# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_copr084_0m
_database_code_depnum_ccdc_archive 'CCDC 2018683'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H57 B2 N5'
_chemical_formula_weight         521.43

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

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

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

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

_cell_length_a                   18.2371(9)
_cell_length_b                   9.7175(4)
_cell_length_c                   19.5071(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.276(2)
_cell_angle_gamma                90
_cell_volume                     3221.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7492
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31616
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         25.998
_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             6309
_reflns_number_gt                4850
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+1.8285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6309
_refine_ls_number_parameters     387
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
N1 N 0.74674(8) 0.43306(13) 0.60772(7) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.66585(8) 0.16327(14) 0.40541(7) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.85253(8) 0.64558(14) 0.55176(8) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.98972(10) 0.3502(2) 0.70675(10) 0.0290(4) Uani 1 1 d . . . . .
H55 H 0.974804 0.371681 0.747927 0.043 Uiso 1 1 calc R U . . .
H54 H 1.025855 0.418503 0.702505 0.043 Uiso 1 1 calc R U . . .
H1 H 1.014488 0.261403 0.714004 0.043 Uiso 1 1 calc R U . . .
C2 C 0.91628(9) 0.34843(18) 0.63616(9) 0.0215(4) Uani 1 1 d . . . . .
H53 H 0.894807 0.441978 0.627408 0.026 Uiso 1 1 calc R U . . .
C3 C 0.85241(9) 0.25303(16) 0.64140(8) 0.0194(3) Uani 1 1 d . . . . .
C4 C 0.77301(9) 0.29305(16) 0.62507(8) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.73045(9) 0.50144(16) 0.53650(9) 0.0178(3) Uani 1 1 d . . . . .
B1 B 0.71142(11) 0.41899(19) 0.45840(10) 0.0204(4) Uani 1 1 d . . . . .
B2 B 0.64423(11) 0.3036(2) 0.40275(10) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.56846(9) 0.35302(15) 0.35647(8) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.49560(11) 0.2754(2) 0.32680(11) 0.0346(5) Uani 1 1 d . . . . .
H24 H 0.484256 0.256750 0.275645 0.052 Uiso 1 1 calc R U . . .
H23 H 0.453417 0.328090 0.332068 0.052 Uiso 1 1 calc R U . . .
H2 H 0.500987 0.190214 0.353066 0.052 Uiso 1 1 calc R U . . .
C10 C 0.93987(10) 0.3075(2) 0.57082(10) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.962117 0.216700 0.578730 0.045 Uiso 1 1 calc R U . . .
H56 H 0.978036 0.371643 0.566565 0.045 Uiso 1 1 calc R U . . .
H57 H 0.894192 0.308638 0.526375 0.045 Uiso 1 1 calc R U . . .
C11 C 0.71829(9) 0.19039(16) 0.62781(8) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.74392(10) 0.05583(17) 0.64665(9) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.707802 -0.010542 0.648181 0.026 Uiso 1 1 calc R U . . .
C13 C 0.82127(10) 0.01826(17) 0.66310(9) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.837318 -0.071999 0.676020 0.030 Uiso 1 1 calc R U . . .
C14 C 0.87439(10) 0.11642(17) 0.66009(9) 0.0230(4) Uani 1 1 d . . . . .
H5 H 0.926544 0.090998 0.670842 0.028 Uiso 1 1 calc R U . . .
C15 C 0.63037(9) 0.21573(17) 0.60787(9) 0.0203(4) Uani 1 1 d . . . . .
H7 H 0.620354 0.313773 0.596569 0.024 Uiso 1 1 calc R U . . .
C16 C 0.58140(10) 0.13375(18) 0.53937(10) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.589564 0.037074 0.549346 0.038 Uiso 1 1 calc R U . . .
H9 H 0.597307 0.157794 0.499091 0.038 Uiso 1 1 calc R U . . .
H10 H 0.526671 0.155066 0.526798 0.038 Uiso 1 1 calc R U . . .
C17 C 0.60132(10) 0.18029(19) 0.67035(10) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.608655 0.083775 0.681178 0.040 Uiso 1 1 calc R U . . .
H12 H 0.546457 0.202568 0.655563 0.040 Uiso 1 1 calc R U . . .
H13 H 0.630659 0.232343 0.713412 0.040 Uiso 1 1 calc R U . . .
C18 C 0.79965(9) 0.56153(16) 0.51669(9) 0.0196(3) Uani 1 1 d . . . . .
N4 N 0.77542(8) 0.48939(15) 0.44816(8) 0.0242(3) Uani 1 1 d . . . . .
C20 C 0.73895(10) 0.11166(19) 0.45895(10) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.767001 0.185864 0.489882 0.041 Uiso 1 1 calc R U . . .
H14 H 0.770628 0.072948 0.433802 0.041 Uiso 1 1 calc R U . . .
H16 H 0.727554 0.042060 0.488570 0.041 Uiso 1 1 calc R U . . .
C21 C 0.62215(11) 0.05395(18) 0.35628(10) 0.0272(4) Uani 1 1 d . . . . .
H17 H 0.591205 0.004732 0.378853 0.041 Uiso 1 1 calc R U . . .
H18 H 0.658374 -0.008188 0.346932 0.041 Uiso 1 1 calc R U . . .
H19 H 0.588119 0.093360 0.310709 0.041 Uiso 1 1 calc R U . . .
C22 C 0.55714(13) 0.4944(2) 0.33112(11) 0.0426(5) Uani 1 1 d . . . . .
H22 H 0.605019 0.545023 0.354163 0.064 Uiso 1 1 calc R U . . .
H21 H 0.515787 0.535330 0.343694 0.064 Uiso 1 1 calc R U . . .
H20 H 0.543134 0.496471 0.278701 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7967(16) 0.381(2) 0.3496(13) 0.051(7) Uani 0.308(13) 1 d D . P A 1
H31 H 0.832537 0.324089 0.387123 0.076 Uiso 0.308(13) 1 calc R U P A 1
H29 H 0.815435 0.391305 0.309800 0.076 Uiso 0.308(13) 1 calc R U P A 1
H30 H 0.745636 0.338810 0.331696 0.076 Uiso 0.308(13) 1 calc R U P A 1
C23 C 0.7912(11) 0.5206(18) 0.3813(9) 0.036(4) Uani 0.308(13) 1 d D . P A 1
H28 H 0.843765 0.561980 0.396892 0.044 Uiso 0.308(13) 1 calc R U P A 1
C24 C 0.7360(10) 0.6150(8) 0.3240(5) 0.040(3) Uani 0.308(13) 1 d D . P A 1
H24A H 0.754111 0.625278 0.283782 0.060 Uiso 0.308(13) 1 calc R U P A 1
H24B H 0.684090 0.576162 0.306275 0.060 Uiso 0.308(13) 1 calc R U P A 1
H24C H 0.734886 0.703336 0.345568 0.060 Uiso 0.308(13) 1 calc R U P A 1
C25A C 0.7915(7) 0.3596(8) 0.3450(5) 0.0243(16) Uani 0.692(13) 1 d D . P A 2
H31A H 0.810515 0.280973 0.376237 0.037 Uiso 0.692(13) 1 calc R U P A 2
H29A H 0.815515 0.362142 0.308619 0.037 Uiso 0.692(13) 1 calc R U P A 2
H30A H 0.735400 0.353140 0.321027 0.037 Uiso 0.692(13) 1 calc R U P A 2
C23A C 0.8120(4) 0.4892(7) 0.3908(4) 0.0209(11) Uani 0.692(13) 1 d D . P A 2
H28A H 0.869276 0.492899 0.415639 0.025 Uiso 0.692(13) 1 calc R U P A 2
C24A C 0.7861(4) 0.6162(3) 0.3434(2) 0.0359(13) Uani 0.692(13) 1 d D . P A 2
H24D H 0.809514 0.616274 0.306578 0.054 Uiso 0.692(13) 1 calc R U P A 2
H24E H 0.729842 0.616178 0.320058 0.054 Uiso 0.692(13) 1 calc R U P A 2
H24F H 0.802549 0.696809 0.373585 0.054 Uiso 0.692(13) 1 calc R U P A 2
C26 C 0.91412(10) 0.70136(18) 0.52764(10) 0.0253(4) Uani 1 1 d . . . . .
H38 H 0.918727 0.644692 0.487840 0.030 Uiso 1 1 calc R U . . .
C27 C 0.99102(12) 0.7005(3) 0.59265(12) 0.0459(6) Uani 1 1 d . . . . .
H33 H 0.985414 0.753178 0.632091 0.069 Uiso 1 1 calc R U . . .
H32 H 1.031576 0.740269 0.578470 0.069 Uiso 1 1 calc R U . . .
H34 H 1.004897 0.607462 0.608680 0.069 Uiso 1 1 calc R U . . .
C28 C 0.89239(14) 0.8477(2) 0.50094(17) 0.0556(7) Uani 1 1 d . . . . .
H37 H 0.844271 0.847198 0.458837 0.083 Uiso 1 1 calc R U . . .
H35 H 0.933651 0.886995 0.487628 0.083 Uiso 1 1 calc R U . . .
H36 H 0.885488 0.901400 0.539454 0.083 Uiso 1 1 calc R U . . .
C29 C 0.67455(9) 0.62063(16) 0.54069(10) 0.0218(4) Uani 1 1 d . . . . .
C30 C 0.66976(11) 0.74318(17) 0.48962(11) 0.0279(4) Uani 1 1 d . . . . .
H39 H 0.648158 0.713199 0.439340 0.042 Uiso 1 1 calc R U . . .
H40 H 0.721526 0.779896 0.499855 0.042 Uiso 1 1 calc R U . . .
H41 H 0.636601 0.813102 0.497711 0.042 Uiso 1 1 calc R U . . .
C31 C 0.71455(10) 0.66370(17) 0.62168(10) 0.0235(4) Uani 1 1 d . . . . .
H43 H 0.676063 0.703127 0.639657 0.028 Uiso 1 1 calc R U . . .
H42 H 0.754697 0.732312 0.626302 0.028 Uiso 1 1 calc R U . . .
C32 C 0.75198(10) 0.53471(17) 0.66685(9) 0.0207(4) Uani 1 1 d . . . . .
C33 C 0.70735(11) 0.48586(18) 0.71526(10) 0.0262(4) Uani 1 1 d . . . . .
H44 H 0.652950 0.472180 0.685431 0.039 Uiso 1 1 calc R U . . .
H45 H 0.711535 0.553988 0.752132 0.039 Uiso 1 1 calc R U . . .
H46 H 0.729545 0.400753 0.738613 0.039 Uiso 1 1 calc R U . . .
C34 C 0.83639(10) 0.56630(19) 0.71855(10) 0.0274(4) Uani 1 1 d . . . . .
H49 H 0.860385 0.483887 0.743991 0.041 Uiso 1 1 calc R U . . .
H47 H 0.835386 0.634854 0.753633 0.041 Uiso 1 1 calc R U . . .
H48 H 0.866204 0.599927 0.690366 0.041 Uiso 1 1 calc R U . . .
C35 C 0.59084(10) 0.56866(18) 0.52492(10) 0.0256(4) Uani 1 1 d . . . . .
H52 H 0.557343 0.644950 0.524782 0.038 Uiso 1 1 calc R U . . .
H51 H 0.591090 0.504232 0.562312 0.038 Uiso 1 1 calc R U . . .
H50 H 0.571554 0.524187 0.477775 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
N1 C4 1.441(2) . ?
N1 C5 1.470(2) . ?
N1 C32 1.495(2) . ?
N2 B2 1.415(2) . ?
N2 C20 1.452(2) . ?
N2 C21 1.459(2) . ?
N3 C18 1.260(2) . ?
N3 C26 1.470(2) . ?
C1 C2 1.534(2) . ?
C1 H55 0.9600 . ?
C1 H54 0.9600 . ?
C1 H1 0.9600 . ?
C2 C3 1.521(2) . ?
C2 C10 1.538(2) . ?
C2 H53 0.9800 . ?
C3 C14 1.396(2) . ?
C3 C4 1.419(2) . ?
C4 C11 1.426(2) . ?
C5 C18 1.561(2) . ?
C5 C29 1.565(2) . ?
C5 B1 1.643(2) . ?
B1 N4 1.428(2) . ?
B1 B2 1.724(3) . ?
B2 N5 1.432(2) . ?
N5 C22 1.449(2) . ?
N5 C9 1.453(2) . ?
C9 H24 0.9600 . ?
C9 H23 0.9600 . ?
C9 H2 0.9600 . ?
C10 H3 0.9600 . ?
C10 H56 0.9600 . ?
C10 H57 0.9600 . ?
C11 C12 1.392(2) . ?
C11 C15 1.527(2) . ?
C12 C13 1.378(2) . ?
C12 H4 0.9300 . ?
C13 C14 1.376(2) . ?
C13 H6 0.9300 . ?
C14 H5 0.9300 . ?
C15 C16 1.533(2) . ?
C15 C17 1.534(2) . ?
C15 H7 0.9800 . ?
C16 H8 0.9600 . ?
C16 H9 0.9600 . ?
C16 H10 0.9600 . ?
C17 H11 0.9600 . ?
C17 H12 0.9600 . ?
C17 H13 0.9600 . ?
C18 N4 1.430(2) . ?
N4 C23 1.47(2) . ?
N4 C23A 1.497(8) . ?
C20 H15 0.9600 . ?
C20 H14 0.9600 . ?
C20 H16 0.9600 . ?
C21 H17 0.9600 . ?
C21 H18 0.9600 . ?
C21 H19 0.9600 . ?
C22 H22 0.9600 . ?
C22 H21 0.9600 . ?
C22 H20 0.9600 . ?
C25 C23 1.509(14) . ?
C25 H31 0.9600 . ?
C25 H29 0.9600 . ?
C25 H30 0.9600 . ?
C23 C24 1.512(12) . ?
C23 H28 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25A C23A 1.511(7) . ?
C25A H31A 0.9600 . ?
C25A H29A 0.9600 . ?
C25A H30A 0.9600 . ?
C23A C24A 1.510(6) . ?
C23A H28A 0.9800 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C26 C27 1.511(3) . ?
C26 C28 1.516(3) . ?
C26 H38 0.9800 . ?
C27 H33 0.9600 . ?
C27 H32 0.9600 . ?
C27 H34 0.9600 . ?
C28 H37 0.9600 . ?
C28 H35 0.9600 . ?
C28 H36 0.9600 . ?
C29 C35 1.529(2) . ?
C29 C30 1.535(2) . ?
C29 C31 1.539(2) . ?
C30 H39 0.9600 . ?
C30 H40 0.9600 . ?
C30 H41 0.9600 . ?
C31 C32 1.542(2) . ?
C31 H43 0.9700 . ?
C31 H42 0.9700 . ?
C32 C33 1.529(2) . ?
C32 C34 1.534(2) . ?
C33 H44 0.9600 . ?
C33 H45 0.9600 . ?
C33 H46 0.9600 . ?
C34 H49 0.9600 . ?
C34 H47 0.9600 . ?
C34 H48 0.9600 . ?
C35 H52 0.9600 . ?
C35 H51 0.9600 . ?
C35 H50 0.9600 . ?

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
C4 N1 C5 125.78(12) . . ?
C4 N1 C32 121.31(12) . . ?
C5 N1 C32 111.41(12) . . ?
B2 N2 C20 122.00(14) . . ?
B2 N2 C21 126.81(14) . . ?
C20 N2 C21 111.17(13) . . ?
C18 N3 C26 126.07(15) . . ?
C2 C1 H55 109.5 . . ?
C2 C1 H54 109.5 . . ?
H55 C1 H54 109.5 . . ?
C2 C1 H1 109.5 . . ?
H55 C1 H1 109.5 . . ?
H54 C1 H1 109.5 . . ?
C3 C2 C1 112.77(14) . . ?
C3 C2 C10 110.46(14) . . ?
C1 C2 C10 109.34(14) . . ?
C3 C2 H53 108.0 . . ?
C1 C2 H53 108.0 . . ?
C10 C2 H53 108.0 . . ?
C14 C3 C4 119.46(15) . . ?
C14 C3 C2 116.28(14) . . ?
C4 C3 C2 124.17(14) . . ?
C3 C4 C11 118.09(14) . . ?
C3 C4 N1 122.44(14) . . ?
C11 C4 N1 119.45(14) . . ?
N1 C5 C18 119.92(13) . . ?
N1 C5 C29 101.38(13) . . ?
C18 C5 C29 109.67(12) . . ?
N1 C5 B1 123.93(13) . . ?
C18 C5 B1 82.57(12) . . ?
C29 C5 B1 119.14(13) . . ?
N4 B1 C5 89.30(13) . . ?
N4 B1 B2 130.83(15) . . ?
C5 B1 B2 139.80(15) . . ?
N2 B2 N5 122.61(15) . . ?
N2 B2 B1 118.61(15) . . ?
N5 B2 B1 118.77(15) . . ?
B2 N5 C22 121.24(15) . . ?
B2 N5 C9 127.65(15) . . ?
C22 N5 C9 111.07(15) . . ?
N5 C9 H24 109.5 . . ?
N5 C9 H23 109.5 . . ?
H24 C9 H23 109.5 . . ?
N5 C9 H2 109.5 . . ?
H24 C9 H2 109.5 . . ?
H23 C9 H2 109.5 . . ?
C2 C10 H3 109.5 . . ?
C2 C10 H56 109.5 . . ?
H3 C10 H56 109.5 . . ?
C2 C10 H57 109.5 . . ?
H3 C10 H57 109.5 . . ?
H56 C10 H57 109.5 . . ?
C12 C11 C4 119.64(15) . . ?
C12 C11 C15 116.09(14) . . ?
C4 C11 C15 124.22(14) . . ?
C13 C12 C11 121.85(16) . . ?
C13 C12 H4 119.1 . . ?
C11 C12 H4 119.1 . . ?
C14 C13 C12 118.93(15) . . ?
C14 C13 H6 120.5 . . ?
C12 C13 H6 120.5 . . ?
C13 C14 C3 122.03(15) . . ?
C13 C14 H5 119.0 . . ?
C3 C14 H5 119.0 . . ?
C11 C15 C16 111.35(13) . . ?
C11 C15 C17 113.26(14) . . ?
C16 C15 C17 108.41(14) . . ?
C11 C15 H7 107.9 . . ?
C16 C15 H7 107.9 . . ?
C17 C15 H7 107.9 . . ?
C15 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C15 C16 H10 109.5 . . ?
H8 C16 H10 109.5 . . ?
H9 C16 H10 109.5 . . ?
C15 C17 H11 109.5 . . ?
C15 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C15 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
N3 C18 N4 137.87(16) . . ?
N3 C18 C5 129.54(15) . . ?
N4 C18 C5 92.56(12) . . ?
B1 N4 C18 95.46(13) . . ?
B1 N4 C23 131.2(7) . . ?
C18 N4 C23 129.5(7) . . ?
B1 N4 C23A 135.5(3) . . ?
C18 N4 C23A 129.0(3) . . ?
N2 C20 H15 109.5 . . ?
N2 C20 H14 109.5 . . ?
H15 C20 H14 109.5 . . ?
N2 C20 H16 109.5 . . ?
H15 C20 H16 109.5 . . ?
H14 C20 H16 109.5 . . ?
N2 C21 H17 109.5 . . ?
N2 C21 H18 109.5 . . ?
H17 C21 H18 109.5 . . ?
N2 C21 H19 109.5 . . ?
H17 C21 H19 109.5 . . ?
H18 C21 H19 109.5 . . ?
N5 C22 H22 109.5 . . ?
N5 C22 H21 109.5 . . ?
H22 C22 H21 109.5 . . ?
N5 C22 H20 109.5 . . ?
H22 C22 H20 109.5 . . ?
H21 C22 H20 109.5 . . ?
C23 C25 H31 109.5 . . ?
C23 C25 H29 109.5 . . ?
H31 C25 H29 109.5 . . ?
C23 C25 H30 109.5 . . ?
H31 C25 H30 109.5 . . ?
H29 C25 H30 109.5 . . ?
N4 C23 C25 104.0(15) . . ?
N4 C23 C24 119.3(12) . . ?
C25 C23 C24 111.6(14) . . ?
N4 C23 H28 107.1 . . ?
C25 C23 H28 107.1 . . ?
C24 C23 H28 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C25A H31A 109.5 . . ?
C23A C25A H29A 109.5 . . ?
H31A C25A H29A 109.5 . . ?
C23A C25A H30A 109.5 . . ?
H31A C25A H30A 109.5 . . ?
H29A C25A H30A 109.5 . . ?
N4 C23A C24A 109.3(4) . . ?
N4 C23A C25A 111.2(7) . . ?
C24A C23A C25A 111.4(6) . . ?
N4 C23A H28A 108.3 . . ?
C24A C23A H28A 108.3 . . ?
C25A C23A H28A 108.3 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N3 C26 C27 108.27(15) . . ?
N3 C26 C28 108.71(15) . . ?
C27 C26 C28 109.92(18) . . ?
N3 C26 H38 110.0 . . ?
C27 C26 H38 110.0 . . ?
C28 C26 H38 110.0 . . ?
C26 C27 H33 109.5 . . ?
C26 C27 H32 109.5 . . ?
H33 C27 H32 109.5 . . ?
C26 C27 H34 109.5 . . ?
H33 C27 H34 109.5 . . ?
H32 C27 H34 109.5 . . ?
C26 C28 H37 109.5 . . ?
C26 C28 H35 109.5 . . ?
H37 C28 H35 109.5 . . ?
C26 C28 H36 109.5 . . ?
H37 C28 H36 109.5 . . ?
H35 C28 H36 109.5 . . ?
C35 C29 C30 107.94(14) . . ?
C35 C29 C31 111.29(15) . . ?
C30 C29 C31 110.46(14) . . ?
C35 C29 C5 111.52(13) . . ?
C30 C29 C5 115.16(14) . . ?
C31 C29 C5 100.37(12) . . ?
C29 C30 H39 109.5 . . ?
C29 C30 H40 109.5 . . ?
H39 C30 H40 109.5 . . ?
C29 C30 H41 109.5 . . ?
H39 C30 H41 109.5 . . ?
H40 C30 H41 109.5 . . ?
C29 C31 C32 108.20(13) . . ?
C29 C31 H43 110.1 . . ?
C32 C31 H43 110.1 . . ?
C29 C31 H42 110.1 . . ?
C32 C31 H42 110.1 . . ?
H43 C31 H42 108.4 . . ?
N1 C32 C33 111.85(13) . . ?
N1 C32 C34 114.03(13) . . ?
C33 C32 C34 106.74(14) . . ?
N1 C32 C31 101.84(13) . . ?
C33 C32 C31 112.39(14) . . ?
C34 C32 C31 110.09(14) . . ?
C32 C33 H44 109.5 . . ?
C32 C33 H45 109.5 . . ?
H44 C33 H45 109.5 . . ?
C32 C33 H46 109.5 . . ?
H44 C33 H46 109.5 . . ?
H45 C33 H46 109.5 . . ?
C32 C34 H49 109.5 . . ?
C32 C34 H47 109.5 . . ?
H49 C34 H47 109.5 . . ?
C32 C34 H48 109.5 . . ?
H49 C34 H48 109.5 . . ?
H47 C34 H48 109.5 . . ?
C29 C35 H52 109.5 . . ?
C29 C35 H51 109.5 . . ?
H52 C35 H51 109.5 . . ?
C29 C35 H50 109.5 . . ?
H52 C35 H50 109.5 . . ?
H51 C35 H50 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 C2 C3 C14 -55.4(2) . . . . ?
C10 C2 C3 C14 67.30(18) . . . . ?
C1 C2 C3 C4 127.89(17) . . . . ?
C10 C2 C3 C4 -109.44(17) . . . . ?
C14 C3 C4 C11 -0.6(2) . . . . ?
C2 C3 C4 C11 176.03(14) . . . . ?
C14 C3 C4 N1 177.94(14) . . . . ?
C2 C3 C4 N1 -5.4(2) . . . . ?
C5 N1 C4 C3 78.4(2) . . . . ?
C32 N1 C4 C3 -86.40(19) . . . . ?
C5 N1 C4 C11 -103.09(18) . . . . ?
C32 N1 C4 C11 92.12(17) . . . . ?
C4 N1 C5 C18 -80.99(19) . . . . ?
C32 N1 C5 C18 85.08(16) . . . . ?
C4 N1 C5 C29 158.21(14) . . . . ?
C32 N1 C5 C29 -35.72(15) . . . . ?
C4 N1 C5 B1 21.0(2) . . . . ?
C32 N1 C5 B1 -172.97(14) . . . . ?
N1 C5 B1 N4 -123.71(15) . . . . ?
C18 C5 B1 N4 -2.48(12) . . . . ?
C29 C5 B1 N4 105.93(15) . . . . ?
N1 C5 B1 B2 59.5(3) . . . . ?
C18 C5 B1 B2 -179.2(2) . . . . ?
C29 C5 B1 B2 -70.8(3) . . . . ?
C20 N2 B2 N5 -172.24(16) . . . . ?
C21 N2 B2 N5 9.7(3) . . . . ?
C20 N2 B2 B1 6.9(2) . . . . ?
C21 N2 B2 B1 -171.17(15) . . . . ?
N4 B1 B2 N2 83.3(2) . . . . ?
C5 B1 B2 N2 -101.0(2) . . . . ?
N4 B1 B2 N5 -97.5(2) . . . . ?
C5 B1 B2 N5 78.2(3) . . . . ?
N2 B2 N5 C22 -154.42(18) . . . . ?
B1 B2 N5 C22 26.5(2) . . . . ?
N2 B2 N5 C9 23.4(3) . . . . ?
B1 B2 N5 C9 -155.74(17) . . . . ?
C3 C4 C11 C12 0.4(2) . . . . ?
N1 C4 C11 C12 -178.14(14) . . . . ?
C3 C4 C11 C15 -176.69(14) . . . . ?
N1 C4 C11 C15 4.7(2) . . . . ?
C4 C11 C12 C13 0.2(2) . . . . ?
C15 C11 C12 C13 177.53(15) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C3 0.5(3) . . . . ?
C4 C3 C14 C13 0.2(2) . . . . ?
C2 C3 C14 C13 -176.73(15) . . . . ?
C12 C11 C15 C16 -62.65(19) . . . . ?
C4 C11 C15 C16 114.59(17) . . . . ?
C12 C11 C15 C17 59.84(19) . . . . ?
C4 C11 C15 C17 -122.93(17) . . . . ?
C26 N3 C18 N4 -0.2(3) . . . . ?
C26 N3 C18 C5 -177.43(15) . . . . ?
N1 C5 C18 N3 -54.3(2) . . . . ?
C29 C5 C18 N3 62.3(2) . . . . ?
B1 C5 C18 N3 -179.36(18) . . . . ?
N1 C5 C18 N4 127.54(14) . . . . ?
C29 C5 C18 N4 -115.87(13) . . . . ?
B1 C5 C18 N4 2.48(12) . . . . ?
C5 B1 N4 C18 2.70(13) . . . . ?
B2 B1 N4 C18 179.94(17) . . . . ?
C5 B1 N4 C23 -156.2(9) . . . . ?
B2 B1 N4 C23 21.1(9) . . . . ?
C5 B1 N4 C23A 179.5(4) . . . . ?
B2 B1 N4 C23A -3.3(5) . . . . ?
N3 C18 N4 B1 179.3(2) . . . . ?
C5 C18 N4 B1 -2.85(13) . . . . ?
N3 C18 N4 C23 -21.3(9) . . . . ?
C5 C18 N4 C23 156.6(9) . . . . ?
N3 C18 N4 C23A 2.2(4) . . . . ?
C5 C18 N4 C23A -180.0(3) . . . . ?
B1 N4 C23 C25 -61.0(17) . . . . ?
C18 N4 C23 C25 146.7(12) . . . . ?
B1 N4 C23 C24 64.1(17) . . . . ?
C18 N4 C23 C24 -88.2(14) . . . . ?
B1 N4 C23A C24A 103.2(5) . . . . ?
C18 N4 C23A C24A -80.9(5) . . . . ?
B1 N4 C23A C25A -20.2(8) . . . . ?
C18 N4 C23A C25A 155.7(5) . . . . ?
C18 N3 C26 C27 -137.07(18) . . . . ?
C18 N3 C26 C28 103.5(2) . . . . ?
N1 C5 C29 C35 -78.18(16) . . . . ?
C18 C5 C29 C35 154.07(14) . . . . ?
B1 C5 C29 C35 61.66(19) . . . . ?
N1 C5 C29 C30 158.38(14) . . . . ?
C18 C5 C29 C30 30.63(19) . . . . ?
B1 C5 C29 C30 -61.78(19) . . . . ?
N1 C5 C29 C31 39.78(14) . . . . ?
C18 C5 C29 C31 -87.97(15) . . . . ?
B1 C5 C29 C31 179.62(14) . . . . ?
C35 C29 C31 C32 85.84(16) . . . . ?
C30 C29 C31 C32 -154.27(14) . . . . ?
C5 C29 C31 C32 -32.29(16) . . . . ?
C4 N1 C32 C33 -57.56(19) . . . . ?
C5 N1 C32 C33 135.66(14) . . . . ?
C4 N1 C32 C34 63.69(19) . . . . ?
C5 N1 C32 C34 -103.10(16) . . . . ?
C4 N1 C32 C31 -177.77(13) . . . . ?
C5 N1 C32 C31 15.44(16) . . . . ?
C29 C31 C32 N1 11.89(16) . . . . ?
C29 C31 C32 C33 -107.94(15) . . . . ?
C29 C31 C32 C34 133.21(14) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_copr072_0m
_database_code_depnum_ccdc_archive 'CCDC 2018685'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H65 B2 N5'
_chemical_formula_sum            'C37 H65 B2 N5'
_chemical_formula_weight         601.56

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

_space_group_crystal_system      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                   9.710(2)
_cell_length_b                   11.400(2)
_cell_length_c                   18.312(4)
_cell_angle_alpha                88.070(5)
_cell_angle_beta                 79.880(5)
_cell_angle_gamma                65.914(5)
_cell_volume                     1820.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4471
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31151
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7530
_reflns_number_gt                4924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.6189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7530
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.012
_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
N1 N 0.22216(17) 0.33791(14) 0.20494(8) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.15154(16) 0.17828(14) 0.35833(8) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.43889(17) 0.13175(14) 0.22498(8) 0.0164(3) Uani 1 1 d . . . . .
N4 N -0.19027(17) 0.47891(14) 0.23143(8) 0.0194(4) Uani 1 1 d . . . . .
N5 N -0.12345(18) 0.62517(14) 0.30303(9) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.1988(3) 0.5691(2) 0.01212(12) 0.0344(6) Uani 1 1 d . . . . .
H55 H 0.2374 0.5963 -0.0349 0.041 Uiso 1 1 calc R U . . .
H1 H 0.0910 0.6252 0.0262 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2849(3) 0.5814(2) 0.07060(11) 0.0357(6) Uani 1 1 d . . . . .
H56 H 0.2644 0.6712 0.0782 0.043 Uiso 1 1 calc R U . . .
H57 H 0.3942 0.5347 0.0533 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2385(3) 0.52896(19) 0.14393(11) 0.0286(5) Uani 1 1 d . . . . .
H58 H 0.1317 0.5813 0.1639 0.034 Uiso 1 1 calc R U . . .
H59 H 0.2997 0.5339 0.1793 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2609(2) 0.38955(17) 0.13364(10) 0.0175(4) Uani 1 1 d . . . . .
H50 H 0.3697 0.3387 0.1143 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3134(2) 0.22931(17) 0.24168(10) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.19674(19) 0.27202(17) 0.31592(9) 0.0131(4) Uani 1 1 d . . . . .
C7 C 0.0339(2) 0.13993(16) 0.34478(9) 0.0140(4) Uani 1 1 d . . . . .
C8 C -0.1144(2) 0.19564(17) 0.38954(10) 0.0153(4) Uani 1 1 d . . . . .
C9 C -0.2271(2) 0.15556(18) 0.37830(10) 0.0185(4) Uani 1 1 d . . . . .
H28 H -0.3230 0.1910 0.4085 0.022 Uiso 1 1 calc R U . . .
C10 C -0.2002(2) 0.06471(17) 0.32356(10) 0.0191(4) Uani 1 1 d . . . . .
H2 H -0.2768 0.0391 0.3168 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8330(2) -0.02862(19) 0.05239(11) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.8917 -0.0519 0.0025 0.031 Uiso 1 1 calc R U . . .
H4 H 0.9037 -0.0612 0.0871 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7514(2) 0.11758(19) 0.06228(11) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.8271 0.1539 0.0570 0.029 Uiso 1 1 calc R U . . .
H5 H 0.6901 0.1509 0.0238 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6485(2) 0.15880(18) 0.13809(10) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.5959 0.2518 0.1419 0.023 Uiso 1 1 calc R U . . .
H65 H 0.7109 0.1318 0.1766 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5305(2) 0.10029(17) 0.15010(10) 0.0167(4) Uani 1 1 d . . . . .
H64 H 0.4629 0.1319 0.1133 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2677(2) 0.31852(18) 0.37337(10) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.1422(2) 0.41471(19) 0.43125(11) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.0992 0.3694 0.4667 0.034 Uiso 1 1 calc R U . . .
H8 H 0.0633 0.4745 0.4070 0.034 Uiso 1 1 calc R U . . .
H10 H 0.1855 0.4605 0.4562 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3784(2) 0.37847(19) 0.33892(11) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.4210 0.4000 0.3773 0.032 Uiso 1 1 calc R U . . .
H11 H 0.3239 0.4549 0.3144 0.032 Uiso 1 1 calc R U . . .
H13 H 0.4594 0.3181 0.3035 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3529(2) 0.19132(18) 0.40859(10) 0.0197(4) Uani 1 1 d . . . . .
H37 H 0.3619 0.2075 0.4588 0.024 Uiso 1 1 calc R U . . .
H14 H 0.4551 0.1468 0.3800 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2603(2) 0.10860(17) 0.40932(10) 0.0170(4) Uani 1 1 d . . . . .
C20 C 0.3689(2) -0.02863(18) 0.38153(11) 0.0231(5) Uani 1 1 d . . . . .
H17 H 0.3105 -0.0781 0.3780 0.035 Uiso 1 1 calc R U . . .
H16 H 0.4380 -0.0671 0.4156 0.035 Uiso 1 1 calc R U . . .
H15 H 0.4264 -0.0268 0.3335 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1761(2) 0.10119(19) 0.48675(10) 0.0225(5) Uani 1 1 d . . . . .
H18 H 0.1139 0.1866 0.5076 0.034 Uiso 1 1 calc R U . . .
H19 H 0.2494 0.0558 0.5179 0.034 Uiso 1 1 calc R U . . .
H20 H 0.1121 0.0566 0.4835 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0601(2) 0.04675(17) 0.28847(10) 0.0151(4) Uani 1 1 d . . . . .
C23 C 0.2104(2) -0.01718(17) 0.23402(10) 0.0172(4) Uani 1 1 d . . . . .
H27 H 0.2865 0.0080 0.2494 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1902(2) 0.02910(19) 0.15572(10) 0.0227(5) Uani 1 1 d . . . . .
H22 H 0.1123 0.0091 0.1405 0.034 Uiso 1 1 calc R U . . .
H23 H 0.2852 -0.0131 0.1220 0.034 Uiso 1 1 calc R U . . .
H21 H 0.1604 0.1204 0.1555 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2717(2) -0.16425(18) 0.23341(12) 0.0255(5) Uani 1 1 d . . . . .
H26 H 0.2792 -0.1926 0.2831 0.038 Uiso 1 1 calc R U . . .
H25 H 0.3712 -0.2009 0.2026 0.038 Uiso 1 1 calc R U . . .
H24 H 0.2030 -0.1913 0.2142 0.038 Uiso 1 1 calc R U . . .
C26 C -0.0579(2) 0.01280(17) 0.27920(10) 0.0187(4) Uani 1 1 d . . . . .
H36 H -0.0400 -0.0472 0.2416 0.022 Uiso 1 1 calc R U . . .
C27 C -0.1630(2) 0.30292(17) 0.44831(10) 0.0172(4) Uani 1 1 d . . . . .
H29 H -0.0736 0.3209 0.4512 0.021 Uiso 1 1 calc R U . . .
C28 C -0.2883(2) 0.42621(18) 0.42662(11) 0.0234(5) Uani 1 1 d . . . . .
H32 H -0.2541 0.4480 0.3777 0.035 Uiso 1 1 calc R U . . .
H30 H -0.3095 0.4951 0.4615 0.035 Uiso 1 1 calc R U . . .
H31 H -0.3798 0.4127 0.4271 0.035 Uiso 1 1 calc R U . . .
C29 C -0.2200(2) 0.26697(19) 0.52540(10) 0.0231(5) Uani 1 1 d . . . . .
H33 H -0.3110 0.2533 0.5246 0.035 Uiso 1 1 calc R U . . .
H34 H -0.2428 0.3354 0.5608 0.035 Uiso 1 1 calc R U . . .
H35 H -0.1421 0.1896 0.5392 0.035 Uiso 1 1 calc R U . . .
B2 B 0.0934(2) 0.3815(2) 0.26482(11) 0.0151(4) Uani 1 1 d . . . . .
B1 B -0.0853(2) 0.5040(2) 0.26675(12) 0.0173(5) Uani 1 1 d . . . . .
C32 C -0.3315(2) 0.5730(2) 0.21173(12) 0.0321(5) Uani 1 1 d . . . . .
H38 H -0.4171 0.5745 0.2477 0.048 Uiso 1 1 calc R U . . .
H40 H -0.3414 0.5501 0.1635 0.048 Uiso 1 1 calc R U . . .
H39 H -0.3294 0.6565 0.2109 0.048 Uiso 1 1 calc R U . . .
C33 C -0.1694(2) 0.34890(18) 0.21360(11) 0.0231(5) Uani 1 1 d . . . . .
H41 H -0.0734 0.2889 0.2252 0.035 Uiso 1 1 calc R U . . .
H42 H -0.1696 0.3402 0.1617 0.035 Uiso 1 1 calc R U . . .
H43 H -0.2514 0.3317 0.2422 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0078(2) 0.66822(19) 0.31573(12) 0.0283(5) Uani 1 1 d . . . . .
H45 H 0.0921 0.6003 0.3013 0.042 Uiso 1 1 calc R U . . .
H46 H -0.0235 0.6910 0.3675 0.042 Uiso 1 1 calc R U . . .
H44 H -0.0156 0.7418 0.2869 0.042 Uiso 1 1 calc R U . . .
C35 C -0.2760(2) 0.72016(19) 0.33257(12) 0.0301(5) Uani 1 1 d . . . . .
H47 H -0.3487 0.6823 0.3347 0.045 Uiso 1 1 calc R U . . .
H49 H -0.3024 0.7921 0.3009 0.045 Uiso 1 1 calc R U . . .
H48 H -0.2780 0.7488 0.3816 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2166(3) 0.4311(2) 0.00292(11) 0.0303(5) Uani 1 1 d . . . . .
H54 H 0.3226 0.3770 -0.0175 0.036 Uiso 1 1 calc R U . . .
H53 H 0.1537 0.4276 -0.0319 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1699(2) 0.37884(19) 0.07663(10) 0.0243(5) Uani 1 1 d . . . . .
H51 H 0.0613 0.4270 0.0948 0.029 Uiso 1 1 calc R U . . .
H52 H 0.1882 0.2895 0.0692 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6150(2) -0.04633(18) 0.14109(11) 0.0222(4) Uani 1 1 d . . . . .
H61 H 0.6766 -0.0775 0.1796 0.027 Uiso 1 1 calc R U . . .
H60 H 0.5406 -0.0840 0.1473 0.027 Uiso 1 1 calc R U . . .
C39 C 0.7179(2) -0.08951(19) 0.06568(11) 0.0265(5) Uani 1 1 d . . . . .
H62 H 0.6556 -0.0654 0.0271 0.032 Uiso 1 1 calc R U . . .
H63 H 0.7723 -0.1824 0.0631 0.032 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
N1 C5 1.424(2) . ?
N1 B2 1.435(2) . ?
N1 C4 1.466(2) . ?
N2 C7 1.439(2) . ?
N2 C6 1.464(2) . ?
N2 C19 1.494(2) . ?
N3 C5 1.266(2) . ?
N3 C14 1.464(2) . ?
N4 B1 1.421(3) . ?
N4 C32 1.452(2) . ?
N4 C33 1.452(2) . ?
N5 B1 1.430(3) . ?
N5 C34 1.451(3) . ?
N5 C35 1.452(2) . ?
C1 C2 1.512(3) . ?
C1 C36 1.523(3) . ?
C1 H55 0.9700 . ?
C1 H1 0.9700 . ?
C2 C3 1.522(3) . ?
C2 H56 0.9700 . ?
C2 H57 0.9700 . ?
C3 C4 1.527(3) . ?
C3 H58 0.9700 . ?
C3 H59 0.9700 . ?
C4 C37 1.519(3) . ?
C4 H50 0.9800 . ?
C5 C6 1.556(2) . ?
C6 C15 1.566(2) . ?
C6 B2 1.634(3) . ?
C7 C22 1.420(2) . ?
C7 C8 1.422(2) . ?
C8 C9 1.393(3) . ?
C8 C27 1.522(2) . ?
C9 C10 1.379(3) . ?
C9 H28 0.9300 . ?
C10 C26 1.375(3) . ?
C10 H2 0.9300 . ?
C11 C39 1.522(3) . ?
C11 C12 1.526(3) . ?
C11 H3 0.9700 . ?
C11 H4 0.9700 . ?
C12 C13 1.523(2) . ?
C12 H6 0.9700 . ?
C12 H5 0.9700 . ?
C13 C14 1.527(2) . ?
C13 H7 0.9700 . ?
C13 H65 0.9700 . ?
C14 C38 1.532(2) . ?
C14 H64 0.9800 . ?
C15 C16 1.531(2) . ?
C15 C18 1.532(3) . ?
C15 C17 1.533(2) . ?
C16 H9 0.9600 . ?
C16 H8 0.9600 . ?
C16 H10 0.9600 . ?
C17 H12 0.9600 . ?
C17 H11 0.9600 . ?
C17 H13 0.9600 . ?
C18 C19 1.544(3) . ?
C18 H37 0.9700 . ?
C18 H14 0.9700 . ?
C19 C21 1.525(2) . ?
C19 C20 1.529(2) . ?
C20 H17 0.9600 . ?
C20 H16 0.9600 . ?
C20 H15 0.9600 . ?
C21 H18 0.9600 . ?
C21 H19 0.9600 . ?
C21 H20 0.9600 . ?
C22 C26 1.388(3) . ?
C22 C23 1.525(2) . ?
C23 C24 1.528(3) . ?
C23 C25 1.533(3) . ?
C23 H27 0.9800 . ?
C24 H22 0.9600 . ?
C24 H23 0.9600 . ?
C24 H21 0.9600 . ?
C25 H26 0.9600 . ?
C25 H25 0.9600 . ?
C25 H24 0.9600 . ?
C26 H36 0.9300 . ?
C27 C29 1.529(3) . ?
C27 C28 1.533(3) . ?
C27 H29 0.9800 . ?
C28 H32 0.9600 . ?
C28 H30 0.9600 . ?
C28 H31 0.9600 . ?
C29 H33 0.9600 . ?
C29 H34 0.9600 . ?
C29 H35 0.9600 . ?
B2 B1 1.723(3) . ?
C32 H38 0.9600 . ?
C32 H40 0.9600 . ?
C32 H39 0.9600 . ?
C33 H41 0.9600 . ?
C33 H42 0.9600 . ?
C33 H43 0.9600 . ?
C34 H45 0.9600 . ?
C34 H46 0.9600 . ?
C34 H44 0.9600 . ?
C35 H47 0.9600 . ?
C35 H49 0.9600 . ?
C35 H48 0.9600 . ?
C36 C37 1.527(3) . ?
C36 H54 0.9700 . ?
C36 H53 0.9700 . ?
C37 H51 0.9700 . ?
C37 H52 0.9700 . ?
C38 C39 1.519(3) . ?
C38 H61 0.9700 . ?
C38 H60 0.9700 . ?
C39 H62 0.9700 . ?
C39 H63 0.9700 . ?

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
C5 N1 B2 95.19(14) . . ?
C5 N1 C4 130.01(14) . . ?
B2 N1 C4 134.49(16) . . ?
C7 N2 C6 125.14(14) . . ?
C7 N2 C19 122.33(14) . . ?
C6 N2 C19 111.72(14) . . ?
C5 N3 C14 123.92(16) . . ?
B1 N4 C32 126.90(17) . . ?
B1 N4 C33 121.94(16) . . ?
C32 N4 C33 111.10(16) . . ?
B1 N5 C34 122.46(16) . . ?
B1 N5 C35 126.87(17) . . ?
C34 N5 C35 110.66(15) . . ?
C2 C1 C36 111.21(18) . . ?
C2 C1 H55 109.4 . . ?
C36 C1 H55 109.4 . . ?
C2 C1 H1 109.4 . . ?
C36 C1 H1 109.4 . . ?
H55 C1 H1 108.0 . . ?
C1 C2 C3 111.53(18) . . ?
C1 C2 H56 109.3 . . ?
C3 C2 H56 109.3 . . ?
C1 C2 H57 109.3 . . ?
C3 C2 H57 109.3 . . ?
H56 C2 H57 108.0 . . ?
C2 C3 C4 111.09(16) . . ?
C2 C3 H58 109.4 . . ?
C4 C3 H58 109.4 . . ?
C2 C3 H59 109.4 . . ?
C4 C3 H59 109.4 . . ?
H58 C3 H59 108.0 . . ?
N1 C4 C37 112.33(15) . . ?
N1 C4 C3 110.82(15) . . ?
C37 C4 C3 110.34(16) . . ?
N1 C4 H50 107.7 . . ?
C37 C4 H50 107.7 . . ?
C3 C4 H50 107.7 . . ?
N3 C5 N1 136.94(16) . . ?
N3 C5 C6 130.75(17) . . ?
N1 C5 C6 92.31(13) . . ?
N2 C6 C5 120.12(14) . . ?
N2 C6 C15 101.53(14) . . ?
C5 C6 C15 109.08(13) . . ?
N2 C6 B2 125.94(15) . . ?
C5 C6 B2 82.85(13) . . ?
C15 C6 B2 116.75(14) . . ?
C22 C7 C8 118.03(16) . . ?
C22 C7 N2 122.53(15) . . ?
C8 C7 N2 119.44(15) . . ?
C9 C8 C7 119.62(16) . . ?
C9 C8 C27 116.23(16) . . ?
C7 C8 C27 124.10(16) . . ?
C10 C9 C8 121.85(17) . . ?
C10 C9 H28 119.1 . . ?
C8 C9 H28 119.1 . . ?
C26 C10 C9 118.59(18) . . ?
C26 C10 H2 120.7 . . ?
C9 C10 H2 120.7 . . ?
C39 C11 C12 110.76(16) . . ?
C39 C11 H3 109.5 . . ?
C12 C11 H3 109.5 . . ?
C39 C11 H4 109.5 . . ?
C12 C11 H4 109.5 . . ?
H3 C11 H4 108.1 . . ?
C13 C12 C11 111.45(16) . . ?
C13 C12 H6 109.3 . . ?
C11 C12 H6 109.3 . . ?
C13 C12 H5 109.3 . . ?
C11 C12 H5 109.3 . . ?
H6 C12 H5 108.0 . . ?
C12 C13 C14 111.27(15) . . ?
C12 C13 H7 109.4 . . ?
C14 C13 H7 109.4 . . ?
C12 C13 H65 109.4 . . ?
C14 C13 H65 109.4 . . ?
H7 C13 H65 108.0 . . ?
N3 C14 C13 111.46(15) . . ?
N3 C14 C38 107.77(15) . . ?
C13 C14 C38 108.79(15) . . ?
N3 C14 H64 109.6 . . ?
C13 C14 H64 109.6 . . ?
C38 C14 H64 109.6 . . ?
C16 C15 C18 110.85(15) . . ?
C16 C15 C17 108.66(15) . . ?
C18 C15 C17 110.91(15) . . ?
C16 C15 C6 111.07(14) . . ?
C18 C15 C6 100.61(14) . . ?
C17 C15 C6 114.57(14) . . ?
C15 C16 H9 109.5 . . ?
C15 C16 H8 109.5 . . ?
H9 C16 H8 109.5 . . ?
C15 C16 H10 109.5 . . ?
H9 C16 H10 109.5 . . ?
H8 C16 H10 109.5 . . ?
C15 C17 H12 109.5 . . ?
C15 C17 H11 109.5 . . ?
H12 C17 H11 109.5 . . ?
C15 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
C15 C18 C19 107.86(15) . . ?
C15 C18 H37 110.1 . . ?
C19 C18 H37 110.1 . . ?
C15 C18 H14 110.1 . . ?
C19 C18 H14 110.1 . . ?
H37 C18 H14 108.4 . . ?
N2 C19 C21 111.76(14) . . ?
N2 C19 C20 113.43(15) . . ?
C21 C19 C20 107.56(15) . . ?
N2 C19 C18 101.96(14) . . ?
C21 C19 C18 112.68(15) . . ?
C20 C19 C18 109.49(15) . . ?
C19 C20 H17 109.5 . . ?
C19 C20 H16 109.5 . . ?
H17 C20 H16 109.5 . . ?
C19 C20 H15 109.5 . . ?
H17 C20 H15 109.5 . . ?
H16 C20 H15 109.5 . . ?
C19 C21 H18 109.5 . . ?
C19 C21 H19 109.5 . . ?
H18 C21 H19 109.5 . . ?
C19 C21 H20 109.5 . . ?
H18 C21 H20 109.5 . . ?
H19 C21 H20 109.5 . . ?
C26 C22 C7 119.51(16) . . ?
C26 C22 C23 116.26(16) . . ?
C7 C22 C23 124.20(16) . . ?
C22 C23 C24 110.49(15) . . ?
C22 C23 C25 112.00(15) . . ?
C24 C23 C25 109.76(15) . . ?
C22 C23 H27 108.2 . . ?
C24 C23 H27 108.2 . . ?
C25 C23 H27 108.2 . . ?
C23 C24 H22 109.5 . . ?
C23 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C23 C24 H21 109.5 . . ?
H22 C24 H21 109.5 . . ?
H23 C24 H21 109.5 . . ?
C23 C25 H26 109.5 . . ?
C23 C25 H25 109.5 . . ?
H26 C25 H25 109.5 . . ?
C23 C25 H24 109.5 . . ?
H26 C25 H24 109.5 . . ?
H25 C25 H24 109.5 . . ?
C10 C26 C22 122.39(17) . . ?
C10 C26 H36 118.8 . . ?
C22 C26 H36 118.8 . . ?
C8 C27 C29 112.85(15) . . ?
C8 C27 C28 110.71(15) . . ?
C29 C27 C28 109.13(15) . . ?
C8 C27 H29 108.0 . . ?
C29 C27 H29 108.0 . . ?
C28 C27 H29 108.0 . . ?
C27 C28 H32 109.5 . . ?
C27 C28 H30 109.5 . . ?
H32 C28 H30 109.5 . . ?
C27 C28 H31 109.5 . . ?
H32 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C27 C29 H33 109.5 . . ?
C27 C29 H34 109.5 . . ?
H33 C29 H34 109.5 . . ?
C27 C29 H35 109.5 . . ?
H33 C29 H35 109.5 . . ?
H34 C29 H35 109.5 . . ?
N1 B2 C6 88.76(14) . . ?
N1 B2 B1 128.76(17) . . ?
C6 B2 B1 142.48(16) . . ?
N4 B1 N5 122.50(18) . . ?
N4 B1 B2 117.46(16) . . ?
N5 B1 B2 120.05(17) . . ?
N4 C32 H38 109.5 . . ?
N4 C32 H40 109.5 . . ?
H38 C32 H40 109.5 . . ?
N4 C32 H39 109.5 . . ?
H38 C32 H39 109.5 . . ?
H40 C32 H39 109.5 . . ?
N4 C33 H41 109.5 . . ?
N4 C33 H42 109.5 . . ?
H41 C33 H42 109.5 . . ?
N4 C33 H43 109.5 . . ?
H41 C33 H43 109.5 . . ?
H42 C33 H43 109.5 . . ?
N5 C34 H45 109.5 . . ?
N5 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
N5 C34 H44 109.5 . . ?
H45 C34 H44 109.5 . . ?
H46 C34 H44 109.5 . . ?
N5 C35 H47 109.5 . . ?
N5 C35 H49 109.5 . . ?
H47 C35 H49 109.5 . . ?
N5 C35 H48 109.5 . . ?
H47 C35 H48 109.5 . . ?
H49 C35 H48 109.5 . . ?
C1 C36 C37 111.88(17) . . ?
C1 C36 H54 109.2 . . ?
C37 C36 H54 109.2 . . ?
C1 C36 H53 109.2 . . ?
C37 C36 H53 109.2 . . ?
H54 C36 H53 107.9 . . ?
C4 C37 C36 110.41(16) . . ?
C4 C37 H51 109.6 . . ?
C36 C37 H51 109.6 . . ?
C4 C37 H52 109.6 . . ?
C36 C37 H52 109.6 . . ?
H51 C37 H52 108.1 . . ?
C39 C38 C14 112.14(16) . . ?
C39 C38 H61 109.2 . . ?
C14 C38 H61 109.2 . . ?
C39 C38 H60 109.2 . . ?
C14 C38 H60 109.2 . . ?
H61 C38 H60 107.9 . . ?
C38 C39 C11 110.96(16) . . ?
C38 C39 H62 109.4 . . ?
C11 C39 H62 109.4 . . ?
C38 C39 H63 109.4 . . ?
C11 C39 H63 109.4 . . ?
H62 C39 H63 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 C1 C2 C3 -54.1(3) . . . . ?
C1 C2 C3 C4 56.0(3) . . . . ?
C5 N1 C4 C37 114.3(2) . . . . ?
B2 N1 C4 C37 -73.9(2) . . . . ?
C5 N1 C4 C3 -121.82(19) . . . . ?
B2 N1 C4 C3 50.1(3) . . . . ?
C2 C3 C4 N1 177.60(17) . . . . ?
C2 C3 C4 C37 -57.3(2) . . . . ?
C14 N3 C5 N1 -3.7(3) . . . . ?
C14 N3 C5 C6 175.16(16) . . . . ?
B2 N1 C5 N3 171.4(2) . . . . ?
C4 N1 C5 N3 -14.4(3) . . . . ?
B2 N1 C5 C6 -7.70(14) . . . . ?
C4 N1 C5 C6 166.50(17) . . . . ?
C7 N2 C6 C5 -83.6(2) . . . . ?
C19 N2 C6 C5 86.23(18) . . . . ?
C7 N2 C6 C15 156.10(15) . . . . ?
C19 N2 C6 C15 -34.04(16) . . . . ?
C7 N2 C6 B2 20.4(3) . . . . ?
C19 N2 C6 B2 -169.70(15) . . . . ?
N3 C5 C6 N2 -44.8(3) . . . . ?
N1 C5 C6 N2 134.46(16) . . . . ?
N3 C5 C6 C15 71.7(2) . . . . ?
N1 C5 C6 C15 -109.10(15) . . . . ?
N3 C5 C6 B2 -172.4(2) . . . . ?
N1 C5 C6 B2 6.79(12) . . . . ?
C6 N2 C7 C22 81.3(2) . . . . ?
C19 N2 C7 C22 -87.6(2) . . . . ?
C6 N2 C7 C8 -99.4(2) . . . . ?
C19 N2 C7 C8 91.8(2) . . . . ?
C22 C7 C8 C9 1.6(3) . . . . ?
N2 C7 C8 C9 -177.80(16) . . . . ?
C22 C7 C8 C27 -175.63(16) . . . . ?
N2 C7 C8 C27 5.0(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C27 C8 C9 C10 175.97(17) . . . . ?
C8 C9 C10 C26 0.1(3) . . . . ?
C39 C11 C12 C13 55.1(2) . . . . ?
C11 C12 C13 C14 -57.2(2) . . . . ?
C5 N3 C14 C13 91.2(2) . . . . ?
C5 N3 C14 C38 -149.48(17) . . . . ?
C12 C13 C14 N3 175.73(15) . . . . ?
C12 C13 C14 C38 57.0(2) . . . . ?
N2 C6 C15 C16 -78.04(17) . . . . ?
C5 C6 C15 C16 154.18(15) . . . . ?
B2 C6 C15 C16 62.6(2) . . . . ?
N2 C6 C15 C18 39.36(15) . . . . ?
C5 C6 C15 C18 -88.41(16) . . . . ?
B2 C6 C15 C18 -179.95(15) . . . . ?
N2 C6 C15 C17 158.37(15) . . . . ?
C5 C6 C15 C17 30.6(2) . . . . ?
B2 C6 C15 C17 -60.9(2) . . . . ?
C16 C15 C18 C19 84.64(18) . . . . ?
C17 C15 C18 C19 -154.56(14) . . . . ?
C6 C15 C18 C19 -32.93(17) . . . . ?
C7 N2 C19 C21 -55.7(2) . . . . ?
C6 N2 C19 C21 134.09(15) . . . . ?
C7 N2 C19 C20 66.1(2) . . . . ?
C6 N2 C19 C20 -104.11(17) . . . . ?
C7 N2 C19 C18 -176.31(15) . . . . ?
C6 N2 C19 C18 13.50(17) . . . . ?
C15 C18 C19 N2 13.48(17) . . . . ?
C15 C18 C19 C21 -106.47(17) . . . . ?
C15 C18 C19 C20 133.88(15) . . . . ?
C8 C7 C22 C26 -0.4(3) . . . . ?
N2 C7 C22 C26 178.99(16) . . . . ?
C8 C7 C22 C23 177.27(16) . . . . ?
N2 C7 C22 C23 -3.4(3) . . . . ?
C26 C22 C23 C24 67.3(2) . . . . ?
C7 C22 C23 C24 -110.4(2) . . . . ?
C26 C22 C23 C25 -55.4(2) . . . . ?
C7 C22 C23 C25 126.94(19) . . . . ?
C9 C10 C26 C22 1.2(3) . . . . ?
C7 C22 C26 C10 -1.1(3) . . . . ?
C23 C22 C26 C10 -178.88(17) . . . . ?
C9 C8 C27 C29 59.9(2) . . . . ?
C7 C8 C27 C29 -122.82(19) . . . . ?
C9 C8 C27 C28 -62.8(2) . . . . ?
C7 C8 C27 C28 114.53(19) . . . . ?
C5 N1 B2 C6 7.33(13) . . . . ?
C4 N1 B2 C6 -166.45(18) . . . . ?
C5 N1 B2 B1 -173.08(18) . . . . ?
C4 N1 B2 B1 13.2(3) . . . . ?
N2 C6 B2 N1 -128.99(16) . . . . ?
C5 C6 B2 N1 -6.73(12) . . . . ?
C15 C6 B2 N1 101.08(15) . . . . ?
N2 C6 B2 B1 51.5(3) . . . . ?
C5 C6 B2 B1 173.8(2) . . . . ?
C15 C6 B2 B1 -78.4(3) . . . . ?
C32 N4 B1 N5 14.7(3) . . . . ?
C33 N4 B1 N5 -162.15(17) . . . . ?
C32 N4 B1 B2 -165.37(17) . . . . ?
C33 N4 B1 B2 17.8(3) . . . . ?
C34 N5 B1 N4 -157.67(18) . . . . ?
C35 N5 B1 N4 23.1(3) . . . . ?
C34 N5 B1 B2 22.4(3) . . . . ?
C35 N5 B1 B2 -156.83(18) . . . . ?
N1 B2 B1 N4 77.6(2) . . . . ?
C6 B2 B1 N4 -103.0(3) . . . . ?
N1 B2 B1 N5 -102.5(2) . . . . ?
C6 B2 B1 N5 76.9(3) . . . . ?
C2 C1 C36 C37 54.4(3) . . . . ?
N1 C4 C37 C36 -178.77(16) . . . . ?
C3 C4 C37 C36 57.0(2) . . . . ?
C1 C36 C37 C4 -56.0(2) . . . . ?
N3 C14 C38 C39 -178.27(16) . . . . ?
C13 C14 C38 C39 -57.3(2) . . . . ?
C14 C38 C39 C11 56.8(2) . . . . ?
C12 C11 C39 C38 -54.6(2) . . . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_copr093_0ma
_database_code_depnum_ccdc_archive 'CCDC 2018686'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H52 B2 N3 P'
_chemical_formula_sum            'C27 H52 B2 N3 P'
_chemical_formula_weight         471.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.3664(10)
_cell_length_b                   9.5507(4)
_cell_length_c                   15.9131(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.197(2)
_cell_angle_gamma                90
_cell_volume                     2941.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5490
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38051
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5980
_reflns_number_gt                4268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.1376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5980
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
P1 P 0.70777(2) 0.16073(5) 0.68137(3) 0.02141(12) Uani 1 1 d . . . . .
N1 N 0.81277(7) 0.44478(14) 0.62959(8) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.54832(8) 0.3933(2) 0.65719(10) 0.0360(4) Uani 1 1 d . . . . .
B2 B 0.59935(10) 0.3371(2) 0.60475(13) 0.0245(4) Uani 1 1 d . . . . .
B1 B 0.68650(10) 0.3391(2) 0.63353(12) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.73883(8) 0.44243(17) 0.61327(10) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.84714(9) 0.40791(18) 0.70794(11) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.90165(9) 0.30845(19) 0.70961(12) 0.0250(4) Uani 1 1 d . . . . .
C8 C 0.92231(10) 0.2220(2) 0.63436(13) 0.0302(5) Uani 1 1 d . . . . .
H48 H 0.888022 0.239507 0.586939 0.036 Uiso 1 1 calc R U . . .
C9 C 0.99489(10) 0.2594(2) 0.60460(15) 0.0405(5) Uani 1 1 d . . . . .
H46 H 0.995392 0.357160 0.585957 0.061 Uiso 1 1 calc R U . . .
H47 H 1.006485 0.198140 0.557788 0.061 Uiso 1 1 calc R U . . .
H2 H 1.028911 0.246609 0.651159 0.061 Uiso 1 1 calc R U . . .
C10 C 0.80382(12) 0.7307(2) 0.80425(13) 0.0376(5) Uani 1 1 d . . . . .
H3 H 0.831035 0.730979 0.857452 0.056 Uiso 1 1 calc R U . . .
H4 H 0.766143 0.798778 0.807200 0.056 Uiso 1 1 calc R U . . .
H53 H 0.833582 0.755830 0.758164 0.056 Uiso 1 1 calc R U . . .
C11 C 0.77365(10) 0.58446(18) 0.78853(11) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.747741 0.586167 0.732966 0.031 Uiso 1 1 calc R U . . .
C12 C 0.72181(11) 0.5507(2) 0.85632(13) 0.0345(5) Uani 1 1 d . . . . .
H7 H 0.704311 0.455242 0.848082 0.052 Uiso 1 1 calc R U . . .
H6 H 0.683221 0.617051 0.852068 0.052 Uiso 1 1 calc R U . . .
H8 H 0.744817 0.558384 0.912061 0.052 Uiso 1 1 calc R U . . .
C13 C 0.82982(10) 0.47451(19) 0.78391(11) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.86635(11) 0.4402(2) 0.85808(12) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.854079 0.483540 0.909137 0.038 Uiso 1 1 calc R U . . .
C15 C 0.92011(11) 0.3447(2) 0.85934(13) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.944699 0.323178 0.910522 0.045 Uiso 1 1 calc R U . . .
C16 C 0.93736(10) 0.2815(2) 0.78585(14) 0.0352(5) Uani 1 1 d . . . . .
H52 H 0.974833 0.217279 0.786703 0.042 Uiso 1 1 calc R U . . .
C17 C 0.72031(9) 0.57585(17) 0.56064(11) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.66579(9) 0.66934(19) 0.60016(12) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.681823 0.696507 0.656998 0.040 Uiso 1 1 calc R U . . .
H11 H 0.622210 0.617716 0.603013 0.040 Uiso 1 1 calc R U . . .
H13 H 0.658541 0.753462 0.565671 0.040 Uiso 1 1 calc R U . . .
C19 C 0.78946(9) 0.65373(18) 0.55765(11) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.793811 0.699836 0.502382 0.025 Uiso 1 1 calc R U . . .
H14 H 0.792637 0.726230 0.602089 0.025 Uiso 1 1 calc R U . . .
C20 C 0.84658(9) 0.54459(17) 0.57171(10) 0.0187(4) Uani 1 1 d . . . . .
C21 C 0.86472(10) 0.47201(19) 0.48911(11) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.907185 0.417347 0.498084 0.036 Uiso 1 1 calc R U . . .
H18 H 0.871671 0.542854 0.445689 0.036 Uiso 1 1 calc R U . . .
H16 H 0.826851 0.409608 0.470935 0.036 Uiso 1 1 calc R U . . .
C22 C 0.91121(9) 0.61442(19) 0.61039(12) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.899752 0.661028 0.662921 0.038 Uiso 1 1 calc R U . . .
H21 H 0.928578 0.683733 0.570997 0.038 Uiso 1 1 calc R U . . .
H19 H 0.946785 0.543333 0.622075 0.038 Uiso 1 1 calc R U . . .
C23 C 0.69212(10) 0.5389(2) 0.47189(11) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.686030 0.624790 0.438766 0.041 Uiso 1 1 calc R U . . .
H22 H 0.647513 0.491277 0.475681 0.041 Uiso 1 1 calc R U . . .
H24 H 0.724811 0.476949 0.444601 0.041 Uiso 1 1 calc R U . . .
N24 N 0.57516(9) 0.2663(2) 0.53064(13) 0.0501(6) Uani 1 1 d . . . . .
C27 C 0.61962(11) 0.2050(2) 0.46952(13) 0.0349(5) Uani 1 1 d . . . . .
H29 H 0.667925 0.226702 0.484923 0.052 Uiso 1 1 calc R U . . .
H30 H 0.607882 0.243640 0.413721 0.052 Uiso 1 1 calc R U . . .
H31 H 0.613168 0.103276 0.468515 0.052 Uiso 1 1 calc R U . . .
C28 C 0.56401(10) 0.4600(2) 0.73722(13) 0.0360(5) Uani 1 1 d . . . . .
H34 H 0.613957 0.456568 0.749502 0.054 Uiso 1 1 calc R U . . .
H32 H 0.539951 0.410849 0.781556 0.054 Uiso 1 1 calc R U . . .
H33 H 0.548758 0.557810 0.734858 0.054 Uiso 1 1 calc R U . . .
C30 C 0.75574(11) 0.14251(19) 0.78075(12) 0.0299(4) Uani 1 1 d . . . . .
H38 H 0.732188 0.194366 0.824416 0.045 Uiso 1 1 calc R U . . .
H39 H 0.802466 0.180011 0.775398 0.045 Uiso 1 1 calc R U . . .
H37 H 0.758513 0.043283 0.796207 0.045 Uiso 1 1 calc R U . . .
C31 C 0.62921(11) 0.0662(2) 0.70274(15) 0.0407(5) Uani 1 1 d . . . . .
H42 H 0.600749 0.057398 0.650748 0.061 Uiso 1 1 calc R U . . .
H40 H 0.603396 0.117381 0.744719 0.061 Uiso 1 1 calc R U . . .
H41 H 0.640993 -0.027223 0.724314 0.061 Uiso 1 1 calc R U . . .
C32 C 0.74990(11) 0.0445(2) 0.60926(13) 0.0324(5) Uani 1 1 d . . . . .
H45 H 0.764618 -0.040893 0.639024 0.049 Uiso 1 1 calc R U . . .
H44 H 0.790339 0.091450 0.587061 0.049 Uiso 1 1 calc R U . . .
H43 H 0.717519 0.020123 0.562719 0.049 Uiso 1 1 calc R U . . .
C33 C 0.92241(12) 0.0642(2) 0.65454(16) 0.0442(6) Uani 1 1 d . . . . .
H51 H 0.962843 0.041589 0.690933 0.066 Uiso 1 1 calc R U . . .
H49 H 0.924244 0.010616 0.602157 0.066 Uiso 1 1 calc R U . . .
H50 H 0.880208 0.040061 0.683370 0.066 Uiso 1 1 calc R U . . .
C1 C 0.4764(2) 0.3237(5) 0.6626(3) 0.0291(12) Uani 0.413(3) 1 d . . P A 1
H1A H 0.469998 0.291389 0.720275 0.044 Uiso 0.413(3) 1 calc R U P A 1
H1B H 0.473285 0.243663 0.624110 0.044 Uiso 0.413(3) 1 calc R U P A 1
H1C H 0.440355 0.391901 0.646954 0.044 Uiso 0.413(3) 1 calc R U P A 1
C26 C 0.5075(2) 0.3095(5) 0.4785(3) 0.0289(12) Uani 0.413(3) 1 d . . P A 1
H26A H 0.520131 0.352370 0.425285 0.043 Uiso 0.413(3) 1 calc R U P A 1
H26B H 0.481144 0.376888 0.510926 0.043 Uiso 0.413(3) 1 calc R U P A 1
H26C H 0.479189 0.226177 0.466945 0.043 Uiso 0.413(3) 1 calc R U P A 1
C1A C 0.48266(19) 0.4564(5) 0.6221(2) 0.0527(13) Uani 0.587(3) 1 d . . P A 2
H1AA H 0.482054 0.556782 0.634974 0.079 Uiso 0.587(3) 1 calc R U P A 2
H1AB H 0.443165 0.410831 0.647439 0.079 Uiso 0.587(3) 1 calc R U P A 2
H1AC H 0.479737 0.443082 0.561049 0.079 Uiso 0.587(3) 1 calc R U P A 2
C26A C 0.5067(2) 0.1841(5) 0.5303(3) 0.0578(14) Uani 0.587(3) 1 d . . P A 2
H26D H 0.516140 0.083920 0.523984 0.087 Uiso 0.587(3) 1 calc R U P A 2
H26E H 0.476435 0.215917 0.483322 0.087 Uiso 0.587(3) 1 calc R U P A 2
H26F H 0.483868 0.200128 0.583380 0.087 Uiso 0.587(3) 1 calc R U P A 2


_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
P1 C30 1.8116(19) . ?
P1 C31 1.812(2) . ?
P1 C32 1.8129(19) . ?
P1 B1 1.904(2) . ?
N1 C6 1.435(2) . ?
N1 C5 1.446(2) . ?
N1 C20 1.494(2) . ?
N2 B2 1.423(3) . ?
N2 C28 1.446(3) . ?
N2 C1A 1.496(4) . ?
N2 C1 1.549(5) . ?
B2 N24 1.423(3) . ?
B2 B1 1.732(3) . ?
B1 C5 1.459(3) . ?
C5 C17 1.559(2) . ?
C6 C13 1.418(2) . ?
C6 C7 1.420(2) . ?
C7 C16 1.397(3) . ?
C7 C8 1.521(3) . ?
C8 C33 1.541(3) . ?
C8 C9 1.542(3) . ?
C8 H48 1.0000 . ?
C9 H46 0.9800 . ?
C9 H47 0.9800 . ?
C9 H2 0.9800 . ?
C10 C11 1.530(3) . ?
C10 H3 0.9800 . ?
C10 H4 0.9800 . ?
C10 H53 0.9800 . ?
C11 C13 1.516(3) . ?
C11 C12 1.536(3) . ?
C11 H5 1.0000 . ?
C12 H7 0.9800 . ?
C12 H6 0.9800 . ?
C12 H8 0.9800 . ?
C13 C14 1.392(3) . ?
C14 C15 1.384(3) . ?
C14 H9 0.9500 . ?
C15 C16 1.368(3) . ?
C15 H10 0.9500 . ?
C16 H52 0.9500 . ?
C17 C19 1.534(2) . ?
C17 C23 1.536(2) . ?
C17 C18 1.536(2) . ?
C18 H12 0.9800 . ?
C18 H11 0.9800 . ?
C18 H13 0.9800 . ?
C19 C20 1.530(2) . ?
C19 H15 0.9900 . ?
C19 H14 0.9900 . ?
C20 C22 1.527(2) . ?
C20 C21 1.538(2) . ?
C21 H17 0.9800 . ?
C21 H18 0.9800 . ?
C21 H16 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H19 0.9800 . ?
C23 H23 0.9800 . ?
C23 H22 0.9800 . ?
C23 H24 0.9800 . ?
N24 C27 1.447(3) . ?
N24 C26A 1.542(4) . ?
N24 C26 1.579(5) . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
C27 H31 0.9800 . ?
C28 H34 0.9800 . ?
C28 H32 0.9800 . ?
C28 H33 0.9800 . ?
C30 H38 0.9800 . ?
C30 H39 0.9800 . ?
C30 H37 0.9800 . ?
C31 H42 0.9800 . ?
C31 H40 0.9800 . ?
C31 H41 0.9800 . ?
C32 H45 0.9800 . ?
C32 H44 0.9800 . ?
C32 H43 0.9800 . ?
C33 H51 0.9800 . ?
C33 H49 0.9800 . ?
C33 H50 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
C30 P1 C31 101.21(10) . . ?
C30 P1 C32 105.40(9) . . ?
C31 P1 C32 102.43(10) . . ?
C30 P1 B1 122.06(9) . . ?
C31 P1 B1 110.50(10) . . ?
C32 P1 B1 112.98(9) . . ?
C6 N1 C5 125.15(14) . . ?
C6 N1 C20 119.52(13) . . ?
C5 N1 C20 110.72(13) . . ?
B2 N2 C28 123.75(16) . . ?
B2 N2 C1A 122.2(2) . . ?
C28 N2 C1A 107.3(2) . . ?
B2 N2 C1 121.2(2) . . ?
C28 N2 C1 107.4(2) . . ?
N2 B2 N24 116.82(17) . . ?
N2 B2 B1 122.19(17) . . ?
N24 B2 B1 120.71(17) . . ?
C5 B1 B2 128.82(16) . . ?
C5 B1 P1 123.49(13) . . ?
B2 B1 P1 106.84(13) . . ?
N1 C5 B1 131.47(15) . . ?
N1 C5 C17 106.83(13) . . ?
B1 C5 C17 121.60(15) . . ?
C13 C6 C7 118.97(16) . . ?
C13 C6 N1 120.93(15) . . ?
C7 C6 N1 120.03(16) . . ?
C16 C7 C6 118.84(18) . . ?
C16 C7 C8 116.58(17) . . ?
C6 C7 C8 124.51(16) . . ?
C7 C8 C33 111.42(17) . . ?
C7 C8 C9 112.74(17) . . ?
C33 C8 C9 107.25(17) . . ?
C7 C8 H48 108.4 . . ?
C33 C8 H48 108.4 . . ?
C9 C8 H48 108.4 . . ?
C8 C9 H46 109.5 . . ?
C8 C9 H47 109.5 . . ?
H46 C9 H47 109.5 . . ?
C8 C9 H2 109.5 . . ?
H46 C9 H2 109.5 . . ?
H47 C9 H2 109.5 . . ?
C11 C10 H3 109.5 . . ?
C11 C10 H4 109.5 . . ?
H3 C10 H4 109.5 . . ?
C11 C10 H53 109.5 . . ?
H3 C10 H53 109.5 . . ?
H4 C10 H53 109.5 . . ?
C13 C11 C10 111.71(16) . . ?
C13 C11 C12 112.24(15) . . ?
C10 C11 C12 109.41(15) . . ?
C13 C11 H5 107.8 . . ?
C10 C11 H5 107.8 . . ?
C12 C11 H5 107.8 . . ?
C11 C12 H7 109.5 . . ?
C11 C12 H6 109.5 . . ?
H7 C12 H6 109.5 . . ?
C11 C12 H8 109.5 . . ?
H7 C12 H8 109.5 . . ?
H6 C12 H8 109.5 . . ?
C14 C13 C6 119.25(18) . . ?
C14 C13 C11 117.66(17) . . ?
C6 C13 C11 123.09(15) . . ?
C15 C14 C13 121.67(19) . . ?
C15 C14 H9 119.2 . . ?
C13 C14 H9 119.2 . . ?
C16 C15 C14 119.10(18) . . ?
C16 C15 H10 120.5 . . ?
C14 C15 H10 120.5 . . ?
C15 C16 C7 122.14(19) . . ?
C15 C16 H52 118.9 . . ?
C7 C16 H52 118.9 . . ?
C19 C17 C23 111.29(15) . . ?
C19 C17 C18 110.21(14) . . ?
C23 C17 C18 106.52(14) . . ?
C19 C17 C5 103.29(13) . . ?
C23 C17 C5 111.86(14) . . ?
C18 C17 C5 113.75(14) . . ?
C17 C18 H12 109.5 . . ?
C17 C18 H11 109.5 . . ?
H12 C18 H11 109.5 . . ?
C17 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
H11 C18 H13 109.5 . . ?
C20 C19 C17 106.99(13) . . ?
C20 C19 H15 110.3 . . ?
C17 C19 H15 110.3 . . ?
C20 C19 H14 110.3 . . ?
C17 C19 H14 110.3 . . ?
H15 C19 H14 108.6 . . ?
N1 C20 C22 113.71(14) . . ?
N1 C20 C19 101.15(13) . . ?
C22 C20 C19 109.77(14) . . ?
N1 C20 C21 111.04(14) . . ?
C22 C20 C21 109.31(14) . . ?
C19 C20 C21 111.68(14) . . ?
C20 C21 H17 109.5 . . ?
C20 C21 H18 109.5 . . ?
H17 C21 H18 109.5 . . ?
C20 C21 H16 109.5 . . ?
H17 C21 H16 109.5 . . ?
H18 C21 H16 109.5 . . ?
C20 C22 H20 109.5 . . ?
C20 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C20 C22 H19 109.5 . . ?
H20 C22 H19 109.5 . . ?
H21 C22 H19 109.5 . . ?
C17 C23 H23 109.5 . . ?
C17 C23 H22 109.5 . . ?
H23 C23 H22 109.5 . . ?
C17 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
H22 C23 H24 109.5 . . ?
B2 N24 C27 124.31(17) . . ?
B2 N24 C26A 120.1(2) . . ?
C27 N24 C26A 109.0(2) . . ?
B2 N24 C26 123.5(2) . . ?
C27 N24 C26 104.8(2) . . ?
N24 C27 H29 109.5 . . ?
N24 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
N24 C27 H31 109.5 . . ?
H29 C27 H31 109.5 . . ?
H30 C27 H31 109.5 . . ?
N2 C28 H34 109.5 . . ?
N2 C28 H32 109.5 . . ?
H34 C28 H32 109.5 . . ?
N2 C28 H33 109.5 . . ?
H34 C28 H33 109.5 . . ?
H32 C28 H33 109.5 . . ?
P1 C30 H38 109.5 . . ?
P1 C30 H39 109.5 . . ?
H38 C30 H39 109.5 . . ?
P1 C30 H37 109.5 . . ?
H38 C30 H37 109.5 . . ?
H39 C30 H37 109.5 . . ?
P1 C31 H42 109.5 . . ?
P1 C31 H40 109.5 . . ?
H42 C31 H40 109.5 . . ?
P1 C31 H41 109.5 . . ?
H42 C31 H41 109.5 . . ?
H40 C31 H41 109.5 . . ?
P1 C32 H45 109.5 . . ?
P1 C32 H44 109.5 . . ?
H45 C32 H44 109.5 . . ?
P1 C32 H43 109.5 . . ?
H45 C32 H43 109.5 . . ?
H44 C32 H43 109.5 . . ?
C8 C33 H51 109.5 . . ?
C8 C33 H49 109.5 . . ?
H51 C33 H49 109.5 . . ?
C8 C33 H50 109.5 . . ?
H51 C33 H50 109.5 . . ?
H49 C33 H50 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N24 C26 H26A 109.5 . . ?
N24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C1A H1AA 109.5 . . ?
N2 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N2 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N24 C26A H26D 109.5 . . ?
N24 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N24 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
C28 N2 B2 N24 175.8(2) . . . . ?
C1A N2 B2 N24 -36.6(4) . . . . ?
C1 N2 B2 N24 30.3(3) . . . . ?
C28 N2 B2 B1 1.8(3) . . . . ?
C1A N2 B2 B1 149.4(3) . . . . ?
C1 N2 B2 B1 -143.7(3) . . . . ?
N2 B2 B1 C5 -93.9(2) . . . . ?
N24 B2 B1 C5 92.3(3) . . . . ?
N2 B2 B1 P1 96.6(2) . . . . ?
N24 B2 B1 P1 -77.2(2) . . . . ?
C6 N1 C5 B1 -44.6(3) . . . . ?
C20 N1 C5 B1 159.83(17) . . . . ?
C6 N1 C5 C17 138.96(15) . . . . ?
C20 N1 C5 C17 -16.61(17) . . . . ?
B2 B1 C5 N1 -174.48(17) . . . . ?
P1 B1 C5 N1 -6.5(3) . . . . ?
B2 B1 C5 C17 1.5(3) . . . . ?
P1 B1 C5 C17 169.50(12) . . . . ?
C5 N1 C6 C13 -55.1(2) . . . . ?
C20 N1 C6 C13 98.46(19) . . . . ?
C5 N1 C6 C7 127.98(18) . . . . ?
C20 N1 C6 C7 -78.4(2) . . . . ?
C13 C6 C7 C16 -1.3(3) . . . . ?
N1 C6 C7 C16 175.69(16) . . . . ?
C13 C6 C7 C8 175.53(17) . . . . ?
N1 C6 C7 C8 -7.5(3) . . . . ?
C16 C7 C8 C33 51.3(2) . . . . ?
C6 C7 C8 C33 -125.59(19) . . . . ?
C16 C7 C8 C9 -69.4(2) . . . . ?
C6 C7 C8 C9 113.8(2) . . . . ?
C7 C6 C13 C14 -0.3(3) . . . . ?
N1 C6 C13 C14 -177.25(16) . . . . ?
C7 C6 C13 C11 178.57(16) . . . . ?
N1 C6 C13 C11 1.7(3) . . . . ?
C10 C11 C13 C14 70.5(2) . . . . ?
C12 C11 C13 C14 -52.8(2) . . . . ?
C10 C11 C13 C6 -108.38(19) . . . . ?
C12 C11 C13 C6 128.30(18) . . . . ?
C6 C13 C14 C15 1.3(3) . . . . ?
C11 C13 C14 C15 -177.71(18) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C7 -1.2(3) . . . . ?
C6 C7 C16 C15 2.0(3) . . . . ?
C8 C7 C16 C15 -174.98(18) . . . . ?
N1 C5 C17 C19 -4.76(17) . . . . ?
B1 C5 C17 C19 178.38(15) . . . . ?
N1 C5 C17 C23 115.02(16) . . . . ?
B1 C5 C17 C23 -61.8(2) . . . . ?
N1 C5 C17 C18 -124.22(15) . . . . ?
B1 C5 C17 C18 58.9(2) . . . . ?
C23 C17 C19 C20 -96.53(16) . . . . ?
C18 C17 C19 C20 145.52(14) . . . . ?
C5 C17 C19 C20 23.65(17) . . . . ?
C6 N1 C20 C22 -8.9(2) . . . . ?
C5 N1 C20 C22 148.22(14) . . . . ?
C6 N1 C20 C19 -126.50(15) . . . . ?
C5 N1 C20 C19 30.63(16) . . . . ?
C6 N1 C20 C21 114.87(17) . . . . ?
C5 N1 C20 C21 -88.00(16) . . . . ?
C17 C19 C20 N1 -32.80(16) . . . . ?
C17 C19 C20 C22 -153.22(14) . . . . ?
C17 C19 C20 C21 85.37(17) . . . . ?
N2 B2 N24 C27 178.9(2) . . . . ?
B1 B2 N24 C27 -7.0(3) . . . . ?
N2 B2 N24 C26A -32.9(4) . . . . ?
B1 B2 N24 C26A 141.3(3) . . . . ?
N2 B2 N24 C26 33.5(4) . . . . ?
B1 B2 N24 C26 -152.4(3) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_copr087_0m
_database_code_depnum_ccdc_archive 'CCDC 2018684'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C30 H48 B2 N3 Te)'
_chemical_formula_sum            'C60 H96 B4 N6 Te2'
_chemical_formula_weight         1199.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.5211(10)
_cell_length_b                   15.9810(18)
_cell_length_c                   20.203(2)
_cell_angle_alpha                91.628(3)
_cell_angle_beta                 90.566(3)
_cell_angle_gamma                91.556(3)
_cell_volume                     3071.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9112
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53916
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.275
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14125
_reflns_number_gt                10359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0051P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14125
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.003
_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 0.47483(2) 0.34992(2) 0.82659(2) 0.01698(7) Uani 1 1 d . . . . .
Te2 Te -0.02225(2) 0.64650(2) 0.67601(2) 0.01508(7) Uani 1 1 d . . . . .
N1 N 0.7486(3) 0.20429(15) 0.77450(13) 0.0104(6) Uani 1 1 d . . . . .
N2 N 0.4936(3) 0.24573(18) 0.99785(14) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.3702(3) 0.13768(17) 0.92726(15) 0.0190(7) Uani 1 1 d . . . . .
N4 N 0.2641(3) 0.79166(15) 0.73295(13) 0.0114(6) Uani 1 1 d . . . . .
N5 N 0.1056(3) 0.73432(18) 0.50641(14) 0.0220(7) Uani 1 1 d . . . . .
N6 N -0.0849(3) 0.82788(18) 0.54275(15) 0.0239(7) Uani 1 1 d . . . . .
C1 C 0.3280(3) 0.3752(2) 0.90319(16) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.3521(4) 0.4451(2) 0.94458(18) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.4333 0.4780 0.9397 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2565(5) 0.4663(2) 0.99295(19) 0.0368(11) Uani 1 1 d . . . . .
H1 H 0.2736 0.5129 1.0207 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1375(5) 0.4187(3) 0.9997(2) 0.0414(12) Uani 1 1 d . . . . .
H2 H 0.0735 0.4329 1.0323 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1097(4) 0.3491(3) 0.9586(2) 0.0364(11) Uani 1 1 d . . . . .
H3 H 0.0276 0.3170 0.9634 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2065(4) 0.3280(2) 0.91023(19) 0.0241(9) Uani 1 1 d . . . . .
H4 H 0.1888 0.2815 0.8824 0.029 Uiso 1 1 calc R U . . .
B3 B 0.5637(4) 0.2357(2) 0.86602(19) 0.0130(8) Uani 1 1 d . . . . .
C79 C 0.6831(3) 0.19107(19) 0.83361(16) 0.0113(7) Uani 1 1 d . . . . .
C9 C 0.7139(3) 0.27154(18) 0.73062(16) 0.0115(7) Uani 1 1 d . . . . .
C10 C 0.6072(3) 0.25945(19) 0.68249(16) 0.0122(7) Uani 1 1 d . . . . .
C11 C 0.5794(3) 0.3258(2) 0.64077(16) 0.0156(7) Uani 1 1 d . . . . .
H15 H 0.5087 0.3191 0.6088 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6544(3) 0.40071(19) 0.64602(17) 0.0160(7) Uani 1 1 d . . . . .
H14 H 0.6349 0.4438 0.6176 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7583(3) 0.41140(19) 0.69368(16) 0.0149(7) Uani 1 1 d . . . . .
H6 H 0.8089 0.4620 0.6967 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7900(3) 0.3487(2) 0.73744(16) 0.0136(7) Uani 1 1 d . . . . .
C15 C 0.9046(3) 0.3674(2) 0.78889(17) 0.0174(7) Uani 1 1 d . . . . .
H10 H 0.9214 0.3160 0.8127 0.021 Uiso 1 1 calc R U . . .
C16 C 1.0433(3) 0.3956(2) 0.75630(18) 0.0229(8) Uani 1 1 d . . . . .
H8 H 1.0656 0.3566 0.7212 0.034 Uiso 1 1 calc R U . . .
H9 H 1.1176 0.3976 0.7888 0.034 Uiso 1 1 calc R U . . .
H7 H 1.0329 0.4502 0.7386 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8600(4) 0.4350(2) 0.83917(18) 0.0266(9) Uani 1 1 d . . . . .
H11 H 0.8409 0.4855 0.8165 0.040 Uiso 1 1 calc R U . . .
H13 H 0.9344 0.4457 0.8710 0.040 Uiso 1 1 calc R U . . .
H12 H 0.7770 0.4161 0.8615 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5169(3) 0.1794(2) 0.67240(17) 0.0162(7) Uani 1 1 d . . . . .
H19 H 0.5468 0.1390 0.7050 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5353(4) 0.1402(2) 0.60345(18) 0.0274(9) Uani 1 1 d . . . . .
H18 H 0.4943 0.1753 0.5711 0.041 Uiso 1 1 calc R U . . .
H17 H 0.4897 0.0859 0.6011 0.041 Uiso 1 1 calc R U . . .
H16 H 0.6336 0.1347 0.5947 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3588(3) 0.1952(2) 0.68274(19) 0.0264(9) Uani 1 1 d . . . . .
H22 H 0.3459 0.2220 0.7253 0.040 Uiso 1 1 calc R U . . .
H21 H 0.3070 0.1428 0.6806 0.040 Uiso 1 1 calc R U . . .
H20 H 0.3254 0.2307 0.6487 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8594(3) 0.1424(2) 0.75695(17) 0.0151(7) Uani 1 1 d . . . . .
C22 C 0.8050(4) 0.0767(2) 0.70587(18) 0.0262(9) Uani 1 1 d . . . . .
H23 H 0.7163 0.0538 0.7200 0.039 Uiso 1 1 calc R U . . .
H25 H 0.8713 0.0327 0.7017 0.039 Uiso 1 1 calc R U . . .
H24 H 0.7931 0.1022 0.6638 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9937(3) 0.1822(2) 0.73064(18) 0.0228(8) Uani 1 1 d . . . . .
H26 H 0.9730 0.2109 0.6907 0.034 Uiso 1 1 calc R U . . .
H27 H 1.0602 0.1395 0.7214 0.034 Uiso 1 1 calc R U . . .
H28 H 1.0327 0.2214 0.7632 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8856(3) 0.1056(2) 0.82495(17) 0.0177(8) Uani 1 1 d . . . . .
H29 H 0.9068 0.0467 0.8201 0.021 Uiso 1 1 calc R U . . .
H36 H 0.9646 0.1346 0.8470 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7524(3) 0.11630(19) 0.86555(17) 0.0141(7) Uani 1 1 d . . . . .
C26 C 0.6550(3) 0.03741(19) 0.86017(18) 0.0203(8) Uani 1 1 d . . . . .
H31 H 0.5750 0.0449 0.8881 0.031 Uiso 1 1 calc R U . . .
H32 H 0.7055 -0.0104 0.8740 0.031 Uiso 1 1 calc R U . . .
H30 H 0.6239 0.0287 0.8151 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7914(4) 0.1309(2) 0.93871(17) 0.0217(8) Uani 1 1 d . . . . .
H34 H 0.8487 0.1811 0.9439 0.033 Uiso 1 1 calc R U . . .
H35 H 0.8426 0.0842 0.9540 0.033 Uiso 1 1 calc R U . . .
H33 H 0.7074 0.1367 0.9641 0.033 Uiso 1 1 calc R U . . .
B7 B 0.4733(4) 0.2044(2) 0.9346(2) 0.0156(8) Uani 1 1 d . . . . .
C29 C 0.3859(4) 0.2521(2) 1.04816(19) 0.0335(10) Uani 1 1 d . . . . .
H38 H 0.2992 0.2276 1.0311 0.050 Uiso 1 1 calc R U . . .
H39 H 0.3727 0.3100 1.0598 0.050 Uiso 1 1 calc R U . . .
H37 H 0.4146 0.2230 1.0867 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6122(4) 0.3019(2) 1.01182(19) 0.0275(9) Uani 1 1 d . . . . .
H42 H 0.6730 0.3026 0.9742 0.041 Uiso 1 1 calc R U . . .
H41 H 0.6629 0.2831 1.0497 0.041 Uiso 1 1 calc R U . . .
H40 H 0.5794 0.3573 1.0209 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3236(4) 0.0827(2) 0.9798(2) 0.0384(11) Uani 1 1 d . . . . .
H43 H 0.2269 0.0926 0.9894 0.058 Uiso 1 1 calc R U . . .
H44 H 0.3799 0.0941 1.0189 0.058 Uiso 1 1 calc R U . . .
H45 H 0.3336 0.0254 0.9656 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3118(4) 0.1104(2) 0.8639(2) 0.0317(10) Uani 1 1 d . . . . .
H47 H 0.3515 0.1441 0.8299 0.048 Uiso 1 1 calc R U . . .
H48 H 0.2117 0.1162 0.8643 0.048 Uiso 1 1 calc R U . . .
H46 H 0.3334 0.0528 0.8554 0.048 Uiso 1 1 calc R U . . .
C33 C -0.1618(3) 0.62046(19) 0.59460(17) 0.0148(7) Uani 1 1 d . . . . .
C34 C -0.3022(4) 0.6398(2) 0.59865(19) 0.0245(9) Uani 1 1 d . . . . .
H49 H -0.3348 0.6670 0.6366 0.029 Uiso 1 1 calc R U . . .
C35 C -0.3956(4) 0.6192(2) 0.5468(2) 0.0324(10) Uani 1 1 d . . . . .
H50 H -0.4897 0.6328 0.5502 0.039 Uiso 1 1 calc R U . . .
C36 C -0.3482(4) 0.5787(2) 0.4906(2) 0.0303(10) Uani 1 1 d . . . . .
H51 H -0.4104 0.5644 0.4561 0.036 Uiso 1 1 calc R U . . .
C37 C -0.2089(4) 0.5593(2) 0.4856(2) 0.0321(10) Uani 1 1 d . . . . .
H52 H -0.1768 0.5324 0.4475 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1163(4) 0.5797(2) 0.53731(19) 0.0241(9) Uani 1 1 d . . . . .
H53 H -0.0223 0.5659 0.5336 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1943(3) 0.81005(18) 0.67527(16) 0.0117(7) Uani 1 1 d . . . . .
C40 C 0.2546(3) 0.89460(19) 0.65201(17) 0.0167(7) Uani 1 1 d . . . . .
C41 C 0.3418(3) 0.92824(19) 0.71226(17) 0.0171(8) Uani 1 1 d . . . . .
H55 H 0.4248 0.9589 0.6978 0.020 Uiso 1 1 calc R U . . .
H54 H 0.2865 0.9655 0.7396 0.020 Uiso 1 1 calc R U . . .
C42 C 0.3838(3) 0.85219(19) 0.75131(18) 0.0172(8) Uani 1 1 d . . . . .
C43 C 0.3892(4) 0.8694(2) 0.82573(19) 0.0335(10) Uani 1 1 d . . . . .
H57 H 0.3063 0.8980 0.8391 0.050 Uiso 1 1 calc R U . . .
H58 H 0.4708 0.9037 0.8369 0.050 Uiso 1 1 calc R U . . .
H56 H 0.3939 0.8173 0.8481 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2184(3) 0.72713(19) 0.77673(16) 0.0117(5) Uani 1 1 d . . . . .
C45 C 0.1076(3) 0.74492(19) 0.82116(16) 0.0117(5) Uani 1 1 d . . . . .
C46 C 0.0637(3) 0.6826(2) 0.86387(17) 0.0189(8) Uani 1 1 d . . . . .
H59 H -0.0097 0.6927 0.8928 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1276(4) 0.6063(2) 0.86381(17) 0.0188(8) Uani 1 1 d . . . . .
H60 H 0.0981 0.5658 0.8932 0.023 Uiso 1 1 calc R U . . .
C48 C 0.2346(3) 0.58962(19) 0.82072(17) 0.0172(8) Uani 1 1 d . . . . .
H68 H 0.2768 0.5378 0.8214 0.021 Uiso 1 1 calc R U . . .
C49 C 0.2815(3) 0.64896(19) 0.77589(16) 0.0120(7) Uani 1 1 d . . . . .
C50 C 0.3985(3) 0.62438(19) 0.72923(17) 0.0158(7) Uani 1 1 d . . . . .
H67 H 0.4199 0.6719 0.7010 0.019 Uiso 1 1 calc R U . . .
C51 C 0.3556(4) 0.5484(2) 0.68438(18) 0.0230(8) Uani 1 1 d . . . . .
H62 H 0.3337 0.5013 0.7112 0.035 Uiso 1 1 calc R U . . .
H63 H 0.4318 0.5350 0.6555 0.035 Uiso 1 1 calc R U . . .
H61 H 0.2746 0.5615 0.6584 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5327(3) 0.6047(2) 0.76881(18) 0.0221(8) Uani 1 1 d . . . . .
H66 H 0.5542 0.6498 0.8000 0.033 Uiso 1 1 calc R U . . .
H65 H 0.6097 0.5983 0.7389 0.033 Uiso 1 1 calc R U . . .
H64 H 0.5177 0.5537 0.7921 0.033 Uiso 1 1 calc R U . . .
C53 C 0.0366(3) 0.8296(2) 0.82580(16) 0.0173(7) Uani 1 1 d . . . . .
H69 H 0.0871 0.8682 0.7970 0.021 Uiso 1 1 calc R U . . .
C54 C 0.0433(4) 0.8666(2) 0.89674(18) 0.0265(9) Uani 1 1 d . . . . .
H70 H -0.0121 0.8320 0.9251 0.040 Uiso 1 1 calc R U . . .
H71 H 0.0072 0.9221 0.8973 0.040 Uiso 1 1 calc R U . . .
H72 H 0.1391 0.8688 0.9122 0.040 Uiso 1 1 calc R U . . .
C55 C -0.1184(4) 0.8230(2) 0.80241(19) 0.0280(9) Uani 1 1 d . . . . .
H74 H -0.1230 0.8022 0.7574 0.042 Uiso 1 1 calc R U . . .
H75 H -0.1588 0.8774 0.8052 0.042 Uiso 1 1 calc R U . . .
H73 H -0.1698 0.7854 0.8301 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5261(4) 0.8199(2) 0.7286(2) 0.0344(11) Uani 1 1 d . . . . .
H77 H 0.5523 0.7741 0.7554 0.052 Uiso 1 1 calc R U . . .
H76 H 0.5960 0.8642 0.7331 0.052 Uiso 1 1 calc R U . . .
H78 H 0.5191 0.8013 0.6831 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3397(4) 0.8863(3) 0.58905(19) 0.0380(11) Uani 1 1 d . . . . .
H79 H 0.3782 0.9402 0.5780 0.057 Uiso 1 1 calc R U . . .
H81 H 0.2800 0.8650 0.5535 0.057 Uiso 1 1 calc R U . . .
H80 H 0.4147 0.8484 0.5959 0.057 Uiso 1 1 calc R U . . .
C58 C 0.1351(4) 0.9558(2) 0.6394(2) 0.0306(10) Uani 1 1 d . . . . .
H82 H 0.0748 0.9579 0.6772 0.046 Uiso 1 1 calc R U . . .
H84 H 0.0816 0.9368 0.6010 0.046 Uiso 1 1 calc R U . . .
H83 H 0.1745 1.0106 0.6321 0.046 Uiso 1 1 calc R U . . .
B6 B 0.0305(4) 0.7755(2) 0.55733(19) 0.0152(8) Uani 1 1 d . . . . .
C60 C 0.2353(4) 0.6907(2) 0.51914(18) 0.0276(9) Uani 1 1 d . . . . .
H87 H 0.2606 0.6976 0.5651 0.041 Uiso 1 1 calc R U . . .
H86 H 0.3091 0.7137 0.4925 0.041 Uiso 1 1 calc R U . . .
H85 H 0.2215 0.6322 0.5081 0.041 Uiso 1 1 calc R U . . .
C61 C 0.0593(4) 0.7175(3) 0.43916(19) 0.0467(13) Uani 1 1 d . . . . .
H89 H -0.0372 0.7325 0.4345 0.070 Uiso 1 1 calc R U . . .
H88 H 0.0682 0.6590 0.4284 0.070 Uiso 1 1 calc R U . . .
H90 H 0.1161 0.7499 0.4097 0.070 Uiso 1 1 calc R U . . .
C62 C -0.1854(4) 0.8537(2) 0.5915(2) 0.0341(10) Uani 1 1 d . . . . .
H91 H -0.1650 0.8281 0.6328 0.051 Uiso 1 1 calc R U . . .
H92 H -0.2783 0.8368 0.5767 0.051 Uiso 1 1 calc R U . . .
H93 H -0.1799 0.9135 0.5975 0.051 Uiso 1 1 calc R U . . .
C63 C -0.1016(5) 0.8723(3) 0.4798(2) 0.0514(13) Uani 1 1 d . . . . .
H95 H -0.0193 0.8652 0.4533 0.077 Uiso 1 1 calc R U . . .
H94 H -0.1140 0.9308 0.4892 0.077 Uiso 1 1 calc R U . . .
H96 H -0.1824 0.8495 0.4560 0.077 Uiso 1 1 calc R U . . .
B1 B 0.0819(4) 0.7591(2) 0.63753(19) 0.0128(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
Te1 C1 2.133(3) . ?
Te1 B3 2.199(4) . ?
Te2 C33 2.129(3) . ?
Te2 B1 2.196(4) . ?
N1 C79 1.371(4) . ?
N1 C9 1.455(4) . ?
N1 C21 1.504(4) . ?
N2 B7 1.430(5) . ?
N2 C30 1.443(4) . ?
N2 C29 1.455(4) . ?
N3 B7 1.434(5) . ?
N3 C32 1.441(5) . ?
N3 C31 1.461(4) . ?
N4 C7 1.379(4) . ?
N4 C44 1.439(4) . ?
N4 C42 1.511(4) . ?
N5 B6 1.416(5) . ?
N5 C61 1.440(5) . ?
N5 C60 1.458(4) . ?
N6 B6 1.432(5) . ?
N6 C62 1.440(5) . ?
N6 C63 1.484(5) . ?
C1 C6 1.375(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.383(5) . ?
C2 H5 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H1 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H2 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H3 0.9300 . ?
C6 H4 0.9300 . ?
B3 C79 1.504(5) . ?
B3 B7 1.718(5) . ?
C79 C25 1.535(4) . ?
C9 C10 1.405(4) . ?
C9 C14 1.415(4) . ?
C10 C11 1.402(4) . ?
C10 C18 1.530(4) . ?
C11 C12 1.378(4) . ?
C11 H15 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H14 0.9300 . ?
C13 C14 1.392(4) . ?
C13 H6 0.9300 . ?
C14 C15 1.517(4) . ?
C15 C17 1.533(5) . ?
C15 C16 1.544(5) . ?
C15 H10 0.9800 . ?
C16 H8 0.9600 . ?
C16 H9 0.9600 . ?
C16 H7 0.9600 . ?
C17 H11 0.9600 . ?
C17 H13 0.9600 . ?
C17 H12 0.9600 . ?
C18 C19 1.525(5) . ?
C18 C20 1.549(4) . ?
C18 H19 0.9800 . ?
C19 H18 0.9600 . ?
C19 H17 0.9600 . ?
C19 H16 0.9600 . ?
C20 H22 0.9600 . ?
C20 H21 0.9600 . ?
C20 H20 0.9600 . ?
C21 C23 1.520(4) . ?
C21 C22 1.529(5) . ?
C21 C24 1.531(5) . ?
C22 H23 0.9600 . ?
C22 H25 0.9600 . ?
C22 H24 0.9600 . ?
C23 H26 0.9600 . ?
C23 H27 0.9600 . ?
C23 H28 0.9600 . ?
C24 C25 1.528(4) . ?
C24 H29 0.9700 . ?
C24 H36 0.9700 . ?
C25 C27 1.530(5) . ?
C25 C26 1.545(4) . ?
C26 H31 0.9600 . ?
C26 H32 0.9600 . ?
C26 H30 0.9600 . ?
C27 H34 0.9600 . ?
C27 H35 0.9600 . ?
C27 H33 0.9600 . ?
C29 H38 0.9600 . ?
C29 H39 0.9600 . ?
C29 H37 0.9600 . ?
C30 H42 0.9600 . ?
C30 H41 0.9600 . ?
C30 H40 0.9600 . ?
C31 H43 0.9600 . ?
C31 H44 0.9600 . ?
C31 H45 0.9600 . ?
C32 H47 0.9600 . ?
C32 H48 0.9600 . ?
C32 H46 0.9600 . ?
C33 C34 1.383(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.394(5) . ?
C34 H49 0.9300 . ?
C35 C36 1.377(6) . ?
C35 H50 0.9300 . ?
C36 C37 1.374(5) . ?
C36 H51 0.9300 . ?
C37 C38 1.386(5) . ?
C37 H52 0.9300 . ?
C38 H53 0.9300 . ?
C7 B1 1.514(5) . ?
C7 C40 1.541(4) . ?
C40 C57 1.519(5) . ?
C40 C41 1.543(5) . ?
C40 C58 1.544(4) . ?
C41 C42 1.528(4) . ?
C41 H55 0.9700 . ?
C41 H54 0.9700 . ?
C42 C43 1.521(5) . ?
C42 C56 1.533(5) . ?
C43 H57 0.9600 . ?
C43 H58 0.9600 . ?
C43 H56 0.9600 . ?
C44 C49 1.401(4) . ?
C44 C45 1.421(4) . ?
C45 C46 1.395(4) . ?
C45 C53 1.530(4) . ?
C46 C47 1.377(4) . ?
C46 H59 0.9300 . ?
C47 C48 1.373(5) . ?
C47 H60 0.9300 . ?
C48 C49 1.397(4) . ?
C48 H68 0.9300 . ?
C49 C50 1.519(4) . ?
C50 C51 1.538(4) . ?
C50 C52 1.545(4) . ?
C50 H67 0.9800 . ?
C51 H62 0.9600 . ?
C51 H63 0.9600 . ?
C51 H61 0.9600 . ?
C52 H66 0.9600 . ?
C52 H65 0.9600 . ?
C52 H64 0.9600 . ?
C53 C54 1.535(4) . ?
C53 C55 1.546(4) . ?
C53 H69 0.9800 . ?
C54 H70 0.9600 . ?
C54 H71 0.9600 . ?
C54 H72 0.9600 . ?
C55 H74 0.9600 . ?
C55 H75 0.9600 . ?
C55 H73 0.9600 . ?
C56 H77 0.9600 . ?
C56 H76 0.9600 . ?
C56 H78 0.9600 . ?
C57 H79 0.9600 . ?
C57 H81 0.9600 . ?
C57 H80 0.9600 . ?
C58 H82 0.9600 . ?
C58 H84 0.9600 . ?
C58 H83 0.9600 . ?
B6 B1 1.717(5) . ?
C60 H87 0.9600 . ?
C60 H86 0.9600 . ?
C60 H85 0.9600 . ?
C61 H89 0.9600 . ?
C61 H88 0.9600 . ?
C61 H90 0.9600 . ?
C62 H91 0.9600 . ?
C62 H92 0.9600 . ?
C62 H93 0.9600 . ?
C63 H95 0.9600 . ?
C63 H94 0.9600 . ?
C63 H96 0.9600 . ?

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 Te1 B3 98.55(13) . . ?
C33 Te2 B1 97.75(13) . . ?
C79 N1 C9 123.7(3) . . ?
C79 N1 C21 114.8(2) . . ?
C9 N1 C21 121.5(3) . . ?
B7 N2 C30 122.0(3) . . ?
B7 N2 C29 124.3(3) . . ?
C30 N2 C29 112.2(3) . . ?
B7 N3 C32 122.8(3) . . ?
B7 N3 C31 125.5(3) . . ?
C32 N3 C31 111.4(3) . . ?
C7 N4 C44 123.7(3) . . ?
C7 N4 C42 114.2(3) . . ?
C44 N4 C42 121.7(3) . . ?
B6 N5 C61 127.0(3) . . ?
B6 N5 C60 122.5(3) . . ?
C61 N5 C60 109.9(3) . . ?
B6 N6 C62 123.2(3) . . ?
B6 N6 C63 124.1(3) . . ?
C62 N6 C63 112.1(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 Te1 122.3(3) . . ?
C2 C1 Te1 118.5(2) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H5 119.7 . . ?
C1 C2 H5 119.7 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H1 120.2 . . ?
C2 C3 H1 120.2 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H2 119.5 . . ?
C5 C4 H2 119.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H4 119.7 . . ?
C5 C6 H4 119.7 . . ?
C79 B3 B7 126.4(3) . . ?
C79 B3 Te1 122.9(2) . . ?
B7 B3 Te1 110.7(2) . . ?
N1 C79 B3 130.6(3) . . ?
N1 C79 C25 107.6(3) . . ?
B3 C79 C25 121.8(3) . . ?
C10 C9 C14 121.1(3) . . ?
C10 C9 N1 120.3(3) . . ?
C14 C9 N1 118.6(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C18 117.0(3) . . ?
C9 C10 C18 125.0(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H15 119.2 . . ?
C10 C11 H15 119.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H14 120.2 . . ?
C11 C12 H14 120.2 . . ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H6 119.0 . . ?
C14 C13 H6 119.0 . . ?
C13 C14 C9 117.8(3) . . ?
C13 C14 C15 117.8(3) . . ?
C9 C14 C15 124.4(3) . . ?
C14 C15 C17 111.2(3) . . ?
C14 C15 C16 111.4(3) . . ?
C17 C15 C16 109.3(3) . . ?
C14 C15 H10 108.3 . . ?
C17 C15 H10 108.3 . . ?
C16 C15 H10 108.3 . . ?
C15 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C15 C16 H7 109.5 . . ?
H8 C16 H7 109.5 . . ?
H9 C16 H7 109.5 . . ?
C15 C17 H11 109.5 . . ?
C15 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
C15 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
H13 C17 H12 109.5 . . ?
C19 C18 C10 111.6(3) . . ?
C19 C18 C20 108.5(3) . . ?
C10 C18 C20 112.0(3) . . ?
C19 C18 H19 108.2 . . ?
C10 C18 H19 108.2 . . ?
C20 C18 H19 108.2 . . ?
C18 C19 H18 109.5 . . ?
C18 C19 H17 109.5 . . ?
H18 C19 H17 109.5 . . ?
C18 C19 H16 109.5 . . ?
H18 C19 H16 109.5 . . ?
H17 C19 H16 109.5 . . ?
C18 C20 H22 109.5 . . ?
C18 C20 H21 109.5 . . ?
H22 C20 H21 109.5 . . ?
C18 C20 H20 109.5 . . ?
H22 C20 H20 109.5 . . ?
H21 C20 H20 109.5 . . ?
N1 C21 C23 113.9(3) . . ?
N1 C21 C22 111.5(3) . . ?
C23 C21 C22 108.2(3) . . ?
N1 C21 C24 100.0(3) . . ?
C23 C21 C24 110.6(3) . . ?
C22 C21 C24 112.5(3) . . ?
C21 C22 H23 109.5 . . ?
C21 C22 H25 109.5 . . ?
H23 C22 H25 109.5 . . ?
C21 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
H25 C22 H24 109.5 . . ?
C21 C23 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
H26 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H26 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C25 C24 C21 107.7(3) . . ?
C25 C24 H29 110.2 . . ?
C21 C24 H29 110.2 . . ?
C25 C24 H36 110.2 . . ?
C21 C24 H36 110.2 . . ?
H29 C24 H36 108.5 . . ?
C24 C25 C27 109.7(3) . . ?
C24 C25 C79 103.0(3) . . ?
C27 C25 C79 114.2(3) . . ?
C24 C25 C26 111.6(3) . . ?
C27 C25 C26 107.6(3) . . ?
C79 C25 C26 110.8(3) . . ?
C25 C26 H31 109.5 . . ?
C25 C26 H32 109.5 . . ?
H31 C26 H32 109.5 . . ?
C25 C26 H30 109.5 . . ?
H31 C26 H30 109.5 . . ?
H32 C26 H30 109.5 . . ?
C25 C27 H34 109.5 . . ?
C25 C27 H35 109.5 . . ?
H34 C27 H35 109.5 . . ?
C25 C27 H33 109.5 . . ?
H34 C27 H33 109.5 . . ?
H35 C27 H33 109.5 . . ?
N2 B7 N3 119.4(3) . . ?
N2 B7 B3 121.7(3) . . ?
N3 B7 B3 118.8(3) . . ?
N2 C29 H38 109.5 . . ?
N2 C29 H39 109.5 . . ?
H38 C29 H39 109.5 . . ?
N2 C29 H37 109.5 . . ?
H38 C29 H37 109.5 . . ?
H39 C29 H37 109.5 . . ?
N2 C30 H42 109.5 . . ?
N2 C30 H41 109.5 . . ?
H42 C30 H41 109.5 . . ?
N2 C30 H40 109.5 . . ?
H42 C30 H40 109.5 . . ?
H41 C30 H40 109.5 . . ?
N3 C31 H43 109.5 . . ?
N3 C31 H44 109.5 . . ?
H43 C31 H44 109.5 . . ?
N3 C31 H45 109.5 . . ?
H43 C31 H45 109.5 . . ?
H44 C31 H45 109.5 . . ?
N3 C32 H47 109.5 . . ?
N3 C32 H48 109.5 . . ?
H47 C32 H48 109.5 . . ?
N3 C32 H46 109.5 . . ?
H47 C32 H46 109.5 . . ?
H48 C32 H46 109.5 . . ?
C34 C33 C38 118.1(3) . . ?
C34 C33 Te2 120.7(3) . . ?
C38 C33 Te2 121.1(2) . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H49 119.5 . . ?
C35 C34 H49 119.5 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H50 120.1 . . ?
C34 C35 H50 120.1 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H51 120.0 . . ?
C35 C36 H51 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H52 119.9 . . ?
C38 C37 H52 119.9 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H53 119.5 . . ?
C33 C38 H53 119.5 . . ?
N4 C7 B1 129.1(3) . . ?
N4 C7 C40 107.4(3) . . ?
B1 C7 C40 123.5(3) . . ?
C57 C40 C7 113.0(3) . . ?
C57 C40 C41 113.4(3) . . ?
C7 C40 C41 103.4(3) . . ?
C57 C40 C58 108.2(3) . . ?
C7 C40 C58 110.5(3) . . ?
C41 C40 C58 108.3(3) . . ?
C42 C41 C40 106.8(3) . . ?
C42 C41 H55 110.4 . . ?
C40 C41 H55 110.4 . . ?
C42 C41 H54 110.4 . . ?
C40 C41 H54 110.4 . . ?
H55 C41 H54 108.6 . . ?
N4 C42 C43 110.7(3) . . ?
N4 C42 C41 100.5(2) . . ?
C43 C42 C41 113.1(3) . . ?
N4 C42 C56 112.2(3) . . ?
C43 C42 C56 109.2(3) . . ?
C41 C42 C56 111.1(3) . . ?
C42 C43 H57 109.5 . . ?
C42 C43 H58 109.5 . . ?
H57 C43 H58 109.5 . . ?
C42 C43 H56 109.5 . . ?
H57 C43 H56 109.5 . . ?
H58 C43 H56 109.5 . . ?
C49 C44 C45 120.8(3) . . ?
C49 C44 N4 121.0(3) . . ?
C45 C44 N4 118.2(3) . . ?
C46 C45 C44 118.2(3) . . ?
C46 C45 C53 118.3(3) . . ?
C44 C45 C53 123.4(3) . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H59 119.5 . . ?
C45 C46 H59 119.5 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H60 119.8 . . ?
C46 C47 H60 119.8 . . ?
C47 C48 C49 121.3(3) . . ?
C47 C48 H68 119.4 . . ?
C49 C48 H68 119.4 . . ?
C48 C49 C44 118.3(3) . . ?
C48 C49 C50 117.6(3) . . ?
C44 C49 C50 124.1(3) . . ?
C49 C50 C51 111.9(3) . . ?
C49 C50 C52 110.5(3) . . ?
C51 C50 C52 109.4(3) . . ?
C49 C50 H67 108.3 . . ?
C51 C50 H67 108.3 . . ?
C52 C50 H67 108.3 . . ?
C50 C51 H62 109.5 . . ?
C50 C51 H63 109.5 . . ?
H62 C51 H63 109.5 . . ?
C50 C51 H61 109.5 . . ?
H62 C51 H61 109.5 . . ?
H63 C51 H61 109.5 . . ?
C50 C52 H66 109.5 . . ?
C50 C52 H65 109.5 . . ?
H66 C52 H65 109.5 . . ?
C50 C52 H64 109.5 . . ?
H66 C52 H64 109.5 . . ?
H65 C52 H64 109.5 . . ?
C45 C53 C54 111.3(3) . . ?
C45 C53 C55 111.8(3) . . ?
C54 C53 C55 109.1(3) . . ?
C45 C53 H69 108.2 . . ?
C54 C53 H69 108.2 . . ?
C55 C53 H69 108.2 . . ?
C53 C54 H70 109.5 . . ?
C53 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C53 C54 H72 109.5 . . ?
H70 C54 H72 109.5 . . ?
H71 C54 H72 109.5 . . ?
C53 C55 H74 109.5 . . ?
C53 C55 H75 109.5 . . ?
H74 C55 H75 109.5 . . ?
C53 C55 H73 109.5 . . ?
H74 C55 H73 109.5 . . ?
H75 C55 H73 109.5 . . ?
C42 C56 H77 109.5 . . ?
C42 C56 H76 109.5 . . ?
H77 C56 H76 109.5 . . ?
C42 C56 H78 109.5 . . ?
H77 C56 H78 109.5 . . ?
H76 C56 H78 109.5 . . ?
C40 C57 H79 109.5 . . ?
C40 C57 H81 109.5 . . ?
H79 C57 H81 109.5 . . ?
C40 C57 H80 109.5 . . ?
H79 C57 H80 109.5 . . ?
H81 C57 H80 109.5 . . ?
C40 C58 H82 109.5 . . ?
C40 C58 H84 109.5 . . ?
H82 C58 H84 109.5 . . ?
C40 C58 H83 109.5 . . ?
H82 C58 H83 109.5 . . ?
H84 C58 H83 109.5 . . ?
N5 B6 N6 121.5(3) . . ?
N5 B6 B1 117.2(3) . . ?
N6 B6 B1 121.2(3) . . ?
N5 C60 H87 109.5 . . ?
N5 C60 H86 109.5 . . ?
H87 C60 H86 109.5 . . ?
N5 C60 H85 109.5 . . ?
H87 C60 H85 109.5 . . ?
H86 C60 H85 109.5 . . ?
N5 C61 H89 109.5 . . ?
N5 C61 H88 109.5 . . ?
H89 C61 H88 109.5 . . ?
N5 C61 H90 109.5 . . ?
H89 C61 H90 109.5 . . ?
H88 C61 H90 109.5 . . ?
N6 C62 H91 109.5 . . ?
N6 C62 H92 109.5 . . ?
H91 C62 H92 109.5 . . ?
N6 C62 H93 109.5 . . ?
H91 C62 H93 109.5 . . ?
H92 C62 H93 109.5 . . ?
N6 C63 H95 109.5 . . ?
N6 C63 H94 109.5 . . ?
H95 C63 H94 109.5 . . ?
N6 C63 H96 109.5 . . ?
H95 C63 H96 109.5 . . ?
H94 C63 H96 109.5 . . ?
C7 B1 B6 125.0(3) . . ?
C7 B1 Te2 123.6(2) . . ?
B6 B1 Te2 111.2(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
C6 C1 C2 C3 1.1(5) . . . . ?
Te1 C1 C2 C3 176.9(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
Te1 C1 C6 C5 -176.6(3) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C9 N1 C79 B3 2.6(5) . . . . ?
C21 N1 C79 B3 -176.3(3) . . . . ?
C9 N1 C79 C25 -178.4(3) . . . . ?
C21 N1 C79 C25 2.6(4) . . . . ?
B7 B3 C79 N1 169.9(3) . . . . ?
Te1 B3 C79 N1 -6.9(5) . . . . ?
B7 B3 C79 C25 -8.9(5) . . . . ?
Te1 B3 C79 C25 174.2(2) . . . . ?
C79 N1 C9 C10 -88.0(4) . . . . ?
C21 N1 C9 C10 90.9(4) . . . . ?
C79 N1 C9 C14 92.2(4) . . . . ?
C21 N1 C9 C14 -88.9(4) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
N1 C9 C10 C11 -179.0(3) . . . . ?
C14 C9 C10 C18 -178.4(3) . . . . ?
N1 C9 C10 C18 1.8(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C18 C10 C11 C12 179.7(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C9 1.6(5) . . . . ?
C12 C13 C14 C15 -178.9(3) . . . . ?
C10 C9 C14 C13 -1.7(5) . . . . ?
N1 C9 C14 C13 178.0(3) . . . . ?
C10 C9 C14 C15 178.8(3) . . . . ?
N1 C9 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C17 66.9(4) . . . . ?
C9 C14 C15 C17 -113.6(3) . . . . ?
C13 C14 C15 C16 -55.3(4) . . . . ?
C9 C14 C15 C16 124.2(3) . . . . ?
C11 C10 C18 C19 61.8(4) . . . . ?
C9 C10 C18 C19 -119.0(3) . . . . ?
C11 C10 C18 C20 -60.1(4) . . . . ?
C9 C10 C18 C20 119.1(3) . . . . ?
C79 N1 C21 C23 -135.6(3) . . . . ?
C9 N1 C21 C23 45.4(4) . . . . ?
C79 N1 C21 C22 101.6(3) . . . . ?
C9 N1 C21 C22 -77.4(4) . . . . ?
C79 N1 C21 C24 -17.6(3) . . . . ?
C9 N1 C21 C24 163.4(3) . . . . ?
N1 C21 C24 C25 25.4(3) . . . . ?
C23 C21 C24 C25 145.8(3) . . . . ?
C22 C21 C24 C25 -93.1(3) . . . . ?
C21 C24 C25 C27 -146.7(3) . . . . ?
C21 C24 C25 C79 -24.8(3) . . . . ?
C21 C24 C25 C26 94.2(3) . . . . ?
N1 C79 C25 C24 13.7(3) . . . . ?
B3 C79 C25 C24 -167.2(3) . . . . ?
N1 C79 C25 C27 132.6(3) . . . . ?
B3 C79 C25 C27 -48.3(4) . . . . ?
N1 C79 C25 C26 -105.7(3) . . . . ?
B3 C79 C25 C26 73.4(4) . . . . ?
C30 N2 B7 N3 168.1(3) . . . . ?
C29 N2 B7 N3 -26.9(5) . . . . ?
C30 N2 B7 B3 -14.9(5) . . . . ?
C29 N2 B7 B3 150.0(3) . . . . ?
C32 N3 B7 N2 160.2(3) . . . . ?
C31 N3 B7 N2 -27.6(5) . . . . ?
C32 N3 B7 B3 -16.9(5) . . . . ?
C31 N3 B7 B3 155.3(3) . . . . ?
C79 B3 B7 N2 106.1(4) . . . . ?
Te1 B3 B7 N2 -76.7(3) . . . . ?
C79 B3 B7 N3 -76.9(4) . . . . ?
Te1 B3 B7 N3 100.3(3) . . . . ?
C38 C33 C34 C35 -0.1(5) . . . . ?
Te2 C33 C34 C35 -176.8(3) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C33 -0.5(6) . . . . ?
C34 C33 C38 C37 0.2(5) . . . . ?
Te2 C33 C38 C37 176.9(3) . . . . ?
C44 N4 C7 B1 -15.1(5) . . . . ?
C42 N4 C7 B1 172.2(3) . . . . ?
C44 N4 C7 C40 166.7(3) . . . . ?
C42 N4 C7 C40 -6.0(3) . . . . ?
N4 C7 C40 C57 111.0(3) . . . . ?
B1 C7 C40 C57 -67.3(4) . . . . ?
N4 C7 C40 C41 -12.0(3) . . . . ?
B1 C7 C40 C41 169.7(3) . . . . ?
N4 C7 C40 C58 -127.7(3) . . . . ?
B1 C7 C40 C58 54.0(4) . . . . ?
C57 C40 C41 C42 -97.5(3) . . . . ?
C7 C40 C41 C42 25.2(3) . . . . ?
C58 C40 C41 C42 142.4(3) . . . . ?
C7 N4 C42 C43 141.0(3) . . . . ?
C44 N4 C42 C43 -31.9(4) . . . . ?
C7 N4 C42 C41 21.3(3) . . . . ?
C44 N4 C42 C41 -151.6(3) . . . . ?
C7 N4 C42 C56 -96.8(3) . . . . ?
C44 N4 C42 C56 90.3(4) . . . . ?
C40 C41 C42 N4 -27.5(3) . . . . ?
C40 C41 C42 C43 -145.5(3) . . . . ?
C40 C41 C42 C56 91.3(3) . . . . ?
C7 N4 C44 C49 100.7(4) . . . . ?
C42 N4 C44 C49 -87.1(4) . . . . ?
C7 N4 C44 C45 -79.5(4) . . . . ?
C42 N4 C44 C45 92.7(4) . . . . ?
C49 C44 C45 C46 0.1(5) . . . . ?
N4 C44 C45 C46 -179.6(3) . . . . ?
C49 C44 C45 C53 178.5(3) . . . . ?
N4 C44 C45 C53 -1.3(5) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C53 C45 C46 C47 -177.3(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C44 1.3(5) . . . . ?
C47 C48 C49 C50 -178.9(3) . . . . ?
C45 C44 C49 C48 -1.3(5) . . . . ?
N4 C44 C49 C48 178.5(3) . . . . ?
C45 C44 C49 C50 178.9(3) . . . . ?
N4 C44 C49 C50 -1.4(5) . . . . ?
C48 C49 C50 C51 60.7(4) . . . . ?
C44 C49 C50 C51 -119.5(3) . . . . ?
C48 C49 C50 C52 -61.6(4) . . . . ?
C44 C49 C50 C52 118.3(3) . . . . ?
C46 C45 C53 C54 54.1(4) . . . . ?
C44 C45 C53 C54 -124.3(3) . . . . ?
C46 C45 C53 C55 -68.2(4) . . . . ?
C44 C45 C53 C55 113.4(4) . . . . ?
C61 N5 B6 N6 -19.2(6) . . . . ?
C60 N5 B6 N6 170.9(3) . . . . ?
C61 N5 B6 B1 159.9(4) . . . . ?
C60 N5 B6 B1 -9.9(5) . . . . ?
C62 N6 B6 N5 163.9(3) . . . . ?
C63 N6 B6 N5 -26.3(5) . . . . ?
C62 N6 B6 B1 -15.2(5) . . . . ?
C63 N6 B6 B1 154.6(3) . . . . ?
N4 C7 B1 B6 -164.3(3) . . . . ?
C40 C7 B1 B6 13.6(5) . . . . ?
N4 C7 B1 Te2 9.7(5) . . . . ?
C40 C7 B1 Te2 -172.4(2) . . . . ?
N5 B6 B1 C7 88.0(4) . . . . ?
N6 B6 B1 C7 -92.8(4) . . . . ?
N5 B6 B1 Te2 -86.6(3) . . . . ?
N6 B6 B1 Te2 92.6(3) . . . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_copr089_0m
_database_code_depnum_ccdc_archive 'CCDC 2018688'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H53 B2 N5'
_chemical_formula_sum            'C15.50 H26.50 B N2.50'
_chemical_formula_weight         258.70

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

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

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

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

_cell_length_a                   12.0336(7)
_cell_length_b                   16.4117(7)
_cell_length_c                   16.9907(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.529(4)
_cell_angle_gamma                90
_cell_volume                     3162.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3263
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.74

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27199
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         25.249
_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             5735
_reflns_number_gt                3578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.9549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
N001 N 0.61836(16) 0.31729(10) 0.62841(11) 0.0224(5) Uani 1 1 d . . . . .
N002 N 0.81413(16) 0.17567(10) 0.71947(10) 0.0192(4) Uani 1 1 d . . . . .
N003 N 0.41742(17) 0.25877(11) 0.72264(12) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.67914(19) 0.54974(11) 0.54686(13) 0.0347(5) Uani 1 1 d . . . . .
N3 N 0.36083(17) 0.17971(11) 0.59137(12) 0.0320(5) Uani 1 1 d . . . . .
C006 C 0.87639(19) 0.22203(12) 0.67751(12) 0.0200(5) Uani 1 1 d . . . . .
C007 C 0.88243(19) 0.19596(12) 0.59961(13) 0.0209(5) Uani 1 1 d . . . . .
C008 C 0.8728(2) 0.11329(12) 0.78257(13) 0.0232(5) Uani 1 1 d . . . . .
C009 C 0.93371(19) 0.29524(12) 0.71294(12) 0.0214(5) Uani 1 1 d . . . . .
C00A C 0.9314(2) 0.32581(12) 0.79653(13) 0.0239(6) Uani 1 1 d . . . . .
H00A H 0.8839 0.2864 0.8170 0.029 Uiso 1 1 calc R U . . .
C00B C 0.68702(19) 0.16994(12) 0.69310(12) 0.0203(5) Uani 1 1 d . . . . .
C00C C 0.6741(2) 0.32829(13) 0.57195(13) 0.0251(6) Uani 1 1 d . . . . .
H00B H 0.7001 0.2811 0.5508 0.030 Uiso 1 1 calc R U . . .
C00D C 0.8274(2) 0.11609(12) 0.55971(13) 0.0241(6) Uani 1 1 d . . . . .
H00C H 0.7975 0.0870 0.6004 0.029 Uiso 1 1 calc R U . . .
C00E C 0.6612(2) 0.08180(12) 0.71698(14) 0.0250(6) Uani 1 1 d . . . . .
C00F C 0.9915(2) 0.34079(13) 0.66957(13) 0.0258(6) Uani 1 1 d . . . . .
H00D H 1.0305 0.3897 0.6936 0.031 Uiso 1 1 calc R U . . .
C00G C 0.6956(2) 0.40231(12) 0.54321(13) 0.0260(6) Uani 1 1 d . . . . .
H00E H 0.7368 0.4053 0.5044 0.031 Uiso 1 1 calc R U . . .
C00H C 0.5750(2) 0.38592(12) 0.65174(14) 0.0275(6) Uani 1 1 d . . . . .
H00F H 0.5307 0.3808 0.6884 0.033 Uiso 1 1 calc R U . . .
C00I C 0.9937(2) 0.31673(13) 0.59261(14) 0.0268(6) Uani 1 1 d . . . . .
H00G H 1.0320 0.3495 0.5633 0.032 Uiso 1 1 calc R U . . .
C00J C 0.7844(2) 0.04303(12) 0.75410(14) 0.0250(6) Uani 1 1 d . . . . .
H00H H 0.7878 0.0077 0.8021 0.030 Uiso 1 1 calc R U . . .
H00I H 0.8027 0.0096 0.7115 0.030 Uiso 1 1 calc R U . . .
C00K C 0.6567(2) 0.47445(13) 0.57126(14) 0.0266(6) Uani 1 1 d . . . . .
C00L C 0.9396(2) 0.24422(13) 0.55790(13) 0.0259(6) Uani 1 1 d . . . . .
H00J H 0.9417 0.2274 0.5049 0.031 Uiso 1 1 calc R U . . .
C00M C 0.9944(2) 0.09161(13) 0.78152(14) 0.0285(6) Uani 1 1 d . . . . .
H00K H 1.0278 0.0482 0.8222 0.043 Uiso 1 1 calc R U . . .
H00L H 1.0453 0.1398 0.7961 0.043 Uiso 1 1 calc R U . . .
H00M H 0.9888 0.0728 0.7256 0.043 Uiso 1 1 calc R U . . .
C00N C 0.9194(2) 0.06152(13) 0.54211(14) 0.0311(6) Uani 1 1 d . . . . .
H00N H 0.8851 0.0078 0.5237 0.047 Uiso 1 1 calc R U . . .
H00O H 0.9878 0.0557 0.5931 0.047 Uiso 1 1 calc R U . . .
H00P H 0.9444 0.0862 0.4982 0.047 Uiso 1 1 calc R U . . .
C00O C 0.8832(2) 0.14026(13) 0.87182(13) 0.0288(6) Uani 1 1 d . . . . .
H00Q H 0.8954 0.0923 0.9081 0.043 Uiso 1 1 calc R U . . .
H00R H 0.8107 0.1682 0.8706 0.043 Uiso 1 1 calc R U . . .
H00S H 0.9503 0.1775 0.8935 0.043 Uiso 1 1 calc R U . . .
C00P C 0.5919(2) 0.46261(13) 0.62507(14) 0.0289(6) Uani 1 1 d . . . . .
H00T H 0.5590 0.5084 0.6435 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.5029(2) 0.27958(14) 0.80358(14) 0.0331(6) Uani 1 1 d . . . . .
H00U H 0.4993 0.3382 0.8134 0.050 Uiso 1 1 calc R U . . .
H00V H 0.5823 0.2651 0.8043 0.050 Uiso 1 1 calc R U . . .
H00W H 0.4847 0.2494 0.8475 0.050 Uiso 1 1 calc R U . . .
C00R C 0.8730(2) 0.40922(13) 0.78993(15) 0.0332(6) Uani 1 1 d . . . . .
H00X H 0.8709 0.4256 0.8449 0.050 Uiso 1 1 calc R U . . .
H00Y H 0.7924 0.4064 0.7503 0.050 Uiso 1 1 calc R U . . .
H00Z H 0.9182 0.4493 0.7704 0.050 Uiso 1 1 calc R U . . .
C00S C 0.7229(2) 0.12901(14) 0.47900(14) 0.0334(7) Uani 1 1 d . . . . .
H01A H 0.6935 0.0760 0.4541 0.050 Uiso 1 1 calc R U . . .
H01B H 0.7486 0.1612 0.4396 0.050 Uiso 1 1 calc R U . . .
H01C H 0.6598 0.1581 0.4918 0.050 Uiso 1 1 calc R U . . .
C00T C 0.5875(2) 0.03226(13) 0.64039(15) 0.0330(7) Uani 1 1 d . . . . .
H01D H 0.6233 0.0362 0.5965 0.049 Uiso 1 1 calc R U . . .
H01E H 0.5071 0.0540 0.6195 0.049 Uiso 1 1 calc R U . . .
H01F H 0.5853 -0.0249 0.6563 0.049 Uiso 1 1 calc R U . . .
C00U C 0.5958(2) 0.07833(14) 0.78003(15) 0.0352(6) Uani 1 1 d . . . . .
H01G H 0.6405 0.1086 0.8304 0.053 Uiso 1 1 calc R U . . .
H01H H 0.5875 0.0214 0.7947 0.053 Uiso 1 1 calc R U . . .
H01I H 0.5175 0.1028 0.7555 0.053 Uiso 1 1 calc R U . . .
C00V C 0.3737(2) 0.16219(14) 0.51116(15) 0.0385(7) Uani 1 1 d . . . . .
H01J H 0.3091 0.1878 0.4666 0.058 Uiso 1 1 calc R U . . .
H01K H 0.3716 0.1031 0.5024 0.058 Uiso 1 1 calc R U . . .
H01L H 0.4492 0.1838 0.5103 0.058 Uiso 1 1 calc R U . . .
C00W C 1.0558(2) 0.32779(15) 0.86072(14) 0.0362(7) Uani 1 1 d . . . . .
H01M H 1.0519 0.3448 0.9150 0.054 Uiso 1 1 calc R U . . .
H01N H 1.1044 0.3665 0.8426 0.054 Uiso 1 1 calc R U . . .
H01O H 1.0910 0.2733 0.8657 0.054 Uiso 1 1 calc R U . . .
C00X C 0.2998(2) 0.28626(15) 0.71619(16) 0.0397(7) Uani 1 1 d . . . . .
H01P H 0.3031 0.3436 0.7331 0.060 Uiso 1 1 calc R U . . .
H01Q H 0.2700 0.2531 0.7528 0.060 Uiso 1 1 calc R U . . .
H01R H 0.2471 0.2806 0.6583 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.6381(2) 0.62200(13) 0.57835(17) 0.0422(7) Uani 1 1 d . . . . .
H01S H 0.6622 0.6708 0.5549 0.063 Uiso 1 1 calc R U . . .
H01T H 0.6725 0.6234 0.6394 0.063 Uiso 1 1 calc R U . . .
H01U H 0.5519 0.6206 0.5620 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.7460(3) 0.56016(15) 0.49071(16) 0.0435(8) Uani 1 1 d . . . . .
H01V H 0.7531 0.6184 0.4804 0.065 Uiso 1 1 calc R U . . .
H01W H 0.7054 0.5325 0.4377 0.065 Uiso 1 1 calc R U . . .
H01X H 0.8248 0.5366 0.5160 0.065 Uiso 1 1 calc R U . . .
C010 C 0.2583(2) 0.13976(16) 0.60132(18) 0.0468(8) Uani 1 1 d . . . . .
H01Y H 0.2561 0.0827 0.5840 0.070 Uiso 1 1 calc R U . . .
H01Z H 0.1864 0.1674 0.5667 0.070 Uiso 1 1 calc R U . . .
H02A H 0.2632 0.1423 0.6600 0.070 Uiso 1 1 calc R U . . .
B2 B 0.4507(2) 0.22131(15) 0.65672(16) 0.0263(7) Uani 1 1 d . . . . .
B1 B 0.5936(2) 0.23006(15) 0.65881(15) 0.0254(7) 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
N001 C00C 1.354(3) . ?
N001 C00H 1.355(3) . ?
N001 B1 1.584(3) . ?
N002 C006 1.416(3) . ?
N002 C00B 1.446(3) . ?
N002 C008 1.480(2) . ?
N003 B2 1.447(4) . ?
N003 C00X 1.454(3) . ?
N003 C00Q 1.456(3) . ?
N2 C00K 1.359(3) . ?
N2 C00Z 1.450(3) . ?
N2 C00Y 1.454(3) . ?
N3 B2 1.437(3) . ?
N3 C00V 1.451(3) . ?
N3 C010 1.456(3) . ?
C006 C009 1.416(3) . ?
C006 C007 1.416(3) . ?
C007 C00L 1.389(3) . ?
C007 C00D 1.522(3) . ?
C008 C00M 1.511(3) . ?
C008 C00J 1.533(3) . ?
C008 C00O 1.544(3) . ?
C009 C00F 1.389(3) . ?
C009 C00A 1.515(3) . ?
C00A C00R 1.526(3) . ?
C00A C00W 1.530(3) . ?
C00B B1 1.463(3) . ?
C00B C00E 1.562(3) . ?
C00C C00G 1.366(3) . ?
C00D C00N 1.530(3) . ?
C00D C00S 1.534(3) . ?
C00E C00U 1.527(4) . ?
C00E C00T 1.539(3) . ?
C00E C00J 1.542(3) . ?
C00F C00I 1.374(3) . ?
C00G C00K 1.413(3) . ?
C00H C00P 1.376(3) . ?
C00I C00L 1.390(3) . ?
C00K C00P 1.399(4) . ?
B2 B1 1.714(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N001 C00H 115.26(19) . . ?
C00C N001 B1 122.93(19) . . ?
C00H N001 B1 121.5(2) . . ?
C006 N002 C00B 124.18(16) . . ?
C006 N002 C008 122.13(18) . . ?
C00B N002 C008 112.24(17) . . ?
B2 N003 C00X 126.00(19) . . ?
B2 N003 C00Q 122.7(2) . . ?
C00X N003 C00Q 111.2(2) . . ?
C00K N2 C00Z 121.3(2) . . ?
C00K N2 C00Y 120.2(2) . . ?
C00Z N2 C00Y 118.5(2) . . ?
B2 N3 C00V 122.0(2) . . ?
B2 N3 C010 124.9(2) . . ?
C00V N3 C010 112.39(19) . . ?
C009 C006 C007 119.0(2) . . ?
C009 C006 N002 120.42(19) . . ?
C007 C006 N002 120.62(18) . . ?
C00L C007 C006 119.58(19) . . ?
C00L C007 C00D 118.7(2) . . ?
C006 C007 C00D 121.7(2) . . ?
N002 C008 C00M 112.55(19) . . ?
N002 C008 C00J 100.31(16) . . ?
C00M C008 C00J 113.03(18) . . ?
N002 C008 C00O 112.06(17) . . ?
C00M C008 C00O 108.54(18) . . ?
C00J C008 C00O 110.2(2) . . ?
C00F C009 C006 119.4(2) . . ?
C00F C009 C00A 119.24(18) . . ?
C006 C009 C00A 121.4(2) . . ?
C009 C00A C00R 112.36(17) . . ?
C009 C00A C00W 110.8(2) . . ?
C00R C00A C00W 110.51(18) . . ?
N002 C00B B1 132.24(19) . . ?
N002 C00B C00E 105.17(16) . . ?
B1 C00B C00E 122.3(2) . . ?
N001 C00C C00G 124.7(2) . . ?
C007 C00D C00N 110.8(2) . . ?
C007 C00D C00S 112.57(17) . . ?
C00N C00D C00S 109.69(18) . . ?
C00U C00E C00T 106.7(2) . . ?
C00U C00E C00J 110.38(18) . . ?
C00T C00E C00J 109.34(18) . . ?
C00U C00E C00B 114.25(19) . . ?
C00T C00E C00B 112.21(17) . . ?
C00J C00E C00B 103.92(18) . . ?
C00I C00F C009 121.5(2) . . ?
C00C C00G C00K 120.0(2) . . ?
N001 C00H C00P 123.4(2) . . ?
C00F C00I C00L 119.6(2) . . ?
C008 C00J C00E 106.85(16) . . ?
N2 C00K C00P 122.5(2) . . ?
N2 C00K C00G 122.5(2) . . ?
C00P C00K C00G 115.1(2) . . ?
C007 C00L C00I 120.9(2) . . ?
C00H C00P C00K 121.2(2) . . ?
N3 B2 N003 117.9(2) . . ?
N3 B2 B1 123.1(2) . . ?
N003 B2 B1 118.93(19) . . ?
C00B B1 N001 122.4(2) . . ?
C00B B1 B2 125.7(2) . . ?
N001 B1 B2 111.47(19) . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_copr088_0m
_database_code_depnum_ccdc_archive 'CCDC 2018687'
loop_
_audit_author_name
_audit_author_address
'Conor Pranckevicius'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H96 B4 N6 Se2'
_chemical_formula_weight         1102.58

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

_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                   9.5614(4)
_cell_length_b                   15.9406(5)
_cell_length_c                   19.9983(8)
_cell_angle_alpha                92.4150(10)
_cell_angle_beta                 90.4870(10)
_cell_angle_gamma                91.6220(10)
_cell_volume                     3044.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103336
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13909
_reflns_number_gt                12389
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.5030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13909
_refine_ls_number_parameters     673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 -0.02017(2) 0.34198(2) 0.83060(2) 0.01866(5) Uani 1 1 d . . . . .
Se2 Se 0.48613(2) 0.65528(2) 0.67438(2) 0.01685(5) Uani 1 1 d . . . . .
N1 N 0.24213(12) 0.20908(7) 0.77400(6) 0.0137(2) Uani 1 1 d . . . . .
N2 N -0.13149(14) 0.13552(8) 0.92885(7) 0.0205(3) Uani 1 1 d . . . . .
N3 N -0.01214(14) 0.24706(8) 0.99990(6) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.75930(12) 0.78924(7) 0.73473(6) 0.0130(2) Uani 1 1 d . . . . .
N5 N 0.42403(15) 0.82701(9) 0.53857(7) 0.0227(3) Uani 1 1 d . . . . .
N6 N 0.61102(14) 0.72791(9) 0.50568(6) 0.0220(3) Uani 1 1 d . . . . .
C1 C -0.15989(16) 0.36879(9) 0.89619(7) 0.0172(3) Uani 1 1 d . . . . .
C2 C -0.28325(17) 0.32114(11) 0.90032(8) 0.0246(3) Uani 1 1 d . . . . .
H5 H -0.2987 0.2728 0.8715 0.030 Uiso 1 1 calc R U . . .
C3 C -0.38444(19) 0.34443(13) 0.94694(10) 0.0349(4) Uani 1 1 d . . . . .
H1 H -0.4682 0.3115 0.9502 0.042 Uiso 1 1 calc R U . . .
C4 C -0.3629(2) 0.41538(13) 0.98831(10) 0.0384(5) Uani 1 1 d . . . . .
H4 H -0.4322 0.4311 1.0199 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2419(2) 0.46330(12) 0.98401(9) 0.0352(4) Uani 1 1 d . . . . .
H3 H -0.2277 0.5121 1.0125 0.042 Uiso 1 1 calc R U . . .
C6 C -0.13986(19) 0.44044(10) 0.93787(8) 0.0242(3) Uani 1 1 d . . . . .
H2 H -0.0564 0.4738 0.9348 0.029 Uiso 1 1 calc R U . . .
B1\ B 0.05520(17) 0.23797(10) 0.86674(8) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.17604(14) 0.19356(9) 0.83316(7) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.24578(15) 0.11794(9) 0.86364(7) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.15016(17) 0.03869(10) 0.85655(9) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.1197 0.0299 0.8098 0.034 Uiso 1 1 calc R U . . .
H7 H 0.0681 0.0458 0.8851 0.034 Uiso 1 1 calc R U . . .
H8 H 0.2017 -0.0101 0.8703 0.034 Uiso 1 1 calc R U . . .
C11 C 0.38008(16) 0.10908(10) 0.82257(8) 0.0193(3) Uani 1 1 d . . . . .
H33 H 0.4596 0.1387 0.8462 0.023 Uiso 1 1 calc R U . . .
H32 H 0.4026 0.0491 0.8159 0.023 Uiso 1 1 calc R U . . .
C12 C 0.35385(15) 0.14781(9) 0.75519(8) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.30240(18) 0.08352(11) 0.70095(9) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.2149 0.0565 0.7152 0.041 Uiso 1 1 calc R U . . .
H10 H 0.3732 0.0409 0.6937 0.041 Uiso 1 1 calc R U . . .
H9 H 0.2862 0.1119 0.6592 0.041 Uiso 1 1 calc R U . . .
C14 C 0.48755(16) 0.19007(11) 0.73003(9) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.4652 0.2236 0.6916 0.037 Uiso 1 1 calc R U . . .
H13 H 0.5541 0.1470 0.7165 0.037 Uiso 1 1 calc R U . . .
H12 H 0.5292 0.2267 0.7659 0.037 Uiso 1 1 calc R U . . .
C15 C 0.20565(14) 0.27581(9) 0.73073(7) 0.0133(3) Uani 1 1 d . . . . .
C16 C 0.09781(15) 0.26338(9) 0.68236(7) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.00819(16) 0.18335(10) 0.67287(8) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.0407 0.1421 0.7056 0.024 Uiso 1 1 calc R U . . .
C18 C -0.14696(17) 0.19948(12) 0.68582(9) 0.0278(4) Uani 1 1 d . . . . .
H17 H -0.1569 0.2275 0.7300 0.042 Uiso 1 1 calc R U . . .
H16 H -0.1999 0.1459 0.6843 0.042 Uiso 1 1 calc R U . . .
H15 H -0.1831 0.2354 0.6514 0.042 Uiso 1 1 calc R U . . .
C19 C 0.02204(19) 0.14377(12) 0.60188(9) 0.0294(4) Uani 1 1 d . . . . .
H20 H -0.0195 0.1805 0.5695 0.044 Uiso 1 1 calc R U . . .
H19 H -0.0268 0.0888 0.5992 0.044 Uiso 1 1 calc R U . . .
H18 H 0.1212 0.1368 0.5917 0.044 Uiso 1 1 calc R U . . .
C20 C 0.06917(16) 0.32932(10) 0.64105(7) 0.0187(3) Uani 1 1 d . . . . .
H22 H -0.0029 0.3219 0.6082 0.022 Uiso 1 1 calc R U . . .
C21 C 0.14308(17) 0.40519(10) 0.64672(8) 0.0207(3) Uani 1 1 d . . . . .
H23 H 0.1229 0.4488 0.6175 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24655(16) 0.41712(9) 0.69519(8) 0.0187(3) Uani 1 1 d . . . . .
H31 H 0.2964 0.4695 0.6993 0.022 Uiso 1 1 calc R U . . .
C23 C 0.27925(15) 0.35370(9) 0.73826(7) 0.0157(3) Uani 1 1 d . . . . .
C24 C 0.39107(16) 0.37356(10) 0.79162(8) 0.0196(3) Uani 1 1 d . . . . .
H30 H 0.4098 0.3208 0.8151 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3412(2) 0.43933(11) 0.84372(9) 0.0300(4) Uani 1 1 d . . . . .
H26 H 0.3256 0.4923 0.8220 0.045 Uiso 1 1 calc R U . . .
H25 H 0.4125 0.4484 0.8790 0.045 Uiso 1 1 calc R U . . .
H24 H 0.2536 0.4193 0.8634 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52866(17) 0.40457(11) 0.76047(9) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.5541 0.3658 0.7235 0.040 Uiso 1 1 calc R U . . .
H27 H 0.6031 0.4070 0.7946 0.040 Uiso 1 1 calc R U . . .
H28 H 0.5165 0.4607 0.7435 0.040 Uiso 1 1 calc R U . . .
C27 C 0.28457(17) 0.13244(11) 0.93796(8) 0.0230(3) Uani 1 1 d . . . . .
H36 H 0.3399 0.0857 0.9527 0.034 Uiso 1 1 calc R U . . .
H34 H 0.1990 0.1359 0.9645 0.034 Uiso 1 1 calc R U . . .
H35 H 0.3396 0.1850 0.9442 0.034 Uiso 1 1 calc R U . . .
B2 B -0.03221(17) 0.20466(10) 0.93606(8) 0.0155(3) Uani 1 1 d . . . . .
C29 C -0.1758(2) 0.08145(12) 0.98211(10) 0.0357(4) Uani 1 1 d . . . . .
H39 H -0.2754 0.0891 0.9910 0.054 Uiso 1 1 calc R U . . .
H38 H -0.1212 0.0962 1.0228 0.054 Uiso 1 1 calc R U . . .
H37 H -0.1608 0.0227 0.9684 0.054 Uiso 1 1 calc R U . . .
C30 C -0.19083(17) 0.10750(11) 0.86453(9) 0.0271(4) Uani 1 1 d . . . . .
H42 H -0.1489 0.1406 0.8293 0.041 Uiso 1 1 calc R U . . .
H41 H -0.2922 0.1150 0.8649 0.041 Uiso 1 1 calc R U . . .
H40 H -0.1715 0.0480 0.8560 0.041 Uiso 1 1 calc R U . . .
C31 C -0.12027(19) 0.25415(12) 1.05082(8) 0.0280(4) Uani 1 1 d . . . . .
H44 H -0.2082 0.2287 1.0331 0.042 Uiso 1 1 calc R U . . .
H43 H -0.1338 0.3136 1.0629 0.042 Uiso 1 1 calc R U . . .
H45 H -0.0913 0.2250 1.0906 0.042 Uiso 1 1 calc R U . . .
C32 C 0.10545(18) 0.30503(11) 1.01389(8) 0.0264(3) Uani 1 1 d . . . . .
H47 H 0.1666 0.3061 0.9748 0.040 Uiso 1 1 calc R U . . .
H48 H 0.1583 0.2867 1.0526 0.040 Uiso 1 1 calc R U . . .
H46 H 0.0708 0.3615 1.0237 0.040 Uiso 1 1 calc R U . . .
C33 C 0.35068(15) 0.62726(9) 0.60417(7) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.38789(18) 0.58337(10) 0.54543(8) 0.0239(3) Uani 1 1 d . . . . .
H49 H 0.4819 0.5673 0.5390 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2872(2) 0.56319(12) 0.49638(9) 0.0319(4) Uani 1 1 d . . . . .
H53 H 0.3131 0.5342 0.4561 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1501(2) 0.58487(12) 0.50560(10) 0.0340(4) Uani 1 1 d . . . . .
H52 H 0.0817 0.5706 0.4720 0.041 Uiso 1 1 calc R U . . .
C37 C 0.11237(18) 0.62750(12) 0.56392(11) 0.0345(4) Uani 1 1 d . . . . .
H50 H 0.0178 0.6424 0.5704 0.041 Uiso 1 1 calc R U . . .
C38 C 0.21226(17) 0.64873(11) 0.61318(9) 0.0256(3) Uani 1 1 d . . . . .
H51 H 0.1856 0.6781 0.6532 0.031 Uiso 1 1 calc R U . . .
B4 B 0.57880(17) 0.75640(10) 0.63754(8) 0.0144(3) Uani 1 1 d . . . . .
C40 C 0.69122(15) 0.80766(9) 0.67654(7) 0.0136(3) Uani 1 1 d . . . . .
C41 C 0.70922(14) 0.72641(9) 0.77904(7) 0.0128(3) Uani 1 1 d . . . . .
C42 C 0.59998(15) 0.74722(9) 0.82334(7) 0.0161(3) Uani 1 1 d . . . . .
C43 C 0.55321(16) 0.68667(10) 0.86674(8) 0.0210(3) Uani 1 1 d . . . . .
H63 H 0.4786 0.6990 0.8963 0.025 Uiso 1 1 calc R U . . .
C44 C 0.61367(17) 0.60883(10) 0.86754(8) 0.0230(3) Uani 1 1 d . . . . .
H54 H 0.5815 0.5687 0.8981 0.028 Uiso 1 1 calc R U . . .
C45 C 0.72036(17) 0.58934(9) 0.82423(8) 0.0196(3) Uani 1 1 d . . . . .
H62 H 0.7614 0.5358 0.8256 0.024 Uiso 1 1 calc R U . . .
C46 C 0.76939(15) 0.64658(9) 0.77835(7) 0.0147(3) Uani 1 1 d . . . . .
C47 C 0.88329(16) 0.61836(9) 0.73061(8) 0.0183(3) Uani 1 1 d . . . . .
H61 H 0.9081 0.6660 0.7015 0.022 Uiso 1 1 calc R U . . .
C48 C 1.01551(17) 0.59512(11) 0.76921(9) 0.0256(3) Uani 1 1 d . . . . .
H55 H 1.0434 0.6415 0.8007 0.038 Uiso 1 1 calc R U . . .
H56 H 1.0914 0.5847 0.7376 0.038 Uiso 1 1 calc R U . . .
H57 H 0.9960 0.5444 0.7940 0.038 Uiso 1 1 calc R U . . .
C49 C 0.83240(18) 0.54294(10) 0.68545(9) 0.0260(3) Uani 1 1 d . . . . .
H60 H 0.8126 0.4947 0.7130 0.039 Uiso 1 1 calc R U . . .
H59 H 0.9051 0.5287 0.6530 0.039 Uiso 1 1 calc R U . . .
H58 H 0.7471 0.5574 0.6616 0.039 Uiso 1 1 calc R U . . .
C50 C 0.53093(16) 0.83234(10) 0.82590(7) 0.0197(3) Uani 1 1 d . . . . .
H70 H 0.5849 0.8704 0.7964 0.024 Uiso 1 1 calc R U . . .
C51 C 0.53348(19) 0.87243(12) 0.89727(8) 0.0285(4) Uani 1 1 d . . . . .
H64 H 0.5006 0.9300 0.8962 0.043 Uiso 1 1 calc R U . . .
H65 H 0.6293 0.8732 0.9151 0.043 Uiso 1 1 calc R U . . .
H66 H 0.4722 0.8396 0.9259 0.043 Uiso 1 1 calc R U . . .
C52 C 0.37951(18) 0.82550(12) 0.79997(9) 0.0287(4) Uani 1 1 d . . . . .
H67 H 0.3780 0.8022 0.7538 0.043 Uiso 1 1 calc R U . . .
H68 H 0.3393 0.8814 0.8012 0.043 Uiso 1 1 calc R U . . .
H69 H 0.3245 0.7886 0.8283 0.043 Uiso 1 1 calc R U . . .
C53 C 0.87945(15) 0.84839(9) 0.75375(8) 0.0176(3) Uani 1 1 d . . . . .
C54 C 1.02033(17) 0.81428(11) 0.73028(10) 0.0297(4) Uani 1 1 d . . . . .
H73 H 1.0453 0.7670 0.7574 0.045 Uiso 1 1 calc R U . . .
H72 H 1.0929 0.8588 0.7354 0.045 Uiso 1 1 calc R U . . .
H71 H 1.0126 0.7953 0.6831 0.045 Uiso 1 1 calc R U . . .
C55 C 0.88678(19) 0.86628(10) 0.82911(8) 0.0262(4) Uani 1 1 d . . . . .
H74 H 0.8021 0.8947 0.8438 0.039 Uiso 1 1 calc R U . . .
H75 H 0.9691 0.9024 0.8402 0.039 Uiso 1 1 calc R U . . .
H76 H 0.8939 0.8133 0.8518 0.039 Uiso 1 1 calc R U . . .
C56 C 0.84047(16) 0.92529(9) 0.71481(8) 0.0189(3) Uani 1 1 d . . . . .
H84 H 0.9259 0.9553 0.6998 0.023 Uiso 1 1 calc R U . . .
H83 H 0.7863 0.9645 0.7434 0.023 Uiso 1 1 calc R U . . .
C57 C 0.75139(16) 0.89249(9) 0.65395(8) 0.0186(3) Uani 1 1 d . . . . .
C58 C 0.8379(2) 0.88392(12) 0.58963(9) 0.0331(4) Uani 1 1 d . . . . .
H77 H 0.8809 0.9386 0.5800 0.050 Uiso 1 1 calc R U . . .
H78 H 0.7767 0.8646 0.5522 0.050 Uiso 1 1 calc R U . . .
H79 H 0.9113 0.8432 0.5957 0.050 Uiso 1 1 calc R U . . .
C59 C 0.6345(2) 0.95428(10) 0.64228(10) 0.0304(4) Uani 1 1 d . . . . .
H81 H 0.6758 1.0099 0.6344 0.046 Uiso 1 1 calc R U . . .
H80 H 0.5748 0.9578 0.6818 0.046 Uiso 1 1 calc R U . . .
H82 H 0.5783 0.9346 0.6032 0.046 Uiso 1 1 calc R U . . .
B3 B 0.53379(18) 0.77260(11) 0.55592(8) 0.0173(3) Uani 1 1 d . . . . .
C61 C 0.31950(19) 0.85376(11) 0.58652(9) 0.0297(4) Uani 1 1 d . . . . .
H85 H 0.3377 0.8287 0.6295 0.045 Uiso 1 1 calc R U . . .
H86 H 0.2263 0.8355 0.5700 0.045 Uiso 1 1 calc R U . . .
H87 H 0.3239 0.9151 0.5924 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4113(2) 0.86943(13) 0.47564(9) 0.0373(4) Uani 1 1 d . . . . .
H88 H 0.4958 0.8609 0.4491 0.056 Uiso 1 1 calc R U . . .
H89 H 0.3999 0.9297 0.4850 0.056 Uiso 1 1 calc R U . . .
H90 H 0.3295 0.8462 0.4505 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5654(2) 0.70602(13) 0.43732(8) 0.0338(4) Uani 1 1 d . . . . .
H93 H 0.4685 0.7230 0.4311 0.051 Uiso 1 1 calc R U . . .
H92 H 0.5709 0.6452 0.4289 0.051 Uiso 1 1 calc R U . . .
H91 H 0.6259 0.7352 0.4060 0.051 Uiso 1 1 calc R U . . .
C64 C 0.73976(18) 0.68595(11) 0.52100(8) 0.0255(3) Uani 1 1 d . . . . .
H96 H 0.7634 0.6960 0.5685 0.038 Uiso 1 1 calc R U . . .
H94 H 0.8157 0.7081 0.4936 0.038 Uiso 1 1 calc R U . . .
H95 H 0.7270 0.6254 0.5112 0.038 Uiso 1 1 calc R U . . .


_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 C1 1.9243(15) . ?
Se1 B1\ 1.9875(16) . ?
Se2 C33 1.9319(15) . ?
Se2 B4 1.9891(16) . ?
N1 C8 1.3742(18) . ?
N1 C15 1.4476(18) . ?
N1 C12 1.5071(18) . ?
N2 B2 1.436(2) . ?
N2 C30 1.449(2) . ?
N2 C29 1.456(2) . ?
N3 B2 1.428(2) . ?
N3 C32 1.453(2) . ?
N3 C31 1.461(2) . ?
N4 C40 1.3751(18) . ?
N4 C41 1.4396(18) . ?
N4 C53 1.5015(18) . ?
N5 B3 1.430(2) . ?
N5 C61 1.451(2) . ?
N5 C62 1.459(2) . ?
N6 B3 1.430(2) . ?
N6 C64 1.454(2) . ?
N6 C63 1.457(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.396(2) . ?
C2 H5 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H3 0.9500 . ?
C6 H2 0.9500 . ?
B1\ C8 1.519(2) . ?
B1\ B2 1.720(2) . ?
C8 C9 1.5395(19) . ?
C9 C27 1.535(2) . ?
C9 C11 1.537(2) . ?
C9 C10 1.539(2) . ?
C10 H6 0.9800 . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C11 C12 1.527(2) . ?
C11 H33 0.9900 . ?
C11 H32 0.9900 . ?
C12 C14 1.527(2) . ?
C12 C13 1.529(2) . ?
C13 H11 0.9800 . ?
C13 H10 0.9800 . ?
C13 H9 0.9800 . ?
C14 H14 0.9800 . ?
C14 H13 0.9800 . ?
C14 H12 0.9800 . ?
C15 C23 1.412(2) . ?
C15 C16 1.412(2) . ?
C16 C20 1.396(2) . ?
C16 C17 1.521(2) . ?
C17 C18 1.535(2) . ?
C17 C19 1.537(2) . ?
C17 H21 1.0000 . ?
C18 H17 0.9800 . ?
C18 H16 0.9800 . ?
C18 H15 0.9800 . ?
C19 H20 0.9800 . ?
C19 H19 0.9800 . ?
C19 H18 0.9800 . ?
C20 C21 1.383(2) . ?
C20 H22 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H23 0.9500 . ?
C22 C23 1.396(2) . ?
C22 H31 0.9500 . ?
C23 C24 1.522(2) . ?
C24 C25 1.535(2) . ?
C24 C26 1.538(2) . ?
C24 H30 1.0000 . ?
C25 H26 0.9800 . ?
C25 H25 0.9800 . ?
C25 H24 0.9800 . ?
C26 H29 0.9800 . ?
C26 H27 0.9800 . ?
C26 H28 0.9800 . ?
C27 H36 0.9800 . ?
C27 H34 0.9800 . ?
C27 H35 0.9800 . ?
C29 H39 0.9800 . ?
C29 H38 0.9800 . ?
C29 H37 0.9800 . ?
C30 H42 0.9800 . ?
C30 H41 0.9800 . ?
C30 H40 0.9800 . ?
C31 H44 0.9800 . ?
C31 H43 0.9800 . ?
C31 H45 0.9800 . ?
C32 H47 0.9800 . ?
C32 H48 0.9800 . ?
C32 H46 0.9800 . ?
C33 C38 1.388(2) . ?
C33 C34 1.396(2) . ?
C34 C35 1.390(2) . ?
C34 H49 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H53 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H52 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H50 0.9500 . ?
C38 H51 0.9500 . ?
B4 C40 1.521(2) . ?
B4 B3 1.716(2) . ?
C40 C57 1.541(2) . ?
C41 C46 1.4108(19) . ?
C41 C42 1.413(2) . ?
C42 C43 1.392(2) . ?
C42 C50 1.525(2) . ?
C43 C44 1.384(2) . ?
C43 H63 0.9500 . ?
C44 C45 1.378(2) . ?
C44 H54 0.9500 . ?
C45 C46 1.396(2) . ?
C45 H62 0.9500 . ?
C46 C47 1.520(2) . ?
C47 C48 1.538(2) . ?
C47 C49 1.538(2) . ?
C47 H61 1.0000 . ?
C48 H55 0.9800 . ?
C48 H56 0.9800 . ?
C48 H57 0.9800 . ?
C49 H60 0.9800 . ?
C49 H59 0.9800 . ?
C49 H58 0.9800 . ?
C50 C52 1.533(2) . ?
C50 C51 1.539(2) . ?
C50 H70 1.0000 . ?
C51 H64 0.9800 . ?
C51 H65 0.9800 . ?
C51 H66 0.9800 . ?
C52 H67 0.9800 . ?
C52 H68 0.9800 . ?
C52 H69 0.9800 . ?
C53 C55 1.523(2) . ?
C53 C56 1.533(2) . ?
C53 C54 1.536(2) . ?
C54 H73 0.9800 . ?
C54 H72 0.9800 . ?
C54 H71 0.9800 . ?
C55 H74 0.9800 . ?
C55 H75 0.9800 . ?
C55 H76 0.9800 . ?
C56 C57 1.544(2) . ?
C56 H84 0.9900 . ?
C56 H83 0.9900 . ?
C57 C59 1.533(2) . ?
C57 C58 1.539(2) . ?
C58 H77 0.9800 . ?
C58 H78 0.9800 . ?
C58 H79 0.9800 . ?
C59 H81 0.9800 . ?
C59 H80 0.9800 . ?
C59 H82 0.9800 . ?
C61 H85 0.9800 . ?
C61 H86 0.9800 . ?
C61 H87 0.9800 . ?
C62 H88 0.9800 . ?
C62 H89 0.9800 . ?
C62 H90 0.9800 . ?
C63 H93 0.9800 . ?
C63 H92 0.9800 . ?
C63 H91 0.9800 . ?
C64 H96 0.9800 . ?
C64 H94 0.9800 . ?
C64 H95 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 B1\ 100.79(6) . . ?
C33 Se2 B4 100.17(6) . . ?
C8 N1 C15 124.02(12) . . ?
C8 N1 C12 114.43(11) . . ?
C15 N1 C12 121.50(11) . . ?
B2 N2 C30 122.33(13) . . ?
B2 N2 C29 125.51(15) . . ?
C30 N2 C29 111.97(14) . . ?
B2 N3 C32 122.05(13) . . ?
B2 N3 C31 124.18(14) . . ?
C32 N3 C31 112.08(13) . . ?
C40 N4 C41 123.33(12) . . ?
C40 N4 C53 114.34(11) . . ?
C41 N4 C53 121.78(11) . . ?
B3 N5 C61 122.00(13) . . ?
B3 N5 C62 125.74(15) . . ?
C61 N5 C62 111.90(14) . . ?
B3 N6 C64 122.14(13) . . ?
B3 N6 C63 126.78(14) . . ?
C64 N6 C63 110.38(14) . . ?
C2 C1 C6 119.44(15) . . ?
C2 C1 Se1 121.56(12) . . ?
C6 C1 Se1 118.90(12) . . ?
C1 C2 C3 119.87(17) . . ?
C1 C2 H5 120.1 . . ?
C3 C2 H5 120.1 . . ?
C4 C3 C2 120.13(18) . . ?
C4 C3 H1 119.9 . . ?
C2 C3 H1 119.9 . . ?
C5 C4 C3 120.33(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.05(18) . . ?
C4 C5 H3 120.0 . . ?
C6 C5 H3 120.0 . . ?
C1 C6 C5 120.18(17) . . ?
C1 C6 H2 119.9 . . ?
C5 C6 H2 119.9 . . ?
C8 B1\ B2 125.37(12) . . ?
C8 B1\ Se1 121.14(11) . . ?
B2 B1\ Se1 113.47(10) . . ?
N1 C8 B1\ 129.99(13) . . ?
N1 C8 C9 107.73(12) . . ?
B1\ C8 C9 122.29(12) . . ?
C27 C9 C11 109.33(12) . . ?
C27 C9 C10 108.00(12) . . ?
C11 C9 C10 112.00(12) . . ?
C27 C9 C8 113.50(12) . . ?
C11 C9 C8 103.00(11) . . ?
C10 C9 C8 111.02(12) . . ?
C9 C10 H6 109.5 . . ?
C9 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
C9 C10 H8 109.5 . . ?
H6 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C12 C11 C9 107.36(12) . . ?
C12 C11 H33 110.2 . . ?
C9 C11 H33 110.2 . . ?
C12 C11 H32 110.2 . . ?
C9 C11 H32 110.2 . . ?
H33 C11 H32 108.5 . . ?
N1 C12 C14 113.30(12) . . ?
N1 C12 C11 100.61(11) . . ?
C14 C12 C11 110.60(13) . . ?
N1 C12 C13 111.60(12) . . ?
C14 C12 C13 107.67(13) . . ?
C11 C12 C13 113.08(13) . . ?
C12 C13 H11 109.5 . . ?
C12 C13 H10 109.5 . . ?
H11 C13 H10 109.5 . . ?
C12 C13 H9 109.5 . . ?
H11 C13 H9 109.5 . . ?
H10 C13 H9 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H13 109.5 . . ?
H14 C14 H13 109.5 . . ?
C12 C14 H12 109.5 . . ?
H14 C14 H12 109.5 . . ?
H13 C14 H12 109.5 . . ?
C23 C15 C16 120.72(13) . . ?
C23 C15 N1 118.67(12) . . ?
C16 C15 N1 120.60(13) . . ?
C20 C16 C15 118.12(14) . . ?
C20 C16 C17 117.39(13) . . ?
C15 C16 C17 124.48(13) . . ?
C16 C17 C18 111.67(13) . . ?
C16 C17 C19 111.55(13) . . ?
C18 C17 C19 108.52(13) . . ?
C16 C17 H21 108.3 . . ?
C18 C17 H21 108.3 . . ?
C19 C17 H21 108.3 . . ?
C17 C18 H17 109.5 . . ?
C17 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
C17 C18 H15 109.5 . . ?
H17 C18 H15 109.5 . . ?
H16 C18 H15 109.5 . . ?
C17 C19 H20 109.5 . . ?
C17 C19 H19 109.5 . . ?
H20 C19 H19 109.5 . . ?
C17 C19 H18 109.5 . . ?
H20 C19 H18 109.5 . . ?
H19 C19 H18 109.5 . . ?
C21 C20 C16 121.71(14) . . ?
C21 C20 H22 119.1 . . ?
C16 C20 H22 119.1 . . ?
C22 C21 C20 119.57(14) . . ?
C22 C21 H23 120.2 . . ?
C20 C21 H23 120.2 . . ?
C21 C22 C23 121.32(14) . . ?
C21 C22 H31 119.3 . . ?
C23 C22 H31 119.3 . . ?
C22 C23 C15 118.51(14) . . ?
C22 C23 C24 117.62(13) . . ?
C15 C23 C24 123.86(13) . . ?
C23 C24 C25 111.08(13) . . ?
C23 C24 C26 111.33(13) . . ?
C25 C24 C26 109.78(14) . . ?
C23 C24 H30 108.2 . . ?
C25 C24 H30 108.2 . . ?
C26 C24 H30 108.2 . . ?
C24 C25 H26 109.5 . . ?
C24 C25 H25 109.5 . . ?
H26 C25 H25 109.5 . . ?
C24 C25 H24 109.5 . . ?
H26 C25 H24 109.5 . . ?
H25 C25 H24 109.5 . . ?
C24 C26 H29 109.5 . . ?
C24 C26 H27 109.5 . . ?
H29 C26 H27 109.5 . . ?
C24 C26 H28 109.5 . . ?
H29 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
C9 C27 H36 109.5 . . ?
C9 C27 H34 109.5 . . ?
H36 C27 H34 109.5 . . ?
C9 C27 H35 109.5 . . ?
H36 C27 H35 109.5 . . ?
H34 C27 H35 109.5 . . ?
N3 B2 N2 119.61(14) . . ?
N3 B2 B1\ 121.00(13) . . ?
N2 B2 B1\ 119.32(13) . . ?
N2 C29 H39 109.5 . . ?
N2 C29 H38 109.5 . . ?
H39 C29 H38 109.5 . . ?
N2 C29 H37 109.5 . . ?
H39 C29 H37 109.5 . . ?
H38 C29 H37 109.5 . . ?
N2 C30 H42 109.5 . . ?
N2 C30 H41 109.5 . . ?
H42 C30 H41 109.5 . . ?
N2 C30 H40 109.5 . . ?
H42 C30 H40 109.5 . . ?
H41 C30 H40 109.5 . . ?
N3 C31 H44 109.5 . . ?
N3 C31 H43 109.5 . . ?
H44 C31 H43 109.5 . . ?
N3 C31 H45 109.5 . . ?
H44 C31 H45 109.5 . . ?
H43 C31 H45 109.5 . . ?
N3 C32 H47 109.5 . . ?
N3 C32 H48 109.5 . . ?
H47 C32 H48 109.5 . . ?
N3 C32 H46 109.5 . . ?
H47 C32 H46 109.5 . . ?
H48 C32 H46 109.5 . . ?
C38 C33 C34 119.14(15) . . ?
C38 C33 Se2 119.34(12) . . ?
C34 C33 Se2 121.48(12) . . ?
C35 C34 C33 119.90(16) . . ?
C35 C34 H49 120.0 . . ?
C33 C34 H49 120.0 . . ?
C36 C35 C34 120.63(17) . . ?
C36 C35 H53 119.7 . . ?
C34 C35 H53 119.7 . . ?
C35 C36 C37 119.72(16) . . ?
C35 C36 H52 120.1 . . ?
C37 C36 H52 120.1 . . ?
C36 C37 C38 120.28(17) . . ?
C36 C37 H50 119.9 . . ?
C38 C37 H50 119.9 . . ?
C33 C38 C37 120.31(17) . . ?
C33 C38 H51 119.8 . . ?
C37 C38 H51 119.8 . . ?
C40 B4 B3 123.92(13) . . ?
C40 B4 Se2 121.90(11) . . ?
B3 B4 Se2 113.83(10) . . ?
N4 C40 B4 128.99(13) . . ?
N4 C40 C57 107.67(12) . . ?
B4 C40 C57 123.33(12) . . ?
C46 C41 C42 121.27(13) . . ?
C46 C41 N4 120.43(12) . . ?
C42 C41 N4 118.30(12) . . ?
C43 C42 C41 118.11(14) . . ?
C43 C42 C50 118.52(13) . . ?
C41 C42 C50 123.37(13) . . ?
C44 C43 C42 121.09(14) . . ?
C44 C43 H63 119.5 . . ?
C42 C43 H63 119.5 . . ?
C45 C44 C43 120.27(14) . . ?
C45 C44 H54 119.9 . . ?
C43 C44 H54 119.9 . . ?
C44 C45 C46 121.34(14) . . ?
C44 C45 H62 119.3 . . ?
C46 C45 H62 119.3 . . ?
C45 C46 C41 117.89(13) . . ?
C45 C46 C47 117.68(13) . . ?
C41 C46 C47 124.42(13) . . ?
C46 C47 C48 110.98(13) . . ?
C46 C47 C49 111.14(13) . . ?
C48 C47 C49 109.54(13) . . ?
C46 C47 H61 108.4 . . ?
C48 C47 H61 108.4 . . ?
C49 C47 H61 108.4 . . ?
C47 C48 H55 109.5 . . ?
C47 C48 H56 109.5 . . ?
H55 C48 H56 109.5 . . ?
C47 C48 H57 109.5 . . ?
H55 C48 H57 109.5 . . ?
H56 C48 H57 109.5 . . ?
C47 C49 H60 109.5 . . ?
C47 C49 H59 109.5 . . ?
H60 C49 H59 109.5 . . ?
C47 C49 H58 109.5 . . ?
H60 C49 H58 109.5 . . ?
H59 C49 H58 109.5 . . ?
C42 C50 C52 111.65(13) . . ?
C42 C50 C51 111.50(13) . . ?
C52 C50 C51 109.32(13) . . ?
C42 C50 H70 108.1 . . ?
C52 C50 H70 108.1 . . ?
C51 C50 H70 108.1 . . ?
C50 C51 H64 109.5 . . ?
C50 C51 H65 109.5 . . ?
H64 C51 H65 109.5 . . ?
C50 C51 H66 109.5 . . ?
H64 C51 H66 109.5 . . ?
H65 C51 H66 109.5 . . ?
C50 C52 H67 109.5 . . ?
C50 C52 H68 109.5 . . ?
H67 C52 H68 109.5 . . ?
C50 C52 H69 109.5 . . ?
H67 C52 H69 109.5 . . ?
H68 C52 H69 109.5 . . ?
N4 C53 C55 111.34(12) . . ?
N4 C53 C56 100.55(11) . . ?
C55 C53 C56 113.02(13) . . ?
N4 C53 C54 112.04(12) . . ?
C55 C53 C54 108.82(14) . . ?
C56 C53 C54 110.94(13) . . ?
C53 C54 H73 109.5 . . ?
C53 C54 H72 109.5 . . ?
H73 C54 H72 109.5 . . ?
C53 C54 H71 109.5 . . ?
H73 C54 H71 109.5 . . ?
H72 C54 H71 109.5 . . ?
C53 C55 H74 109.5 . . ?
C53 C55 H75 109.5 . . ?
H74 C55 H75 109.5 . . ?
C53 C55 H76 109.5 . . ?
H74 C55 H76 109.5 . . ?
H75 C55 H76 109.5 . . ?
C53 C56 C57 106.81(12) . . ?
C53 C56 H84 110.4 . . ?
C57 C56 H84 110.4 . . ?
C53 C56 H83 110.4 . . ?
C57 C56 H83 110.4 . . ?
H84 C56 H83 108.6 . . ?
C59 C57 C58 108.41(14) . . ?
C59 C57 C40 111.08(13) . . ?
C58 C57 C40 112.90(13) . . ?
C59 C57 C56 108.73(13) . . ?
C58 C57 C56 112.39(13) . . ?
C40 C57 C56 103.22(11) . . ?
C57 C58 H77 109.5 . . ?
C57 C58 H78 109.5 . . ?
H77 C58 H78 109.5 . . ?
C57 C58 H79 109.5 . . ?
H77 C58 H79 109.5 . . ?
H78 C58 H79 109.5 . . ?
C57 C59 H81 109.5 . . ?
C57 C59 H80 109.5 . . ?
H81 C59 H80 109.5 . . ?
C57 C59 H82 109.5 . . ?
H81 C59 H82 109.5 . . ?
H80 C59 H82 109.5 . . ?
N6 B3 N5 121.36(14) . . ?
N6 B3 B4 116.44(13) . . ?
N5 B3 B4 122.20(13) . . ?
N5 C61 H85 109.5 . . ?
N5 C61 H86 109.5 . . ?
H85 C61 H86 109.5 . . ?
N5 C61 H87 109.5 . . ?
H85 C61 H87 109.5 . . ?
H86 C61 H87 109.5 . . ?
N5 C62 H88 109.5 . . ?
N5 C62 H89 109.5 . . ?
H88 C62 H89 109.5 . . ?
N5 C62 H90 109.5 . . ?
H88 C62 H90 109.5 . . ?
H89 C62 H90 109.5 . . ?
N6 C63 H93 109.5 . . ?
N6 C63 H92 109.5 . . ?
H93 C63 H92 109.5 . . ?
N6 C63 H91 109.5 . . ?
H93 C63 H91 109.5 . . ?
H92 C63 H91 109.5 . . ?
N6 C64 H96 109.5 . . ?
N6 C64 H94 109.5 . . ?
H96 C64 H94 109.5 . . ?
N6 C64 H95 109.5 . . ?
H96 C64 H95 109.5 . . ?
H94 C64 H95 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(2) . . . . ?
Se1 C1 C2 C3 -177.61(12) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
Se1 C1 C6 C5 177.41(13) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C15 N1 C8 B1\ 0.5(2) . . . . ?
C12 N1 C8 B1\ -176.76(14) . . . . ?
C15 N1 C8 C9 -179.94(12) . . . . ?
C12 N1 C8 C9 2.75(16) . . . . ?
B2 B1\ C8 N1 171.73(14) . . . . ?
Se1 B1\ C8 N1 -6.5(2) . . . . ?
B2 B1\ C8 C9 -7.7(2) . . . . ?
Se1 B1\ C8 C9 174.02(10) . . . . ?
N1 C8 C9 C27 131.68(13) . . . . ?
B1\ C8 C9 C27 -48.76(18) . . . . ?
N1 C8 C9 C11 13.60(15) . . . . ?
B1\ C8 C9 C11 -166.84(13) . . . . ?
N1 C8 C9 C10 -106.44(13) . . . . ?
B1\ C8 C9 C10 73.12(17) . . . . ?
C27 C9 C11 C12 -145.69(13) . . . . ?
C10 C9 C11 C12 94.65(14) . . . . ?
C8 C9 C11 C12 -24.72(15) . . . . ?
C8 N1 C12 C14 -135.87(14) . . . . ?
C15 N1 C12 C14 46.75(18) . . . . ?
C8 N1 C12 C11 -17.81(15) . . . . ?
C15 N1 C12 C11 164.81(12) . . . . ?
C8 N1 C12 C13 102.40(15) . . . . ?
C15 N1 C12 C13 -74.98(17) . . . . ?
C9 C11 C12 N1 25.50(15) . . . . ?
C9 C11 C12 C14 145.53(13) . . . . ?
C9 C11 C12 C13 -93.64(15) . . . . ?
C8 N1 C15 C23 93.75(16) . . . . ?
C12 N1 C15 C23 -89.13(16) . . . . ?
C8 N1 C15 C16 -85.73(17) . . . . ?
C12 N1 C15 C16 91.40(16) . . . . ?
C23 C15 C16 C20 1.9(2) . . . . ?
N1 C15 C16 C20 -178.64(12) . . . . ?
C23 C15 C16 C17 -176.89(13) . . . . ?
N1 C15 C16 C17 2.6(2) . . . . ?
C20 C16 C17 C18 -60.88(18) . . . . ?
C15 C16 C17 C18 117.91(16) . . . . ?
C20 C16 C17 C19 60.75(18) . . . . ?
C15 C16 C17 C19 -120.46(16) . . . . ?
C15 C16 C20 C21 -0.1(2) . . . . ?
C17 C16 C20 C21 178.73(14) . . . . ?
C16 C20 C21 C22 -1.1(2) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 C15 1.0(2) . . . . ?
C21 C22 C23 C24 -177.89(14) . . . . ?
C16 C15 C23 C22 -2.3(2) . . . . ?
N1 C15 C23 C22 178.20(12) . . . . ?
C16 C15 C23 C24 176.52(13) . . . . ?
N1 C15 C23 C24 -3.0(2) . . . . ?
C22 C23 C24 C25 67.26(18) . . . . ?
C15 C23 C24 C25 -111.59(16) . . . . ?
C22 C23 C24 C26 -55.40(18) . . . . ?
C15 C23 C24 C26 125.74(15) . . . . ?
C32 N3 B2 N2 166.89(14) . . . . ?
C31 N3 B2 N2 -29.1(2) . . . . ?
C32 N3 B2 B1\ -15.9(2) . . . . ?
C31 N3 B2 B1\ 148.03(14) . . . . ?
C30 N2 B2 N3 159.45(14) . . . . ?
C29 N2 B2 N3 -25.9(2) . . . . ?
C30 N2 B2 B1\ -17.8(2) . . . . ?
C29 N2 B2 B1\ 156.93(15) . . . . ?
C8 B1\ B2 N3 106.87(17) . . . . ?
Se1 B1\ B2 N3 -74.75(16) . . . . ?
C8 B1\ B2 N2 -75.96(19) . . . . ?
Se1 B1\ B2 N2 102.42(14) . . . . ?
C38 C33 C34 C35 1.2(2) . . . . ?
Se2 C33 C34 C35 179.04(13) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C34 C33 C38 C37 -0.7(2) . . . . ?
Se2 C33 C38 C37 -178.55(13) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C41 N4 C40 B4 -17.0(2) . . . . ?
C53 N4 C40 B4 171.42(14) . . . . ?
C41 N4 C40 C57 164.39(12) . . . . ?
C53 N4 C40 C57 -7.23(16) . . . . ?
B3 B4 C40 N4 -162.86(14) . . . . ?
Se2 B4 C40 N4 9.9(2) . . . . ?
B3 B4 C40 C57 15.6(2) . . . . ?
Se2 B4 C40 C57 -171.66(11) . . . . ?
C40 N4 C41 C46 101.43(16) . . . . ?
C53 N4 C41 C46 -87.56(16) . . . . ?
C40 N4 C41 C42 -79.23(17) . . . . ?
C53 N4 C41 C42 91.78(16) . . . . ?
C46 C41 C42 C43 0.2(2) . . . . ?
N4 C41 C42 C43 -179.12(13) . . . . ?
C46 C41 C42 C50 -179.71(13) . . . . ?
N4 C41 C42 C50 1.0(2) . . . . ?
C41 C42 C43 C44 1.3(2) . . . . ?
C50 C42 C43 C44 -178.79(14) . . . . ?
C42 C43 C44 C45 -1.1(2) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C44 C45 C46 C41 2.0(2) . . . . ?
C44 C45 C46 C47 -177.54(14) . . . . ?
C42 C41 C46 C45 -1.8(2) . . . . ?
N4 C41 C46 C45 177.52(13) . . . . ?
C42 C41 C46 C47 177.67(13) . . . . ?
N4 C41 C46 C47 -3.0(2) . . . . ?
C45 C46 C47 C48 -60.44(17) . . . . ?
C41 C46 C47 C48 120.09(15) . . . . ?
C45 C46 C47 C49 61.73(18) . . . . ?
C41 C46 C47 C49 -117.74(16) . . . . ?
C43 C42 C50 C52 -68.83(18) . . . . ?
C41 C42 C50 C52 111.09(16) . . . . ?
C43 C42 C50 C51 53.78(19) . . . . ?
C41 C42 C50 C51 -126.29(15) . . . . ?
C40 N4 C53 C55 141.61(13) . . . . ?
C41 N4 C53 C55 -30.15(18) . . . . ?
C40 N4 C53 C56 21.61(15) . . . . ?
C41 N4 C53 C56 -150.15(13) . . . . ?
C40 N4 C53 C54 -96.26(15) . . . . ?
C41 N4 C53 C54 91.97(16) . . . . ?
N4 C53 C56 C57 -26.86(15) . . . . ?
C55 C53 C56 C57 -145.64(13) . . . . ?
C54 C53 C56 C57 91.82(15) . . . . ?
N4 C40 C57 C59 -126.86(14) . . . . ?
B4 C40 C57 C59 54.40(18) . . . . ?
N4 C40 C57 C58 111.12(15) . . . . ?
B4 C40 C57 C58 -67.62(19) . . . . ?
N4 C40 C57 C56 -10.49(15) . . . . ?
B4 C40 C57 C56 170.77(13) . . . . ?
C53 C56 C57 C59 141.74(14) . . . . ?
C53 C56 C57 C58 -98.24(15) . . . . ?
C53 C56 C57 C40 23.71(15) . . . . ?
C64 N6 B3 N5 167.45(15) . . . . ?
C63 N6 B3 N5 -23.1(3) . . . . ?
C64 N6 B3 B4 -13.2(2) . . . . ?
C63 N6 B3 B4 156.26(16) . . . . ?
C61 N5 B3 N6 162.08(15) . . . . ?
C62 N5 B3 N6 -25.3(2) . . . . ?
C61 N5 B3 B4 -17.2(2) . . . . ?
C62 N5 B3 B4 155.44(16) . . . . ?
C40 B4 B3 N6 88.75(18) . . . . ?
Se2 B4 B3 N6 -84.51(15) . . . . ?
C40 B4 B3 N5 -91.94(19) . . . . ?
Se2 B4 B3 N5 94.80(15) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.057

