# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v1983_0m
_database_code_depnum_ccdc_archive 'CCDC 1861766'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H27 B N8 O'
_chemical_formula_weight         718.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.374(14)
_cell_length_b                   12.619(14)
_cell_length_c                   15.496(17)
_cell_angle_alpha                71.92(6)
_cell_angle_beta                 80.91(5)
_cell_angle_gamma                71.19(4)
_cell_volume                     1822(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    47387
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.35

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47387
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6522
_reflns_number_gt                5054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_cell_refinement       'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_data_reduction        'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_structure_solution    'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1213P)²+1.8569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6522
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6025(2) 0.11193(17) 0.15538(13) 0.0447(5) Uani 1 1 d . . .
C45 C 0.4037(4) 0.0945(4) 0.3106(3) 0.0633(9) Uani 1 1 d . . .
N2 N 0.7100(2) 0.1559(2) 0.26727(15) 0.0396(5) Uani 1 1 d . . .
N3 N 0.8675(3) 0.2360(2) 0.00836(16) 0.0450(6) Uani 1 1 d . . .
N4 N 0.9077(3) -0.0058(2) 0.29995(16) 0.0448(6) Uani 1 1 d . . .
N5 N 0.5891(2) 0.3567(2) 0.24161(16) 0.0432(6) Uani 1 1 d . . .
N6 N 0.6872(2) 0.2775(2) 0.11835(15) 0.0394(5) Uani 1 1 d . . .
N7 N 0.4643(9) 0.3055(7) 0.7243(5) 0.211(5) Uani 1 1 d . . .
N8 N 0.0643(16) 0.2762(9) 0.7692(7) 0.326(9) Uani 1 1 d . . .
N9 N 0.8505(2) 0.0932(2) 0.14787(15) 0.0407(5) Uani 1 1 d . . .
C1 C -0.0203(4) 0.7255(4) 0.8052(4) 0.0870(14) Uani 1 1 d . . .
H1 H -0.0505 0.7759 0.8435 0.104 Uiso 1 1 calc R . .
C2 C -0.0339(4) 0.7769(4) 0.7165(4) 0.0828(13) Uani 1 1 d . . .
H2 H -0.0730 0.8591 0.6995 0.099 Uiso 1 1 calc R . .
C3 C 0.0030(4) 0.7234(3) 0.6452(3) 0.0721(11) Uani 1 1 d . . .
H3 H -0.0294 0.7716 0.5877 0.086 Uiso 1 1 calc R . .
C4 C 0.0772(3) 0.6146(3) 0.6472(3) 0.0563(8) Uani 1 1 d . . .
C5 C 0.1112(4) 0.5654(3) 0.5729(3) 0.0621(9) Uani 1 1 d . . .
H5 H 0.0843 0.6094 0.5134 0.075 Uiso 1 1 calc R . .
C6 C 0.1829(4) 0.4542(3) 0.5918(2) 0.0582(8) Uani 1 1 d . . .
C7 C 0.2340(4) 0.3771(3) 0.5328(2) 0.0553(8) Uani 1 1 d . . .
C8 C 0.2759(5) 0.2566(3) 0.5663(3) 0.0735(11) Uani 1 1 d . . .
H8 H 0.2732 0.2221 0.6302 0.088 Uiso 1 1 calc R . .
C9 C 0.3211(5) 0.1862(3) 0.5093(3) 0.0719(11) Uani 1 1 d . . .
H9 H 0.3490 0.1040 0.5344 0.086 Uiso 1 1 calc R . .
C10 C 0.3268(3) 0.2322(3) 0.4169(2) 0.0592(9) Uani 1 1 d . . .
C11 C 0.3712(4) 0.1570(4) 0.3582(3) 0.0639(9) Uani 1 1 d . . .
C12 C 0.4437(4) 0.0176(3) 0.2512(3) 0.0644(9) Uani 1 1 d . . .
H12A H 0.3808 0.0492 0.2015 0.077 Uiso 1 1 calc R . .
H12B H 0.4344 -0.0601 0.2866 0.077 Uiso 1 1 calc R . .
C13 C 0.5885(3) 0.0038(3) 0.2105(2) 0.0515(8) Uani 1 1 d . . .
H13A H 0.6522 -0.0276 0.2598 0.062 Uiso 1 1 calc R . .
H13B H 0.6119 -0.0522 0.1736 0.062 Uiso 1 1 calc R . .
C14 C 0.7982(3) 0.0722(3) 0.32675(19) 0.0416(6) Uani 1 1 d . . .
C15 C 0.7683(3) 0.1062(3) 0.41031(19) 0.0433(7) Uani 1 1 d . . .
C16 C 0.8239(3) 0.0543(3) 0.4943(2) 0.0531(8) Uani 1 1 d . . .
H16 H 0.8884 -0.0208 0.5070 0.064 Uiso 1 1 calc R . .
C17 C 0.7829(4) 0.1150(4) 0.5584(2) 0.0659(10) Uani 1 1 d . . .
H17 H 0.8196 0.0809 0.6165 0.079 Uiso 1 1 calc R . .
C18 C 0.6736(4) 0.6329(3) -0.0772(3) 0.0707(11) Uani 1 1 d . . .
H18 H 0.6884 0.6898 -0.1315 0.085 Uiso 1 1 calc R . .
C19 C 0.5918(4) 0.6693(3) -0.0058(3) 0.0678(10) Uani 1 1 d . . .
H19 H 0.5528 0.7503 -0.0120 0.081 Uiso 1 1 calc R . .
C20 C 0.5664(3) 0.5907(3) 0.0730(2) 0.0553(8) Uani 1 1 d . . .
H20 H 0.5119 0.6159 0.1224 0.066 Uiso 1 1 calc R . .
C21 C 0.6222(3) 0.4731(3) 0.0791(2) 0.0444(7) Uani 1 1 d . . .
C22 C 0.7067(3) 0.4360(3) 0.0073(2) 0.0457(7) Uani 1 1 d . . .
C23 C 0.7568(3) 0.3091(3) 0.03725(18) 0.0420(7) Uani 1 1 d . . .
C24 C 0.9172(3) 0.1315(3) 0.06708(19) 0.0421(7) Uani 1 1 d . . .
C25 C 1.0549(3) 0.0540(3) 0.0720(2) 0.0465(7) Uani 1 1 d . . .
C26 C 1.1683(3) 0.0508(3) 0.0095(2) 0.0566(8) Uani 1 1 d . . .
H26 H 1.1617 0.1037 -0.0497 0.068 Uiso 1 1 calc R . .
C27 C 1.2896(4) -0.0314(4) 0.0366(3) 0.0677(10) Uani 1 1 d . . .
H27 H 1.3677 -0.0356 -0.0049 0.081 Uiso 1 1 calc R . .
C28 C 1.3005(4) -0.1081(4) 0.1231(3) 0.0685(11) Uani 1 1 d . . .
H28 H 1.3856 -0.1646 0.1392 0.082 Uiso 1 1 calc R . .
C29 C 1.1911(4) -0.1045(3) 0.1861(2) 0.0581(9) Uani 1 1 d . . .
H29 H 1.2000 -0.1564 0.2456 0.070 Uiso 1 1 calc R . .
C30 C 1.0675(3) -0.0230(3) 0.1605(2) 0.0469(7) Uani 1 1 d . . .
C31 C 0.9365(3) 0.0110(2) 0.21059(19) 0.0427(7) Uani 1 1 d . . .
C32 C 0.6428(3) 0.2510(3) 0.29719(19) 0.0393(6) Uani 1 1 d . . .
C33 C 0.6196(3) 0.3690(2) 0.15274(19) 0.0410(6) Uani 1 1 d . . .
C34 C 0.2428(4) 0.4228(3) 0.4392(2) 0.0604(9) Uani 1 1 d . . .
H34 H 0.2167 0.5050 0.4139 0.073 Uiso 1 1 calc R . .
C35 C 0.2883(4) 0.3523(4) 0.3823(3) 0.0654(9) Uani 1 1 d . . .
H35 H 0.2934 0.3862 0.3184 0.078 Uiso 1 1 calc R . .
C36 C 0.1679(4) 0.5286(4) 0.7223(3) 0.0760(11) Uani 1 1 d . . .
H36 H 0.2511 0.5537 0.7192 0.091 Uiso 1 1 calc R . .
C37 C 0.3545(8) 0.3519(6) 0.7102(4) 0.135(3) Uani 1 1 d . . .
C38 C 0.1396(15) 0.3339(6) 0.7399(5) 0.230(7) Uani 1 1 d . . .
C39 C 0.1014(4) 0.5174(4) 0.8153(3) 0.0688(10) Uani 1 1 d . . .
H39 H 0.1083 0.4409 0.8535 0.083 Uiso 1 1 calc R . .
C40 C 0.0332(4) 0.6053(4) 0.8498(3) 0.0794(12) Uani 1 1 d . . .
H40 H 0.0178 0.5847 0.9141 0.095 Uiso 1 1 calc R . .
C41 C 0.6724(3) 0.2181(3) 0.39197(19) 0.0435(7) Uani 1 1 d . . .
C42 C 0.6328(3) 0.2781(3) 0.4573(2) 0.0539(8) Uani 1 1 d . . .
H42 H 0.5689 0.3535 0.4452 0.065 Uiso 1 1 calc R . .
C43 C 0.6888(4) 0.2252(4) 0.5404(2) 0.0656(10) Uani 1 1 d . . .
H43 H 0.6626 0.2647 0.5864 0.079 Uiso 1 1 calc R . .
C44 C 0.7341(3) 0.5166(3) -0.0720(2) 0.0588(9) Uani 1 1 d . . .
H44 H 0.7922 0.4926 -0.1206 0.071 Uiso 1 1 calc R . .
B1 B 0.7052(3) 0.1539(3) 0.1719(2) 0.0403(7) Uani 1 1 d . . .
C46 C 0.2109(6) 0.4129(4) 0.6923(3) 0.0929(15) 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
O1 C13 1.407(4) . ?
O1 B1 1.420(4) . ?
C45 C11 1.180(5) . ?
C45 C12 1.460(5) . ?
N2 C14 1.358(4) . ?
N2 C32 1.358(4) . ?
N2 B1 1.494(4) . ?
N3 C23 1.335(4) . ?
N3 C24 1.341(4) . ?
N4 C31 1.334(4) . ?
N4 C14 1.346(4) . ?
N5 C33 1.335(4) . ?
N5 C32 1.339(4) . ?
N6 C23 1.360(4) . ?
N6 C33 1.360(4) . ?
N6 B1 1.488(4) . ?
N7 C37 1.122(9) . ?
N8 C38 1.181(13) . ?
N9 C24 1.358(4) . ?
N9 C31 1.367(4) . ?
N9 B1 1.501(4) . ?
C1 C2 1.333(7) . ?
C1 C40 1.419(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.334(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(5) . ?
C4 C36 1.524(6) . ?
C5 C6 1.322(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(5) . ?
C6 C46 1.524(6) . ?
C7 C34 1.385(5) . ?
C7 C8 1.387(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C35 1.385(6) . ?
C10 C11 1.434(5) . ?
C12 C13 1.512(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.445(4) . ?
C15 C16 1.385(4) . ?
C15 C41 1.414(5) . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C43 1.391(6) . ?
C17 H17 0.9500 . ?
C18 C44 1.380(6) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(5) . ?
C21 C33 1.453(4) . ?
C22 C44 1.387(5) . ?
C22 C23 1.459(5) . ?
C24 C25 1.446(4) . ?
C25 C26 1.398(5) . ?
C25 C30 1.411(5) . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.459(5) . ?
C32 C41 1.451(4) . ?
C34 C35 1.371(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.481(6) . ?
C36 C46 1.577(6) . ?
C36 H36 1.0000 . ?
C37 C46 1.465(9) . ?
C38 C46 1.390(10) . ?
C39 C40 1.326(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.382(4) . ?
C42 C43 1.377(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 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
C13 O1 B1 119.5(2) . . ?
C11 C45 C12 179.7(5) . . ?
C14 N2 C32 113.3(2) . . ?
C14 N2 B1 123.3(3) . . ?
C32 N2 B1 122.5(2) . . ?
C23 N3 C24 117.0(3) . . ?
C31 N4 C14 117.1(2) . . ?
C33 N5 C32 116.3(3) . . ?
C23 N6 C33 113.0(3) . . ?
C23 N6 B1 123.0(3) . . ?
C33 N6 B1 123.0(2) . . ?
C24 N9 C31 112.6(3) . . ?
C24 N9 B1 122.9(2) . . ?
C31 N9 B1 123.1(2) . . ?
C2 C1 C40 128.5(4) . . ?
C2 C1 H1 115.8 . . ?
C40 C1 H1 115.8 . . ?
C1 C2 C3 127.5(4) . . ?
C1 C2 H2 116.2 . . ?
C3 C2 H2 116.2 . . ?
C4 C3 C2 129.0(4) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
C3 C4 C5 126.5(4) . . ?
C3 C4 C36 126.3(4) . . ?
C5 C4 C36 105.8(3) . . ?
C6 C5 C4 115.8(3) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C5 C6 C7 130.2(3) . . ?
C5 C6 C46 107.9(3) . . ?
C7 C6 C46 121.9(3) . . ?
C34 C7 C8 116.9(3) . . ?
C34 C7 C6 120.4(3) . . ?
C8 C7 C6 122.8(3) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C35 118.1(3) . . ?
C9 C10 C11 120.4(4) . . ?
C35 C10 C11 121.5(4) . . ?
C45 C11 C10 177.9(4) . . ?
C45 C12 C13 112.9(3) . . ?
C45 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C45 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 C12 110.2(3) . . ?
O1 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
O1 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 N2 122.4(3) . . ?
N4 C14 C15 130.1(3) . . ?
N2 C14 C15 105.6(3) . . ?
C16 C15 C41 120.6(3) . . ?
C16 C15 C14 131.8(3) . . ?
C41 C15 C14 107.3(3) . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C43 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C43 C17 H17 119.2 . . ?
C44 C18 C19 122.1(3) . . ?
C44 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 C33 132.1(3) . . ?
C22 C21 C33 106.9(3) . . ?
C44 C22 C21 120.6(3) . . ?
C44 C22 C23 131.8(3) . . ?
C21 C22 C23 107.5(3) . . ?
N3 C23 N6 122.8(3) . . ?
N3 C23 C22 130.2(3) . . ?
N6 C23 C22 105.2(3) . . ?
N3 C24 N9 122.8(3) . . ?
N3 C24 C25 129.4(3) . . ?
N9 C24 C25 106.0(3) . . ?
C26 C25 C30 120.3(3) . . ?
C26 C25 C24 131.7(3) . . ?
C30 C25 C24 107.8(3) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 118.3(4) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 C31 132.7(3) . . ?
C25 C30 C31 106.5(3) . . ?
N4 C31 N9 122.4(3) . . ?
N4 C31 C30 129.6(3) . . ?
N9 C31 C30 105.8(3) . . ?
N5 C32 N2 123.4(3) . . ?
N5 C32 C41 129.5(3) . . ?
N2 C32 C41 105.6(3) . . ?
N5 C33 N6 122.8(3) . . ?
N5 C33 C21 129.7(3) . . ?
N6 C33 C21 105.9(3) . . ?
C35 C34 C7 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C7 C34 H34 119.2 . . ?
C34 C35 C10 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C10 C35 H35 119.6 . . ?
C39 C36 C4 114.4(3) . . ?
C39 C36 C46 114.0(4) . . ?
C4 C36 C46 102.1(3) . . ?
C39 C36 H36 108.7 . . ?
C4 C36 H36 108.7 . . ?
C46 C36 H36 108.7 . . ?
N7 C37 C46 179.5(6) . . ?
N8 C38 C46 169.0(16) . . ?
C40 C39 C36 125.4(4) . . ?
C40 C39 H39 117.3 . . ?
C36 C39 H39 117.3 . . ?
C39 C40 C1 129.9(5) . . ?
C39 C40 H40 115.1 . . ?
C1 C40 H40 115.1 . . ?
C42 C41 C15 120.6(3) . . ?
C42 C41 C32 132.1(3) . . ?
C15 C41 C32 107.0(3) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C42 C43 C17 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C17 C43 H43 119.4 . . ?
C18 C44 C22 117.2(4) . . ?
C18 C44 H44 121.4 . . ?
C22 C44 H44 121.4 . . ?
O1 B1 N6 111.0(2) . . ?
O1 B1 N2 116.8(3) . . ?
N6 B1 N2 103.4(2) . . ?
O1 B1 N9 117.2(3) . . ?
N6 B1 N9 103.8(2) . . ?
N2 B1 N9 102.9(2) . . ?
C38 C46 C37 105.6(7) . . ?
C38 C46 C6 110.3(6) . . ?
C37 C46 C6 113.9(4) . . ?
C38 C46 C36 114.3(5) . . ?
C37 C46 C36 108.8(5) . . ?
C6 C46 C36 104.2(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
C40 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 -11.1(8) . . . . ?
C2 C3 C4 C5 180.0(4) . . . . ?
C2 C3 C4 C36 -15.1(7) . . . . ?
C3 C4 C5 C6 -178.1(4) . . . . ?
C36 C4 C5 C6 14.5(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C4 C5 C6 C46 -1.6(5) . . . . ?
C5 C6 C7 C34 17.7(6) . . . . ?
C46 C6 C7 C34 -160.9(4) . . . . ?
C5 C6 C7 C8 -162.4(4) . . . . ?
C46 C6 C7 C8 18.9(6) . . . . ?
C34 C7 C8 C9 -1.3(6) . . . . ?
C6 C7 C8 C9 178.8(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C35 1.4(6) . . . . ?
C8 C9 C10 C11 -178.4(4) . . . . ?
C12 C45 C11 C10 81(95) . . . . ?
C9 C10 C11 C45 75(13) . . . . ?
C35 C10 C11 C45 -104(12) . . . . ?
C11 C45 C12 C13 102(91) . . . . ?
B1 O1 C13 C12 125.4(3) . . . . ?
C45 C12 C13 O1 -62.2(4) . . . . ?
C31 N4 C14 N2 8.1(4) . . . . ?
C31 N4 C14 C15 -154.0(3) . . . . ?
C32 N2 C14 N4 -154.8(3) . . . . ?
B1 N2 C14 N4 14.8(4) . . . . ?
C32 N2 C14 C15 11.1(3) . . . . ?
B1 N2 C14 C15 -179.3(2) . . . . ?
N4 C14 C15 C16 -16.4(5) . . . . ?
N2 C14 C15 C16 179.3(3) . . . . ?
N4 C14 C15 C41 157.5(3) . . . . ?
N2 C14 C15 C41 -6.9(3) . . . . ?
C41 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 C17 173.2(3) . . . . ?
C15 C16 C17 C43 -0.1(5) . . . . ?
C44 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C19 C20 C21 C22 2.3(5) . . . . ?
C19 C20 C21 C33 177.4(3) . . . . ?
C20 C21 C22 C44 -1.1(4) . . . . ?
C33 C21 C22 C44 -177.3(3) . . . . ?
C20 C21 C22 C23 175.7(3) . . . . ?
C33 C21 C22 C23 -0.5(3) . . . . ?
C24 N3 C23 N6 -6.7(4) . . . . ?
C24 N3 C23 C22 155.6(3) . . . . ?
C33 N6 C23 N3 153.4(3) . . . . ?
B1 N6 C23 N3 -15.4(4) . . . . ?
C33 N6 C23 C22 -12.7(3) . . . . ?
B1 N6 C23 C22 178.6(2) . . . . ?
C44 C22 C23 N3 19.3(5) . . . . ?
C21 C22 C23 N3 -157.0(3) . . . . ?
C44 C22 C23 N6 -176.1(3) . . . . ?
C21 C22 C23 N6 7.6(3) . . . . ?
C23 N3 C24 N9 8.7(4) . . . . ?
C23 N3 C24 C25 -153.9(3) . . . . ?
C31 N9 C24 N3 -155.7(3) . . . . ?
B1 N9 C24 N3 11.1(4) . . . . ?
C31 N9 C24 C25 10.4(3) . . . . ?
B1 N9 C24 C25 177.2(2) . . . . ?
N3 C24 C25 C26 -15.2(5) . . . . ?
N9 C24 C25 C26 -180.0(3) . . . . ?
N3 C24 C25 C30 159.9(3) . . . . ?
N9 C24 C25 C30 -4.9(3) . . . . ?
C30 C25 C26 C27 1.8(5) . . . . ?
C24 C25 C26 C27 176.4(3) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C28 C29 C30 C31 -174.2(3) . . . . ?
C26 C25 C30 C29 -1.5(5) . . . . ?
C24 C25 C30 C29 -177.3(3) . . . . ?
C26 C25 C30 C31 174.0(3) . . . . ?
C24 C25 C30 C31 -1.8(3) . . . . ?
C14 N4 C31 N9 -8.7(4) . . . . ?
C14 N4 C31 C30 152.2(3) . . . . ?
C24 N9 C31 N4 153.4(3) . . . . ?
B1 N9 C31 N4 -13.4(4) . . . . ?
C24 N9 C31 C30 -11.5(3) . . . . ?
B1 N9 C31 C30 -178.3(3) . . . . ?
C29 C30 C31 N4 19.1(6) . . . . ?
C25 C30 C31 N4 -155.6(3) . . . . ?
C29 C30 C31 N9 -177.5(3) . . . . ?
C25 C30 C31 N9 7.7(3) . . . . ?
C33 N5 C32 N2 -8.4(4) . . . . ?
C33 N5 C32 C41 155.2(3) . . . . ?
C14 N2 C32 N5 156.4(3) . . . . ?
B1 N2 C32 N5 -13.3(4) . . . . ?
C14 N2 C32 C41 -10.6(3) . . . . ?
B1 N2 C32 C41 179.8(2) . . . . ?
C32 N5 C33 N6 7.8(4) . . . . ?
C32 N5 C33 C21 -155.3(3) . . . . ?
C23 N6 C33 N5 -154.1(3) . . . . ?
B1 N6 C33 N5 14.6(4) . . . . ?
C23 N6 C33 C21 12.5(3) . . . . ?
B1 N6 C33 C21 -178.8(2) . . . . ?
C20 C21 C33 N5 -17.2(5) . . . . ?
C22 C21 C33 N5 158.4(3) . . . . ?
C20 C21 C33 N6 177.5(3) . . . . ?
C22 C21 C33 N6 -6.9(3) . . . . ?
C8 C7 C34 C35 1.2(5) . . . . ?
C6 C7 C34 C35 -178.9(3) . . . . ?
C7 C34 C35 C10 0.2(6) . . . . ?
C9 C10 C35 C34 -1.5(5) . . . . ?
C11 C10 C35 C34 178.3(3) . . . . ?
C3 C4 C36 C39 49.2(5) . . . . ?
C5 C4 C36 C39 -143.4(3) . . . . ?
C3 C4 C36 C46 172.8(4) . . . . ?
C5 C4 C36 C46 -19.8(4) . . . . ?
C4 C36 C39 C40 -49.3(6) . . . . ?
C46 C36 C39 C40 -166.3(4) . . . . ?
C36 C39 C40 C1 16.1(7) . . . . ?
C2 C1 C40 C39 11.7(8) . . . . ?
C16 C15 C41 C42 0.3(4) . . . . ?
C14 C15 C41 C42 -174.4(3) . . . . ?
C16 C15 C41 C32 175.5(3) . . . . ?
C14 C15 C41 C32 0.8(3) . . . . ?
N5 C32 C41 C42 14.1(5) . . . . ?
N2 C32 C41 C42 180.0(3) . . . . ?
N5 C32 C41 C15 -160.3(3) . . . . ?
N2 C32 C41 C15 5.5(3) . . . . ?
C15 C41 C42 C43 -0.5(5) . . . . ?
C32 C41 C42 C43 -174.3(3) . . . . ?
C41 C42 C43 C17 0.3(5) . . . . ?
C16 C17 C43 C42 0.0(6) . . . . ?
C19 C18 C44 C22 1.9(5) . . . . ?
C21 C22 C44 C18 -1.0(5) . . . . ?
C23 C22 C44 C18 -176.9(3) . . . . ?
C13 O1 B1 N6 -169.6(2) . . . . ?
C13 O1 B1 N2 -51.4(4) . . . . ?
C13 O1 B1 N9 71.4(3) . . . . ?
C23 N6 B1 O1 -97.0(3) . . . . ?
C33 N6 B1 O1 95.4(3) . . . . ?
C23 N6 B1 N2 136.9(3) . . . . ?
C33 N6 B1 N2 -30.7(3) . . . . ?
C23 N6 B1 N9 29.7(3) . . . . ?
C33 N6 B1 N9 -137.8(2) . . . . ?
C14 N2 B1 O1 99.0(3) . . . . ?
C32 N2 B1 O1 -92.3(3) . . . . ?
C14 N2 B1 N6 -138.7(3) . . . . ?
C32 N2 B1 N6 29.9(3) . . . . ?
C14 N2 B1 N9 -30.9(3) . . . . ?
C32 N2 B1 N9 137.8(3) . . . . ?
C24 N9 B1 O1 95.1(3) . . . . ?
C31 N9 B1 O1 -99.5(3) . . . . ?
C24 N9 B1 N6 -27.7(3) . . . . ?
C31 N9 B1 N6 137.7(3) . . . . ?
C24 N9 B1 N2 -135.2(3) . . . . ?
C31 N9 B1 N2 30.2(3) . . . . ?
N8 C38 C46 C37 -150(4) . . . . ?
N8 C38 C46 C6 -26(4) . . . . ?
N8 C38 C46 C36 91(4) . . . . ?
N7 C37 C46 C38 -92(100) . . . . ?
N7 C37 C46 C6 147(100) . . . . ?
N7 C37 C46 C36 31(100) . . . . ?
C5 C6 C46 C38 111.6(6) . . . . ?
C7 C6 C46 C38 -69.5(7) . . . . ?
C5 C6 C46 C37 -129.9(5) . . . . ?
C7 C6 C46 C37 49.0(6) . . . . ?
C5 C6 C46 C36 -11.5(5) . . . . ?
C7 C6 C46 C36 167.4(3) . . . . ?
C39 C36 C46 C38 22.2(9) . . . . ?
C4 C36 C46 C38 -101.7(8) . . . . ?
C39 C36 C46 C37 -95.5(5) . . . . ?
C4 C36 C46 C37 140.6(5) . . . . ?
C39 C36 C46 C6 142.7(4) . . . . ?
C4 C36 C46 C6 18.8(5) . . . . ?

_diffrn_measured_fraction_theta_max .974
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full .974
_refine_diff_density_max         1.261
_refine_diff_density_min         -.454
_refine_diff_density_rms         .063
