?
N1_2 C1_2 N2_2 C3_2 0.5(4) . . . . ?
B1 C1_2 N2_2 C3_2 -178.6(3) . . . . ?
N1_2 C1_2 N2_2 C5_2 -176.4(3) . . . . ?
B1 C1_2 N2_2 C5_2 4.5(6) . . . . ?
N1_2 C2_2 C3_2 N2_2 -0.1(4) . . . . ?
C1_2 N2_2 C3_2 C2_2 -0.2(4) . . . . ?
C5_2 N2_2 C3_2 C2_2 177.0(3) . . . . ?
Se2 B2 C1_3 C2_3 -68.0(4) . . . . ?
Se1 B2 C1_3 C2_3 112.5(3) . . . . ?
Se2 B2 C1_3 C6_3 115.3(3) . . . . ?
Se1 B2 C1_3 C6_3 -64.3(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.4(5) . . . . ?
B2 C1_3 C2_3 C3_3 -177.3(3) . . . . ?
C6_3 C1_3 C2_3 C7_3 177.5(3) . . . . ?
B2 C1_3 C2_3 C7_3 0.6(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 -177.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.9(5) . . . . ?
C4_3 C5_3 C6_3 C16_3 -178.4(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.7(5) . . . . ?
B2 C1_3 C6_3 C5_3 177.6(3) . . . . ?
C2_3 C1_3 C6_3 C16_3 178.2(3) . . . . ?
B2 C1_3 C6_3 C16_3 -5.0(5) . . . . ?
C3_3 C2_3 C7_3 C8_3 -90.5(4) . . . . ?
C1_3 C2_3 C7_3 C8_3 91.6(4) . . . . ?
C3_3 C2_3 C7_3 C12_3 90.7(4) . . . . ?
C1_3 C2_3 C7_3 C12_3 -87.2(4) . . . . ?
C12_3 C7_3 C8_3 C9_3 2.2(5) . . . . ?
C2_3 C7_3 C8_3 C9_3 -176.5(3) . . . . ?
C12_3 C7_3 C8_3 C13_3 -179.5(3) . . . . ?
C2_3 C7_3 C8_3 C13_3 1.7(5) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.8(5) . . . . ?
C13_3 C8_3 C9_3 C10_3 -177.5(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 -3.0(5) . . . . ?
C8_3 C9_3 C10_3 C14_3 175.5(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 2.3(5) . . . . ?
C14_3 C10_3 C11_3 C12_3 -176.3(3) . . . . ?
C10_3 C11_3 C12_3 C7_3 0.6(5) . . . . ?
C10_3 C11_3 C12_3 C15_3 -179.7(3) . . . . ?
C8_3 C7_3 C12_3 C11_3 -2.9(5) . . . . ?
C2_3 C7_3 C12_3 C11_3 175.9(3) . . . . ?
C8_3 C7_3 C12_3 C15_3 177.4(3) . . . . ?
C2_3 C7_3 C12_3 C15_3 -3.8(5) . . . . ?
C5_3 C6_3 C16_3 C17_3 -79.6(4) . . . . ?
C1_3 C6_3 C16_3 C17_3 102.9(4) . . . . ?
C5_3 C6_3 C16_3 C21_3 99.1(4) . . . . ?
C1_3 C6_3 C16_3 C21_3 -78.4(4) . . . . ?
C21_3 C16_3 C17_3 C18_3 -1.9(5) . . . . ?
C6_3 C16_3 C17_3 C18_3 176.7(3) . . . . ?
C21_3 C16_3 C17_3 C22_3 177.2(3) . . . . ?
C6_3 C16_3 C17_3 C22_3 -4.1(5) . . . . ?
C16_3 C17_3 C18_3 C19_3 1.2(5) . . . . ?
C22_3 C17_3 C18_3 C19_3 -177.9(4) . . . . ?
C17_3 C18_3 C19_3 C20_3 0.8(6) . . . . ?
C17_3 C18_3 C19_3 C23_3 -178.8(4) . . . . ?
C18_3 C19_3 C20_3 C21_3 -2.1(6) . . . . ?
C23_3 C19_3 C20_3 C21_3 177.5(4) . . . . ?
C19_3 C20_3 C21_3 C16_3 1.4(6) . . . . ?
C19_3 C20_3 C21_3 C24_3 -178.2(4) . . . . ?
C17_3 C16_3 C21_3 C20_3 0.7(5) . . . . ?
C6_3 C16_3 C21_3 C20_3 -178.0(3) . . . . ?
C17_3 C16_3 C21_3 C24_3 -179.8(3) . . . . ?
C6_3 C16_3 C21_3 C24_3 1.5(5) . . . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_AlHo166_a
_database_code_depnum_ccdc_archive 'CCDC 1886454'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_AlHo166_a           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.38 Report
RESPONSE: There might be some unsolved disorder around the B-S-B-S-ring
;
_vrf_PLAT097_AlHo166_a           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.75 eA-3
RESPONSE: There might be some unsolved disorder around the B-S-B-S-ring
;
_vrf_PLAT971_AlHo166_a           
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From S2              2.68 eA-3
RESPONSE: There might be some unsolved disorder around the B-S-B-S-ring
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H82 B4 N6 S4 Si4'
_chemical_formula_sum            'C35 H82 B4 N6 S4 Si4'
_chemical_formula_weight         870.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1005(10)
_cell_length_b                   11.8019(13)
_cell_length_c                   12.4035(13)
_cell_angle_alpha                80.466(3)
_cell_angle_beta                 84.795(3)
_cell_angle_gamma                86.977(4)
_cell_volume                     1307.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.51


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            19417
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5150
_reflns_number_gt                4501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+3.1668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5150
_refine_ls_number_parameters     266
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7736(4) 0.7134(3) 0.6295(3) 0.0227(7) Uani 1 1 d . . . . .
S1 S 0.83300(8) 0.82934(6) 0.51628(6) 0.01990(19) Uani 1 1 d . . . . .
B2 B 0.7087(4) 0.7433(3) 0.4351(3) 0.0235(7) Uani 1 1 d . . . . .
S2 S 0.65473(9) 0.62617(6) 0.56567(6) 0.0222(2) Uani 1 1 d . . . . .
C1_1 C 0.8008(4) 0.6907(3) 0.3343(3) 0.0291(7) Uani 1 1 d . . . . .
C2_1 C 0.9383(4) 0.6202(4) 0.3737(3) 0.0435(9) Uani 1 1 d . . . . .
H2A_1 H 0.993802 0.591947 0.311381 0.065 Uiso 1 1 calc R U . . .
H2B_1 H 0.907794 0.554823 0.429333 0.065 Uiso 1 1 calc R U . . .
H2C_1 H 1.000895 0.668907 0.405440 0.065 Uiso 1 1 calc R U . . .
C3_1 C 0.7059(4) 0.6109(3) 0.2851(3) 0.0320(7) Uani 1 1 d . . . . .
H3A_1 H 0.765337 0.578505 0.226764 0.048 Uiso 1 1 calc R U . . .
H3B_1 H 0.620777 0.655058 0.254526 0.048 Uiso 1 1 calc R U . . .
H3C_1 H 0.671349 0.548511 0.342580 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.8520(5) 0.7876(4) 0.2435(3) 0.0461(10) Uani 1 1 d . . . . .
H4A_1 H 0.908796 0.754890 0.184220 0.069 Uiso 1 1 calc R U . . .
H4B_1 H 0.914182 0.838301 0.273097 0.069 Uiso 1 1 calc R U . . .
H4C_1 H 0.765754 0.831772 0.214750 0.069 Uiso 1 1 calc R U . . .
C1_2 C 0.5603(3) 0.8197(3) 0.4009(2) 0.0226(6) Uani 1 1 d . . . . .
N1_2 N 0.5453(3) 0.9347(2) 0.3684(2) 0.0277(6) Uani 1 1 d . . . . .
C2_2 C 0.6600(4) 1.0195(3) 0.3502(3) 0.0377(8) Uani 1 1 d . . . . .
H2A_2 H 0.652464 1.067903 0.278512 0.057 Uiso 1 1 calc R U . . .
H2B_2 H 0.757331 0.979892 0.352044 0.057 Uiso 1 1 calc R U . . .
H2C_2 H 0.647103 1.067678 0.407867 0.057 Uiso 1 1 calc R U . . .
N2_2 N 0.4222(3) 0.7810(2) 0.4021(2) 0.0262(6) Uani 1 1 d . . . . .
C3_2 C 0.4004(4) 0.9663(3) 0.3511(3) 0.0353(8) Uani 1 1 d . . . . .
H3_2 H 0.362153 1.042089 0.328415 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.3237(4) 0.8705(3) 0.3723(3) 0.0340(8) Uani 1 1 d . . . . .
H4_2 H 0.220711 0.865292 0.367576 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.3747(4) 0.6620(3) 0.4303(3) 0.0315(7) Uani 1 1 d . . . . .
H5A_2 H 0.283359 0.654653 0.396234 0.047 Uiso 1 1 calc R U . . .
H5B_2 H 0.357219 0.641726 0.510135 0.047 Uiso 1 1 calc R U . . .
H5C_2 H 0.451894 0.610055 0.403297 0.047 Uiso 1 1 calc R U . . .
N1_3 N 0.8086(3) 0.6968(2) 0.7421(2) 0.0219(5) Uani 1 1 d . . . . .
Si1_3 Si 0.97810(9) 0.74417(8) 0.77051(7) 0.0252(2) Uani 1 1 d . . . . .
C1_3 C 0.9585(4) 0.8977(4) 0.7900(4) 0.0479(10) Uani 1 1 d . . . . .
H1A_3 H 1.048227 0.919524 0.818383 0.072 Uiso 1 1 calc R U . . .
H1B_3 H 0.873447 0.907887 0.842398 0.072 Uiso 1 1 calc R U . . .
H1C_3 H 0.943599 0.946519 0.719557 0.072 Uiso 1 1 calc R U . . .
Si2_3 Si 0.68195(9) 0.62431(8) 0.84176(7) 0.0255(2) Uani 1 1 d . . . . .
C3_3 C 1.0485(4) 0.6544(5) 0.8952(3) 0.0524(12) Uani 1 1 d . . . . .
H3A_3 H 1.154586 0.664804 0.895490 0.079 Uiso 1 1 calc R U . . .
H3B_3 H 1.031227 0.573299 0.894556 0.079 Uiso 1 1 calc R U . . .
H3C_3 H 0.996571 0.678122 0.961101 0.079 Uiso 1 1 calc R U . . .
C4_3 C 0.7007(5) 0.6612(5) 0.9803(3) 0.0568(13) Uani 1 1 d . . . . .
H4A_3 H 0.614131 0.635750 1.029504 0.085 Uiso 1 1 calc R U . . .
H4B_3 H 0.707735 0.744578 0.974431 0.085 Uiso 1 1 calc R U . . .
H4C_3 H 0.789987 0.622585 1.009606 0.085 Uiso 1 1 calc R U . . .
C5_3 C 0.7090(5) 0.4657(4) 0.8480(4) 0.0495(10) Uani 1 1 d . . . . .
H5A_3 H 0.639653 0.426333 0.905361 0.074 Uiso 1 1 calc R U . . .
H5B_3 H 0.810405 0.442213 0.864741 0.074 Uiso 1 1 calc R U . . .
H5C_3 H 0.691137 0.445053 0.777031 0.074 Uiso 1 1 calc R U . . .
C6_3 C 0.4882(4) 0.6667(5) 0.8134(3) 0.0513(11) Uani 1 1 d . . . . .
H6A_3 H 0.420951 0.626622 0.871849 0.077 Uiso 1 1 calc R U . . .
H6B_3 H 0.468507 0.646050 0.742909 0.077 Uiso 1 1 calc R U . . .
H6C_3 H 0.472815 0.749972 0.810531 0.077 Uiso 1 1 calc R U . . .
C2_3 C 1.1238(4) 0.7268(3) 0.6580(3) 0.0337(8) Uani 1 1 d . . . . .
H2A_3 H 1.221228 0.733774 0.683551 0.051 Uiso 1 1 calc R U . . .
H2B_3 H 1.108839 0.786553 0.594608 0.051 Uiso 1 1 calc R U . . .
H2C_3 H 1.117925 0.650875 0.636804 0.051 Uiso 1 1 calc R U . . .
C1_4 C 0.2666(12) 0.8610(10) 0.0800(9) 0.100(3) Uani 0.5 1 d G U P A -1
H1A_4 H 0.330419 0.794027 0.104775 0.150 Uiso 0.5 1 calc R U P A -1
H1B_4 H 0.180230 0.835721 0.049865 0.150 Uiso 0.5 1 calc R U P A -1
H1C_4 H 0.234054 0.900361 0.142104 0.150 Uiso 0.5 1 calc R U P A -1
C2_4 C 0.3525(11) 0.9436(9) -0.0089(7) 0.101(2) Uani 0.5 1 d G U P A -1
H2A_4 H 0.286405 1.009893 -0.034877 0.121 Uiso 0.5 1 calc R U P A -1
H2B_4 H 0.382973 0.903665 -0.071984 0.121 Uiso 0.5 1 calc R U P A -1
C3_4 C 0.4900(11) 0.9881(8) 0.0308(6) 0.101(2) Uani 0.5 1 d G U P A -1
H3A_4 H 0.459281 1.027886 0.093933 0.121 Uiso 0.5 1 calc R U P A -1
H3B_4 H 0.555805 0.921706 0.056841 0.121 Uiso 0.5 1 calc R U P A -1
C4_4 C 0.5771(13) 1.0710(9) -0.0574(8) 0.101(2) Uani 0.5 1 d G U P A -1
H4A_4 H 0.608037 1.031327 -0.120621 0.121 Uiso 0.5 1 calc R U P A -1
H4B_4 H 0.511471 1.137554 -0.083512 0.121 Uiso 0.5 1 calc R U P A -1
C5_4 C 0.7140(12) 1.1148(10) -0.0167(11) 0.102(3) Uani 0.5 1 d G U P A -1
H5A_4 H 0.684196 1.175288 0.027096 0.153 Uiso 0.5 1 calc R U P A -1
H5B_4 H 0.781041 1.145987 -0.079770 0.153 Uiso 0.5 1 calc R U P A -1
H5C_4 H 0.764509 1.051175 0.028485 0.153 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1_3 1.440(4) . ?
B1 S2 1.843(4) . ?
B1 S1 1.855(3) . ?
S1 B2 1.998(4) . ?
B2 C1_1 1.632(5) . ?
B2 C1_2 1.633(4) . ?
B2 S2 1.990(4) . ?
C1_1 C4_1 1.525(5) . ?
C1_1 C2_1 1.537(5) . ?
C1_1 C3_1 1.542(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N1_2 1.353(4) . ?
C1_2 N2_2 1.358(4) . ?
N1_2 C3_2 1.377(4) . ?
N1_2 C2_2 1.461(4) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
N2_2 C4_2 1.374(4) . ?
N2_2 C5_2 1.468(4) . ?
C3_2 C4_2 1.337(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
N1_3 Si1_3 1.753(3) . ?
N1_3 Si2_3 1.756(3) . ?
Si1_3 C2_3 1.865(3) . ?
Si1_3 C1_3 1.865(4) . ?
Si1_3 C3_3 1.868(4) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
Si2_3 C6_3 1.856(4) . ?
Si2_3 C4_3 1.865(4) . ?
Si2_3 C5_3 1.865(4) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C1_4 C2_4 1.5311 . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.5331 . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.5331 . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.5311 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?

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_3 B1 S2 127.8(2) . . ?
N1_3 B1 S1 128.1(2) . . ?
S2 B1 S1 104.08(17) . . ?
B1 S1 B2 80.72(15) . . ?
C1_1 B2 C1_2 114.4(3) . . ?
C1_1 B2 S2 114.1(2) . . ?
C1_2 B2 S2 108.6(2) . . ?
C1_1 B2 S1 113.5(2) . . ?
C1_2 B2 S1 110.5(2) . . ?
S2 B2 S1 93.97(15) . . ?
B1 S2 B2 81.23(15) . . ?
C4_1 C1_1 C2_1 108.0(3) . . ?
C4_1 C1_1 C3_1 108.4(3) . . ?
C2_1 C1_1 C3_1 107.7(3) . . ?
C4_1 C1_1 B2 110.4(3) . . ?
C2_1 C1_1 B2 110.9(3) . . ?
C3_1 C1_1 B2 111.4(3) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N1_2 C1_2 N2_2 104.6(3) . . ?
N1_2 C1_2 B2 128.5(3) . . ?
N2_2 C1_2 B2 126.9(3) . . ?
C1_2 N1_2 C3_2 110.5(3) . . ?
C1_2 N1_2 C2_2 128.2(3) . . ?
C3_2 N1_2 C2_2 121.3(3) . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 N2_2 C4_2 110.8(3) . . ?
C1_2 N2_2 C5_2 127.9(3) . . ?
C4_2 N2_2 C5_2 121.4(3) . . ?
C4_2 C3_2 N1_2 107.3(3) . . ?
C4_2 C3_2 H3_2 126.4 . . ?
N1_2 C3_2 H3_2 126.4 . . ?
C3_2 C4_2 N2_2 106.9(3) . . ?
C3_2 C4_2 H4_2 126.6 . . ?
N2_2 C4_2 H4_2 126.6 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
B1 N1_3 Si1_3 118.2(2) . . ?
B1 N1_3 Si2_3 117.7(2) . . ?
Si1_3 N1_3 Si2_3 124.05(15) . . ?
N1_3 Si1_3 C2_3 110.92(14) . . ?
N1_3 Si1_3 C1_3 110.09(16) . . ?
C2_3 Si1_3 C1_3 110.06(18) . . ?
N1_3 Si1_3 C3_3 111.36(16) . . ?
C2_3 Si1_3 C3_3 104.55(18) . . ?
C1_3 Si1_3 C3_3 109.7(2) . . ?
Si1_3 C1_3 H1A_3 109.5 . . ?
Si1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
Si1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
N1_3 Si2_3 C6_3 111.79(16) . . ?
N1_3 Si2_3 C4_3 111.62(17) . . ?
C6_3 Si2_3 C4_3 104.8(2) . . ?
N1_3 Si2_3 C5_3 110.39(16) . . ?
C6_3 Si2_3 C5_3 108.9(2) . . ?
C4_3 Si2_3 C5_3 109.1(2) . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si2_3 C4_3 H4A_3 109.5 . . ?
Si2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
Si2_3 C5_3 H5A_3 109.5 . . ?
Si2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
Si2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
Si2_3 C6_3 H6A_3 109.5 . . ?
Si2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
Si2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 C2_4 C3_4 113.3 . . ?
C1_4 C2_4 H2A_4 108.9 . . ?
C3_4 C2_4 H2A_4 108.9 . . ?
C1_4 C2_4 H2B_4 108.9 . . ?
C3_4 C2_4 H2B_4 108.9 . . ?
H2A_4 C2_4 H2B_4 107.7 . . ?
C4_4 C3_4 C2_4 113.8 . . ?
C4_4 C3_4 H3A_4 108.8 . . ?
C2_4 C3_4 H3A_4 108.8 . . ?
C4_4 C3_4 H3B_4 108.8 . . ?
C2_4 C3_4 H3B_4 108.8 . . ?
H3A_4 C3_4 H3B_4 107.7 . . ?
C5_4 C4_4 C3_4 113.3 . . ?
C5_4 C4_4 H4A_4 108.9 . . ?
C3_4 C4_4 H4A_4 108.9 . . ?
C5_4 C4_4 H4B_4 108.9 . . ?
C3_4 C4_4 H4B_4 108.9 . . ?
H4A_4 C4_4 H4B_4 107.7 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?

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
N1_3 B1 S1 B2 -178.9(3) . . . . ?
S2 B1 S1 B2 -0.40(15) . . . . ?
N1_3 B1 S2 B2 178.9(3) . . . . ?
S1 B1 S2 B2 0.40(16) . . . . ?
C1_2 B2 C1_1 C4_1 60.4(4) . . . . ?
S2 B2 C1_1 C4_1 -173.7(3) . . . . ?
S1 B2 C1_1 C4_1 -67.6(3) . . . . ?
C1_2 B2 C1_1 C2_1 -180.0(3) . . . . ?
S2 B2 C1_1 C2_1 -54.1(4) . . . . ?
S1 B2 C1_1 C2_1 52.0(3) . . . . ?
C1_2 B2 C1_1 C3_1 -60.1(4) . . . . ?
S2 B2 C1_1 C3_1 65.8(3) . . . . ?
S1 B2 C1_1 C3_1 171.8(2) . . . . ?
C1_1 B2 C1_2 N1_2 -92.7(4) . . . . ?
S2 B2 C1_2 N1_2 138.6(3) . . . . ?
S1 B2 C1_2 N1_2 36.8(4) . . . . ?
C1_1 B2 C1_2 N2_2 89.3(4) . . . . ?
S2 B2 C1_2 N2_2 -39.4(4) . . . . ?
S1 B2 C1_2 N2_2 -141.2(3) . . . . ?
N2_2 C1_2 N1_2 C3_2 0.7(3) . . . . ?
B2 C1_2 N1_2 C3_2 -177.6(3) . . . . ?
N2_2 C1_2 N1_2 C2_2 -178.3(3) . . . . ?
B2 C1_2 N1_2 C2_2 3.4(5) . . . . ?
N1_2 C1_2 N2_2 C4_2 -0.8(3) . . . . ?
B2 C1_2 N2_2 C4_2 177.6(3) . . . . ?
N1_2 C1_2 N2_2 C5_2 179.3(3) . . . . ?
B2 C1_2 N2_2 C5_2 -2.3(5) . . . . ?
C1_2 N1_2 C3_2 C4_2 -0.4(4) . . . . ?
C2_2 N1_2 C3_2 C4_2 178.7(3) . . . . ?
N1_2 C3_2 C4_2 N2_2 -0.1(4) . . . . ?
C1_2 N2_2 C4_2 C3_2 0.6(4) . . . . ?
C5_2 N2_2 C4_2 C3_2 -179.5(3) . . . . ?
S2 B1 N1_3 Si1_3 151.8(2) . . . . ?
S1 B1 N1_3 Si1_3 -30.1(4) . . . . ?
S2 B1 N1_3 Si2_3 -25.4(4) . . . . ?
S1 B1 N1_3 Si2_3 152.7(2) . . . . ?
B1 N1_3 Si1_3 C2_3 -34.1(3) . . . . ?
Si2_3 N1_3 Si1_3 C2_3 142.84(19) . . . . ?
B1 N1_3 Si1_3 C1_3 87.9(3) . . . . ?
Si2_3 N1_3 Si1_3 C1_3 -95.1(2) . . . . ?
B1 N1_3 Si1_3 C3_3 -150.1(3) . . . . ?
Si2_3 N1_3 Si1_3 C3_3 26.8(3) . . . . ?
B1 N1_3 Si2_3 C6_3 -39.7(3) . . . . ?
Si1_3 N1_3 Si2_3 C6_3 143.4(2) . . . . ?
B1 N1_3 Si2_3 C4_3 -156.7(3) . . . . ?
Si1_3 N1_3 Si2_3 C4_3 26.3(3) . . . . ?
B1 N1_3 Si2_3 C5_3 81.8(3) . . . . ?
Si1_3 N1_3 Si2_3 C5_3 -95.2(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 180.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 180.0 . . . . ?

_refine_diff_density_max         2.752
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_AlHo135_a
_database_code_depnum_ccdc_archive 'CCDC 1886452'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 B2 N2 Te2'
_chemical_formula_sum            'C33 H42 B2 N2 Te2'
_chemical_formula_weight         743.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8783(8)
_cell_length_b                   13.1076(11)
_cell_length_c                   14.7911(13)
_cell_angle_alpha                73.716(2)
_cell_angle_beta                 75.160(3)
_cell_angle_gamma                83.313(2)
_cell_volume                     1595.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.57


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.853
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 0.00 0.1360
-1.00 2.00 -1.00 0.1300
-1.00 1.00 2.00 0.1550
1.00 -1.00 -2.00 0.1400
1.00 -1.00 -1.00 0.1370
1.00 -1.00 0.00 0.1370
1.00 -1.00 2.00 0.1230
0.00 0.00 -1.00 0.0940
0.00 0.00 1.00 0.0610
-1.00 0.00 -2.00 0.1710
-2.00 0.00 -1.00 0.2060
-2.00 -1.00 -1.00 0.2030
-1.00 -1.00 -2.00 0.1630
-1.00 -2.00 -2.00 0.1590
1.00 2.00 2.00 0.1480
0.00 -3.00 1.00 0.0540
0.00 3.00 -1.00 0.0300

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            26498
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6279
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+0.9964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6279
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Te1 Te 0.14771(2) 0.61559(2) 0.35500(2) 0.01382(5) Uani 1 1 d . . . . .
B1 B 0.2584(3) 0.75592(19) 0.25759(17) 0.0120(5) Uani 1 1 d . . . . .
Te2 Te 0.48016(2) 0.69338(2) 0.19238(2) 0.01370(5) Uani 1 1 d . . . . .
B2 B 0.3751(3) 0.53013(18) 0.28096(18) 0.0131(5) Uani 1 1 d . . . . .
C1_1 C 0.3404(3) 0.46071(17) 0.21274(17) 0.0175(5) Uani 1 1 d . . . . .
C2_1 C 0.2407(3) 0.52234(18) 0.14245(18) 0.0219(5) Uani 1 1 d . . . . .
H2A_1 H 0.292862 0.586760 0.100757 0.033 Uiso 1 1 calc R U . . .
H2B_1 H 0.138423 0.542181 0.179299 0.033 Uiso 1 1 calc R U . . .
H2C_1 H 0.227145 0.477483 0.102364 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.2558(3) 0.35929(18) 0.27477(19) 0.0273(6) Uani 1 1 d . . . . .
H3A_1 H 0.235917 0.319443 0.232322 0.041 Uiso 1 1 calc R U . . .
H3B_1 H 0.156520 0.378879 0.314917 0.041 Uiso 1 1 calc R U . . .
H3C_1 H 0.321164 0.314952 0.316579 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.4948(3) 0.4258(2) 0.15134(18) 0.0248(5) Uani 1 1 d . . . . .
H4A_1 H 0.473247 0.382162 0.112457 0.037 Uiso 1 1 calc R U . . .
H4B_1 H 0.560571 0.384058 0.194105 0.037 Uiso 1 1 calc R U . . .
H4C_1 H 0.549120 0.488784 0.108334 0.037 Uiso 1 1 calc R U . . .
C1_2 C 0.4785(2) 0.46680(16) 0.35734(16) 0.0138(4) Uani 1 1 d . . . . .
N1_2 N 0.6365(2) 0.46302(14) 0.34417(13) 0.0154(4) Uani 1 1 d . . . . .
C2_2 C 0.6802(3) 0.40451(17) 0.42725(17) 0.0198(5) Uani 1 1 d . . . . .
H2_2 H 0.783604 0.390946 0.436067 0.024 Uiso 1 1 calc R U . . .
N2_2 N 0.4278(2) 0.40685(14) 0.44949(13) 0.0156(4) Uani 1 1 d . . . . .
C3_2 C 0.5505(3) 0.37047(17) 0.49295(17) 0.0202(5) Uani 1 1 d . . . . .
H3_2 H 0.543950 0.328886 0.557644 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.7543(3) 0.51069(19) 0.25771(17) 0.0211(5) Uani 1 1 d . . . . .
H4A_2 H 0.715809 0.517057 0.199815 0.032 Uiso 1 1 calc R U . . .
H4B_2 H 0.850573 0.465529 0.255152 0.032 Uiso 1 1 calc R U . . .
H4C_2 H 0.775498 0.581452 0.260217 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.2679(3) 0.37921(18) 0.50101(17) 0.0221(5) Uani 1 1 d . . . . .
H5A_2 H 0.209523 0.373359 0.454842 0.033 Uiso 1 1 calc R U . . .
H5B_2 H 0.217531 0.434722 0.532899 0.033 Uiso 1 1 calc R U . . .
H5C_2 H 0.269384 0.311025 0.549817 0.033 Uiso 1 1 calc R U . . .
C1_3 C 0.2096(2) 0.87765(16) 0.23130(15) 0.0122(4) Uani 1 1 d . . . . .
C2_3 C 0.1693(2) 0.92404(16) 0.14153(15) 0.0134(4) Uani 1 1 d . . . . .
C3_3 C 0.1477(3) 1.03380(17) 0.10915(16) 0.0188(5) Uani 1 1 d . . . . .
H3_3 H 0.120142 1.064113 0.048886 0.023 Uiso 1 1 calc R U . . .
C4_3 C 0.1661(3) 1.09924(17) 0.16426(17) 0.0207(5) Uani 1 1 d . . . . .
H4_3 H 0.155928 1.174358 0.140559 0.025 Uiso 1 1 calc R U . . .
C5_3 C 0.1991(3) 1.05485(17) 0.25357(16) 0.0176(5) Uani 1 1 d . . . . .
H5_3 H 0.208763 1.099857 0.291958 0.021 Uiso 1 1 calc R U . . .
C6_3 C 0.2186(2) 0.94465(16) 0.28860(16) 0.0139(4) Uani 1 1 d . . . . .
C7_3 C 0.1397(2) 0.85538(16) 0.08325(15) 0.0132(4) Uani 1 1 d . . . . .
C8_3 C -0.0019(2) 0.80403(16) 0.11347(15) 0.0149(4) Uani 1 1 d . . . . .
C9_3 C -0.0296(3) 0.73798(16) 0.06111(16) 0.0155(4) Uani 1 1 d . . . . .
H9_3 H -0.125302 0.703198 0.081635 0.019 Uiso 1 1 calc R U . . .
C10_3 C 0.0786(3) 0.72147(16) -0.02025(16) 0.0154(4) Uani 1 1 d . . . . .
C11_3 C 0.2150(3) 0.77608(17) -0.05096(16) 0.0166(4) Uani 1 1 d . . . . .
H11_3 H 0.288724 0.767078 -0.107692 0.020 Uiso 1 1 calc R U . . .
C12_3 C 0.2474(2) 0.84338(17) -0.00155(15) 0.0149(4) Uani 1 1 d . . . . .
C13_3 C 0.2426(2) 0.90460(16) 0.38970(15) 0.0139(4) Uani 1 1 d . . . . .
C14_3 C 0.3877(3) 0.90825(16) 0.40864(16) 0.0172(5) Uani 1 1 d . . . . .
C15_3 C 0.4011(3) 0.88167(17) 0.50469(17) 0.0208(5) Uani 1 1 d . . . . .
H15_3 H 0.499635 0.885033 0.517500 0.025 Uiso 1 1 calc R U . . .
C16_3 C 0.2751(3) 0.85072(17) 0.58129(17) 0.0232(5) Uani 1 1 d . . . . .
C17_3 C 0.1322(3) 0.84575(17) 0.56127(16) 0.0206(5) Uani 1 1 d . . . . .
H17_3 H 0.045182 0.822985 0.613550 0.025 Uiso 1 1 calc R U . . .
C18_3 C 0.1126(3) 0.87309(16) 0.46698(16) 0.0172(5) Uani 1 1 d . . . . .
C19_3 C -0.1250(3) 0.82325(19) 0.19908(16) 0.0197(5) Uani 1 1 d . . . . .
H19A_3 H -0.141489 0.899925 0.192792 0.030 Uiso 1 1 calc R U . . .
H19B_3 H -0.090898 0.788514 0.258859 0.030 Uiso 1 1 calc R U . . .
H19C_3 H -0.222855 0.793826 0.201294 0.030 Uiso 1 1 calc R U . . .
C20_3 C 0.0486(3) 0.64520(18) -0.07243(18) 0.0233(5) Uani 1 1 d . . . . .
H20A_3 H 0.066132 0.680028 -0.141919 0.035 Uiso 1 1 calc R U . . .
H20B_3 H -0.059505 0.623700 -0.047285 0.035 Uiso 1 1 calc R U . . .
H20C_3 H 0.119668 0.582212 -0.062070 0.035 Uiso 1 1 calc R U . . .
C21_3 C 0.3968(3) 0.90234(19) -0.03847(17) 0.0223(5) Uani 1 1 d . . . . .
H21A_3 H 0.467031 0.873324 -0.089129 0.033 Uiso 1 1 calc R U . . .
H21B_3 H 0.447222 0.893860 0.015060 0.033 Uiso 1 1 calc R U . . .
H21C_3 H 0.372922 0.978059 -0.065256 0.033 Uiso 1 1 calc R U . . .
C22_3 C 0.5293(3) 0.9387(2) 0.32684(18) 0.0255(5) Uani 1 1 d . . . . .
H22A_3 H 0.547136 0.889153 0.285955 0.038 Uiso 1 1 calc R U . . .
H22B_3 H 0.620624 0.935666 0.353435 0.038 Uiso 1 1 calc R U . . .
H22C_3 H 0.512277 1.011171 0.287946 0.038 Uiso 1 1 calc R U . . .
C23_3 C 0.2903(4) 0.8200(2) 0.68487(18) 0.0335(6) Uani 1 1 d . . . . .
H23A_3 H 0.398368 0.826868 0.686186 0.050 Uiso 1 1 calc R U . . .
H23B_3 H 0.261324 0.746129 0.715428 0.050 Uiso 1 1 calc R U . . .
H23C_3 H 0.220942 0.866966 0.720309 0.050 Uiso 1 1 calc R U . . .
C24_3 C -0.0467(3) 0.87098(19) 0.44897(18) 0.0223(5) Uani 1 1 d . . . . .
H24A_3 H -0.077764 0.942181 0.413679 0.033 Uiso 1 1 calc R U . . .
H24B_3 H -0.122503 0.848865 0.511075 0.033 Uiso 1 1 calc R U . . .
H24C_3 H -0.043180 0.820508 0.410464 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 B1 2.153(2) . ?
Te1 B2 2.358(2) . ?
B1 C1_3 1.569(3) . ?
B1 Te2 2.138(2) . ?
Te2 B2 2.331(2) . ?
B2 C1_2 1.624(3) . ?
B2 C1_1 1.637(3) . ?
C1_1 C2_1 1.533(3) . ?
C1_1 C4_1 1.537(3) . ?
C1_1 C3_1 1.539(3) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N2_2 1.358(3) . ?
C1_2 N1_2 1.363(3) . ?
N1_2 C2_2 1.376(3) . ?
N1_2 C4_2 1.462(3) . ?
C2_2 C3_2 1.331(3) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.376(3) . ?
N2_2 C5_2 1.463(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C1_3 C6_3 1.402(3) . ?
C1_3 C2_3 1.415(3) . ?
C2_3 C3_3 1.390(3) . ?
C2_3 C7_3 1.492(3) . ?
C3_3 C4_3 1.385(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.377(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.397(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C13_3 1.501(3) . ?
C7_3 C12_3 1.405(3) . ?
C7_3 C8_3 1.405(3) . ?
C8_3 C9_3 1.390(3) . ?
C8_3 C19_3 1.506(3) . ?
C9_3 C10_3 1.387(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.387(3) . ?
C10_3 C20_3 1.505(3) . ?
C11_3 C12_3 1.387(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C21_3 1.512(3) . ?
C13_3 C14_3 1.396(3) . ?
C13_3 C18_3 1.407(3) . ?
C14_3 C15_3 1.397(3) . ?
C14_3 C22_3 1.507(3) . ?
C15_3 C16_3 1.377(4) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.387(3) . ?
C16_3 C23_3 1.508(3) . ?
C17_3 C18_3 1.391(3) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C24_3 1.509(3) . ?
C19_3 H19A_3 0.9800 . ?
C19_3 H19B_3 0.9800 . ?
C19_3 H19C_3 0.9800 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C22_3 H22A_3 0.9800 . ?
C22_3 H22B_3 0.9800 . ?
C22_3 H22C_3 0.9800 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
C24_3 H24A_3 0.9800 . ?
C24_3 H24B_3 0.9800 . ?
C24_3 H24C_3 0.9800 . ?

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
B1 Te1 B2 82.38(8) . . ?
C1_3 B1 Te2 122.65(15) . . ?
C1_3 B1 Te1 134.68(16) . . ?
Te2 B1 Te1 102.66(10) . . ?
B1 Te2 B2 83.33(9) . . ?
C1_2 B2 C1_1 114.79(17) . . ?
C1_2 B2 Te2 110.35(14) . . ?
C1_1 B2 Te2 113.10(15) . . ?
C1_2 B2 Te1 112.38(14) . . ?
C1_1 B2 Te1 112.71(14) . . ?
Te2 B2 Te1 91.23(8) . . ?
C2_1 C1_1 C4_1 107.14(19) . . ?
C2_1 C1_1 C3_1 107.51(19) . . ?
C4_1 C1_1 C3_1 107.42(19) . . ?
C2_1 C1_1 B2 113.44(17) . . ?
C4_1 C1_1 B2 109.99(18) . . ?
C3_1 C1_1 B2 111.08(19) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N2_2 C1_2 N1_2 103.98(18) . . ?
N2_2 C1_2 B2 128.16(19) . . ?
N1_2 C1_2 B2 127.85(19) . . ?
C1_2 N1_2 C2_2 110.64(19) . . ?
C1_2 N1_2 C4_2 128.96(18) . . ?
C2_2 N1_2 C4_2 120.40(19) . . ?
C3_2 C2_2 N1_2 107.3(2) . . ?
C3_2 C2_2 H2_2 126.3 . . ?
N1_2 C2_2 H2_2 126.3 . . ?
C1_2 N2_2 C3_2 110.96(19) . . ?
C1_2 N2_2 C5_2 127.93(18) . . ?
C3_2 N2_2 C5_2 121.11(19) . . ?
C2_2 C3_2 N2_2 107.1(2) . . ?
C2_2 C3_2 H3_2 126.5 . . ?
N2_2 C3_2 H3_2 126.5 . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C6_3 C1_3 C2_3 118.24(19) . . ?
C6_3 C1_3 B1 122.73(18) . . ?
C2_3 C1_3 B1 118.74(18) . . ?
C3_3 C2_3 C1_3 120.49(19) . . ?
C3_3 C2_3 C7_3 119.06(19) . . ?
C1_3 C2_3 C7_3 120.35(18) . . ?
C4_3 C3_3 C2_3 120.4(2) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C5_3 C4_3 C3_3 119.7(2) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 121.0(2) . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 C1_3 120.0(2) . . ?
C5_3 C6_3 C13_3 116.51(18) . . ?
C1_3 C6_3 C13_3 123.47(18) . . ?
C12_3 C7_3 C8_3 119.70(19) . . ?
C12_3 C7_3 C2_3 121.80(19) . . ?
C8_3 C7_3 C2_3 118.48(19) . . ?
C9_3 C8_3 C7_3 119.1(2) . . ?
C9_3 C8_3 C19_3 120.2(2) . . ?
C7_3 C8_3 C19_3 120.67(19) . . ?
C10_3 C9_3 C8_3 121.8(2) . . ?
C10_3 C9_3 H9_3 119.1 . . ?
C8_3 C9_3 H9_3 119.1 . . ?
C9_3 C10_3 C11_3 118.1(2) . . ?
C9_3 C10_3 C20_3 120.5(2) . . ?
C11_3 C10_3 C20_3 121.4(2) . . ?
C12_3 C11_3 C10_3 122.1(2) . . ?
C12_3 C11_3 H11_3 118.9 . . ?
C10_3 C11_3 H11_3 118.9 . . ?
C11_3 C12_3 C7_3 119.0(2) . . ?
C11_3 C12_3 C21_3 120.3(2) . . ?
C7_3 C12_3 C21_3 120.7(2) . . ?
C14_3 C13_3 C18_3 119.9(2) . . ?
C14_3 C13_3 C6_3 121.0(2) . . ?
C18_3 C13_3 C6_3 118.85(19) . . ?
C13_3 C14_3 C15_3 119.2(2) . . ?
C13_3 C14_3 C22_3 120.7(2) . . ?
C15_3 C14_3 C22_3 120.1(2) . . ?
C16_3 C15_3 C14_3 121.8(2) . . ?
C16_3 C15_3 H15_3 119.1 . . ?
C14_3 C15_3 H15_3 119.1 . . ?
C15_3 C16_3 C17_3 118.4(2) . . ?
C15_3 C16_3 C23_3 121.8(2) . . ?
C17_3 C16_3 C23_3 119.9(2) . . ?
C16_3 C17_3 C18_3 122.0(2) . . ?
C16_3 C17_3 H17_3 119.0 . . ?
C18_3 C17_3 H17_3 119.0 . . ?
C17_3 C18_3 C13_3 118.8(2) . . ?
C17_3 C18_3 C24_3 120.1(2) . . ?
C13_3 C18_3 C24_3 121.1(2) . . ?
C8_3 C19_3 H19A_3 109.5 . . ?
C8_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
C8_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
C10_3 C20_3 H20A_3 109.5 . . ?
C10_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
C10_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C12_3 C21_3 H21A_3 109.5 . . ?
C12_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
C12_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C14_3 C22_3 H22A_3 109.5 . . ?
C14_3 C22_3 H22B_3 109.5 . . ?
H22A_3 C22_3 H22B_3 109.5 . . ?
C14_3 C22_3 H22C_3 109.5 . . ?
H22A_3 C22_3 H22C_3 109.5 . . ?
H22B_3 C22_3 H22C_3 109.5 . . ?
C16_3 C23_3 H23A_3 109.5 . . ?
C16_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C16_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C18_3 C24_3 H24A_3 109.5 . . ?
C18_3 C24_3 H24B_3 109.5 . . ?
H24A_3 C24_3 H24B_3 109.5 . . ?
C18_3 C24_3 H24C_3 109.5 . . ?
H24A_3 C24_3 H24C_3 109.5 . . ?
H24B_3 C24_3 H24C_3 109.5 . . ?

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
C1_2 B2 C1_1 C2_1 179.24(19) . . . . ?
Te2 B2 C1_1 C2_1 -52.9(2) . . . . ?
Te1 B2 C1_1 C2_1 48.8(2) . . . . ?
C1_2 B2 C1_1 C4_1 -60.8(2) . . . . ?
Te2 B2 C1_1 C4_1 67.1(2) . . . . ?
Te1 B2 C1_1 C4_1 168.81(15) . . . . ?
C1_2 B2 C1_1 C3_1 58.0(2) . . . . ?
Te2 B2 C1_1 C3_1 -174.15(15) . . . . ?
Te1 B2 C1_1 C3_1 -72.4(2) . . . . ?
C1_1 B2 C1_2 N2_2 -89.5(3) . . . . ?
Te2 B2 C1_2 N2_2 141.27(18) . . . . ?
Te1 B2 C1_2 N2_2 41.0(3) . . . . ?
C1_1 B2 C1_2 N1_2 91.7(3) . . . . ?
Te2 B2 C1_2 N1_2 -37.6(3) . . . . ?
Te1 B2 C1_2 N1_2 -137.78(18) . . . . ?
N2_2 C1_2 N1_2 C2_2 -1.6(2) . . . . ?
B2 C1_2 N1_2 C2_2 177.48(19) . . . . ?
N2_2 C1_2 N1_2 C4_2 178.2(2) . . . . ?
B2 C1_2 N1_2 C4_2 -2.7(3) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.4(2) . . . . ?
C4_2 N1_2 C2_2 C3_2 -179.40(19) . . . . ?
N1_2 C1_2 N2_2 C3_2 2.1(2) . . . . ?
B2 C1_2 N2_2 C3_2 -176.90(19) . . . . ?
N1_2 C1_2 N2_2 C5_2 -177.0(2) . . . . ?
B2 C1_2 N2_2 C5_2 4.0(3) . . . . ?
N1_2 C2_2 C3_2 N2_2 0.9(2) . . . . ?
C1_2 N2_2 C3_2 C2_2 -2.0(2) . . . . ?
C5_2 N2_2 C3_2 C2_2 177.25(19) . . . . ?
Te2 B1 C1_3 C6_3 -99.1(2) . . . . ?
Te1 B1 C1_3 C6_3 80.7(3) . . . . ?
Te2 B1 C1_3 C2_3 74.5(2) . . . . ?
Te1 B1 C1_3 C2_3 -105.6(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.4(3) . . . . ?
B1 C1_3 C2_3 C3_3 -170.5(2) . . . . ?
C6_3 C1_3 C2_3 C7_3 -172.75(19) . . . . ?
B1 C1_3 C2_3 C7_3 13.3(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 176.5(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.9(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.7(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 2.1(3) . . . . ?
C4_3 C5_3 C6_3 C13_3 -175.7(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -4.6(3) . . . . ?
B1 C1_3 C6_3 C5_3 169.1(2) . . . . ?
C2_3 C1_3 C6_3 C13_3 173.01(19) . . . . ?
B1 C1_3 C6_3 C13_3 -13.3(3) . . . . ?
C3_3 C2_3 C7_3 C12_3 77.5(3) . . . . ?
C1_3 C2_3 C7_3 C12_3 -106.3(2) . . . . ?
C3_3 C2_3 C7_3 C8_3 -100.8(2) . . . . ?
C1_3 C2_3 C7_3 C8_3 75.4(3) . . . . ?
C12_3 C7_3 C8_3 C9_3 3.0(3) . . . . ?
C2_3 C7_3 C8_3 C9_3 -178.61(19) . . . . ?
C12_3 C7_3 C8_3 C19_3 -174.62(19) . . . . ?
C2_3 C7_3 C8_3 C19_3 3.7(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.1(3) . . . . ?
C19_3 C8_3 C9_3 C10_3 177.6(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 -2.3(3) . . . . ?
C8_3 C9_3 C10_3 C20_3 176.90(19) . . . . ?
C9_3 C10_3 C11_3 C12_3 1.8(3) . . . . ?
C20_3 C10_3 C11_3 C12_3 -177.4(2) . . . . ?
C10_3 C11_3 C12_3 C7_3 1.1(3) . . . . ?
C10_3 C11_3 C12_3 C21_3 -179.2(2) . . . . ?
C8_3 C7_3 C12_3 C11_3 -3.5(3) . . . . ?
C2_3 C7_3 C12_3 C11_3 178.20(19) . . . . ?
C8_3 C7_3 C12_3 C21_3 176.78(19) . . . . ?
C2_3 C7_3 C12_3 C21_3 -1.5(3) . . . . ?
C5_3 C6_3 C13_3 C14_3 -78.9(3) . . . . ?
C1_3 C6_3 C13_3 C14_3 103.4(3) . . . . ?
C5_3 C6_3 C13_3 C18_3 94.7(2) . . . . ?
C1_3 C6_3 C13_3 C18_3 -83.0(3) . . . . ?
C18_3 C13_3 C14_3 C15_3 -0.8(3) . . . . ?
C6_3 C13_3 C14_3 C15_3 172.73(19) . . . . ?
C18_3 C13_3 C14_3 C22_3 178.2(2) . . . . ?
C6_3 C13_3 C14_3 C22_3 -8.2(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.8(3) . . . . ?
C22_3 C14_3 C15_3 C16_3 -178.3(2) . . . . ?
C14_3 C15_3 C16_3 C17_3 0.3(3) . . . . ?
C14_3 C15_3 C16_3 C23_3 178.8(2) . . . . ?
C15_3 C16_3 C17_3 C18_3 -1.4(3) . . . . ?
C23_3 C16_3 C17_3 C18_3 -179.9(2) . . . . ?
C16_3 C17_3 C18_3 C13_3 1.3(3) . . . . ?
C16_3 C17_3 C18_3 C24_3 -177.3(2) . . . . ?
C14_3 C13_3 C18_3 C17_3 -0.2(3) . . . . ?
C6_3 C13_3 C18_3 C17_3 -173.88(18) . . . . ?
C14_3 C13_3 C18_3 C24_3 178.45(19) . . . . ?
C6_3 C13_3 C18_3 C24_3 4.8(3) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_alho158_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1886453'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 B2 N4 Se2'
_chemical_formula_sum            'C30 H48 B2 N4 Se2'
_chemical_formula_weight         644.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2253(4)
_cell_length_b                   13.3449(5)
_cell_length_c                   14.4581(6)
_cell_angle_alpha                107.0150(10)
_cell_angle_beta                 93.8670(10)
_cell_angle_gamma                90.0350(10)
_cell_volume                     1697.77(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.48


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.242
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3446
_exptl_absorpt_correction_T_max  0.4915
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.2430
-2.00 2.00 1.00 0.0720
1.00 -2.00 0.00 0.1950
-1.00 2.00 -1.00 0.1660
1.00 2.00 -1.00 0.1600
2.00 1.00 -2.00 0.2630
-1.00 -1.00 2.00 0.0620
1.00 1.00 -2.00 0.2380
0.00 1.00 -2.00 0.1830
0.00 -1.00 2.00 0.1130
-1.00 -1.00 -2.00 0.1310
1.00 1.00 2.00 0.1500
0.00 -2.00 -1.00 0.1210
0.00 2.00 1.00 0.1090

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            33910
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6448
_reflns_number_gt                6080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.9740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6448
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.55537(2) 0.54601(2) 0.85048(2) 0.01386(4) Uani 1 1 d . . . . .
B1 B 0.70220(17) 0.64814(12) 0.81450(11) 0.0131(3) Uani 1 1 d . . . . .
Se2 Se 0.69994(2) 0.55770(2) 0.66749(2) 0.01373(4) Uani 1 1 d . . . . .
B2 B 0.63282(17) 0.44356(12) 0.72800(11) 0.0128(3) Uani 1 1 d . . . . .
C1_1 C 0.64608(15) 0.76690(11) 0.82610(10) 0.0160(3) Uani 1 1 d . . . . .
C2_1 C 0.49330(16) 0.76743(12) 0.77683(11) 0.0213(3) Uani 1 1 d . . . . .
H2A_1 H 0.465137 0.839889 0.783635 0.032 Uiso 1 1 calc R U . . .
H2B_1 H 0.423766 0.734111 0.807572 0.032 Uiso 1 1 calc R U . . .
H2C_1 H 0.493575 0.728610 0.707878 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.64007(18) 0.83049(12) 0.93309(11) 0.0221(3) Uani 1 1 d . . . . .
H3A_1 H 0.608109 0.901602 0.937271 0.033 Uiso 1 1 calc R U . . .
H3B_1 H 0.736867 0.833889 0.966382 0.033 Uiso 1 1 calc R U . . .
H3C_1 H 0.571396 0.796534 0.963869 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.75076(17) 0.82477(11) 0.77954(11) 0.0202(3) Uani 1 1 d . . . . .
H4A_1 H 0.714486 0.894978 0.784281 0.030 Uiso 1 1 calc R U . . .
H4B_1 H 0.757033 0.785428 0.711162 0.030 Uiso 1 1 calc R U . . .
H4C_1 H 0.847362 0.830719 0.813567 0.030 Uiso 1 1 calc R U . . .
C1_2 C 0.86151(15) 0.64277(10) 0.87164(10) 0.0137(3) Uani 1 1 d . . . . .
N1_2 N 0.99553(13) 0.63828(9) 0.83701(8) 0.0155(2) Uani 1 1 d . . . . .
C2_2 C 1.10193(16) 0.62785(11) 0.90509(11) 0.0189(3) Uani 1 1 d . . . . .
H2_2 H 1.203240 0.621867 0.897112 0.023 Uiso 1 1 calc R U . . .
N2_2 N 0.88870(13) 0.63776(9) 0.96399(8) 0.0159(2) Uani 1 1 d . . . . .
C3_2 C 1.03543(16) 0.62776(12) 0.98455(11) 0.0197(3) Uani 1 1 d . . . . .
H3_2 H 1.080522 0.621926 1.043740 0.024 Uiso 1 1 calc R U . . .
C4_2 C 1.03322(17) 0.64121(13) 0.74097(11) 0.0211(3) Uani 1 1 d . . . . .
H4A_2 H 1.137103 0.657805 0.743050 0.032 Uiso 1 1 calc R U . . .
H4B_2 H 0.976569 0.695045 0.722044 0.032 Uiso 1 1 calc R U . . .
H4C_2 H 1.011184 0.572727 0.693581 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.78616(17) 0.64284(13) 1.03857(11) 0.0230(3) Uani 1 1 d . . . . .
H5A_2 H 0.840251 0.651219 1.101168 0.034 Uiso 1 1 calc R U . . .
H5B_2 H 0.727275 0.577999 1.020845 0.034 Uiso 1 1 calc R U . . .
H5C_2 H 0.722546 0.702685 1.043458 0.034 Uiso 1 1 calc R U . . .
N1_3 N 0.89376(13) 0.37558(10) 0.78620(9) 0.0184(3) Uani 1 1 d . . . . .
C1_3 C 0.78082(15) 0.39713(11) 0.75921(10) 0.0140(3) Uani 1 1 d . . . . .
C1_4 C 0.51358(14) 0.36283(11) 0.65903(9) 0.0119(3) Uani 1 1 d . . . . .
N1_4 N 0.53190(12) 0.26266(9) 0.61746(8) 0.0116(2) Uani 1 1 d . . . . .
C2_4 C 0.35756(15) 0.38978(11) 0.63246(10) 0.0150(3) Uani 1 1 d . . . . .
C3_4 C 0.31507(15) 0.29792(11) 0.54144(11) 0.0185(3) Uani 1 1 d . . . . .
H3A_4 H 0.209725 0.281616 0.537467 0.022 Uiso 1 1 calc R U . . .
H3AB_4 H 0.337756 0.316033 0.482238 0.022 Uiso 1 1 calc R U . . .
C4_4 C 0.40269(15) 0.20450(11) 0.55067(10) 0.0155(3) Uani 1 1 d . . . . .
C5_4 C 0.26436(15) 0.39021(12) 0.71788(11) 0.0188(3) Uani 1 1 d . . . . .
H5A_4 H 0.161096 0.389664 0.696740 0.028 Uiso 1 1 calc R U . . .
H5B_4 H 0.287921 0.453342 0.772007 0.028 Uiso 1 1 calc R U . . .
H5C_4 H 0.285149 0.327908 0.738882 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.33848(16) 0.49376(11) 0.60983(11) 0.0188(3) Uani 1 1 d . . . . .
H6A_4 H 0.236453 0.500823 0.589482 0.028 Uiso 1 1 calc R U . . .
H6B_4 H 0.399686 0.495775 0.557549 0.028 Uiso 1 1 calc R U . . .
H6C_4 H 0.367038 0.551563 0.667916 0.028 Uiso 1 1 calc R U . . .
C7_4 C 0.45080(16) 0.13697(12) 0.45403(10) 0.0191(3) Uani 1 1 d . . . . .
H7A_4 H 0.366275 0.099455 0.414211 0.029 Uiso 1 1 calc R U . . .
H7B_4 H 0.521562 0.086277 0.465235 0.029 Uiso 1 1 calc R U . . .
H7C_4 H 0.495605 0.181614 0.420304 0.029 Uiso 1 1 calc R U . . .
C8_4 C 0.32511(16) 0.13283(12) 0.59809(11) 0.0209(3) Uani 1 1 d . . . . .
H8A_4 H 0.246856 0.093188 0.552986 0.031 Uiso 1 1 calc R U . . .
H8B_4 H 0.284070 0.175411 0.657402 0.031 Uiso 1 1 calc R U . . .
H8C_4 H 0.394756 0.084042 0.614229 0.031 Uiso 1 1 calc R U . . .
C1_5 C 0.65915(14) 0.20382(10) 0.63428(10) 0.0129(3) Uani 1 1 d . . . . .
C2_5 C 0.76990(15) 0.18932(11) 0.56985(10) 0.0156(3) Uani 1 1 d . . . . .
C3_5 C 0.88674(16) 0.12837(12) 0.58516(11) 0.0205(3) Uani 1 1 d . . . . .
H3_5 H 0.963032 0.116457 0.542490 0.025 Uiso 1 1 calc R U . . .
C4_5 C 0.89368(17) 0.08493(12) 0.66123(11) 0.0232(3) Uani 1 1 d . . . . .
H4_5 H 0.973348 0.042626 0.669665 0.028 Uiso 1 1 calc R U . . .
C5_5 C 0.78483(16) 0.10299(11) 0.72503(11) 0.0200(3) Uani 1 1 d . . . . .
H5_5 H 0.791635 0.073749 0.777659 0.024 Uiso 1 1 calc R U . . .
C6_5 C 0.66539(15) 0.16322(11) 0.71367(10) 0.0151(3) Uani 1 1 d . . . . .
C7_5 C 0.77488(15) 0.24229(11) 0.48980(10) 0.0164(3) Uani 1 1 d . . . . .
H7_5 H 0.679264 0.275940 0.483839 0.020 Uiso 1 1 calc R U . . .
C8_5 C 0.89419(16) 0.32810(12) 0.51604(11) 0.0219(3) Uani 1 1 d . . . . .
H8A_5 H 0.896484 0.361163 0.463886 0.033 Uiso 1 1 calc R U . . .
H8B_5 H 0.988503 0.296931 0.524419 0.033 Uiso 1 1 calc R U . . .
H8C_5 H 0.873797 0.381014 0.576555 0.033 Uiso 1 1 calc R U . . .
C9_5 C 0.80098(17) 0.16384(13) 0.39101(11) 0.0233(3) Uani 1 1 d . . . . .
H9A_5 H 0.787715 0.198732 0.340166 0.035 Uiso 1 1 calc R U . . .
H9B_5 H 0.731599 0.104829 0.377450 0.035 Uiso 1 1 calc R U . . .
H9C_5 H 0.900256 0.137977 0.392470 0.035 Uiso 1 1 calc R U . . .
C10_5 C 0.55489(16) 0.18691(11) 0.79104(10) 0.0164(3) Uani 1 1 d . . . . .
H10_5 H 0.471234 0.223064 0.767936 0.020 Uiso 1 1 calc R U . . .
C11_5 C 0.62138(17) 0.26066(12) 0.88716(10) 0.0199(3) Uani 1 1 d . . . . .
H11A_5 H 0.549354 0.273549 0.935918 0.030 Uiso 1 1 calc R U . . .
H11B_5 H 0.650448 0.327253 0.877357 0.030 Uiso 1 1 calc R U . . .
H11C_5 H 0.706761 0.228212 0.909524 0.030 Uiso 1 1 calc R U . . .
C12_5 C 0.49607(18) 0.08682(12) 0.80855(11) 0.0242(3) Uani 1 1 d . . . . .
H12A_5 H 0.413456 0.104053 0.849179 0.036 Uiso 1 1 calc R U . . .
H12B_5 H 0.572795 0.056296 0.841379 0.036 Uiso 1 1 calc R U . . .
H12C_5 H 0.464431 0.036238 0.746262 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 B2 2.0665(15) . ?
Se1 B1 2.1144(16) . ?
B1 C1_1 1.632(2) . ?
B1 C1_2 1.649(2) . ?
B1 Se2 2.1136(15) . ?
Se2 B2 2.0786(15) . ?
B2 C1_3 1.592(2) . ?
B2 C1_4 1.608(2) . ?
C1_1 C3_1 1.536(2) . ?
C1_1 C2_1 1.537(2) . ?
C1_1 C4_1 1.540(2) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N1_2 1.3598(18) . ?
C1_2 N2_2 1.3628(18) . ?
N1_2 C2_2 1.3790(18) . ?
N1_2 C4_2 1.4654(18) . ?
C2_2 C3_2 1.339(2) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.3812(19) . ?
N2_2 C5_2 1.4686(19) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
N1_3 C1_3 1.1540(19) . ?
C1_4 N1_4 1.3117(18) . ?
C1_4 C2_4 1.5347(18) . ?
N1_4 C1_5 1.4587(17) . ?
N1_4 C4_4 1.5365(16) . ?
C2_4 C6_4 1.524(2) . ?
C2_4 C3_4 1.5407(19) . ?
C2_4 C5_4 1.550(2) . ?
C3_4 C4_4 1.520(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 C7_4 1.5194(19) . ?
C4_4 C8_4 1.532(2) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C1_5 C6_5 1.403(2) . ?
C1_5 C2_5 1.404(2) . ?
C2_5 C3_5 1.395(2) . ?
C2_5 C7_5 1.526(2) . ?
C3_5 C4_5 1.383(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.383(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.393(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C10_5 1.529(2) . ?
C7_5 C8_5 1.534(2) . ?
C7_5 C9_5 1.538(2) . ?
C7_5 H7_5 1.0000 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 C12_5 1.536(2) . ?
C10_5 C11_5 1.536(2) . ?
C10_5 H10_5 1.0000 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?

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
B2 Se1 B1 80.64(6) . . ?
C1_1 B1 C1_2 114.23(11) . . ?
C1_1 B1 Se2 111.92(9) . . ?
C1_2 B1 Se2 110.84(9) . . ?
C1_1 B1 Se1 115.97(10) . . ?
C1_2 B1 Se1 108.35(9) . . ?
Se2 B1 Se1 93.73(6) . . ?
B2 Se2 B1 80.38(6) . . ?
C1_3 B2 C1_4 117.88(12) . . ?
C1_3 B2 Se1 108.17(9) . . ?
C1_4 B2 Se1 115.14(10) . . ?
C1_3 B2 Se2 103.85(9) . . ?
C1_4 B2 Se2 112.93(9) . . ?
Se1 B2 Se2 96.21(6) . . ?
C3_1 C1_1 C2_1 107.23(12) . . ?
C3_1 C1_1 C4_1 107.86(12) . . ?
C2_1 C1_1 C4_1 107.98(12) . . ?
C3_1 C1_1 B1 111.74(11) . . ?
C2_1 C1_1 B1 112.10(12) . . ?
C4_1 C1_1 B1 109.76(11) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N1_2 C1_2 N2_2 103.85(12) . . ?
N1_2 C1_2 B1 128.40(12) . . ?
N2_2 C1_2 B1 127.71(12) . . ?
C1_2 N1_2 C2_2 111.17(12) . . ?
C1_2 N1_2 C4_2 128.18(12) . . ?
C2_2 N1_2 C4_2 120.64(12) . . ?
C3_2 C2_2 N1_2 107.03(13) . . ?
C3_2 C2_2 H2_2 126.5 . . ?
N1_2 C2_2 H2_2 126.5 . . ?
C1_2 N2_2 C3_2 111.06(12) . . ?
C1_2 N2_2 C5_2 128.99(12) . . ?
C3_2 N2_2 C5_2 119.94(12) . . ?
C2_2 C3_2 N2_2 106.86(13) . . ?
C2_2 C3_2 H3_2 126.6 . . ?
N2_2 C3_2 H3_2 126.6 . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N2_2 C5_2 H5A_2 109.5 . . ?
N2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
N1_3 C1_3 B2 171.93(14) . . ?
N1_4 C1_4 C2_4 108.40(11) . . ?
N1_4 C1_4 B2 126.00(12) . . ?
C2_4 C1_4 B2 125.59(12) . . ?
C1_4 N1_4 C1_5 125.27(11) . . ?
C1_4 N1_4 C4_4 115.38(11) . . ?
C1_5 N1_4 C4_4 119.26(11) . . ?
C6_4 C2_4 C1_4 116.22(12) . . ?
C6_4 C2_4 C3_4 110.14(12) . . ?
C1_4 C2_4 C3_4 101.98(11) . . ?
C6_4 C2_4 C5_4 108.49(11) . . ?
C1_4 C2_4 C5_4 107.96(11) . . ?
C3_4 C2_4 C5_4 111.99(12) . . ?
C4_4 C3_4 C2_4 106.86(11) . . ?
C4_4 C3_4 H3A_4 110.3 . . ?
C2_4 C3_4 H3A_4 110.3 . . ?
C4_4 C3_4 H3AB_4 110.3 . . ?
C2_4 C3_4 H3AB_4 110.3 . . ?
H3A_4 C3_4 H3AB_4 108.6 . . ?
C7_4 C4_4 C3_4 112.79(12) . . ?
C7_4 C4_4 C8_4 107.82(12) . . ?
C3_4 C4_4 C8_4 114.40(12) . . ?
C7_4 C4_4 N1_4 111.72(11) . . ?
C3_4 C4_4 N1_4 99.46(10) . . ?
C8_4 C4_4 N1_4 110.55(11) . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C6_4 H6A_4 109.5 . . ?
C2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_5 C1_5 C2_5 122.65(13) . . ?
C6_5 C1_5 N1_4 118.69(12) . . ?
C2_5 C1_5 N1_4 118.65(12) . . ?
C3_5 C2_5 C1_5 117.23(13) . . ?
C3_5 C2_5 C7_5 118.63(13) . . ?
C1_5 C2_5 C7_5 123.98(12) . . ?
C4_5 C3_5 C2_5 121.30(14) . . ?
C4_5 C3_5 H3_5 119.3 . . ?
C2_5 C3_5 H3_5 119.3 . . ?
C3_5 C4_5 C5_5 120.11(14) . . ?
C3_5 C4_5 H4_5 119.9 . . ?
C5_5 C4_5 H4_5 119.9 . . ?
C4_5 C5_5 C6_5 121.31(14) . . ?
C4_5 C5_5 H5_5 119.3 . . ?
C6_5 C5_5 H5_5 119.3 . . ?
C5_5 C6_5 C1_5 117.34(13) . . ?
C5_5 C6_5 C10_5 118.55(13) . . ?
C1_5 C6_5 C10_5 123.99(13) . . ?
C2_5 C7_5 C8_5 110.37(12) . . ?
C2_5 C7_5 C9_5 112.24(12) . . ?
C8_5 C7_5 C9_5 109.31(12) . . ?
C2_5 C7_5 H7_5 108.3 . . ?
C8_5 C7_5 H7_5 108.3 . . ?
C9_5 C7_5 H7_5 108.3 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C6_5 C10_5 C12_5 112.16(12) . . ?
C6_5 C10_5 C11_5 110.94(12) . . ?
C12_5 C10_5 C11_5 109.41(12) . . ?
C6_5 C10_5 H10_5 108.1 . . ?
C12_5 C10_5 H10_5 108.1 . . ?
C11_5 C10_5 H10_5 108.1 . . ?
C10_5 C11_5 H11A_5 109.5 . . ?
C10_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C10_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C10_5 C12_5 H12A_5 109.5 . . ?
C10_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C10_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?

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
C1_2 B1 C1_1 C3_1 -56.08(16) . . . . ?
Se2 B1 C1_1 C3_1 176.93(10) . . . . ?
Se1 B1 C1_1 C3_1 71.02(14) . . . . ?
C1_2 B1 C1_1 C2_1 -176.48(12) . . . . ?
Se2 B1 C1_1 C2_1 56.53(14) . . . . ?
Se1 B1 C1_1 C2_1 -49.37(14) . . . . ?
C1_2 B1 C1_1 C4_1 63.53(15) . . . . ?
Se2 B1 C1_1 C4_1 -63.46(13) . . . . ?
Se1 B1 C1_1 C4_1 -169.37(10) . . . . ?
C1_1 B1 C1_2 N1_2 -91.84(17) . . . . ?
Se2 B1 C1_2 N1_2 35.71(17) . . . . ?
Se1 B1 C1_2 N1_2 137.23(12) . . . . ?
C1_1 B1 C1_2 N2_2 90.92(16) . . . . ?
Se2 B1 C1_2 N2_2 -141.54(12) . . . . ?
Se1 B1 C1_2 N2_2 -40.02(17) . . . . ?
N2_2 C1_2 N1_2 C2_2 1.63(15) . . . . ?
B1 C1_2 N1_2 C2_2 -176.12(13) . . . . ?
N2_2 C1_2 N1_2 C4_2 -179.60(13) . . . . ?
B1 C1_2 N1_2 C4_2 2.6(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 -1.19(17) . . . . ?
C4_2 N1_2 C2_2 C3_2 179.94(13) . . . . ?
N1_2 C1_2 N2_2 C3_2 -1.49(15) . . . . ?
B1 C1_2 N2_2 C3_2 176.28(13) . . . . ?
N1_2 C1_2 N2_2 C5_2 177.72(13) . . . . ?
B1 C1_2 N2_2 C5_2 -4.5(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 0.22(16) . . . . ?
C1_2 N2_2 C3_2 C2_2 0.82(17) . . . . ?
C5_2 N2_2 C3_2 C2_2 -178.47(13) . . . . ?
C1_3 B2 C1_4 N1_4 -7.4(2) . . . . ?
Se1 B2 C1_4 N1_4 -137.03(12) . . . . ?
Se2 B2 C1_4 N1_4 113.81(13) . . . . ?
C1_3 B2 C1_4 C2_4 171.24(12) . . . . ?
Se1 B2 C1_4 C2_4 41.59(16) . . . . ?
Se2 B2 C1_4 C2_4 -67.57(15) . . . . ?
C2_4 C1_4 N1_4 C1_5 -172.13(12) . . . . ?
B2 C1_4 N1_4 C1_5 6.7(2) . . . . ?
C2_4 C1_4 N1_4 C4_4 4.29(15) . . . . ?
B2 C1_4 N1_4 C4_4 -176.89(12) . . . . ?
N1_4 C1_4 C2_4 C6_4 -139.67(12) . . . . ?
B2 C1_4 C2_4 C6_4 41.50(18) . . . . ?
N1_4 C1_4 C2_4 C3_4 -19.88(14) . . . . ?
B2 C1_4 C2_4 C3_4 161.30(12) . . . . ?
N1_4 C1_4 C2_4 C5_4 98.23(13) . . . . ?
B2 C1_4 C2_4 C5_4 -80.59(16) . . . . ?
C6_4 C2_4 C3_4 C4_4 152.15(12) . . . . ?
C1_4 C2_4 C3_4 C4_4 28.16(14) . . . . ?
C5_4 C2_4 C3_4 C4_4 -87.03(14) . . . . ?
C2_4 C3_4 C4_4 C7_4 -143.52(12) . . . . ?
C2_4 C3_4 C4_4 C8_4 92.76(14) . . . . ?
C2_4 C3_4 C4_4 N1_4 -25.03(14) . . . . ?
C1_4 N1_4 C4_4 C7_4 132.62(13) . . . . ?
C1_5 N1_4 C4_4 C7_4 -50.73(16) . . . . ?
C1_4 N1_4 C4_4 C3_4 13.34(15) . . . . ?
C1_5 N1_4 C4_4 C3_4 -170.01(11) . . . . ?
C1_4 N1_4 C4_4 C8_4 -107.31(14) . . . . ?
C1_5 N1_4 C4_4 C8_4 69.34(15) . . . . ?
C1_4 N1_4 C1_5 C6_5 84.65(17) . . . . ?
C4_4 N1_4 C1_5 C6_5 -91.65(15) . . . . ?
C1_4 N1_4 C1_5 C2_5 -95.90(16) . . . . ?
C4_4 N1_4 C1_5 C2_5 87.80(15) . . . . ?
C6_5 C1_5 C2_5 C3_5 2.5(2) . . . . ?
N1_4 C1_5 C2_5 C3_5 -176.93(12) . . . . ?
C6_5 C1_5 C2_5 C7_5 -172.89(13) . . . . ?
N1_4 C1_5 C2_5 C7_5 7.7(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.6(2) . . . . ?
C7_5 C2_5 C3_5 C4_5 175.03(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.1(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.1(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.7(2) . . . . ?
C4_5 C5_5 C6_5 C10_5 -175.47(14) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2.5(2) . . . . ?
N1_4 C1_5 C6_5 C5_5 176.88(12) . . . . ?
C2_5 C1_5 C6_5 C10_5 173.40(13) . . . . ?
N1_4 C1_5 C6_5 C10_5 -7.2(2) . . . . ?
C3_5 C2_5 C7_5 C8_5 -67.72(17) . . . . ?
C1_5 C2_5 C7_5 C8_5 107.60(15) . . . . ?
C3_5 C2_5 C7_5 C9_5 54.47(17) . . . . ?
C1_5 C2_5 C7_5 C9_5 -130.20(14) . . . . ?
C5_5 C6_5 C10_5 C12_5 -54.35(18) . . . . ?
C1_5 C6_5 C10_5 C12_5 129.75(14) . . . . ?
C5_5 C6_5 C10_5 C11_5 68.35(16) . . . . ?
C1_5 C6_5 C10_5 C11_5 -107.55(15) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_AlHo119_a
_database_code_depnum_ccdc_archive 'CCDC 1886451'
loop_
_audit_author_name
_audit_author_address
'Alexander Hofmann'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 B2 N2 S3'
_chemical_formula_sum            'C33 H42 B2 N2 S3'
_chemical_formula_weight         584.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4766(11)
_cell_length_b                   13.3667(19)
_cell_length_c                   14.6143(19)
_cell_angle_alpha                75.204(4)
_cell_angle_beta                 77.352(4)
_cell_angle_gamma                85.490(4)
_cell_volume                     1561.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.54


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1830
2.00 1.00 3.00 0.1790
-2.00 -1.00 -3.00 0.1790
3.00 0.00 2.00 0.2140
-3.00 0.00 -2.00 0.1780
0.00 -1.00 -2.00 0.0710
0.00 1.00 2.00 0.0320
-1.00 0.00 -2.00 0.1470
1.00 -1.00 3.00 0.0830
0.00 0.00 1.00 0.0390
0.00 0.00 -1.00 0.0550

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            41372
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_av_R_equivalents  0.1738
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6136
_reflns_number_gt                4245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+72.4382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6136
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.2201
_refine_ls_wR_factor_ref         0.4813
_refine_ls_wR_factor_gt          0.4397
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.099

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
S1 S 0.4238(3) 0.68475(17) 0.24644(16) -0.0010(6) Uani 1 1 d . . . . .
B1 B 0.3716(17) 0.5271(14) 0.2974(12) 0.028(4) Uani 1 1 d . . . . .
S2 S 0.1627(4) 0.5229(3) 0.3898(3) 0.0250(9) Uani 1 1 d . . . . .
B2 B 0.2205(18) 0.7471(13) 0.2790(11) 0.024(3) Uani 1 1 d . . . . .
S3 S 0.0584(4) 0.6689(3) 0.3541(3) 0.0285(10) Uani 1 1 d . . . . .
C1_1 C 0.1948(17) 0.8673(12) 0.2425(10) 0.028(3) Uani 1 1 d . . . . .
C2_1 C 0.2091(15) 0.9374(12) 0.2988(10) 0.027(3) Uani 1 1 d . . . . .
C3_1 C 0.1986(18) 1.0409(11) 0.2621(10) 0.029(3) Uani 1 1 d . . . . .
H3_1 H 0.211666 1.085705 0.300781 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.1694(19) 1.0842(12) 0.1701(11) 0.034(4) Uani 1 1 d . . . . .
H4_1 H 0.162925 1.157111 0.145943 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.150(2) 1.0180(12) 0.1148(10) 0.035(4) Uani 1 1 d . . . . .
H5_1 H 0.128277 1.046349 0.052140 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.1621(16) 0.9095(11) 0.1488(10) 0.026(3) Uani 1 1 d . . . . .
C7_1 C 0.2339(16) 0.8983(11) 0.4019(9) 0.024(3) Uani 1 1 d . . . . .
C8_1 C 0.0986(18) 0.8716(11) 0.4781(10) 0.028(3) Uani 1 1 d . . . . .
C9_1 C 0.1205(19) 0.8446(12) 0.5709(11) 0.033(3) Uani 1 1 d . . . . .
H9_1 H 0.030350 0.823521 0.622331 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.2738(18) 0.8473(11) 0.5921(10) 0.030(3) Uani 1 1 d . . . . .
C11_1 C 0.4031(18) 0.8767(12) 0.5164(11) 0.031(3) Uani 1 1 d . . . . .
H11_1 H 0.507085 0.880735 0.529428 0.038 Uiso 1 1 calc R U . . .
C12_1 C 0.3837(17) 0.9006(11) 0.4206(10) 0.027(3) Uani 1 1 d . . . . .
C13_1 C -0.0704(16) 0.8763(12) 0.4602(11) 0.030(3) Uani 1 1 d . . . . .
H13A_1 H -0.089940 0.943484 0.417342 0.045 Uiso 1 1 calc R U . . .
H13B_1 H -0.148473 0.867720 0.521833 0.045 Uiso 1 1 calc R U . . .
H13C_1 H -0.082827 0.820848 0.429750 0.045 Uiso 1 1 calc R U . . .
C14_1 C 0.296(2) 0.8149(14) 0.6950(11) 0.040(4) Uani 1 1 d . . . . .
H14A_1 H 0.404770 0.831781 0.697590 0.060 Uiso 1 1 calc R U . . .
H14B_1 H 0.280884 0.740087 0.719682 0.060 Uiso 1 1 calc R U . . .
H14C_1 H 0.215640 0.851583 0.734817 0.060 Uiso 1 1 calc R U . . .
C15_1 C 0.5292(18) 0.9274(14) 0.3406(11) 0.037(4) Uani 1 1 d . . . . .
H15A_1 H 0.559663 0.868865 0.310844 0.055 Uiso 1 1 calc R U . . .
H15B_1 H 0.619142 0.942466 0.366824 0.055 Uiso 1 1 calc R U . . .
H15C_1 H 0.504007 0.988306 0.291813 0.055 Uiso 1 1 calc R U . . .
C16_1 C 0.1323(17) 0.8447(11) 0.0876(10) 0.028(3) Uani 1 1 d . . . . .
C17_1 C -0.0259(16) 0.8088(11) 0.1010(10) 0.026(3) Uani 1 1 d . . . . .
C18_1 C -0.0552(16) 0.7476(11) 0.0454(9) 0.024(3) Uani 1 1 d . . . . .
H18_1 H -0.162202 0.725224 0.053970 0.029 Uiso 1 1 calc R U . . .
C19_1 C 0.0678(17) 0.7162(12) -0.0248(10) 0.030(3) Uani 1 1 d . . . . .
C20_1 C 0.2190(17) 0.7547(12) -0.0393(11) 0.031(3) Uani 1 1 d . . . . .
H20_1 H 0.301722 0.737657 -0.088748 0.037 Uiso 1 1 calc R U . . .
C21_1 C 0.2572(16) 0.8182(12) 0.0155(10) 0.026(3) Uani 1 1 d . . . . .
C22_1 C -0.1620(16) 0.8437(13) 0.1719(11) 0.033(4) Uani 1 1 d . . . . .
H22A_1 H -0.167713 0.919494 0.156675 0.049 Uiso 1 1 calc R U . . .
H22B_1 H -0.142656 0.816846 0.237574 0.049 Uiso 1 1 calc R U . . .
H22C_1 H -0.264281 0.817477 0.167698 0.049 Uiso 1 1 calc R U . . .
C23_1 C 0.032(2) 0.6472(12) -0.0811(11) 0.038(4) Uani 1 1 d . . . . .
H23A_1 H 0.036965 0.686056 -0.148230 0.057 Uiso 1 1 calc R U . . .
H23B_1 H -0.076139 0.619418 -0.053187 0.057 Uiso 1 1 calc R U . . .
H23C_1 H 0.112228 0.589996 -0.079356 0.057 Uiso 1 1 calc R U . . .
C24_1 C 0.4203(19) 0.8594(14) -0.0034(12) 0.043(4) Uani 1 1 d . . . . .
H24A_1 H 0.499755 0.801929 0.001796 0.064 Uiso 1 1 calc R U . . .
H24B_1 H 0.425054 0.898619 0.044081 0.064 Uiso 1 1 calc R U . . .
H24C_1 H 0.444594 0.904963 -0.068669 0.064 Uiso 1 1 calc R U . . .
C1_2 C 0.3580(18) 0.4738(12) 0.2110(11) 0.031(3) Uani 1 1 d . . . . .
C2_2 C 0.2288(19) 0.5296(13) 0.1570(12) 0.039(4) Uani 1 1 d . . . . .
H2A_2 H 0.256606 0.602530 0.129553 0.058 Uiso 1 1 calc R U . . .
H2B_2 H 0.123756 0.525063 0.201902 0.058 Uiso 1 1 calc R U . . .
H2C_2 H 0.223214 0.497215 0.104763 0.058 Uiso 1 1 calc R U . . .
C3_2 C 0.513(2) 0.4747(14) 0.1376(12) 0.041(4) Uani 1 1 d . . . . .
H3A_2 H 0.492629 0.450286 0.083426 0.061 Uiso 1 1 calc R U . . .
H3B_2 H 0.593196 0.429111 0.167537 0.061 Uiso 1 1 calc R U . . .
H3C_2 H 0.552775 0.545388 0.113757 0.061 Uiso 1 1 calc R U . . .
C4_2 C 0.3094(19) 0.3622(12) 0.2542(11) 0.036(4) Uani 1 1 d . . . . .
H4A_2 H 0.307127 0.328706 0.202118 0.053 Uiso 1 1 calc R U . . .
H4B_2 H 0.201714 0.359976 0.296218 0.053 Uiso 1 1 calc R U . . .
H4C_2 H 0.387772 0.325582 0.292138 0.053 Uiso 1 1 calc R U . . .
C1_3 C 0.5091(17) 0.4755(11) 0.3549(9) 0.027(3) Uani 1 1 d . . . . .
N1_3 N 0.6715(12) 0.4911(9) 0.3282(8) 0.025(3) Uani 1 1 d . . . . .
C2_3 C 0.7534(18) 0.4308(11) 0.3939(11) 0.030(3) Uani 1 1 d . . . . .
H2_3 H 0.866763 0.429040 0.390547 0.036 Uiso 1 1 calc R U . . .
N2_3 N 0.4960(14) 0.4003(9) 0.4402(8) 0.028(3) Uani 1 1 d . . . . .
C3_3 C 0.6421(19) 0.3743(12) 0.4645(11) 0.033(4) Uani 1 1 d . . . . .
H3_3 H 0.662056 0.325337 0.520749 0.039 Uiso 1 1 calc R U . . .
C4_3 C 0.7611(19) 0.5625(13) 0.2424(11) 0.038(4) Uani 1 1 d . . . . .
H4A_3 H 0.690626 0.588661 0.196082 0.058 Uiso 1 1 calc R U . . .
H4B_3 H 0.855151 0.526088 0.212335 0.058 Uiso 1 1 calc R U . . .
H4C_3 H 0.797522 0.620643 0.261344 0.058 Uiso 1 1 calc R U . . .
C5_3 C 0.3491(18) 0.3513(12) 0.5004(11) 0.034(4) Uani 1 1 d . . . . .
H5A_3 H 0.275825 0.403453 0.524746 0.052 Uiso 1 1 calc R U . . .
H5B_3 H 0.376088 0.298047 0.555013 0.052 Uiso 1 1 calc R U . . .
H5C_3 H 0.296216 0.319323 0.462029 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 B2 1.874(15) . ?
S1 B1 2.096(18) . ?
B1 C1_3 1.60(2) . ?
B1 C1_2 1.63(2) . ?
B1 S2 1.973(15) . ?
S2 S3 2.067(5) . ?
B2 C1_1 1.57(2) . ?
B2 S3 1.779(17) . ?
C1_1 C6_1 1.42(2) . ?
C1_1 C2_1 1.42(2) . ?
C2_1 C3_1 1.35(2) . ?
C2_1 C7_1 1.52(2) . ?
C3_1 C4_1 1.39(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.38(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.41(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C16_1 1.46(2) . ?
C7_1 C12_1 1.360(19) . ?
C7_1 C8_1 1.409(19) . ?
C8_1 C9_1 1.36(2) . ?
C8_1 C13_1 1.51(2) . ?
C9_1 C10_1 1.41(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.38(2) . ?
C10_1 C14_1 1.50(2) . ?
C11_1 C12_1 1.40(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C15_1 1.50(2) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 C21_1 1.415(19) . ?
C16_1 C17_1 1.416(19) . ?
C17_1 C18_1 1.36(2) . ?
C17_1 C22_1 1.50(2) . ?
C18_1 C19_1 1.41(2) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.37(2) . ?
C19_1 C23_1 1.47(2) . ?
C20_1 C21_1 1.40(2) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C24_1 1.47(2) . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C1_2 C3_2 1.50(2) . ?
C1_2 C4_2 1.52(2) . ?
C1_2 C2_2 1.53(2) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 N1_3 1.364(17) . ?
C1_3 N2_3 1.376(18) . ?
N1_3 C2_3 1.365(18) . ?
N1_3 C4_3 1.465(18) . ?
C2_3 C3_3 1.35(2) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C3_3 1.357(18) . ?
N2_3 C5_3 1.452(18) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?

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
B2 S1 B1 101.9(7) . . ?
C1_3 B1 C1_2 113.5(13) . . ?
C1_3 B1 S2 109.1(10) . . ?
C1_2 B1 S2 110.7(10) . . ?
C1_3 B1 S1 105.9(10) . . ?
C1_2 B1 S1 112.5(10) . . ?
S2 B1 S1 104.6(8) . . ?
B1 S2 S3 105.7(5) . . ?
C1_1 B2 S3 120.6(10) . . ?
C1_1 B2 S1 120.4(11) . . ?
S3 B2 S1 119.1(9) . . ?
B2 S3 S2 104.3(5) . . ?
C6_1 C1_1 C2_1 117.8(14) . . ?
C6_1 C1_1 B2 119.9(12) . . ?
C2_1 C1_1 B2 122.3(13) . . ?
C3_1 C2_1 C1_1 120.7(13) . . ?
C3_1 C2_1 C7_1 118.3(13) . . ?
C1_1 C2_1 C7_1 121.0(13) . . ?
C2_1 C3_1 C4_1 122.7(14) . . ?
C2_1 C3_1 H3_1 118.7 . . ?
C4_1 C3_1 H3_1 118.7 . . ?
C5_1 C4_1 C3_1 118.0(14) . . ?
C5_1 C4_1 H4_1 121.0 . . ?
C3_1 C4_1 H4_1 121.0 . . ?
C4_1 C5_1 C6_1 121.8(14) . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 119.0(13) . . ?
C5_1 C6_1 C16_1 118.4(13) . . ?
C1_1 C6_1 C16_1 122.5(13) . . ?
C12_1 C7_1 C8_1 120.6(13) . . ?
C12_1 C7_1 C2_1 119.5(12) . . ?
C8_1 C7_1 C2_1 119.4(12) . . ?
C9_1 C8_1 C7_1 119.1(14) . . ?
C9_1 C8_1 C13_1 119.0(13) . . ?
C7_1 C8_1 C13_1 121.9(13) . . ?
C8_1 C9_1 C10_1 121.3(14) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C11_1 C10_1 C9_1 118.4(14) . . ?
C11_1 C10_1 C14_1 121.2(14) . . ?
C9_1 C10_1 C14_1 120.4(14) . . ?
C10_1 C11_1 C12_1 120.9(14) . . ?
C10_1 C11_1 H11_1 119.5 . . ?
C12_1 C11_1 H11_1 119.5 . . ?
C7_1 C12_1 C11_1 119.6(13) . . ?
C7_1 C12_1 C15_1 121.4(12) . . ?
C11_1 C12_1 C15_1 119.0(13) . . ?
C8_1 C13_1 H13A_1 109.5 . . ?
C8_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C8_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C10_1 C14_1 H14A_1 109.5 . . ?
C10_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C10_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C12_1 C15_1 H15A_1 109.5 . . ?
C12_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C12_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C21_1 C16_1 C17_1 119.7(13) . . ?
C21_1 C16_1 C6_1 121.5(13) . . ?
C17_1 C16_1 C6_1 118.8(12) . . ?
C18_1 C17_1 C16_1 119.5(13) . . ?
C18_1 C17_1 C22_1 120.5(12) . . ?
C16_1 C17_1 C22_1 119.9(13) . . ?
C17_1 C18_1 C19_1 122.4(13) . . ?
C17_1 C18_1 H18_1 118.8 . . ?
C19_1 C18_1 H18_1 118.8 . . ?
C20_1 C19_1 C18_1 117.3(14) . . ?
C20_1 C19_1 C23_1 122.0(14) . . ?
C18_1 C19_1 C23_1 120.7(13) . . ?
C19_1 C20_1 C21_1 123.0(14) . . ?
C19_1 C20_1 H20_1 118.5 . . ?
C21_1 C20_1 H20_1 118.5 . . ?
C20_1 C21_1 C16_1 117.9(13) . . ?
C20_1 C21_1 C24_1 121.4(13) . . ?
C16_1 C21_1 C24_1 120.6(13) . . ?
C17_1 C22_1 H22A_1 109.5 . . ?
C17_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C17_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C19_1 C23_1 H23A_1 109.5 . . ?
C19_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C19_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C21_1 C24_1 H24A_1 109.5 . . ?
C21_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C21_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C3_2 C1_2 C4_2 108.0(13) . . ?
C3_2 C1_2 C2_2 107.3(13) . . ?
C4_2 C1_2 C2_2 108.0(12) . . ?
C3_2 C1_2 B1 113.6(12) . . ?
C4_2 C1_2 B1 109.3(12) . . ?
C2_2 C1_2 B1 110.5(12) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_3 C1_3 N2_3 102.5(12) . . ?
N1_3 C1_3 B1 128.1(12) . . ?
N2_3 C1_3 B1 129.2(12) . . ?
C1_3 N1_3 C2_3 112.1(12) . . ?
C1_3 N1_3 C4_3 128.6(12) . . ?
C2_3 N1_3 C4_3 119.4(11) . . ?
C3_3 C2_3 N1_3 106.5(12) . . ?
C3_3 C2_3 H2_3 126.7 . . ?
N1_3 C2_3 H2_3 126.7 . . ?
C3_3 N2_3 C1_3 111.6(12) . . ?
C3_3 N2_3 C5_3 121.5(12) . . ?
C1_3 N2_3 C5_3 127.0(12) . . ?
C2_3 C3_3 N2_3 107.3(13) . . ?
C2_3 C3_3 H3_3 126.4 . . ?
N2_3 C3_3 H3_3 126.4 . . ?
N1_3 C4_3 H4A_3 109.5 . . ?
N1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N2_3 C5_3 H5A_3 109.5 . . ?
N2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
N2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?

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 S1 B2 C1_1 -172.0(11) . . . . ?
B1 S1 B2 S3 9.4(11) . . . . ?
C1_1 B2 S3 S2 -175.1(10) . . . . ?
S1 B2 S3 S2 3.5(10) . . . . ?
S3 B2 C1_1 C6_1 -97.3(14) . . . . ?
S1 B2 C1_1 C6_1 84.1(15) . . . . ?
S3 B2 C1_1 C2_1 85.1(15) . . . . ?
S1 B2 C1_1 C2_1 -93.4(15) . . . . ?
C6_1 C1_1 C2_1 C3_1 -3(2) . . . . ?
B2 C1_1 C2_1 C3_1 174.8(13) . . . . ?
C6_1 C1_1 C2_1 C7_1 176.3(12) . . . . ?
B2 C1_1 C2_1 C7_1 -6.1(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 2(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -177.3(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 0(2) . . . . ?
C4_1 C5_1 C6_1 C16_1 177.1(14) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.9(19) . . . . ?
B2 C1_1 C6_1 C5_1 -175.8(13) . . . . ?
C2_1 C1_1 C6_1 C16_1 -175.1(12) . . . . ?
B2 C1_1 C6_1 C16_1 7(2) . . . . ?
C3_1 C2_1 C7_1 C12_1 -78.3(17) . . . . ?
C1_1 C2_1 C7_1 C12_1 102.7(16) . . . . ?
C3_1 C2_1 C7_1 C8_1 94.4(16) . . . . ?
C1_1 C2_1 C7_1 C8_1 -84.6(17) . . . . ?
C12_1 C7_1 C8_1 C9_1 -2(2) . . . . ?
C2_1 C7_1 C8_1 C9_1 -174.8(13) . . . . ?
C12_1 C7_1 C8_1 C13_1 175.2(13) . . . . ?
C2_1 C7_1 C8_1 C13_1 3(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 3(2) . . . . ?
C13_1 C8_1 C9_1 C10_1 -174.7(13) . . . . ?
C8_1 C9_1 C10_1 C11_1 -1(2) . . . . ?
C8_1 C9_1 C10_1 C14_1 -178.7(14) . . . . ?
C9_1 C10_1 C11_1 C12_1 -2(2) . . . . ?
C14_1 C10_1 C11_1 C12_1 176.0(14) . . . . ?
C8_1 C7_1 C12_1 C11_1 0(2) . . . . ?
C2_1 C7_1 C12_1 C11_1 172.3(13) . . . . ?
C8_1 C7_1 C12_1 C15_1 179.1(14) . . . . ?
C2_1 C7_1 C12_1 C15_1 -8(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 2(2) . . . . ?
C10_1 C11_1 C12_1 C15_1 -177.2(14) . . . . ?
C5_1 C6_1 C16_1 C21_1 86.7(18) . . . . ?
C1_1 C6_1 C16_1 C21_1 -96.3(17) . . . . ?
C5_1 C6_1 C16_1 C17_1 -92.7(17) . . . . ?
C1_1 C6_1 C16_1 C17_1 84.2(17) . . . . ?
C21_1 C16_1 C17_1 C18_1 1(2) . . . . ?
C6_1 C16_1 C17_1 C18_1 -179.4(13) . . . . ?
C21_1 C16_1 C17_1 C22_1 -175.1(13) . . . . ?
C6_1 C16_1 C17_1 C22_1 4(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 1(2) . . . . ?
C22_1 C17_1 C18_1 C19_1 177.6(13) . . . . ?
C17_1 C18_1 C19_1 C20_1 -4(2) . . . . ?
C17_1 C18_1 C19_1 C23_1 177.9(14) . . . . ?
C18_1 C19_1 C20_1 C21_1 4(2) . . . . ?
C23_1 C19_1 C20_1 C21_1 -178.0(14) . . . . ?
C19_1 C20_1 C21_1 C16_1 -1(2) . . . . ?
C19_1 C20_1 C21_1 C24_1 -179.0(15) . . . . ?
C17_1 C16_1 C21_1 C20_1 -1(2) . . . . ?
C6_1 C16_1 C21_1 C20_1 179.3(13) . . . . ?
C17_1 C16_1 C21_1 C24_1 176.5(14) . . . . ?
C6_1 C16_1 C21_1 C24_1 -3(2) . . . . ?
C1_3 B1 C1_2 C3_2 -57.2(17) . . . . ?
S2 B1 C1_2 C3_2 179.7(11) . . . . ?
S1 B1 C1_2 C3_2 63.1(15) . . . . ?
C1_3 B1 C1_2 C4_2 63.4(15) . . . . ?
S2 B1 C1_2 C4_2 -59.7(14) . . . . ?
S1 B1 C1_2 C4_2 -176.3(10) . . . . ?
C1_3 B1 C1_2 C2_2 -177.9(12) . . . . ?
S2 B1 C1_2 C2_2 59.1(15) . . . . ?
S1 B1 C1_2 C2_2 -57.6(14) . . . . ?
C1_2 B1 C1_3 N1_3 79.7(19) . . . . ?
S2 B1 C1_3 N1_3 -156.4(12) . . . . ?
S1 B1 C1_3 N1_3 -44.3(18) . . . . ?
C1_2 B1 C1_3 N2_3 -96.0(17) . . . . ?
S2 B1 C1_3 N2_3 28(2) . . . . ?
S1 B1 C1_3 N2_3 140.0(13) . . . . ?
N2_3 C1_3 N1_3 C2_3 -1.2(16) . . . . ?
B1 C1_3 N1_3 C2_3 -177.8(14) . . . . ?
N2_3 C1_3 N1_3 C4_3 179.8(14) . . . . ?
B1 C1_3 N1_3 C4_3 3(2) . . . . ?
C1_3 N1_3 C2_3 C3_3 0.5(17) . . . . ?
C4_3 N1_3 C2_3 C3_3 179.6(13) . . . . ?
N1_3 C1_3 N2_3 C3_3 1.5(16) . . . . ?
B1 C1_3 N2_3 C3_3 178.1(14) . . . . ?
N1_3 C1_3 N2_3 C5_3 -178.4(14) . . . . ?
B1 C1_3 N2_3 C5_3 -2(2) . . . . ?
N1_3 C2_3 C3_3 N2_3 0.5(17) . . . . ?
C1_3 N2_3 C3_3 C2_3 -1.3(17) . . . . ?
C5_3 N2_3 C3_3 C2_3 178.6(13) . . . . ?

_refine_diff_density_max         7.756
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.240

