# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_25kub307_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2500850'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N5'
_chemical_formula_sum            'C17 H15 N5'
_chemical_formula_weight         289.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.3413(7)
_cell_length_b                   7.4223(7)
_cell_length_c                   29.993(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.188(4)
_cell_angle_gamma                90
_cell_volume                     1409.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    788
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8609.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1406
_reflns_number_total             2491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²+1.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N2) = Uanis(N1)
Uanis(C9) = Uanis(N3)
Uanis(C1) = Uanis(N3)
Uanis(C9) = Uanis(C10)
Uanis(N5) = Uanis(N4)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.7234(6) 0.1542(5) 0.50170(11) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.4102(5) 0.2641(5) 0.47432(11) 0.0347(5) Uani 1 1 d . . . . .
N3 N 0.4779(6) 0.3099(5) 0.55087(12) 0.0347(5) Uani 1 1 d . . . . .
N4 N 0.3687(6) 0.4313(5) 0.64137(11) 0.0370(7) Uani 1 1 d . . . . .
N5 N 0.6975(6) 0.3409(5) 0.66160(12) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.5448(7) 0.2386(6) 0.51048(14) 0.0347(5) Uani 1 1 d . . . . .
C2 C 0.6985(7) 0.1205(5) 0.45604(13) 0.0282(10) Uani 1 1 d . . . . .
C3 C 0.5041(6) 0.1879(5) 0.43851(13) 0.0285(10) Uani 1 1 d . . . . .
C4 C 0.4414(7) 0.1715(6) 0.39343(14) 0.0367(11) Uani 1 1 d . . . . .
H4 H 0.309273 0.216339 0.381762 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5806(8) 0.0871(6) 0.36665(15) 0.0407(12) Uani 1 1 d . . . . .
H5 H 0.543376 0.073766 0.335707 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7753(7) 0.0204(6) 0.38360(15) 0.0388(12) Uani 1 1 d . . . . .
H6 H 0.867644 -0.035199 0.363869 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8357(7) 0.0338(6) 0.42824(13) 0.0303(10) Uani 1 1 d . . . . .
H7 H 0.966382 -0.014432 0.439760 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1993(7) 0.3429(6) 0.47406(16) 0.0412(12) Uani 1 1 d . . . . .
H8A H 0.106467 0.264038 0.490361 0.062 Uiso 1 1 calc R U . . .
H8B H 0.142611 0.356268 0.443165 0.062 Uiso 1 1 calc R U . . .
H8C H 0.207117 0.461426 0.488469 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6017(7) 0.2860(6) 0.58406(14) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.730059 0.222774 0.580665 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5531(7) 0.3539(6) 0.62844(14) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.1739(7) 0.4698(7) 0.61472(16) 0.0449(13) Uani 1 1 d . . . . .
H11A H 0.052430 0.452152 0.633079 0.067 Uiso 1 1 calc R U . . .
H11B H 0.162339 0.388190 0.589006 0.067 Uiso 1 1 calc R U . . .
H11C H 0.176202 0.594718 0.604211 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4001(7) 0.4720(6) 0.68607(13) 0.0313(10) Uani 1 1 d . . . . .
C13 C 0.6046(7) 0.4129(6) 0.69818(13) 0.0291(10) Uani 1 1 d . . . . .
C14 C 0.6872(7) 0.4331(6) 0.74193(14) 0.0364(11) Uani 1 1 d . . . . .
H14 H 0.825841 0.393147 0.750560 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5620(8) 0.5122(6) 0.77203(15) 0.0419(12) Uani 1 1 d . . . . .
H15 H 0.614614 0.526337 0.802101 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3567(8) 0.5732(6) 0.75950(16) 0.0455(13) Uani 1 1 d . . . . .
H16 H 0.274859 0.628819 0.781238 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2723(7) 0.5542(6) 0.71654(15) 0.0386(12) Uani 1 1 d . . . . .
H17 H 0.133826 0.594895 0.708036 0.046 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 C1 1.333(5) . ?
N1 C2 1.393(5) . ?
N2 C1 1.356(5) . ?
N2 C3 1.378(5) . ?
N2 C8 1.460(5) . ?
N3 C1 1.409(5) . ?
N3 C9 1.246(5) . ?
N4 C10 1.378(5) . ?
N4 C11 1.462(5) . ?
N4 C12 1.378(5) . ?
N5 C10 1.318(5) . ?
N5 C13 1.381(5) . ?
C2 C3 1.405(6) . ?
C2 C7 1.395(5) . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.472(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.398(6) . ?
C12 C17 1.395(6) . ?
C13 C14 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9500 . ?

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 N1 C2 103.1(4) . . ?
C1 N2 C3 106.6(4) . . ?
C1 N2 C8 126.6(4) . . ?
C3 N2 C8 126.6(4) . . ?
C9 N3 C1 115.3(4) . . ?
C10 N4 C11 129.2(4) . . ?
C10 N4 C12 106.6(4) . . ?
C12 N4 C11 124.1(4) . . ?
C10 N5 C13 105.2(4) . . ?
N1 C1 N2 114.3(4) . . ?
N1 C1 N3 130.2(4) . . ?
N2 C1 N3 115.4(4) . . ?
N1 C2 C3 110.7(4) . . ?
N1 C2 C7 129.1(4) . . ?
C7 C2 C3 120.3(4) . . ?
N2 C3 C2 105.2(3) . . ?
N2 C3 C4 132.8(4) . . ?
C4 C3 C2 122.0(4) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.7(4) . . ?
C6 C7 H7 121.1 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9 119.3 . . ?
N3 C9 C10 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
N4 C10 C9 128.4(4) . . ?
N5 C10 N4 112.5(4) . . ?
N5 C10 C9 119.1(4) . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 105.4(4) . . ?
N4 C12 C17 132.5(4) . . ?
C17 C12 C13 122.1(4) . . ?
N5 C13 C12 110.2(4) . . ?
N5 C13 C14 129.4(4) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 121.7 . . ?
C16 C17 C12 116.7(4) . . ?
C16 C17 H17 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.1(4) . . . . ?
N1 C2 C3 C4 179.9(4) . . . . ?
N1 C2 C7 C6 -178.8(4) . . . . ?
N2 C3 C4 C5 179.1(4) . . . . ?
N3 C9 C10 N4 7.4(7) . . . . ?
N3 C9 C10 N5 -173.5(4) . . . . ?
N4 C12 C13 N5 1.1(5) . . . . ?
N4 C12 C13 C14 -179.6(4) . . . . ?
N4 C12 C17 C16 179.9(4) . . . . ?
N5 C13 C14 C15 179.0(4) . . . . ?
C1 N1 C2 C3 0.6(4) . . . . ?
C1 N1 C2 C7 -179.5(4) . . . . ?
C1 N2 C3 C2 -0.7(4) . . . . ?
C1 N2 C3 C4 179.5(4) . . . . ?
C1 N3 C9 C10 179.7(4) . . . . ?
C2 N1 C1 N2 -1.1(5) . . . . ?
C2 N1 C1 N3 -178.7(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 N2 C1 N1 1.1(5) . . . . ?
C3 N2 C1 N3 179.2(3) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
C7 C2 C3 N2 -179.9(3) . . . . ?
C7 C2 C3 C4 0.0(6) . . . . ?
C8 N2 C1 N1 176.4(4) . . . . ?
C8 N2 C1 N3 -5.6(6) . . . . ?
C8 N2 C3 C2 -175.9(4) . . . . ?
C8 N2 C3 C4 4.3(7) . . . . ?
C9 N3 C1 N1 -2.4(6) . . . . ?
C9 N3 C1 N2 179.9(4) . . . . ?
C10 N4 C12 C13 -1.0(4) . . . . ?
C10 N4 C12 C17 178.6(4) . . . . ?
C10 N5 C13 C12 -0.7(5) . . . . ?
C10 N5 C13 C14 -179.9(4) . . . . ?
C11 N4 C10 N5 179.6(4) . . . . ?
C11 N4 C10 C9 -1.2(7) . . . . ?
C11 N4 C12 C13 179.9(4) . . . . ?
C11 N4 C12 C17 -0.5(7) . . . . ?
C12 N4 C10 N5 0.7(5) . . . . ?
C12 N4 C10 C9 179.9(4) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 N5 C10 N4 0.0(5) . . . . ?
C13 N5 C10 C9 -179.3(4) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C12 -0.2(7) . . . . ?
C17 C12 C13 N5 -178.6(4) . . . . ?
C17 C12 C13 C14 0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_24kub232_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2500848'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H56 B20 Cd2 N12'
_chemical_formula_sum            'C38 H56 B20 Cd2 N12'
_chemical_formula_weight         1121.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7328(6)
_cell_length_b                   16.9377(7)
_cell_length_c                   12.8151(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.554(2)
_cell_angle_gamma                90
_cell_volume                     2495.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.6561.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11251
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.265
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3774
_reflns_number_total             5513
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+2.5435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed X: H6A(0.41858) H10(0.26758)
 Fixed Y: H6A(0.532889) H10(0.671)
 Fixed Z: H6A(0.4479) H10(0.49532)
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B3(H3), B4(H4A), B5(H5A), B7(H7A), B8(H8), B9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.53330(3) 0.36288(2) 0.48117(3) 0.02831(12) Uani 1 1 d . . . . .
N1 N 0.2702(4) 0.4006(2) 0.3172(3) 0.0287(9) Uani 1 1 d . . . . .
N2 N 0.3499(3) 0.3538(2) 0.4958(3) 0.0284(9) Uani 1 1 d . . . . .
N3 N 0.1571(3) 0.3608(2) 0.4445(3) 0.0281(9) Uani 1 1 d . . . . .
N4 N 0.5240(3) 0.3964(2) 0.3144(3) 0.0275(9) Uani 1 1 d . . . . .
N5 N 0.4722(4) 0.3832(2) 0.1394(3) 0.0299(10) Uani 1 1 d . . . . .
N6 N 0.5453(4) 0.2268(3) 0.4606(4) 0.0400(11) Uani 1 1 d . . . . .
C1 C 0.2614(4) 0.3728(3) 0.4166(4) 0.0268(11) Uani 1 1 d . . . . .
C2 C 0.3007(4) 0.3275(3) 0.5804(4) 0.0297(11) Uani 1 1 d . . . . .
C3 C 0.1798(4) 0.3332(3) 0.5487(4) 0.0282(11) Uani 1 1 d . . . . .
C4 C 0.1044(4) 0.3141(3) 0.6160(4) 0.0329(12) Uani 1 1 d . . . . .
H4 H 0.010767 0.320031 0.591467 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1567(5) 0.2868(3) 0.7167(4) 0.0366(13) Uani 1 1 d . . . . .
H5 H 0.102237 0.270270 0.772351 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2751(5) 0.2803(3) 0.7476(4) 0.0367(13) Uani 1 1 d . . . . .
H6 H 0.311221 0.258099 0.826750 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3506(5) 0.3010(3) 0.6814(4) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.444203 0.296588 0.707576 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0421(4) 0.3682(3) 0.3770(4) 0.0380(13) Uani 1 1 d . . . . .
H8A H 0.003093 0.309571 0.361655 0.057 Uiso 1 1 calc R U . . .
H8B H 0.049634 0.395820 0.301391 0.057 Uiso 1 1 calc R U . . .
H8C H -0.012892 0.404834 0.417139 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3216(4) 0.3461(3) 0.2492(4) 0.0301(11) Uani 1 1 d . . . . .
H9A H 0.263408 0.341454 0.171207 0.036 Uiso 1 1 calc R U . . .
H9B H 0.329989 0.287347 0.285499 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4389(4) 0.3739(3) 0.2349(4) 0.0270(11) Uani 1 1 d . . . . .
C11 C 0.6141(4) 0.4254(3) 0.2703(4) 0.0260(10) Uani 1 1 d . . . . .
C12 C 0.7180(4) 0.4616(3) 0.3179(4) 0.0317(12) Uani 1 1 d . . . . .
H12 H 0.742843 0.467366 0.403827 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7884(5) 0.4900(3) 0.2517(4) 0.0370(13) Uani 1 1 d . . . . .
H13 H 0.869488 0.519501 0.285419 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7550(5) 0.4807(3) 0.1412(4) 0.0429(14) Uani 1 1 d . . . . .
H14 H 0.812276 0.503514 0.091496 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6537(5) 0.4442(3) 0.0922(4) 0.0389(13) Uani 1 1 d . . . . .
H15 H 0.630790 0.437007 0.006415 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5822(4) 0.4171(3) 0.1590(4) 0.0307(11) Uani 1 1 d . . . . .
C17 C 0.4057(5) 0.3600(3) 0.0345(4) 0.0397(13) Uani 1 1 d . . . . .
H17A H 0.367191 0.301686 0.039984 0.060 Uiso 1 1 calc R U . . .
H17B H 0.463767 0.357908 -0.022586 0.060 Uiso 1 1 calc R U . . .
H17C H 0.336576 0.403205 0.007665 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5177(5) 0.1737(4) 0.5040(5) 0.0446(15) Uani 1 1 d . . . . .
C19 C 0.4817(6) 0.1062(4) 0.5607(5) 0.0574(18) Uani 1 1 d . . . . .
H19A H 0.439065 0.062346 0.503029 0.086 Uiso 1 1 calc R U . . .
H19B H 0.420856 0.125942 0.609867 0.086 Uiso 1 1 calc R U . . .
H19C H 0.558198 0.079633 0.611648 0.086 Uiso 1 1 calc R U . . .
B1 B 0.2371(5) 0.5205(3) 0.1632(4) 0.0314(13) Uani 1 1 d . . . . .
H1 H 0.230319 0.483348 0.083379 0.038 Uiso 1 1 calc R U . . .
B2 B 0.2529(5) 0.4874(3) 0.2897(4) 0.0270(12) Uani 1 1 d . . . . .
B3 B 0.3571(5) 0.5599(3) 0.2448(4) 0.0280(12) Uani 1 1 d . . . . .
H3 H 0.450334 0.551327 0.223094 0.034 Uiso 1 1 calc R U . . .
B4 B 0.2321(5) 0.6196(3) 0.1825(5) 0.0320(13) Uani 1 1 d . . . . .
H4A H 0.218949 0.661331 0.106284 0.038 Uiso 1 1 calc R U . . .
B5 B 0.1312(5) 0.5513(3) 0.2278(4) 0.0292(13) Uani 1 1 d . . . . .
H5A H 0.032340 0.536398 0.190224 0.035 Uiso 1 1 calc R U . . .
B6 B 0.3405(5) 0.5570(3) 0.3819(5) 0.0288(13) Uani 1 1 d . . . . .
H6A H 0.418580 0.532889 0.447900 0.035 Uiso 1 1 d . U . . .
B7 B 0.3231(5) 0.6510(3) 0.3060(5) 0.0288(13) Uani 1 1 d . . . . .
H7A H 0.384561 0.707116 0.307554 0.035 Uiso 1 1 calc R U . . .
B8 B 0.1671(5) 0.6432(3) 0.2962(4) 0.0293(12) Uani 1 1 d . . . . .
H8 H 0.095053 0.693422 0.289179 0.035 Uiso 1 1 calc R U . . .
B9 B 0.1833(5) 0.5503(3) 0.3720(4) 0.0287(12) Uani 1 1 d . . . . .
H9 H 0.127287 0.521032 0.429523 0.034 Uiso 1 1 calc R U . . .
B10 B 0.2602(5) 0.6349(3) 0.4150(4) 0.0270(12) Uani 1 1 d . . . . .
H10 H 0.267580 0.671000 0.495320 0.032 Uiso 1 1 d . 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
Cd1 N2 2.203(4) . ?
Cd1 N4 2.193(4) . ?
Cd1 N6 2.328(5) . ?
Cd1 B6 2.464(6) 3_666 ?
Cd1 B10 2.520(6) 3_666 ?
N1 C1 1.381(6) . ?
N1 C9 1.477(6) . ?
N1 B2 1.516(7) . ?
N2 C1 1.337(6) . ?
N2 C2 1.399(6) . ?
N3 C1 1.357(6) . ?
N3 C3 1.390(6) . ?
N3 C8 1.455(6) . ?
N4 C10 1.331(6) . ?
N4 C11 1.385(6) . ?
N5 C10 1.366(6) . ?
N5 C16 1.389(6) . ?
N5 C17 1.467(6) . ?
N6 C18 1.139(7) . ?
C2 C3 1.398(7) . ?
C2 C7 1.384(7) . ?
C3 C4 1.391(6) . ?
C4 H4 1.0850 . ?
C4 C5 1.393(7) . ?
C5 H5 1.0850 . ?
C5 C6 1.370(7) . ?
C6 H6 1.0850 . ?
C6 C7 1.388(7) . ?
C7 H7 1.0850 . ?
C8 H8A 1.0950 . ?
C8 H8B 1.0950 . ?
C8 H8C 1.0950 . ?
C9 H9A 1.0950 . ?
C9 H9B 1.0950 . ?
C9 C10 1.501(7) . ?
C11 C12 1.391(7) . ?
C11 C16 1.407(6) . ?
C12 H12 1.0850 . ?
C12 C13 1.384(7) . ?
C13 H13 1.0850 . ?
C13 C14 1.401(7) . ?
C14 H14 1.0850 . ?
C14 C15 1.375(7) . ?
C15 H15 1.0850 . ?
C15 C16 1.391(7) . ?
C17 H17A 1.0950 . ?
C17 H17B 1.0950 . ?
C17 H17C 1.0950 . ?
C18 C19 1.461(9) . ?
C19 H19A 1.0950 . ?
C19 H19B 1.0950 . ?
C19 H19C 1.0950 . ?
B1 H1 1.1901 . ?
B1 B2 1.690(7) . ?
B1 B3 1.712(8) . ?
B1 B4 1.699(8) . ?
B1 B5 1.707(8) . ?
B2 B3 1.902(8) . ?
B2 B5 1.841(8) . ?
B2 B6 1.832(8) . ?
B2 B9 1.805(8) . ?
B3 H3 1.1901 . ?
B3 B4 1.828(8) . ?
B3 B6 1.807(8) . ?
B3 B7 1.812(8) . ?
B4 H4A 1.1901 . ?
B4 B5 1.831(8) . ?
B4 B7 1.804(8) . ?
B4 B8 1.820(8) . ?
B5 H5A 1.1901 . ?
B5 B8 1.794(8) . ?
B5 B9 1.827(8) . ?
B6 H6A 1.188(6) . ?
B6 B7 1.856(8) . ?
B6 B9 1.826(8) . ?
B6 B10 1.721(8) . ?
B7 H7A 1.1901 . ?
B7 B8 1.814(8) . ?
B7 B10 1.727(8) . ?
B8 H8 1.1901 . ?
B8 B9 1.838(8) . ?
B8 B10 1.692(8) . ?
B9 H9 1.1901 . ?
B9 B10 1.723(8) . ?
B10 H10 1.186(6) . ?

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
N2 Cd1 N6 91.33(15) . . ?
N2 Cd1 B6 115.84(16) . 3_666 ?
N2 Cd1 B10 143.94(16) . 3_666 ?
N4 Cd1 N2 104.03(15) . . ?
N4 Cd1 N6 97.97(15) . . ?
N4 Cd1 B6 117.17(18) . 3_666 ?
N4 Cd1 B10 111.44(16) . 3_666 ?
N6 Cd1 B6 125.75(17) . 3_666 ?
N6 Cd1 B10 90.06(17) . 3_666 ?
B6 Cd1 B10 40.40(18) 3_666 3_666 ?
C1 N1 C9 116.5(4) . . ?
C1 N1 B2 120.8(4) . . ?
C9 N1 B2 121.4(4) . . ?
C1 N2 Cd1 122.7(3) . . ?
C1 N2 C2 106.7(4) . . ?
C2 N2 Cd1 130.5(3) . . ?
C1 N3 C3 107.1(4) . . ?
C1 N3 C8 127.5(4) . . ?
C3 N3 C8 125.2(4) . . ?
C10 N4 Cd1 123.7(3) . . ?
C10 N4 C11 107.8(4) . . ?
C11 N4 Cd1 126.6(3) . . ?
C10 N5 C16 107.9(4) . . ?
C10 N5 C17 126.5(4) . . ?
C16 N5 C17 125.5(4) . . ?
C18 N6 Cd1 134.2(5) . . ?
N2 C1 N1 126.3(4) . . ?
N2 C1 N3 111.5(4) . . ?
N3 C1 N1 122.1(4) . . ?
C3 C2 N2 107.8(4) . . ?
C7 C2 N2 131.7(5) . . ?
C7 C2 C3 120.6(5) . . ?
N3 C3 C2 106.9(4) . . ?
N3 C3 C4 130.6(5) . . ?
C4 C3 C2 122.5(5) . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.8(5) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 116.8(5) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.7(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N4 C10 N5 110.3(4) . . ?
N4 C10 C9 124.2(4) . . ?
N5 C10 C9 125.4(4) . . ?
N4 C11 C12 130.6(4) . . ?
N4 C11 C16 108.0(4) . . ?
C12 C11 C16 121.4(5) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.5(5) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(5) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116.1(5) . . ?
C16 C15 H15 121.9 . . ?
N5 C16 C11 105.9(4) . . ?
N5 C16 C15 132.7(5) . . ?
C15 C16 C11 121.3(5) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 C19 179.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
B2 B1 H1 128.7 . . ?
B2 B1 B3 68.0(3) . . ?
B2 B1 B4 100.9(4) . . ?
B2 B1 B5 65.6(3) . . ?
B3 B1 H1 129.5 . . ?
B4 B1 H1 130.4 . . ?
B4 B1 B3 64.8(4) . . ?
B4 B1 B5 65.0(3) . . ?
B5 B1 H1 130.5 . . ?
B5 B1 B3 100.0(4) . . ?
N1 B2 B1 121.8(4) . . ?
N1 B2 B3 129.2(4) . . ?
N1 B2 B5 136.6(4) . . ?
N1 B2 B6 116.3(4) . . ?
N1 B2 B9 119.5(4) . . ?
B1 B2 B3 56.6(3) . . ?
B1 B2 B5 57.6(3) . . ?
B1 B2 B6 110.2(4) . . ?
B1 B2 B9 112.9(4) . . ?
B5 B2 B3 88.9(3) . . ?
B6 B2 B3 57.9(3) . . ?
B6 B2 B5 100.7(4) . . ?
B9 B2 B3 100.9(4) . . ?
B9 B2 B5 60.1(3) . . ?
B9 B2 B6 60.3(3) . . ?
B1 B3 B2 55.5(3) . . ?
B1 B3 H3 119.5 . . ?
B1 B3 B4 57.2(3) . . ?
B1 B3 B6 110.3(4) . . ?
B1 B3 B7 111.8(4) . . ?
B2 B3 H3 132.0 . . ?
B4 B3 B2 88.9(4) . . ?
B4 B3 H3 131.3 . . ?
B6 B3 B2 59.1(3) . . ?
B6 B3 H3 120.5 . . ?
B6 B3 B4 101.9(4) . . ?
B6 B3 B7 61.7(3) . . ?
B7 B3 B2 102.0(4) . . ?
B7 B3 H3 119.8 . . ?
B7 B3 B4 59.4(3) . . ?
B1 B4 B3 57.9(3) . . ?
B1 B4 H4A 118.1 . . ?
B1 B4 B5 57.7(3) . . ?
B1 B4 B7 112.8(4) . . ?
B1 B4 B8 111.4(4) . . ?
B3 B4 H4A 130.4 . . ?
B3 B4 B5 91.5(4) . . ?
B5 B4 H4A 130.5 . . ?
B7 B4 B3 59.9(3) . . ?
B7 B4 H4A 120.1 . . ?
B7 B4 B5 102.4(4) . . ?
B7 B4 B8 60.1(3) . . ?
B8 B4 B3 101.5(4) . . ?
B8 B4 H4A 121.3 . . ?
B8 B4 B5 58.9(3) . . ?
B1 B5 B2 56.7(3) . . ?
B1 B5 B4 57.3(3) . . ?
B1 B5 H5A 118.9 . . ?
B1 B5 B8 112.3(4) . . ?
B1 B5 B9 111.0(4) . . ?
B2 B5 H5A 131.1 . . ?
B4 B5 B2 90.7(4) . . ?
B4 B5 H5A 130.2 . . ?
B8 B5 B2 102.3(4) . . ?
B8 B5 B4 60.3(3) . . ?
B8 B5 H5A 119.8 . . ?
B8 B5 B9 61.0(3) . . ?
B9 B5 B2 59.0(3) . . ?
B9 B5 B4 102.7(4) . . ?
B9 B5 H5A 120.6 . . ?
Cd1 B6 H6A 54.2(2) 3_666 . ?
B2 B6 Cd1 173.3(4) . 3_666 ?
B2 B6 H6A 119.3(4) . . ?
B2 B6 B7 103.1(4) . . ?
B3 B6 Cd1 120.7(3) . 3_666 ?
B3 B6 B2 63.0(3) . . ?
B3 B6 H6A 118.9(4) . . ?
B3 B6 B7 59.3(3) . . ?
B3 B6 B9 103.8(4) . . ?
B7 B6 Cd1 83.6(3) . 3_666 ?
B7 B6 H6A 131.0(5) . . ?
B9 B6 Cd1 122.6(3) . 3_666 ?
B9 B6 B2 59.1(3) . . ?
B9 B6 H6A 130.7(5) . . ?
B9 B6 B7 90.8(3) . . ?
B10 B6 Cd1 71.5(3) . 3_666 ?
B10 B6 B2 112.8(4) . . ?
B10 B6 B3 113.0(4) . . ?
B10 B6 H6A 118.1(4) . . ?
B10 B6 B7 57.6(3) . . ?
B10 B6 B9 58.0(3) . . ?
B3 B7 B6 59.0(3) . . ?
B3 B7 H7A 120.1 . . ?
B3 B7 B8 102.4(4) . . ?
B4 B7 B3 60.7(3) . . ?
B4 B7 B6 101.0(4) . . ?
B4 B7 H7A 120.0 . . ?
B4 B7 B8 60.4(3) . . ?
B6 B7 H7A 132.3 . . ?
B8 B7 B6 88.7(4) . . ?
B8 B7 H7A 131.2 . . ?
B10 B7 B3 112.4(4) . . ?
B10 B7 B4 112.9(4) . . ?
B10 B7 B6 57.3(3) . . ?
B10 B7 H7A 117.9 . . ?
B10 B7 B8 57.0(3) . . ?
B4 B8 H8 120.1 . . ?
B4 B8 B9 102.7(4) . . ?
B5 B8 B4 60.9(3) . . ?
B5 B8 B7 103.5(4) . . ?
B5 B8 H8 119.2 . . ?
B5 B8 B9 60.4(3) . . ?
B7 B8 B4 59.5(3) . . ?
B7 B8 H8 130.1 . . ?
B7 B8 B9 91.7(4) . . ?
B9 B8 H8 130.4 . . ?
B10 B8 B4 113.8(4) . . ?
B10 B8 B5 114.4(4) . . ?
B10 B8 B7 58.9(3) . . ?
B10 B8 H8 116.6 . . ?
B10 B8 B9 58.3(3) . . ?
B2 B9 B5 60.9(3) . . ?
B2 B9 B6 60.6(3) . . ?
B2 B9 B8 102.0(4) . . ?
B2 B9 H9 119.1 . . ?
B5 B9 B8 58.6(3) . . ?
B5 B9 H9 121.0 . . ?
B6 B9 B5 101.5(4) . . ?
B6 B9 B8 88.8(4) . . ?
B6 B9 H9 131.2 . . ?
B8 B9 H9 132.3 . . ?
B10 B9 B2 114.1(4) . . ?
B10 B9 B5 111.3(4) . . ?
B10 B9 B6 57.9(3) . . ?
B10 B9 B8 56.6(3) . . ?
B10 B9 H9 117.9 . . ?
Cd1 B10 H10 68.8(2) 3_666 . ?
B6 B10 Cd1 68.1(3) . 3_666 ?
B6 B10 B7 65.1(3) . . ?
B6 B10 B9 64.0(3) . . ?
B6 B10 H10 131.3(4) . . ?
B7 B10 Cd1 84.5(3) . 3_666 ?
B7 B10 H10 130.7(5) . . ?
B8 B10 Cd1 148.5(4) . 3_666 ?
B8 B10 B6 97.4(4) . . ?
B8 B10 B7 64.1(3) . . ?
B8 B10 B9 65.1(3) . . ?
B8 B10 H10 131.3(5) . . ?
B9 B10 Cd1 124.6(3) . 3_666 ?
B9 B10 B7 98.9(4) . . ?
B9 B10 H10 130.4(4) . . ?

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
Cd1 N2 C1 N1 -0.5(6) . . . . ?
Cd1 N2 C1 N3 178.9(3) . . . . ?
Cd1 N2 C2 C3 -179.6(3) . . . . ?
Cd1 N2 C2 C7 1.9(8) . . . . ?
Cd1 N4 C10 N5 -162.2(3) . . . . ?
Cd1 N4 C10 C9 20.5(6) . . . . ?
Cd1 N4 C11 C12 -20.8(7) . . . . ?
Cd1 N4 C11 C16 162.8(3) . . . . ?
Cd1 B6 B7 B3 131.7(3) 3_666 . . . ?
Cd1 B6 B7 B4 177.5(3) 3_666 . . . ?
Cd1 B6 B7 B8 -123.0(3) 3_666 . . . ?
Cd1 B6 B7 B10 -72.2(3) 3_666 . . . ?
Cd1 B6 B9 B2 -172.3(4) 3_666 . . . ?
Cd1 B6 B9 B5 140.8(3) 3_666 . . . ?
Cd1 B6 B9 B8 83.2(4) 3_666 . . . ?
Cd1 B6 B9 B10 32.7(3) 3_666 . . . ?
Cd1 B6 B10 B7 94.1(3) 3_666 . . . ?
Cd1 B6 B10 B8 151.0(3) 3_666 . . . ?
Cd1 B6 B10 B9 -151.3(3) 3_666 . . . ?
N1 C9 C10 N4 48.9(6) . . . . ?
N1 C9 C10 N5 -127.9(5) . . . . ?
N1 B2 B5 B1 -103.8(6) . . . . ?
N1 B2 B5 B4 -152.9(6) . . . . ?
N1 B2 B5 B8 147.4(5) . . . . ?
N1 B2 B5 B9 102.7(6) . . . . ?
N1 B2 B6 B3 121.4(5) . . . . ?
N1 B2 B6 B7 166.5(4) . . . . ?
N1 B2 B6 B9 -110.5(5) . . . . ?
N1 B2 B6 B10 -133.5(4) . . . . ?
N1 B2 B9 B5 -129.7(5) . . . . ?
N1 B2 B9 B6 105.2(5) . . . . ?
N1 B2 B9 B8 -173.0(4) . . . . ?
N1 B2 B9 B10 128.4(5) . . . . ?
N2 C2 C3 N3 1.6(5) . . . . ?
N2 C2 C3 C4 -177.7(5) . . . . ?
N2 C2 C7 C6 178.8(5) . . . . ?
N3 C3 C4 C5 179.3(5) . . . . ?
N4 C11 C12 C13 -175.3(5) . . . . ?
N4 C11 C16 N5 0.3(5) . . . . ?
N4 C11 C16 C15 177.3(4) . . . . ?
C1 N1 C9 C10 -110.8(5) . . . . ?
C1 N1 B2 B1 -167.9(5) . . . . ?
C1 N1 B2 B3 121.4(5) . . . . ?
C1 N1 B2 B5 -93.0(7) . . . . ?
C1 N1 B2 B6 52.7(6) . . . . ?
C1 N1 B2 B9 -16.5(7) . . . . ?
C1 N2 C2 C3 -1.2(5) . . . . ?
C1 N2 C2 C7 -179.7(5) . . . . ?
C1 N3 C3 C2 -1.4(5) . . . . ?
C1 N3 C3 C4 177.9(5) . . . . ?
C2 N2 C1 N1 -179.1(4) . . . . ?
C2 N2 C1 N3 0.3(5) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C3 N3 C1 N1 -179.9(4) . . . . ?
C3 N3 C1 N2 0.7(5) . . . . ?
C3 C2 C7 C6 0.5(8) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C7 C2 C3 N3 -179.7(5) . . . . ?
C7 C2 C3 C4 1.0(8) . . . . ?
C8 N3 C1 N1 5.1(7) . . . . ?
C8 N3 C1 N2 -174.3(4) . . . . ?
C8 N3 C3 C2 173.8(4) . . . . ?
C8 N3 C3 C4 -7.0(8) . . . . ?
C9 N1 C1 N2 64.3(6) . . . . ?
C9 N1 C1 N3 -115.0(5) . . . . ?
C9 N1 B2 B1 25.6(7) . . . . ?
C9 N1 B2 B3 -45.1(7) . . . . ?
C9 N1 B2 B5 100.6(7) . . . . ?
C9 N1 B2 B6 -113.8(5) . . . . ?
C9 N1 B2 B9 177.0(4) . . . . ?
C10 N4 C11 C12 174.3(5) . . . . ?
C10 N4 C11 C16 -2.1(5) . . . . ?
C10 N5 C16 C11 1.6(5) . . . . ?
C10 N5 C16 C15 -175.0(5) . . . . ?
C11 N4 C10 N5 3.2(5) . . . . ?
C11 N4 C10 C9 -174.1(4) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C12 C11 C16 N5 -176.6(4) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C14 C15 C16 N5 174.8(5) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C16 N5 C10 N4 -3.0(5) . . . . ?
C16 N5 C10 C9 174.2(4) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
C17 N5 C10 N4 175.6(4) . . . . ?
C17 N5 C10 C9 -7.2(8) . . . . ?
C17 N5 C16 C11 -177.0(4) . . . . ?
C17 N5 C16 C15 6.4(9) . . . . ?
B1 B2 B5 B4 -49.1(4) . . . . ?
B1 B2 B5 B8 -108.8(4) . . . . ?
B1 B2 B5 B9 -153.5(4) . . . . ?
B1 B2 B6 B3 -22.5(4) . . . . ?
B1 B2 B6 B7 22.5(5) . . . . ?
B1 B2 B6 B9 105.5(4) . . . . ?
B1 B2 B6 B10 82.6(5) . . . . ?
B1 B2 B9 B5 24.1(4) . . . . ?
B1 B2 B9 B6 -100.9(5) . . . . ?
B1 B2 B9 B8 -19.2(5) . . . . ?
B1 B2 B9 B10 -77.8(5) . . . . ?
B1 B3 B4 B5 49.7(3) . . . . ?
B1 B3 B4 B7 153.2(4) . . . . ?
B1 B3 B4 B8 108.2(4) . . . . ?
B1 B3 B6 Cd1 -164.1(3) . . . 3_666 ?
B1 B3 B6 B2 22.2(4) . . . . ?
B1 B3 B6 B7 -104.4(4) . . . . ?
B1 B3 B6 B9 -21.9(5) . . . . ?
B1 B3 B6 B10 -82.7(5) . . . . ?
B1 B3 B7 B4 -24.1(4) . . . . ?
B1 B3 B7 B6 102.1(4) . . . . ?
B1 B3 B7 B8 21.3(5) . . . . ?
B1 B3 B7 B10 80.5(5) . . . . ?
B1 B4 B5 B2 48.7(3) . . . . ?
B1 B4 B5 B8 152.5(4) . . . . ?
B1 B4 B5 B9 107.0(4) . . . . ?
B1 B4 B7 B3 24.5(4) . . . . ?
B1 B4 B7 B6 -20.3(5) . . . . ?
B1 B4 B7 B8 -102.4(5) . . . . ?
B1 B4 B7 B10 -79.3(5) . . . . ?
B1 B4 B8 B5 -24.8(4) . . . . ?
B1 B4 B8 B7 104.8(5) . . . . ?
B1 B4 B8 B9 20.3(5) . . . . ?
B1 B4 B8 B10 81.0(5) . . . . ?
B1 B5 B8 B4 24.9(4) . . . . ?
B1 B5 B8 B7 -18.2(5) . . . . ?
B1 B5 B8 B9 -102.5(4) . . . . ?
B1 B5 B8 B10 -79.9(5) . . . . ?
B1 B5 B9 B2 -23.6(4) . . . . ?
B1 B5 B9 B6 23.1(5) . . . . ?
B1 B5 B9 B8 104.6(5) . . . . ?
B1 B5 B9 B10 83.0(5) . . . . ?
B2 N1 C1 N2 -102.8(6) . . . . ?
B2 N1 C1 N3 77.9(6) . . . . ?
B2 N1 C9 C10 56.3(6) . . . . ?
B2 B1 B3 B4 -114.5(4) . . . . ?
B2 B1 B3 B6 -23.2(4) . . . . ?
B2 B1 B3 B7 -89.9(4) . . . . ?
B2 B1 B4 B3 59.2(4) . . . . ?
B2 B1 B4 B5 -56.4(4) . . . . ?
B2 B1 B4 B7 34.1(5) . . . . ?
B2 B1 B4 B8 -31.3(5) . . . . ?
B2 B1 B5 B4 116.1(4) . . . . ?
B2 B1 B5 B8 90.4(4) . . . . ?
B2 B1 B5 B9 24.2(4) . . . . ?
B2 B3 B4 B1 -48.5(3) . . . . ?
B2 B3 B4 B5 1.1(4) . . . . ?
B2 B3 B4 B7 104.7(4) . . . . ?
B2 B3 B4 B8 59.6(4) . . . . ?
B2 B3 B6 Cd1 173.6(4) . . . 3_666 ?
B2 B3 B6 B7 -126.7(4) . . . . ?
B2 B3 B6 B9 -44.1(3) . . . . ?
B2 B3 B6 B10 -104.9(5) . . . . ?
B2 B3 B7 B4 -81.5(4) . . . . ?
B2 B3 B7 B6 44.7(3) . . . . ?
B2 B3 B7 B8 -36.1(4) . . . . ?
B2 B3 B7 B10 23.1(5) . . . . ?
B2 B5 B8 B4 83.7(4) . . . . ?
B2 B5 B8 B7 40.6(4) . . . . ?
B2 B5 B8 B9 -43.6(3) . . . . ?
B2 B5 B8 B10 -21.0(5) . . . . ?
B2 B5 B9 B6 46.7(3) . . . . ?
B2 B5 B9 B8 128.2(4) . . . . ?
B2 B5 B9 B10 106.5(4) . . . . ?
B2 B6 B7 B3 -47.2(4) . . . . ?
B2 B6 B7 B4 -1.4(4) . . . . ?
B2 B6 B7 B8 58.1(4) . . . . ?
B2 B6 B7 B10 109.0(4) . . . . ?
B2 B6 B9 B5 -46.9(3) . . . . ?
B2 B6 B9 B8 -104.5(4) . . . . ?
B2 B6 B9 B10 -155.0(4) . . . . ?
B2 B6 B10 Cd1 174.5(4) . . . 3_666 ?
B2 B6 B10 B7 -91.3(4) . . . . ?
B2 B6 B10 B8 -34.4(5) . . . . ?
B2 B6 B10 B9 23.2(4) . . . . ?
B2 B9 B10 Cd1 -56.6(5) . . . 3_666 ?
B2 B9 B10 B6 -23.8(4) . . . . ?
B2 B9 B10 B7 32.8(5) . . . . ?
B2 B9 B10 B8 88.7(4) . . . . ?
B3 B1 B2 N1 -118.7(5) . . . . ?
B3 B1 B2 B5 113.0(4) . . . . ?
B3 B1 B2 B6 22.9(4) . . . . ?
B3 B1 B2 B9 88.1(4) . . . . ?
B3 B1 B4 B5 -115.6(4) . . . . ?
B3 B1 B4 B7 -25.0(4) . . . . ?
B3 B1 B4 B8 -90.4(4) . . . . ?
B3 B1 B5 B2 -60.1(4) . . . . ?
B3 B1 B5 B4 56.0(4) . . . . ?
B3 B1 B5 B8 30.3(5) . . . . ?
B3 B1 B5 B9 -35.9(5) . . . . ?
B3 B2 B5 B1 50.2(3) . . . . ?
B3 B2 B5 B4 1.1(4) . . . . ?
B3 B2 B5 B8 -58.5(4) . . . . ?
B3 B2 B5 B9 -103.3(4) . . . . ?
B3 B2 B6 B7 45.0(3) . . . . ?
B3 B2 B6 B9 128.0(4) . . . . ?
B3 B2 B6 B10 105.1(5) . . . . ?
B3 B2 B9 B5 82.3(4) . . . . ?
B3 B2 B9 B6 -42.8(3) . . . . ?
B3 B2 B9 B8 39.0(4) . . . . ?
B3 B2 B9 B10 -19.6(5) . . . . ?
B3 B4 B5 B1 -49.9(3) . . . . ?
B3 B4 B5 B2 -1.2(4) . . . . ?
B3 B4 B5 B8 102.6(4) . . . . ?
B3 B4 B5 B9 57.1(4) . . . . ?
B3 B4 B7 B6 -44.8(3) . . . . ?
B3 B4 B7 B8 -126.9(4) . . . . ?
B3 B4 B7 B10 -103.8(5) . . . . ?
B3 B4 B8 B5 -84.7(4) . . . . ?
B3 B4 B8 B7 44.9(4) . . . . ?
B3 B4 B8 B9 -39.6(5) . . . . ?
B3 B4 B8 B10 21.1(5) . . . . ?
B3 B6 B7 B4 45.8(4) . . . . ?
B3 B6 B7 B8 105.3(4) . . . . ?
B3 B6 B7 B10 156.1(4) . . . . ?
B3 B6 B9 B2 46.3(3) . . . . ?
B3 B6 B9 B5 -0.6(5) . . . . ?
B3 B6 B9 B8 -58.2(4) . . . . ?
B3 B6 B9 B10 -108.7(4) . . . . ?
B3 B6 B10 Cd1 -116.3(4) . . . 3_666 ?
B3 B6 B10 B7 -22.2(4) . . . . ?
B3 B6 B10 B8 34.7(5) . . . . ?
B3 B6 B10 B9 92.3(4) . . . . ?
B3 B7 B8 B4 -45.6(3) . . . . ?
B3 B7 B8 B5 -1.8(4) . . . . ?
B3 B7 B8 B9 58.1(4) . . . . ?
B3 B7 B8 B10 108.9(4) . . . . ?
B3 B7 B10 Cd1 90.4(4) . . . 3_666 ?
B3 B7 B10 B6 22.1(4) . . . . ?
B3 B7 B10 B8 -90.5(4) . . . . ?
B3 B7 B10 B9 -33.8(5) . . . . ?
B4 B1 B2 N1 -175.7(4) . . . . ?
B4 B1 B2 B3 -56.9(4) . . . . ?
B4 B1 B2 B5 56.0(4) . . . . ?
B4 B1 B2 B6 -34.1(5) . . . . ?
B4 B1 B2 B9 31.2(5) . . . . ?
B4 B1 B3 B2 114.5(4) . . . . ?
B4 B1 B3 B6 91.3(4) . . . . ?
B4 B1 B3 B7 24.7(4) . . . . ?
B4 B1 B5 B2 -116.1(4) . . . . ?
B4 B1 B5 B8 -25.7(4) . . . . ?
B4 B1 B5 B9 -91.9(4) . . . . ?
B4 B3 B6 Cd1 -104.9(4) . . . 3_666 ?
B4 B3 B6 B2 81.5(4) . . . . ?
B4 B3 B6 B7 -45.2(3) . . . . ?
B4 B3 B6 B9 37.4(5) . . . . ?
B4 B3 B6 B10 -23.4(5) . . . . ?
B4 B3 B7 B6 126.2(4) . . . . ?
B4 B3 B7 B8 45.4(3) . . . . ?
B4 B3 B7 B10 104.6(4) . . . . ?
B4 B5 B8 B7 -43.1(3) . . . . ?
B4 B5 B8 B9 -127.3(4) . . . . ?
B4 B5 B8 B10 -104.7(5) . . . . ?
B4 B5 B9 B2 -83.1(4) . . . . ?
B4 B5 B9 B6 -36.4(5) . . . . ?
B4 B5 B9 B8 45.1(4) . . . . ?
B4 B5 B9 B10 23.4(5) . . . . ?
B4 B7 B8 B5 43.8(3) . . . . ?
B4 B7 B8 B9 103.7(4) . . . . ?
B4 B7 B8 B10 154.5(4) . . . . ?
B4 B7 B10 Cd1 156.9(4) . . . 3_666 ?
B4 B7 B10 B6 88.5(4) . . . . ?
B4 B7 B10 B8 -24.0(4) . . . . ?
B4 B7 B10 B9 32.7(5) . . . . ?
B4 B8 B9 B2 -0.8(5) . . . . ?
B4 B8 B9 B5 -45.4(4) . . . . ?
B4 B8 B9 B6 58.8(4) . . . . ?
B4 B8 B9 B10 110.3(4) . . . . ?
B4 B8 B10 Cd1 25.6(9) . . . 3_666 ?
B4 B8 B10 B6 -33.7(5) . . . . ?
B4 B8 B10 B7 24.0(4) . . . . ?
B4 B8 B10 B9 -90.5(4) . . . . ?
B5 B1 B2 N1 128.3(5) . . . . ?
B5 B1 B2 B3 -113.0(4) . . . . ?
B5 B1 B2 B6 -90.1(4) . . . . ?
B5 B1 B2 B9 -24.8(4) . . . . ?
B5 B1 B3 B2 58.4(4) . . . . ?
B5 B1 B3 B4 -56.1(4) . . . . ?
B5 B1 B3 B6 35.2(5) . . . . ?
B5 B1 B3 B7 -31.5(5) . . . . ?
B5 B1 B4 B3 115.6(4) . . . . ?
B5 B1 B4 B7 90.6(4) . . . . ?
B5 B1 B4 B8 25.2(4) . . . . ?
B5 B2 B6 B3 -81.8(4) . . . . ?
B5 B2 B6 B7 -36.7(4) . . . . ?
B5 B2 B6 B9 46.2(3) . . . . ?
B5 B2 B6 B10 23.3(5) . . . . ?
B5 B2 B9 B6 -125.1(4) . . . . ?
B5 B2 B9 B8 -43.3(3) . . . . ?
B5 B2 B9 B10 -101.9(4) . . . . ?
B5 B4 B7 B3 84.4(4) . . . . ?
B5 B4 B7 B6 39.6(4) . . . . ?
B5 B4 B7 B8 -42.5(4) . . . . ?
B5 B4 B7 B10 -19.4(5) . . . . ?
B5 B4 B8 B7 129.6(4) . . . . ?
B5 B4 B8 B9 45.1(4) . . . . ?
B5 B4 B8 B10 105.8(5) . . . . ?
B5 B8 B9 B2 44.6(4) . . . . ?
B5 B8 B9 B6 104.2(4) . . . . ?
B5 B8 B9 B10 155.7(4) . . . . ?
B5 B8 B10 Cd1 93.1(7) . . . 3_666 ?
B5 B8 B10 B6 33.7(5) . . . . ?
B5 B8 B10 B7 91.4(4) . . . . ?
B5 B8 B10 B9 -23.1(4) . . . . ?
B5 B9 B10 Cd1 -123.2(4) . . . 3_666 ?
B5 B9 B10 B6 -90.4(4) . . . . ?
B5 B9 B10 B7 -33.8(5) . . . . ?
B5 B9 B10 B8 22.1(4) . . . . ?
B6 B2 B5 B1 107.2(4) . . . . ?
B6 B2 B5 B4 58.1(4) . . . . ?
B6 B2 B5 B8 -1.6(4) . . . . ?
B6 B2 B5 B9 -46.3(4) . . . . ?
B6 B2 B9 B5 125.1(4) . . . . ?
B6 B2 B9 B8 81.7(4) . . . . ?
B6 B2 B9 B10 23.1(4) . . . . ?
B6 B3 B4 B1 -106.7(4) . . . . ?
B6 B3 B4 B5 -57.0(4) . . . . ?
B6 B3 B4 B7 46.6(4) . . . . ?
B6 B3 B4 B8 1.5(5) . . . . ?
B6 B3 B7 B4 -126.2(4) . . . . ?
B6 B3 B7 B8 -80.8(4) . . . . ?
B6 B3 B7 B10 -21.6(4) . . . . ?
B6 B7 B8 B4 -103.4(4) . . . . ?
B6 B7 B8 B5 -59.6(4) . . . . ?
B6 B7 B8 B9 0.3(4) . . . . ?
B6 B7 B8 B10 51.0(3) . . . . ?
B6 B7 B10 Cd1 68.4(3) . . . 3_666 ?
B6 B7 B10 B8 -112.5(4) . . . . ?
B6 B7 B10 B9 -55.9(4) . . . . ?
B6 B9 B10 Cd1 -32.7(4) . . . 3_666 ?
B6 B9 B10 B7 56.6(4) . . . . ?
B6 B9 B10 B8 112.6(4) . . . . ?
B7 B3 B4 B1 -153.2(4) . . . . ?
B7 B3 B4 B5 -103.5(4) . . . . ?
B7 B3 B4 B8 -45.0(4) . . . . ?
B7 B3 B6 Cd1 -59.7(4) . . . 3_666 ?
B7 B3 B6 B2 126.7(4) . . . . ?
B7 B3 B6 B9 82.6(4) . . . . ?
B7 B3 B6 B10 21.8(4) . . . . ?
B7 B4 B5 B1 -109.3(4) . . . . ?
B7 B4 B5 B2 -60.6(4) . . . . ?
B7 B4 B5 B8 43.2(4) . . . . ?
B7 B4 B5 B9 -2.3(5) . . . . ?
B7 B4 B8 B5 -129.6(4) . . . . ?
B7 B4 B8 B9 -84.4(4) . . . . ?
B7 B4 B8 B10 -23.8(4) . . . . ?
B7 B6 B9 B2 104.8(4) . . . . ?
B7 B6 B9 B5 57.9(4) . . . . ?
B7 B6 B9 B8 0.3(4) . . . . ?
B7 B6 B9 B10 -50.2(3) . . . . ?
B7 B6 B10 Cd1 -94.1(3) . . . 3_666 ?
B7 B6 B10 B8 56.9(4) . . . . ?
B7 B6 B10 B9 114.5(4) . . . . ?
B7 B8 B9 B2 -59.9(4) . . . . ?
B7 B8 B9 B5 -104.5(4) . . . . ?
B7 B8 B9 B6 -0.3(4) . . . . ?
B7 B8 B9 B10 51.2(3) . . . . ?
B7 B8 B10 Cd1 1.7(6) . . . 3_666 ?
B7 B8 B10 B6 -57.7(4) . . . . ?
B7 B8 B10 B9 -114.5(4) . . . . ?
B8 B4 B5 B1 -152.5(4) . . . . ?
B8 B4 B5 B2 -103.8(4) . . . . ?
B8 B4 B5 B9 -45.5(4) . . . . ?
B8 B4 B7 B3 126.9(4) . . . . ?
B8 B4 B7 B6 82.1(4) . . . . ?
B8 B4 B7 B10 23.1(4) . . . . ?
B8 B5 B9 B2 -128.2(4) . . . . ?
B8 B5 B9 B6 -81.5(4) . . . . ?
B8 B5 B9 B10 -21.6(4) . . . . ?
B8 B7 B10 Cd1 -179.1(3) . . . 3_666 ?
B8 B7 B10 B6 112.5(4) . . . . ?
B8 B7 B10 B9 56.7(4) . . . . ?
B8 B9 B10 Cd1 -145.3(4) . . . 3_666 ?
B8 B9 B10 B6 -112.6(4) . . . . ?
B8 B9 B10 B7 -55.9(4) . . . . ?
B9 B2 B5 B1 153.5(4) . . . . ?
B9 B2 B5 B4 104.4(4) . . . . ?
B9 B2 B5 B8 44.7(3) . . . . ?
B9 B2 B6 B3 -128.0(4) . . . . ?
B9 B2 B6 B7 -83.0(4) . . . . ?
B9 B2 B6 B10 -22.9(4) . . . . ?
B9 B5 B8 B4 127.3(4) . . . . ?
B9 B5 B8 B7 84.2(4) . . . . ?
B9 B5 B8 B10 22.6(4) . . . . ?
B9 B6 B7 B3 -105.6(4) . . . . ?
B9 B6 B7 B4 -59.8(4) . . . . ?
B9 B6 B7 B8 -0.3(4) . . . . ?
B9 B6 B7 B10 50.5(3) . . . . ?
B9 B6 B10 Cd1 151.3(3) . . . 3_666 ?
B9 B6 B10 B7 -114.5(4) . . . . ?
B9 B6 B10 B8 -57.6(3) . . . . ?
B9 B8 B10 Cd1 116.2(7) . . . 3_666 ?
B9 B8 B10 B6 56.8(4) . . . . ?
B9 B8 B10 B7 114.5(4) . . . . ?
B10 B6 B7 B3 -156.1(4) . . . . ?
B10 B6 B7 B4 -110.3(4) . . . . ?
B10 B6 B7 B8 -50.8(3) . . . . ?
B10 B6 B9 B2 155.0(4) . . . . ?
B10 B6 B9 B5 108.1(4) . . . . ?
B10 B6 B9 B8 50.5(3) . . . . ?
B10 B7 B8 B4 -154.5(4) . . . . ?
B10 B7 B8 B5 -110.6(4) . . . . ?
B10 B7 B8 B9 -50.7(3) . . . . ?
B10 B8 B9 B2 -111.1(4) . . . . ?
B10 B8 B9 B5 -155.7(4) . . . . ?
B10 B8 B9 B6 -51.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_24kub222_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2500849'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 B10 Cd N6 O'
_chemical_formula_sum            'C22 H38 B10 Cd N6 O'
_chemical_formula_weight         623.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.5923(7)
_cell_length_b                   20.2261(9)
_cell_length_c                   25.0151(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5865.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.775
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.7898.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30523
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4847
_reflns_number_total             6873
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+4.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: H3A(0.607861) H2(0.59922) H1(0.45934)
 Fixed Y: H3A(0.75796) H2(0.76058) H1(0.66945)
 Fixed Z: H3A(0.3354) H2(0.468801) H1(0.400709)
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C7(H7), C5(H5), C20(H20), C15(H15), C6(H6), C18(H18),
 C16(H16), C17(H17)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C)
3.e Boron cage BH refined with riding coordinates:
 B7(H7A), B8(H8A), B9(H9), B10(H10), B4(H4A), B6(H6A), B5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.65138(2) 0.67434(2) 0.40426(2) 0.01376(7) Uani 1 1 d . . . . .
O1 O 0.83082(19) 0.71582(11) 0.40243(9) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.7538(2) 0.51168(12) 0.29130(10) 0.0137(6) Uani 1 1 d . . . . .
N5 N 0.6669(2) 0.60314(12) 0.47108(10) 0.0145(6) Uani 1 1 d . . . . .
N3 N 0.8154(2) 0.51868(12) 0.38122(11) 0.0148(6) Uani 1 1 d . . . . .
H3 H 0.840036 0.477633 0.378872 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6852(2) 0.59589(12) 0.34109(11) 0.0152(6) Uani 1 1 d . . . . .
N4 N 0.7294(2) 0.50987(12) 0.50831(11) 0.0154(6) Uani 1 1 d . . . . .
N6 N 0.9927(2) 0.75782(13) 0.36497(12) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.7471(3) 0.55599(14) 0.46988(13) 0.0135(7) Uani 1 1 d . . . . .
C1 C 0.7546(3) 0.54318(15) 0.33962(13) 0.0134(7) Uani 1 1 d . . . . .
C11 C 0.8430(3) 0.55536(15) 0.42974(13) 0.0152(7) Uani 1 1 d . . . . .
H11A H 0.862090 0.601509 0.419967 0.018 Uiso 1 1 calc R U . . .
H11B H 0.912311 0.535554 0.446423 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6746(3) 0.54555(14) 0.25896(14) 0.0159(7) Uani 1 1 d . . . . .
C14 C 0.5924(3) 0.58687(15) 0.51263(13) 0.0147(7) Uani 1 1 d . . . . .
C8 C 0.8264(3) 0.45455(14) 0.27607(13) 0.0143(7) Uani 1 1 d . . . . .
H8 H 0.886401 0.449108 0.304439 0.017 Uiso 1 1 calc R U . . .
C13 C 0.6319(3) 0.52825(15) 0.53680(13) 0.0159(7) Uani 1 1 d . . . . .
C4 C 0.6350(3) 0.53393(16) 0.20738(14) 0.0200(7) Uani 1 1 d . . . . .
H4 H 0.665001 0.498948 0.186193 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6324(3) 0.59753(15) 0.29044(14) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.5448(3) 0.63815(15) 0.27119(14) 0.0205(8) Uani 1 1 d . . . . .
H7 H 0.513926 0.672778 0.292480 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5495(3) 0.57587(16) 0.18824(14) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.521317 0.570063 0.152896 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8805(3) 0.74848(15) 0.36738(14) 0.0202(8) Uani 1 1 d . . . . .
H20 H 0.834278 0.768162 0.340349 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4929(3) 0.61845(16) 0.53143(14) 0.0193(7) Uani 1 1 d . . . . .
H15 H 0.465355 0.657954 0.515336 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5043(3) 0.62645(16) 0.22002(14) 0.0236(8) Uani 1 1 d . . . . .
H6 H 0.444252 0.653444 0.206161 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5761(3) 0.50027(16) 0.58028(13) 0.0195(7) Uani 1 1 d . . . . .
H18 H 0.603956 0.461008 0.596658 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7531(3) 0.39153(15) 0.27565(14) 0.0226(8) Uani 1 1 d . . . . .
H9A H 0.712129 0.387414 0.309762 0.034 Uiso 1 1 calc R U . . .
H9B H 0.803208 0.353024 0.270543 0.034 Uiso 1 1 calc R U . . .
H9C H 0.697035 0.393822 0.246383 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4363(3) 0.59002(17) 0.57426(14) 0.0215(8) Uani 1 1 d . . . . .
H16 H 0.367809 0.609924 0.587501 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7992(3) 0.45114(15) 0.52022(14) 0.0213(8) Uani 1 1 d . . . . .
H19A H 0.857107 0.445079 0.492104 0.032 Uiso 1 1 calc R U . . .
H19B H 0.749169 0.412129 0.521785 0.032 Uiso 1 1 calc R U . . .
H19C H 0.837916 0.457008 0.554719 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4785(3) 0.53184(16) 0.59873(14) 0.0216(8) Uani 1 1 d . . . . .
H17 H 0.438647 0.514050 0.628624 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8890(3) 0.46632(16) 0.22341(14) 0.0225(8) Uani 1 1 d . . . . .
H10A H 0.836106 0.458089 0.193590 0.034 Uiso 1 1 calc R U . . .
H10B H 0.955099 0.436266 0.220805 0.034 Uiso 1 1 calc R U . . .
H10C H 0.916178 0.512165 0.221946 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0444(3) 0.79556(17) 0.32129(15) 0.0279(9) Uani 1 1 d . . . . .
H22A H 0.983680 0.810399 0.296804 0.042 Uiso 1 1 calc R U . . .
H22B H 1.099178 0.767521 0.301904 0.042 Uiso 1 1 calc R U . . .
H22C H 1.084906 0.834072 0.335867 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0711(3) 0.72944(17) 0.40430(15) 0.0253(8) Uani 1 1 d . . . . .
H21A H 1.026328 0.708480 0.432888 0.038 Uiso 1 1 calc R U . . .
H21B H 1.119484 0.764459 0.419455 0.038 Uiso 1 1 calc R U . . .
H21C H 1.120131 0.696276 0.386999 0.038 Uiso 1 1 calc R U . . .
B3 B 0.5436(3) 0.77812(17) 0.36356(15) 0.0144(8) Uani 1 1 d . . . . .
H3A H 0.607861 0.757960 0.335400 0.017 Uiso 1 1 d . U . . .
B7 B 0.4650(3) 0.85278(17) 0.34697(16) 0.0160(8) Uani 1 1 d . . . . .
H7A H 0.466865 0.873212 0.305367 0.019 Uiso 1 1 calc R U . . .
B2 B 0.5391(3) 0.77951(17) 0.43855(15) 0.0154(8) Uani 1 1 d . . . . .
H2 H 0.599220 0.760580 0.468801 0.019 Uiso 1 1 d . U . . .
B8 B 0.3503(3) 0.85236(18) 0.39732(16) 0.0174(8) Uani 1 1 d . . . . .
H8A H 0.259911 0.871879 0.395936 0.021 Uiso 1 1 calc R U . . .
B9 B 0.4581(3) 0.85443(17) 0.45075(16) 0.0178(8) Uani 1 1 d . . . . .
H9 H 0.454472 0.876182 0.491889 0.021 Uiso 1 1 calc R U . . .
B10 B 0.4618(3) 0.90693(18) 0.39816(16) 0.0174(8) Uani 1 1 d . . . . .
H10 H 0.461710 0.962293 0.397450 0.021 Uiso 1 1 calc R U . . .
B4 B 0.3871(3) 0.77731(18) 0.36102(17) 0.0189(8) Uani 1 1 d . . . . .
H4A H 0.327224 0.756274 0.330270 0.023 Uiso 1 1 calc R U . . .
B6 B 0.5746(3) 0.85293(17) 0.40053(15) 0.0150(7) Uani 1 1 d . . . . .
H6A H 0.664788 0.872729 0.401577 0.018 Uiso 1 1 calc R U . . .
B5 B 0.3814(3) 0.77855(18) 0.43577(17) 0.0190(8) Uani 1 1 d . . . . .
H5A H 0.316644 0.758464 0.464777 0.023 Uiso 1 1 calc R U . . .
B1 B 0.4607(3) 0.72391(16) 0.40029(16) 0.0161(8) Uani 1 1 d . . . . .
H1 H 0.459340 0.669450 0.400709 0.019 Uiso 1 1 d . 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
Cd1 O1 2.243(2) . ?
Cd1 N5 2.214(3) . ?
Cd1 N2 2.273(3) . ?
Cd1 B3 2.646(4) . ?
Cd1 B2 2.637(4) . ?
Cd1 B1 2.429(4) . ?
Cd1 H1 2.2302(3) . ?
O1 C20 1.240(4) . ?
N1 C1 1.367(4) . ?
N1 C3 1.403(4) . ?
N1 C8 1.479(4) . ?
N5 C12 1.331(4) . ?
N5 C14 1.391(4) . ?
N3 H3 0.8800 . ?
N3 C1 1.351(4) . ?
N3 C11 1.458(4) . ?
N2 C1 1.336(4) . ?
N2 C2 1.407(4) . ?
N4 C12 1.355(4) . ?
N4 C13 1.386(4) . ?
N4 C19 1.468(4) . ?
N6 C20 1.316(4) . ?
N6 C22 1.461(4) . ?
N6 C21 1.457(4) . ?
C12 C11 1.499(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 C4 1.389(5) . ?
C3 C2 1.402(4) . ?
C14 C13 1.407(4) . ?
C14 C15 1.400(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.532(4) . ?
C8 C10 1.523(4) . ?
C13 C18 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C2 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.379(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.414(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B3 H3A 1.103(4) . ?
B3 B7 1.812(5) . ?
B3 B2 1.877(5) . ?
B3 B4 1.816(5) . ?
B3 B6 1.809(5) . ?
B3 B1 1.723(5) . ?
B7 H7A 1.1200 . ?
B7 B8 1.831(6) . ?
B7 B10 1.685(5) . ?
B7 B4 1.808(5) . ?
B7 B6 1.847(5) . ?
B2 H2 1.098(4) . ?
B2 B9 1.809(5) . ?
B2 B6 1.811(5) . ?
B2 B5 1.830(5) . ?
B2 B1 1.734(5) . ?
B8 H8A 1.1200 . ?
B8 B9 1.830(6) . ?
B8 B10 1.700(5) . ?
B8 B4 1.820(5) . ?
B8 B5 1.812(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.691(5) . ?
B9 B6 1.845(5) . ?
B9 B5 1.813(5) . ?
B10 H10 1.1200 . ?
B10 B6 1.705(5) . ?
B4 H4A 1.1200 . ?
B4 B5 1.871(6) . ?
B4 B1 1.691(5) . ?
B6 H6A 1.1200 . ?
B5 H5A 1.1200 . ?
B5 B1 1.690(5) . ?
B1 H1 1.102(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N2 95.00(9) . . ?
O1 Cd1 B3 97.66(10) . . ?
O1 Cd1 B2 99.37(10) . . ?
O1 Cd1 B1 133.52(10) . . ?
O1 Cd1 H1 160.28(6) . . ?
N5 Cd1 O1 100.55(9) . . ?
N5 Cd1 N2 93.25(9) . . ?
N5 Cd1 B3 147.67(11) . . ?
N5 Cd1 B2 108.62(11) . . ?
N5 Cd1 B1 111.93(11) . . ?
N5 Cd1 H1 94.73(7) . . ?
N2 Cd1 B3 111.56(10) . . ?
N2 Cd1 B2 150.93(11) . . ?
N2 Cd1 B1 114.61(11) . . ?
N2 Cd1 H1 96.50(7) . . ?
B3 Cd1 H1 63.17(8) . . ?
B2 Cd1 B3 41.62(12) . . ?
B2 Cd1 H1 63.64(8) . . ?
B1 Cd1 B3 39.41(12) . . ?
B1 Cd1 B2 39.76(12) . . ?
B1 Cd1 H1 26.92(8) . . ?
C20 O1 Cd1 130.1(2) . . ?
C1 N1 C3 106.7(3) . . ?
C1 N1 C8 126.0(3) . . ?
C3 N1 C8 127.3(3) . . ?
C12 N5 Cd1 120.4(2) . . ?
C12 N5 C14 106.3(3) . . ?
C14 N5 Cd1 131.9(2) . . ?
C1 N3 H3 117.7 . . ?
C1 N3 C11 124.7(3) . . ?
C11 N3 H3 117.7 . . ?
C1 N2 Cd1 132.8(2) . . ?
C1 N2 C2 104.8(3) . . ?
C2 N2 Cd1 122.3(2) . . ?
C12 N4 C13 107.7(3) . . ?
C12 N4 C19 128.1(3) . . ?
C13 N4 C19 124.2(3) . . ?
C20 N6 C22 120.9(3) . . ?
C20 N6 C21 121.9(3) . . ?
C21 N6 C22 117.1(3) . . ?
N5 C12 N4 111.8(3) . . ?
N5 C12 C11 122.6(3) . . ?
N4 C12 C11 125.6(3) . . ?
N3 C1 N1 120.9(3) . . ?
N2 C1 N1 113.1(3) . . ?
N2 C1 N3 125.9(3) . . ?
N3 C11 C12 113.5(3) . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C4 C3 N1 132.0(3) . . ?
C4 C3 C2 122.2(3) . . ?
C2 C3 N1 105.7(3) . . ?
N5 C14 C13 108.6(3) . . ?
N5 C14 C15 130.9(3) . . ?
C15 C14 C13 120.5(3) . . ?
N1 C8 H8 107.4 . . ?
N1 C8 C9 109.6(3) . . ?
N1 C8 C10 111.8(3) . . ?
C9 C8 H8 107.4 . . ?
C10 C8 H8 107.4 . . ?
C10 C8 C9 112.9(3) . . ?
N4 C13 C14 105.7(3) . . ?
N4 C13 C18 132.4(3) . . ?
C18 C13 C14 122.0(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.6 . . ?
C3 C2 N2 109.7(3) . . ?
C7 C2 N2 130.0(3) . . ?
C7 C2 C3 120.2(3) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 H7 121.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
O1 C20 N6 124.6(3) . . ?
O1 C20 H20 117.7 . . ?
N6 C20 H20 117.7 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.5(3) . . ?
C16 C15 H15 121.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C13 C18 H18 121.4 . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 H18 121.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cd1 B3 H3A 68.52(17) . . ?
B7 B3 Cd1 170.6(2) . . ?
B7 B3 H3A 120.1(3) . . ?
B7 B3 B2 101.7(2) . . ?
B7 B3 B4 59.8(2) . . ?
B2 B3 Cd1 68.94(16) . . ?
B2 B3 H3A 131.5(3) . . ?
B4 B3 Cd1 118.6(2) . . ?
B4 B3 H3A 130.5(3) . . ?
B4 B3 B2 90.4(2) . . ?
B6 B3 Cd1 111.9(2) . . ?
B6 B3 H3A 120.1(3) . . ?
B6 B3 B7 61.3(2) . . ?
B6 B3 B2 58.8(2) . . ?
B6 B3 B4 102.9(2) . . ?
B1 B3 Cd1 63.47(16) . . ?
B1 B3 H3A 118.8(3) . . ?
B1 B3 B7 111.8(3) . . ?
B1 B3 B2 57.4(2) . . ?
B1 B3 B4 57.0(2) . . ?
B1 B3 B6 111.7(3) . . ?
B3 B7 H7A 120.7 . . ?
B3 B7 B8 101.8(3) . . ?
B3 B7 B6 59.3(2) . . ?
B8 B7 H7A 130.9 . . ?
B8 B7 B6 90.0(2) . . ?
B10 B7 B3 112.2(3) . . ?
B10 B7 H7A 117.8 . . ?
B10 B7 B8 57.6(2) . . ?
B10 B7 B4 113.0(3) . . ?
B10 B7 B6 57.5(2) . . ?
B4 B7 B3 60.2(2) . . ?
B4 B7 H7A 120.1 . . ?
B4 B7 B8 60.0(2) . . ?
B4 B7 B6 101.8(2) . . ?
B6 B7 H7A 131.3 . . ?
Cd1 B2 H2 68.24(17) . . ?
B3 B2 Cd1 69.45(16) . . ?
B3 B2 H2 131.7(3) . . ?
B9 B2 Cd1 170.7(2) . . ?
B9 B2 B3 101.3(2) . . ?
B9 B2 H2 120.4(3) . . ?
B9 B2 B6 61.3(2) . . ?
B9 B2 B5 59.8(2) . . ?
B6 B2 Cd1 112.2(2) . . ?
B6 B2 B3 58.7(2) . . ?
B6 B2 H2 120.2(3) . . ?
B6 B2 B5 102.5(2) . . ?
B5 B2 Cd1 118.2(2) . . ?
B5 B2 B3 89.4(2) . . ?
B5 B2 H2 131.1(3) . . ?
B1 B2 Cd1 63.63(16) . . ?
B1 B2 B3 56.9(2) . . ?
B1 B2 H2 119.1(3) . . ?
B1 B2 B9 111.4(3) . . ?
B1 B2 B6 111.2(3) . . ?
B1 B2 B5 56.5(2) . . ?
B7 B8 H8A 131.0 . . ?
B9 B8 B7 90.4(2) . . ?
B9 B8 H8A 130.8 . . ?
B10 B8 B7 56.9(2) . . ?
B10 B8 H8A 118.9 . . ?
B10 B8 B9 57.1(2) . . ?
B10 B8 B4 111.7(3) . . ?
B10 B8 B5 112.2(3) . . ?
B4 B8 B7 59.4(2) . . ?
B4 B8 H8A 119.9 . . ?
B4 B8 B9 102.9(3) . . ?
B5 B8 B7 103.0(3) . . ?
B5 B8 H8A 119.5 . . ?
B5 B8 B9 59.7(2) . . ?
B5 B8 B4 62.0(2) . . ?
B2 B9 B8 102.2(3) . . ?
B2 B9 H9 120.2 . . ?
B2 B9 B6 59.4(2) . . ?
B2 B9 B5 60.7(2) . . ?
B8 B9 H9 130.9 . . ?
B8 B9 B6 90.1(2) . . ?
B10 B9 B2 112.4(3) . . ?
B10 B9 B8 57.6(2) . . ?
B10 B9 H9 118.0 . . ?
B10 B9 B6 57.4(2) . . ?
B10 B9 B5 112.5(3) . . ?
B6 B9 H9 131.3 . . ?
B5 B9 B8 59.6(2) . . ?
B5 B9 H9 120.3 . . ?
B5 B9 B6 101.8(3) . . ?
B7 B10 B8 65.5(2) . . ?
B7 B10 B9 100.6(3) . . ?
B7 B10 H10 129.6 . . ?
B7 B10 B6 66.0(2) . . ?
B8 B10 H10 130.4 . . ?
B8 B10 B6 99.7(3) . . ?
B9 B10 B8 65.3(2) . . ?
B9 B10 H10 129.8 . . ?
B9 B10 B6 65.8(2) . . ?
B6 B10 H10 129.9 . . ?
B3 B4 B8 102.1(3) . . ?
B3 B4 H4A 130.3 . . ?
B3 B4 B5 90.0(3) . . ?
B7 B4 B3 60.0(2) . . ?
B7 B4 B8 60.6(2) . . ?
B7 B4 H4A 119.8 . . ?
B7 B4 B5 101.6(3) . . ?
B8 B4 H4A 120.9 . . ?
B8 B4 B5 58.8(2) . . ?
B5 B4 H4A 132.0 . . ?
B1 B4 B3 58.7(2) . . ?
B1 B4 B7 113.6(3) . . ?
B1 B4 B8 111.2(3) . . ?
B1 B4 H4A 118.0 . . ?
B1 B4 B5 56.4(2) . . ?
B3 B6 B7 59.4(2) . . ?
B3 B6 B2 62.5(2) . . ?
B3 B6 B9 102.5(2) . . ?
B3 B6 H6A 119.7 . . ?
B7 B6 H6A 131.3 . . ?
B2 B6 B7 102.9(2) . . ?
B2 B6 B9 59.3(2) . . ?
B2 B6 H6A 119.5 . . ?
B9 B6 B7 89.4(2) . . ?
B9 B6 H6A 131.4 . . ?
B10 B6 B3 111.5(3) . . ?
B10 B6 B7 56.5(2) . . ?
B10 B6 B2 111.7(3) . . ?
B10 B6 B9 56.7(2) . . ?
B10 B6 H6A 119.2 . . ?
B2 B5 B4 90.2(3) . . ?
B2 B5 H5A 130.4 . . ?
B8 B5 B2 102.1(3) . . ?
B8 B5 B9 60.6(2) . . ?
B8 B5 B4 59.2(2) . . ?
B8 B5 H5A 120.6 . . ?
B9 B5 B2 59.5(2) . . ?
B9 B5 B4 101.6(3) . . ?
B9 B5 H5A 120.1 . . ?
B4 B5 H5A 131.8 . . ?
B1 B5 B2 58.9(2) . . ?
B1 B5 B8 111.6(3) . . ?
B1 B5 B9 113.3(3) . . ?
B1 B5 B4 56.4(2) . . ?
B1 B5 H5A 117.9 . . ?
Cd1 B1 H1 66.44(18) . . ?
B3 B1 Cd1 77.12(19) . . ?
B3 B1 B2 65.8(2) . . ?
B3 B1 H1 130.5(3) . . ?
B2 B1 Cd1 76.62(19) . . ?
B2 B1 H1 130.6(3) . . ?
B4 B1 Cd1 138.3(2) . . ?
B4 B1 B3 64.2(2) . . ?
B4 B1 B2 99.8(2) . . ?
B4 B1 H1 129.5(3) . . ?
B5 B1 Cd1 138.1(3) . . ?
B5 B1 B3 99.6(2) . . ?
B5 B1 B2 64.6(2) . . ?
B5 B1 B4 67.2(2) . . ?
B5 B1 H1 129.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C20 N6 -164.1(2) . . . . ?
Cd1 N5 C12 N4 -167.94(19) . . . . ?
Cd1 N5 C12 C11 11.3(4) . . . . ?
Cd1 N5 C14 C13 166.5(2) . . . . ?
Cd1 N5 C14 C15 -13.4(5) . . . . ?
Cd1 N2 C1 N1 -175.4(2) . . . . ?
Cd1 N2 C1 N3 8.8(5) . . . . ?
Cd1 N2 C2 C3 176.4(2) . . . . ?
Cd1 N2 C2 C7 -8.6(5) . . . . ?
Cd1 B3 B2 B9 -179.5(2) . . . . ?
Cd1 B3 B2 B6 134.5(2) . . . . ?
Cd1 B3 B2 B5 -120.55(18) . . . . ?
Cd1 B3 B2 B1 -71.23(17) . . . . ?
Cd1 B3 B4 B7 169.4(3) . . . . ?
Cd1 B3 B4 B8 124.0(2) . . . . ?
Cd1 B3 B4 B5 66.0(2) . . . . ?
Cd1 B3 B4 B1 16.4(2) . . . . ?
Cd1 B3 B6 B7 -172.8(3) . . . . ?
Cd1 B3 B6 B2 -45.9(2) . . . . ?
Cd1 B3 B6 B9 -91.0(2) . . . . ?
Cd1 B3 B6 B10 -149.9(2) . . . . ?
Cd1 B3 B1 B2 80.94(18) . . . . ?
Cd1 B3 B1 B4 -163.9(2) . . . . ?
Cd1 B3 B1 B5 137.3(3) . . . . ?
Cd1 B2 B6 B3 46.2(2) . . . . ?
Cd1 B2 B6 B7 91.1(2) . . . . ?
Cd1 B2 B6 B9 172.6(3) . . . . ?
Cd1 B2 B6 B10 149.9(2) . . . . ?
Cd1 B2 B5 B8 -124.7(2) . . . . ?
Cd1 B2 B5 B9 -169.6(3) . . . . ?
Cd1 B2 B5 B4 -66.3(2) . . . . ?
Cd1 B2 B5 B1 -16.6(2) . . . . ?
Cd1 B2 B1 B3 -81.71(17) . . . . ?
Cd1 B2 B1 B4 -137.5(2) . . . . ?
Cd1 B2 B1 B5 163.6(2) . . . . ?
N1 C3 C4 C5 176.2(3) . . . . ?
N1 C3 C2 N2 0.3(3) . . . . ?
N1 C3 C2 C7 -175.3(3) . . . . ?
N5 C12 C11 N3 -91.1(4) . . . . ?
N5 C14 C13 N4 -1.0(3) . . . . ?
N5 C14 C13 C18 178.8(3) . . . . ?
N5 C14 C15 C16 -179.9(3) . . . . ?
N2 C2 C7 C6 -176.4(3) . . . . ?
N4 C12 C11 N3 88.1(4) . . . . ?
N4 C13 C18 C17 -179.4(3) . . . . ?
C12 N5 C14 C13 0.7(3) . . . . ?
C12 N5 C14 C15 -179.3(3) . . . . ?
C12 N4 C13 C14 0.9(3) . . . . ?
C12 N4 C13 C18 -178.9(3) . . . . ?
C1 N1 C3 C4 -176.6(3) . . . . ?
C1 N1 C3 C2 0.8(3) . . . . ?
C1 N1 C8 C9 105.2(3) . . . . ?
C1 N1 C8 C10 -128.8(3) . . . . ?
C1 N3 C11 C12 82.3(4) . . . . ?
C1 N2 C2 C3 -1.4(4) . . . . ?
C1 N2 C2 C7 173.7(3) . . . . ?
C11 N3 C1 N1 165.4(3) . . . . ?
C11 N3 C1 N2 -19.1(5) . . . . ?
C3 N1 C1 N3 174.2(3) . . . . ?
C3 N1 C1 N2 -1.8(4) . . . . ?
C3 N1 C8 C9 -77.3(4) . . . . ?
C3 N1 C8 C10 48.6(4) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C14 N5 C12 N4 -0.1(4) . . . . ?
C14 N5 C12 C11 179.2(3) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C8 N1 C1 N3 -8.0(5) . . . . ?
C8 N1 C1 N2 176.0(3) . . . . ?
C8 N1 C3 C4 5.6(6) . . . . ?
C8 N1 C3 C2 -177.0(3) . . . . ?
C13 N4 C12 N5 -0.5(4) . . . . ?
C13 N4 C12 C11 -179.8(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C18 C17 C16 0.4(5) . . . . ?
C4 C3 C2 N2 178.1(3) . . . . ?
C4 C3 C2 C7 2.5(5) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C2 N2 C1 N1 2.0(4) . . . . ?
C2 N2 C1 N3 -173.8(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C7 C6 C5 -0.3(5) . . . . ?
C15 C14 C13 N4 179.0(3) . . . . ?
C15 C14 C13 C18 -1.2(5) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C19 N4 C12 N5 -179.2(3) . . . . ?
C19 N4 C12 C11 1.6(5) . . . . ?
C19 N4 C13 C14 179.6(3) . . . . ?
C19 N4 C13 C18 -0.2(5) . . . . ?
C22 N6 C20 O1 178.2(3) . . . . ?
C21 N6 C20 O1 0.4(5) . . . . ?
B3 B7 B8 B9 59.8(3) . . . . ?
B3 B7 B8 B10 109.0(3) . . . . ?
B3 B7 B8 B4 -45.1(2) . . . . ?
B3 B7 B8 B5 0.8(3) . . . . ?
B3 B7 B10 B8 -90.1(3) . . . . ?
B3 B7 B10 B9 -33.6(3) . . . . ?
B3 B7 B10 B6 23.8(3) . . . . ?
B3 B7 B4 B8 127.0(3) . . . . ?
B3 B7 B4 B5 83.2(3) . . . . ?
B3 B7 B4 B1 25.1(3) . . . . ?
B3 B7 B6 B2 -46.7(2) . . . . ?
B3 B7 B6 B9 -104.9(2) . . . . ?
B3 B7 B6 B10 -154.3(3) . . . . ?
B3 B2 B9 B8 38.3(3) . . . . ?
B3 B2 B9 B10 -21.5(3) . . . . ?
B3 B2 B9 B6 -44.5(2) . . . . ?
B3 B2 B9 B5 82.6(3) . . . . ?
B3 B2 B6 B7 44.9(2) . . . . ?
B3 B2 B6 B9 126.4(3) . . . . ?
B3 B2 B6 B10 103.7(3) . . . . ?
B3 B2 B5 B8 -58.5(3) . . . . ?
B3 B2 B5 B9 -103.4(2) . . . . ?
B3 B2 B5 B4 -0.1(2) . . . . ?
B3 B2 B5 B1 49.6(2) . . . . ?
B3 B2 B1 Cd1 81.71(17) . . . . ?
B3 B2 B1 B4 -55.8(2) . . . . ?
B3 B2 B1 B5 -114.6(3) . . . . ?
B3 B4 B5 B2 0.1(2) . . . . ?
B3 B4 B5 B8 104.2(2) . . . . ?
B3 B4 B5 B9 59.0(3) . . . . ?
B3 B4 B5 B1 -51.4(2) . . . . ?
B3 B4 B1 Cd1 -24.0(3) . . . . ?
B3 B4 B1 B2 56.9(2) . . . . ?
B3 B4 B1 B5 113.9(3) . . . . ?
B7 B3 B2 Cd1 179.8(2) . . . . ?
B7 B3 B2 B9 0.3(3) . . . . ?
B7 B3 B2 B6 -45.7(2) . . . . ?
B7 B3 B2 B5 59.3(3) . . . . ?
B7 B3 B2 B1 108.6(3) . . . . ?
B7 B3 B4 B8 -45.4(2) . . . . ?
B7 B3 B4 B5 -103.4(2) . . . . ?
B7 B3 B4 B1 -153.0(3) . . . . ?
B7 B3 B6 B2 126.9(3) . . . . ?
B7 B3 B6 B9 81.8(3) . . . . ?
B7 B3 B6 B10 22.9(3) . . . . ?
B7 B3 B1 Cd1 -171.1(2) . . . . ?
B7 B3 B1 B2 -90.1(3) . . . . ?
B7 B3 B1 B4 25.0(3) . . . . ?
B7 B3 B1 B5 -33.7(3) . . . . ?
B7 B8 B9 B2 -59.9(3) . . . . ?
B7 B8 B9 B10 49.1(2) . . . . ?
B7 B8 B9 B6 -1.2(2) . . . . ?
B7 B8 B9 B5 -104.8(2) . . . . ?
B7 B8 B10 B9 -115.6(3) . . . . ?
B7 B8 B10 B6 -57.9(2) . . . . ?
B7 B8 B4 B3 45.0(2) . . . . ?
B7 B8 B4 B5 127.6(3) . . . . ?
B7 B8 B4 B1 105.9(3) . . . . ?
B7 B8 B5 B2 38.4(3) . . . . ?
B7 B8 B5 B9 82.7(3) . . . . ?
B7 B8 B5 B4 -44.4(2) . . . . ?
B7 B8 B5 B1 -22.6(3) . . . . ?
B7 B10 B6 B3 -23.7(3) . . . . ?
B7 B10 B6 B2 -91.4(3) . . . . ?
B7 B10 B6 B9 -114.8(3) . . . . ?
B7 B4 B5 B2 -59.3(3) . . . . ?
B7 B4 B5 B8 44.8(2) . . . . ?
B7 B4 B5 B9 -0.4(3) . . . . ?
B7 B4 B5 B1 -110.8(3) . . . . ?
B7 B4 B1 Cd1 -49.4(5) . . . . ?
B7 B4 B1 B3 -25.4(3) . . . . ?
B7 B4 B1 B2 31.4(3) . . . . ?
B7 B4 B1 B5 88.4(3) . . . . ?
B2 B3 B7 B8 -38.6(3) . . . . ?
B2 B3 B7 B10 21.0(3) . . . . ?
B2 B3 B7 B4 -83.6(3) . . . . ?
B2 B3 B7 B6 44.3(2) . . . . ?
B2 B3 B4 B7 103.3(2) . . . . ?
B2 B3 B4 B8 57.9(3) . . . . ?
B2 B3 B4 B5 -0.1(2) . . . . ?
B2 B3 B4 B1 -49.7(2) . . . . ?
B2 B3 B6 B7 -126.9(3) . . . . ?
B2 B3 B6 B9 -45.1(2) . . . . ?
B2 B3 B6 B10 -104.0(3) . . . . ?
B2 B3 B1 Cd1 -80.94(18) . . . . ?
B2 B3 B1 B4 115.2(3) . . . . ?
B2 B3 B1 B5 56.4(2) . . . . ?
B2 B9 B10 B7 33.9(3) . . . . ?
B2 B9 B10 B8 90.6(3) . . . . ?
B2 B9 B10 B6 -23.6(3) . . . . ?
B2 B9 B6 B3 47.0(2) . . . . ?
B2 B9 B6 B7 105.4(2) . . . . ?
B2 B9 B6 B10 154.6(3) . . . . ?
B2 B9 B5 B8 -127.6(3) . . . . ?
B2 B9 B5 B4 -83.3(3) . . . . ?
B2 B9 B5 B1 -25.0(3) . . . . ?
B2 B5 B1 Cd1 24.2(3) . . . . ?
B2 B5 B1 B3 -57.2(2) . . . . ?
B2 B5 B1 B4 -113.9(3) . . . . ?
B8 B7 B10 B9 56.5(2) . . . . ?
B8 B7 B10 B6 113.9(3) . . . . ?
B8 B7 B4 B3 -127.0(3) . . . . ?
B8 B7 B4 B5 -43.8(2) . . . . ?
B8 B7 B4 B1 -101.9(3) . . . . ?
B8 B7 B6 B3 103.7(2) . . . . ?
B8 B7 B6 B2 57.0(3) . . . . ?
B8 B7 B6 B9 -1.2(2) . . . . ?
B8 B7 B6 B10 -50.6(2) . . . . ?
B8 B9 B10 B7 -56.6(2) . . . . ?
B8 B9 B10 B6 -114.1(3) . . . . ?
B8 B9 B6 B3 -57.2(3) . . . . ?
B8 B9 B6 B7 1.2(2) . . . . ?
B8 B9 B6 B2 -104.2(2) . . . . ?
B8 B9 B6 B10 50.4(2) . . . . ?
B8 B9 B5 B2 127.6(3) . . . . ?
B8 B9 B5 B4 44.4(2) . . . . ?
B8 B9 B5 B1 102.6(3) . . . . ?
B8 B10 B6 B3 33.9(3) . . . . ?
B8 B10 B6 B7 57.6(2) . . . . ?
B8 B10 B6 B2 -33.9(3) . . . . ?
B8 B10 B6 B9 -57.3(2) . . . . ?
B8 B4 B5 B2 -104.1(2) . . . . ?
B8 B4 B5 B9 -45.2(2) . . . . ?
B8 B4 B5 B1 -155.6(3) . . . . ?
B8 B4 B1 Cd1 -115.6(3) . . . . ?
B8 B4 B1 B3 -91.6(3) . . . . ?
B8 B4 B1 B2 -34.7(3) . . . . ?
B8 B4 B1 B5 22.3(3) . . . . ?
B8 B5 B1 Cd1 115.6(3) . . . . ?
B8 B5 B1 B3 34.2(3) . . . . ?
B8 B5 B1 B2 91.4(3) . . . . ?
B8 B5 B1 B4 -22.5(3) . . . . ?
B9 B2 B6 B3 -126.4(3) . . . . ?
B9 B2 B6 B7 -81.5(3) . . . . ?
B9 B2 B6 B10 -22.7(3) . . . . ?
B9 B2 B5 B8 44.9(2) . . . . ?
B9 B2 B5 B4 103.4(2) . . . . ?
B9 B2 B5 B1 153.0(3) . . . . ?
B9 B2 B1 Cd1 171.4(2) . . . . ?
B9 B2 B1 B3 89.7(3) . . . . ?
B9 B2 B1 B4 33.9(3) . . . . ?
B9 B2 B1 B5 -24.9(3) . . . . ?
B9 B8 B10 B7 115.6(3) . . . . ?
B9 B8 B10 B6 57.6(2) . . . . ?
B9 B8 B4 B3 -37.6(3) . . . . ?
B9 B8 B4 B7 -82.6(3) . . . . ?
B9 B8 B4 B5 45.0(2) . . . . ?
B9 B8 B4 B1 23.3(3) . . . . ?
B9 B8 B5 B2 -44.3(2) . . . . ?
B9 B8 B5 B4 -127.1(3) . . . . ?
B9 B8 B5 B1 -105.4(3) . . . . ?
B9 B10 B6 B3 91.2(3) . . . . ?
B9 B10 B6 B7 114.8(3) . . . . ?
B9 B10 B6 B2 23.4(3) . . . . ?
B9 B5 B1 Cd1 49.4(5) . . . . ?
B9 B5 B1 B3 -32.0(4) . . . . ?
B9 B5 B1 B2 25.2(3) . . . . ?
B9 B5 B1 B4 -88.7(3) . . . . ?
B10 B7 B8 B9 -49.2(2) . . . . ?
B10 B7 B8 B4 -154.1(3) . . . . ?
B10 B7 B8 B5 -108.2(3) . . . . ?
B10 B7 B4 B3 -103.4(3) . . . . ?
B10 B7 B4 B8 23.7(3) . . . . ?
B10 B7 B4 B5 -20.1(3) . . . . ?
B10 B7 B4 B1 -78.3(4) . . . . ?
B10 B7 B6 B3 154.3(3) . . . . ?
B10 B7 B6 B2 107.6(3) . . . . ?
B10 B7 B6 B9 49.4(2) . . . . ?
B10 B8 B9 B2 -108.9(3) . . . . ?
B10 B8 B9 B6 -50.3(2) . . . . ?
B10 B8 B9 B5 -153.9(3) . . . . ?
B10 B8 B4 B3 21.8(4) . . . . ?
B10 B8 B4 B7 -23.2(3) . . . . ?
B10 B8 B4 B5 104.4(3) . . . . ?
B10 B8 B4 B1 82.7(3) . . . . ?
B10 B8 B5 B2 -20.8(4) . . . . ?
B10 B8 B5 B9 23.5(3) . . . . ?
B10 B8 B5 B4 -103.6(3) . . . . ?
B10 B8 B5 B1 -81.9(3) . . . . ?
B10 B9 B6 B3 -107.6(3) . . . . ?
B10 B9 B6 B7 -49.2(2) . . . . ?
B10 B9 B6 B2 -154.6(3) . . . . ?
B10 B9 B5 B2 103.9(3) . . . . ?
B10 B9 B5 B8 -23.7(3) . . . . ?
B10 B9 B5 B4 20.7(3) . . . . ?
B10 B9 B5 B1 78.9(4) . . . . ?
B4 B3 B7 B8 44.9(2) . . . . ?
B4 B3 B7 B10 104.6(3) . . . . ?
B4 B3 B7 B6 127.9(3) . . . . ?
B4 B3 B2 Cd1 120.64(19) . . . . ?
B4 B3 B2 B9 -58.9(3) . . . . ?
B4 B3 B2 B6 -104.9(2) . . . . ?
B4 B3 B2 B5 0.1(2) . . . . ?
B4 B3 B2 B1 49.4(2) . . . . ?
B4 B3 B6 B7 -44.4(2) . . . . ?
B4 B3 B6 B2 82.5(3) . . . . ?
B4 B3 B6 B9 37.4(3) . . . . ?
B4 B3 B6 B10 -21.5(3) . . . . ?
B4 B3 B1 Cd1 163.9(2) . . . . ?
B4 B3 B1 B2 -115.2(3) . . . . ?
B4 B3 B1 B5 -58.8(3) . . . . ?
B4 B7 B8 B9 104.8(2) . . . . ?
B4 B7 B8 B10 154.1(3) . . . . ?
B4 B7 B8 B5 45.9(2) . . . . ?
B4 B7 B10 B8 -24.3(3) . . . . ?
B4 B7 B10 B9 32.2(3) . . . . ?
B4 B7 B10 B6 89.6(3) . . . . ?
B4 B7 B6 B3 44.4(2) . . . . ?
B4 B7 B6 B2 -2.2(3) . . . . ?
B4 B7 B6 B9 -60.5(3) . . . . ?
B4 B7 B6 B10 -109.9(3) . . . . ?
B4 B8 B9 B2 -1.3(3) . . . . ?
B4 B8 B9 B10 107.6(3) . . . . ?
B4 B8 B9 B6 57.3(3) . . . . ?
B4 B8 B9 B5 -46.3(2) . . . . ?
B4 B8 B10 B7 23.9(3) . . . . ?
B4 B8 B10 B9 -91.7(3) . . . . ?
B4 B8 B10 B6 -34.1(3) . . . . ?
B4 B8 B5 B2 82.8(3) . . . . ?
B4 B8 B5 B9 127.1(3) . . . . ?
B4 B8 B5 B1 21.7(3) . . . . ?
B4 B5 B1 Cd1 138.1(4) . . . . ?
B4 B5 B1 B3 56.7(2) . . . . ?
B4 B5 B1 B2 113.9(3) . . . . ?
B6 B3 B7 B8 -82.9(2) . . . . ?
B6 B3 B7 B10 -23.3(3) . . . . ?
B6 B3 B7 B4 -127.9(3) . . . . ?
B6 B3 B2 Cd1 -134.5(2) . . . . ?
B6 B3 B2 B9 46.0(2) . . . . ?
B6 B3 B2 B5 105.0(2) . . . . ?
B6 B3 B2 B1 154.3(3) . . . . ?
B6 B3 B4 B7 45.3(2) . . . . ?
B6 B3 B4 B8 -0.1(3) . . . . ?
B6 B3 B4 B5 -58.1(3) . . . . ?
B6 B3 B4 B1 -107.7(3) . . . . ?
B6 B3 B1 Cd1 -104.5(2) . . . . ?
B6 B3 B1 B2 -23.5(3) . . . . ?
B6 B3 B1 B4 91.6(3) . . . . ?
B6 B3 B1 B5 32.9(3) . . . . ?
B6 B7 B8 B9 1.2(2) . . . . ?
B6 B7 B8 B10 50.5(2) . . . . ?
B6 B7 B8 B4 -103.6(2) . . . . ?
B6 B7 B8 B5 -57.7(3) . . . . ?
B6 B7 B10 B8 -113.9(3) . . . . ?
B6 B7 B10 B9 -57.4(2) . . . . ?
B6 B7 B4 B3 -43.9(2) . . . . ?
B6 B7 B4 B8 83.1(3) . . . . ?
B6 B7 B4 B5 39.4(3) . . . . ?
B6 B7 B4 B1 -18.8(4) . . . . ?
B6 B2 B9 B8 82.8(3) . . . . ?
B6 B2 B9 B10 23.1(3) . . . . ?
B6 B2 B9 B5 127.2(3) . . . . ?
B6 B2 B5 B8 -0.8(3) . . . . ?
B6 B2 B5 B9 -45.7(2) . . . . ?
B6 B2 B5 B4 57.6(3) . . . . ?
B6 B2 B5 B1 107.3(3) . . . . ?
B6 B2 B1 Cd1 105.1(2) . . . . ?
B6 B2 B1 B3 23.4(3) . . . . ?
B6 B2 B1 B4 -32.4(3) . . . . ?
B6 B2 B1 B5 -91.2(3) . . . . ?
B6 B9 B10 B7 57.5(2) . . . . ?
B6 B9 B10 B8 114.1(3) . . . . ?
B6 B9 B5 B2 44.5(2) . . . . ?
B6 B9 B5 B8 -83.1(3) . . . . ?
B6 B9 B5 B4 -38.8(3) . . . . ?
B6 B9 B5 B1 19.5(4) . . . . ?
B5 B2 B9 B8 -44.4(2) . . . . ?
B5 B2 B9 B10 -104.1(3) . . . . ?
B5 B2 B9 B6 -127.2(3) . . . . ?
B5 B2 B6 B3 -81.6(3) . . . . ?
B5 B2 B6 B7 -36.7(3) . . . . ?
B5 B2 B6 B9 44.8(2) . . . . ?
B5 B2 B6 B10 22.1(3) . . . . ?
B5 B2 B1 Cd1 -163.6(2) . . . . ?
B5 B2 B1 B3 114.6(3) . . . . ?
B5 B2 B1 B4 58.8(3) . . . . ?
B5 B8 B9 B2 45.0(2) . . . . ?
B5 B8 B9 B10 153.9(3) . . . . ?
B5 B8 B9 B6 103.6(2) . . . . ?
B5 B8 B10 B7 91.4(3) . . . . ?
B5 B8 B10 B9 -24.2(3) . . . . ?
B5 B8 B10 B6 33.4(3) . . . . ?
B5 B8 B4 B3 -82.6(3) . . . . ?
B5 B8 B4 B7 -127.6(3) . . . . ?
B5 B8 B4 B1 -21.7(3) . . . . ?
B5 B9 B10 B7 -32.4(3) . . . . ?
B5 B9 B10 B8 24.3(3) . . . . ?
B5 B9 B10 B6 -89.9(3) . . . . ?
B5 B9 B6 B3 1.7(3) . . . . ?
B5 B9 B6 B7 60.2(3) . . . . ?
B5 B9 B6 B2 -45.2(2) . . . . ?
B5 B9 B6 B10 109.3(3) . . . . ?
B5 B4 B1 Cd1 -137.8(4) . . . . ?
B5 B4 B1 B3 -113.9(3) . . . . ?
B5 B4 B1 B2 -57.0(2) . . . . ?
B1 B3 B7 B8 20.7(3) . . . . ?
B1 B3 B7 B10 80.3(3) . . . . ?
B1 B3 B7 B4 -24.3(3) . . . . ?
B1 B3 B7 B6 103.6(3) . . . . ?
B1 B3 B2 Cd1 71.23(17) . . . . ?
B1 B3 B2 B9 -108.3(3) . . . . ?
B1 B3 B2 B6 -154.3(3) . . . . ?
B1 B3 B2 B5 -49.3(2) . . . . ?
B1 B3 B4 B7 153.0(3) . . . . ?
B1 B3 B4 B8 107.6(3) . . . . ?
B1 B3 B4 B5 49.6(2) . . . . ?
B1 B3 B6 B7 -103.8(3) . . . . ?
B1 B3 B6 B2 23.1(3) . . . . ?
B1 B3 B6 B9 -22.0(3) . . . . ?
B1 B3 B6 B10 -80.9(3) . . . . ?
B1 B2 B9 B8 -20.4(3) . . . . ?
B1 B2 B9 B10 -80.1(3) . . . . ?
B1 B2 B9 B6 -103.2(3) . . . . ?
B1 B2 B9 B5 24.0(3) . . . . ?
B1 B2 B6 B3 -22.9(2) . . . . ?
B1 B2 B6 B7 22.0(3) . . . . ?
B1 B2 B6 B9 103.5(3) . . . . ?
B1 B2 B6 B10 80.8(3) . . . . ?
B1 B2 B5 B8 -108.1(3) . . . . ?
B1 B2 B5 B9 -153.0(3) . . . . ?
B1 B2 B5 B4 -49.6(2) . . . . ?
B1 B4 B5 B2 51.5(2) . . . . ?
B1 B4 B5 B8 155.6(3) . . . . ?
B1 B4 B5 B9 110.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
