# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1031193'
_audit_update_record             
;
2014-10-27 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N1,N2-bis(diphenylboranyl)-3,6-di(1H-pyrazol-1-yl)1,2-diaminobenzen
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C36H30B2N6
_chemical_formula_sum            C39H36B2N6O
_chemical_formula_weight         626.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.9203(9)
_cell_length_b                   12.3994(10)
_cell_length_c                   13.6076(12)
_cell_angle_alpha                94.079(3)
_cell_angle_beta                 99.826(3)
_cell_angle_gamma                110.183(3)
_cell_volume                     1687.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19876
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5897
_reflns_number_gt                3103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_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)+(0.0564P)²+0.4305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5897
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3479(2) 0.25757(18) 0.65089(16) 0.0437(6) Uani 1 1 d . . .
H1A H 0.4263 0.2663 0.6833 0.052 Uiso 1 1 calc R . .
N2 N 0.4064(2) 0.05192(18) 0.66846(16) 0.0409(6) Uani 1 1 d . . .
H2B H 0.4720 0.1138 0.6977 0.049 Uiso 1 1 calc R . .
N3 N 0.2104(2) 0.35488(19) 0.56417(17) 0.0427(6) Uani 1 1 d . . .
N4 N 0.1443(2) 0.25650(19) 0.49673(16) 0.0392(6) Uani 1 1 d . . .
N5 N 0.3701(2) -0.14553(19) 0.59895(16) 0.0406(6) Uani 1 1 d . . .
N6 N 0.2934(2) -0.13068(18) 0.51486(16) 0.0386(6) Uani 1 1 d . . .
B1 B 0.2940(3) 0.3517(3) 0.6723(2) 0.0425(9) Uani 1 1 d . . .
B2 B 0.3944(3) -0.0641(3) 0.7039(2) 0.0390(8) Uani 1 1 d . . .
C1 C 0.4149(3) 0.4749(2) 0.7056(2) 0.0442(7) Uani 1 1 d . . .
C2 C 0.5101(3) 0.5121(3) 0.6473(3) 0.0600(9) Uani 1 1 d . . .
H2A H 0.4983 0.4673 0.5862 0.072 Uiso 1 1 calc R . .
C3 C 0.6218(4) 0.6128(4) 0.6758(4) 0.0809(12) Uani 1 1 d . . .
H3A H 0.6843 0.6341 0.6353 0.097 Uiso 1 1 calc R . .
C4 C 0.6387(4) 0.6803(3) 0.7640(4) 0.0865(14) Uani 1 1 d . . .
H4A H 0.7131 0.7484 0.7838 0.104 Uiso 1 1 calc R . .
C5 C 0.5477(5) 0.6489(3) 0.8236(3) 0.0862(13) Uani 1 1 d . . .
H5A H 0.5597 0.6954 0.8838 0.103 Uiso 1 1 calc R . .
C6 C 0.4374(3) 0.5477(3) 0.7942(3) 0.0632(10) Uani 1 1 d . . .
H6A H 0.3758 0.5275 0.8356 0.076 Uiso 1 1 calc R . .
C7 C 0.1918(3) 0.3216(2) 0.7486(2) 0.0457(8) Uani 1 1 d . . .
C8 C 0.0782(4) 0.3479(3) 0.7403(3) 0.0763(11) Uani 1 1 d . . .
H8A H 0.0552 0.3829 0.6855 0.092 Uiso 1 1 calc R . .
C9 C -0.0039(4) 0.3246(4) 0.8099(3) 0.0973(15) Uani 1 1 d . . .
H9A H -0.0805 0.3429 0.8007 0.117 Uiso 1 1 calc R . .
C10 C 0.0284(5) 0.2750(4) 0.8914(3) 0.0945(15) Uani 1 1 d . . .
H10A H -0.0253 0.2600 0.9388 0.113 Uiso 1 1 calc R . .
C11 C 0.1395(6) 0.2475(4) 0.9033(3) 0.0967(14) Uani 1 1 d . . .
H11A H 0.1624 0.2137 0.9590 0.116 Uiso 1 1 calc R . .
C12 C 0.2188(4) 0.2699(3) 0.8324(3) 0.0758(11) Uani 1 1 d . . .
H12A H 0.2937 0.2493 0.8415 0.091 Uiso 1 1 calc R . .
C13 C 0.2627(3) -0.1218(3) 0.75054(19) 0.0417(7) Uani 1 1 d . . .
C14 C 0.1891(3) -0.0581(3) 0.7802(2) 0.0537(9) Uani 1 1 d . . .
H14A H 0.2130 0.0192 0.7703 0.064 Uiso 1 1 calc R . .
C15 C 0.0799(4) -0.1075(4) 0.8247(3) 0.0775(12) Uani 1 1 d . . .
H15A H 0.0318 -0.0633 0.8432 0.093 Uiso 1 1 calc R . .
C16 C 0.0441(4) -0.2209(5) 0.8409(3) 0.0882(15) Uani 1 1 d . . .
H16A H -0.0282 -0.2537 0.8707 0.106 Uiso 1 1 calc R . .
C17 C 0.1145(4) -0.2860(4) 0.8134(3) 0.0796(12) Uani 1 1 d . . .
H17A H 0.0901 -0.3630 0.8245 0.096 Uiso 1 1 calc R . .
C18 C 0.2218(3) -0.2374(3) 0.7689(2) 0.0562(9) Uani 1 1 d . . .
H18A H 0.2685 -0.2830 0.7505 0.067 Uiso 1 1 calc R . .
C19 C 0.5316(3) -0.0536(2) 0.7760(2) 0.0365(7) Uani 1 1 d . . .
C20 C 0.6506(3) -0.0230(2) 0.7418(2) 0.0462(8) Uani 1 1 d . . .
H20A H 0.6482 -0.0162 0.6739 0.055 Uiso 1 1 calc R . .
C21 C 0.7712(3) -0.0027(3) 0.8044(2) 0.0569(9) Uani 1 1 d . . .
H21A H 0.8483 0.0165 0.7785 0.068 Uiso 1 1 calc R . .
C22 C 0.7783(3) -0.0104(3) 0.9050(2) 0.0579(9) Uani 1 1 d . . .
H22A H 0.8603 0.0050 0.9477 0.069 Uiso 1 1 calc R . .
C23 C 0.6639(3) -0.0411(3) 0.9423(2) 0.0567(9) Uani 1 1 d . . .
H23A H 0.6677 -0.0479 1.0102 0.068 Uiso 1 1 calc R . .
C24 C 0.5422(3) -0.0619(2) 0.8780(2) 0.0469(8) Uani 1 1 d . . .
H24A H 0.4653 -0.0822 0.9042 0.056 Uiso 1 1 calc R . .
C25 C 0.0623(3) 0.2791(3) 0.4224(2) 0.0531(8) Uani 1 1 d . . .
H25A H 0.0061 0.2265 0.3671 0.064 Uiso 1 1 calc R . .
C26 C 0.0754(3) 0.3926(3) 0.4420(2) 0.0612(9) Uani 1 1 d . . .
H26A H 0.0306 0.4318 0.4035 0.073 Uiso 1 1 calc R . .
C27 C 0.1687(3) 0.4367(3) 0.5305(2) 0.0534(8) Uani 1 1 d . . .
H27A H 0.1983 0.5129 0.5621 0.064 Uiso 1 1 calc R . .
C28 C 0.1411(3) -0.0391(2) 0.43956(19) 0.0404(7) Uani 1 1 d . . .
H28A H 0.0951 -0.1053 0.3927 0.049 Uiso 1 1 calc R . .
C29 C 0.1068(3) 0.0564(2) 0.43500(19) 0.0395(7) Uani 1 1 d . . .
H29A H 0.0369 0.0558 0.3849 0.047 Uiso 1 1 calc R . .
C30 C 0.1765(3) 0.1545(2) 0.50520(19) 0.0346(6) Uani 1 1 d . . .
C31 C 0.2800(3) 0.1595(2) 0.58341(19) 0.0358(7) Uani 1 1 d . . .
C32 C 0.3130(3) 0.0585(2) 0.59000(19) 0.0352(7) Uani 1 1 d . . .
C33 C 0.2463(3) -0.0363(2) 0.51569(19) 0.0362(7) Uani 1 1 d . . .
C34 C 0.4071(3) -0.2330(3) 0.5719(2) 0.0522(8) Uani 1 1 d . . .
H34A H 0.4598 -0.2624 0.6149 0.063 Uiso 1 1 calc R . .
C35 C 0.3557(3) -0.2738(3) 0.4708(2) 0.0574(9) Uani 1 1 d . . .
H35A H 0.3670 -0.3343 0.4335 0.069 Uiso 1 1 calc R . .
C36 C 0.2851(3) -0.2077(2) 0.4365(2) 0.0510(8) Uani 1 1 d . . .
H36A H 0.2392 -0.2145 0.3708 0.061 Uiso 1 1 calc R . .
O01 O 0.6351(3) 0.3019(2) 0.7811(2) 0.0939(9) Uani 1 1 d . . .
C01 C 0.6176(7) 0.2642(5) 0.9429(4) 0.182(3) Uani 1 1 d . . .
H01B H 0.5600 0.1885 0.9090 0.273 Uiso 1 1 calc R . .
H01C H 0.5691 0.2970 0.9805 0.273 Uiso 1 1 calc R . .
H01D H 0.6921 0.2581 0.9879 0.273 Uiso 1 1 calc R . .
C02 C 0.6656(4) 0.3385(4) 0.8689(3) 0.0752(11) Uani 1 1 d . . .
C03 C 0.7550(6) 0.4607(4) 0.9060(4) 0.154(2) Uani 1 1 d . . .
H03B H 0.7774 0.5004 0.8498 0.231 Uiso 1 1 calc R . .
H03C H 0.8351 0.4621 0.9491 0.231 Uiso 1 1 calc R . .
H03D H 0.7104 0.4987 0.9431 0.231 Uiso 1 1 calc R . .


_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 C31 1.364(3) . ?
N1 B1 1.509(4) . ?
N1 H1A 0.8600 . ?
N2 C32 1.372(3) . ?
N2 B2 1.519(4) . ?
N2 H2B 0.8600 . ?
N3 C27 1.327(3) . ?
N3 N4 1.363(3) . ?
N3 B1 1.604(4) . ?
N4 C25 1.345(3) . ?
N4 C30 1.431(3) . ?
N5 C34 1.331(3) . ?
N5 N6 1.361(3) . ?
N5 B2 1.616(4) . ?
N6 C36 1.349(3) . ?
N6 C33 1.433(3) . ?
B1 C1 1.609(4) . ?
B1 C7 1.622(5) . ?
B2 C19 1.603(4) . ?
B2 C13 1.628(4) . ?
C1 C6 1.385(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.360(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(4) . ?
C7 C12 1.385(4) . ?
C8 C9 1.391(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.359(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.357(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(4) . ?
C13 C18 1.401(4) . ?
C14 C15 1.399(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.387(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.371(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.371(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.366(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.361(4) . ?
C28 C33 1.398(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.395(3) . ?
C31 C32 1.422(3) . ?
C32 C33 1.386(3) . ?
C34 C35 1.381(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.361(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
O01 C02 1.194(4) . ?
C01 C02 1.455(6) . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C01 H01D 0.9600 . ?
C02 C03 1.486(6) . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C03 H03D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 N1 B1 124.1(2) . . ?
C31 N1 H1A 117.9 . . ?
B1 N1 H1A 117.9 . . ?
C32 N2 B2 120.3(2) . . ?
C32 N2 H2B 119.8 . . ?
B2 N2 H2B 119.8 . . ?
C27 N3 N4 107.0(2) . . ?
C27 N3 B1 130.3(2) . . ?
N4 N3 B1 121.3(2) . . ?
C25 N4 N3 108.8(2) . . ?
C25 N4 C30 129.5(2) . . ?
N3 N4 C30 121.3(2) . . ?
C34 N5 N6 106.5(2) . . ?
C34 N5 B2 134.2(2) . . ?
N6 N5 B2 119.3(2) . . ?
C36 N6 N5 109.6(2) . . ?
C36 N6 C33 129.2(2) . . ?
N5 N6 C33 120.9(2) . . ?
N1 B1 N3 103.1(2) . . ?
N1 B1 C1 109.9(3) . . ?
N3 B1 C1 107.8(2) . . ?
N1 B1 C7 113.5(2) . . ?
N3 B1 C7 107.6(2) . . ?
C1 B1 C7 114.1(2) . . ?
N2 B2 C19 110.0(2) . . ?
N2 B2 N5 101.7(2) . . ?
C19 B2 N5 110.4(2) . . ?
N2 B2 C13 113.9(2) . . ?
C19 B2 C13 114.2(2) . . ?
N5 B2 C13 105.8(2) . . ?
C6 C1 C2 115.2(3) . . ?
C6 C1 B1 124.4(3) . . ?
C2 C1 B1 120.4(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 122.6(4) . . ?
C5 C6 H6A 118.7 . . ?
C1 C6 H6A 118.7 . . ?
C8 C7 C12 114.7(3) . . ?
C8 C7 B1 125.1(3) . . ?
C12 C7 B1 120.2(3) . . ?
C7 C8 C9 123.2(4) . . ?
C7 C8 H8A 118.4 . . ?
C9 C8 H8A 118.4 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 123.1(4) . . ?
C11 C12 H12A 118.4 . . ?
C7 C12 H12A 118.4 . . ?
C14 C13 C18 116.0(3) . . ?
C14 C13 B2 122.4(3) . . ?
C18 C13 B2 121.5(3) . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 122.3(4) . . ?
C17 C18 H18A 118.8 . . ?
C13 C18 H18A 118.8 . . ?
C24 C19 C20 115.9(3) . . ?
C24 C19 B2 122.4(3) . . ?
C20 C19 B2 121.4(2) . . ?
C21 C20 C19 122.5(3) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C19 C24 C23 122.2(3) . . ?
C19 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
N4 C25 C26 108.4(3) . . ?
N4 C25 H25A 125.8 . . ?
C26 C25 H25A 125.8 . . ?
C25 C26 C27 105.7(3) . . ?
C25 C26 H26A 127.1 . . ?
C27 C26 H26A 127.1 . . ?
N3 C27 C26 110.1(3) . . ?
N3 C27 H27A 125.0 . . ?
C26 C27 H27A 125.0 . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 H28A 120.4 . . ?
C33 C28 H28A 120.4 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 122.6(2) . . ?
C29 C30 N4 119.4(2) . . ?
C31 C30 N4 118.0(2) . . ?
N1 C31 C30 121.4(2) . . ?
N1 C31 C32 121.0(2) . . ?
C30 C31 C32 117.6(2) . . ?
N2 C32 C33 119.7(2) . . ?
N2 C32 C31 121.8(2) . . ?
C33 C32 C31 118.4(2) . . ?
C32 C33 C28 122.3(2) . . ?
C32 C33 N6 117.8(2) . . ?
C28 C33 N6 119.8(2) . . ?
N5 C34 C35 110.0(3) . . ?
N5 C34 H34A 125.0 . . ?
C35 C34 H34A 125.0 . . ?
C36 C35 C34 106.1(3) . . ?
C36 C35 H35A 126.9 . . ?
C34 C35 H35A 126.9 . . ?
N6 C36 C35 107.8(3) . . ?
N6 C36 H36A 126.1 . . ?
C35 C36 H36A 126.1 . . ?
C02 C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C02 C01 H01D 109.5 . . ?
H01B C01 H01D 109.5 . . ?
H01C C01 H01D 109.5 . . ?
O01 C02 C01 120.9(4) . . ?
O01 C02 C03 121.1(4) . . ?
C01 C02 C03 118.0(4) . . ?
C02 C03 H03B 109.5 . . ?
C02 C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
C02 C03 H03D 109.5 . . ?
H03B C03 H03D 109.5 . . ?
H03C C03 H03D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N3 N4 C25 -0.2(3) . . . . ?
B1 N3 N4 C25 167.8(2) . . . . ?
C27 N3 N4 C30 173.4(2) . . . . ?
B1 N3 N4 C30 -18.5(4) . . . . ?
C34 N5 N6 C36 -0.8(3) . . . . ?
B2 N5 N6 C36 -179.4(2) . . . . ?
C34 N5 N6 C33 -174.6(2) . . . . ?
B2 N5 N6 C33 6.7(3) . . . . ?
C31 N1 B1 N3 -35.7(3) . . . . ?
C31 N1 B1 C1 -150.5(2) . . . . ?
C31 N1 B1 C7 80.4(3) . . . . ?
C27 N3 B1 N1 -161.2(3) . . . . ?
N4 N3 B1 N1 33.8(3) . . . . ?
C27 N3 B1 C1 -44.9(4) . . . . ?
N4 N3 B1 C1 150.1(2) . . . . ?
C27 N3 B1 C7 78.5(4) . . . . ?
N4 N3 B1 C7 -86.4(3) . . . . ?
C32 N2 B2 C19 166.1(2) . . . . ?
C32 N2 B2 N5 49.1(3) . . . . ?
C32 N2 B2 C13 -64.3(3) . . . . ?
C34 N5 B2 N2 144.3(3) . . . . ?
N6 N5 B2 N2 -37.5(3) . . . . ?
C34 N5 B2 C19 27.5(4) . . . . ?
N6 N5 B2 C19 -154.3(2) . . . . ?
C34 N5 B2 C13 -96.5(4) . . . . ?
N6 N5 B2 C13 81.7(3) . . . . ?
N1 B1 C1 C6 -125.0(3) . . . . ?
N3 B1 C1 C6 123.2(3) . . . . ?
C7 B1 C1 C6 3.8(4) . . . . ?
N1 B1 C1 C2 51.2(3) . . . . ?
N3 B1 C1 C2 -60.5(3) . . . . ?
C7 B1 C1 C2 -179.9(3) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
B1 C1 C2 C3 -174.9(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
B1 C1 C6 C5 175.3(3) . . . . ?
N1 B1 C7 C8 -141.5(3) . . . . ?
N3 B1 C7 C8 -28.0(4) . . . . ?
C1 B1 C7 C8 91.5(4) . . . . ?
N1 B1 C7 C12 41.5(4) . . . . ?
N3 B1 C7 C12 155.0(3) . . . . ?
C1 B1 C7 C12 -85.5(3) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
B1 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 1.0(7) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
B1 C7 C12 C11 176.5(3) . . . . ?
N2 B2 C13 C14 -16.5(4) . . . . ?
C19 B2 C13 C14 111.0(3) . . . . ?
N5 B2 C13 C14 -127.4(3) . . . . ?
N2 B2 C13 C18 167.5(2) . . . . ?
C19 B2 C13 C18 -65.0(3) . . . . ?
N5 B2 C13 C18 56.7(3) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
B2 C13 C14 C15 -176.8(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
B2 C13 C18 C17 176.5(3) . . . . ?
N2 B2 C19 C24 112.4(3) . . . . ?
N5 B2 C19 C24 -136.1(3) . . . . ?
C13 B2 C19 C24 -17.0(4) . . . . ?
N2 B2 C19 C20 -60.6(3) . . . . ?
N5 B2 C19 C20 50.9(3) . . . . ?
C13 B2 C19 C20 170.0(2) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
B2 C19 C20 C21 173.6(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
B2 C19 C24 C23 -173.3(3) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
N3 N4 C25 C26 0.0(3) . . . . ?
C30 N4 C25 C26 -172.9(3) . . . . ?
N4 C25 C26 C27 0.2(4) . . . . ?
N4 N3 C27 C26 0.4(3) . . . . ?
B1 N3 C27 C26 -166.2(3) . . . . ?
C25 C26 C27 N3 -0.4(4) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C28 C29 C30 N4 176.8(2) . . . . ?
C25 N4 C30 C29 -7.8(4) . . . . ?
N3 N4 C30 C29 -180.0(2) . . . . ?
C25 N4 C30 C31 170.7(3) . . . . ?
N3 N4 C30 C31 -1.5(4) . . . . ?
B1 N1 C31 C30 21.8(4) . . . . ?
B1 N1 C31 C32 -158.6(3) . . . . ?
C29 C30 C31 N1 179.3(2) . . . . ?
N4 C30 C31 N1 0.9(4) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
N4 C30 C31 C32 -178.8(2) . . . . ?
B2 N2 C32 C33 -28.9(4) . . . . ?
B2 N2 C32 C31 149.7(3) . . . . ?
N1 C31 C32 N2 5.3(4) . . . . ?
C30 C31 C32 N2 -175.0(2) . . . . ?
N1 C31 C32 C33 -176.0(2) . . . . ?
C30 C31 C32 C33 3.6(4) . . . . ?
N2 C32 C33 C28 173.5(2) . . . . ?
C31 C32 C33 C28 -5.2(4) . . . . ?
N2 C32 C33 N6 -10.2(4) . . . . ?
C31 C32 C33 N6 171.1(2) . . . . ?
C29 C28 C33 C32 3.3(4) . . . . ?
C29 C28 C33 N6 -172.9(2) . . . . ?
C36 N6 C33 C32 -152.0(3) . . . . ?
N5 N6 C33 C32 20.6(4) . . . . ?
C36 N6 C33 C28 24.4(4) . . . . ?
N5 N6 C33 C28 -163.1(2) . . . . ?
N6 N5 C34 C35 0.5(3) . . . . ?
B2 N5 C34 C35 178.9(3) . . . . ?
N5 C34 C35 C36 -0.1(4) . . . . ?
N5 N6 C36 C35 0.7(3) . . . . ?
C33 N6 C36 C35 173.9(3) . . . . ?
C34 C35 C36 N6 -0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.041
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexnae/dichloromethane'
_exptl_crystal_preparation       Luminescent
