# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_20141224smh_0m-sr
_database_code_depnum_ccdc_archive 'CCDC 1401329'
_audit_update_record             
;
2015-05-17 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        spc-azo-spc
_chemical_name_common            
Subphthalocynaine-Azobenzene-Subphthalocynaine
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H32 B2 N14 O2'
_chemical_formula_weight         1002.62

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                   10.671(3)
_cell_length_b                   11.787(3)
_cell_length_c                   12.167(3)
_cell_angle_alpha                90.260(4)
_cell_angle_beta                 94.290(5)
_cell_angle_gamma                105.427(4)
_cell_volume                     1470.6(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    904
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      19.94

_exptl_crystal_description       cuboid
_exptl_crystal_colour            golden
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_T_max  0.9843
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10648
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.2285
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5145
_reflns_number_gt                2199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.500 0.500 435 175 ' '
_platon_squeeze_details          
;
;

_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)+(0.0000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5145
_refine_ls_number_parameters     256
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1265
_refine_ls_wR_factor_ref         0.2973
_refine_ls_wR_factor_gt          0.2664
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3187(4) 0.1446(3) -0.0019(3) 0.051 Uani 1 1 d . . .
C1 C 0.2275(3) 0.2492(3) 0.1435(3) 0.067 Uani 1 1 d . . .
C2 C 0.1077(3) 0.2594(3) 0.1726(3) 0.060 Uani 1 1 d . . .
C3 C 0.0659(4) 0.3167(3) 0.2507(3) 0.0756(13) Uani 1 1 d . . .
H3 H 0.1253 0.3560 0.3073 0.091 Uiso 1 1 calc R . .
C4 C -0.0601(4) 0.3194(4) 0.2503(3) 0.0883(14) Uani 1 1 d . . .
H4 H -0.0855 0.3607 0.3060 0.106 Uiso 1 1 calc R . .
C5 C -0.1470(4) 0.2643(4) 0.1721(3) 0.0851(13) Uani 1 1 d . . .
H5 H -0.2335 0.2655 0.1749 0.102 Uiso 1 1 calc R . .
C6 C -0.1130(3) 0.2042(3) 0.0849(3) 0.0682(12) Uani 1 1 d . . .
H6 H -0.1742 0.1690 0.0279 0.082 Uiso 1 1 calc R . .
C7 C 0.0159(3) 0.1987(3) 0.0863(2) 0.0541(10) Uani 1 1 d . . .
C8 C 0.0824(3) 0.1496(3) 0.0098(2) 0.0540(10) Uani 1 1 d . . .
C9 C 0.1499(3) 0.1228(3) -0.1610(3) 0.0565(10) Uani 1 1 d . . .
C10 C 0.1625(3) 0.1379(3) -0.2803(2) 0.070 Uani 1 1 d . . .
C11 C 0.0584(4) 0.1205(4) -0.3666(3) 0.085 Uani 1 1 d . . .
H11 H -0.0295 0.0916 -0.3551 0.102 Uiso 1 1 calc R . .
C12 C 0.1054(5) 0.1526(4) -0.4709(3) 0.107 Uani 1 1 d . . .
H12 H 0.0440 0.1454 -0.5307 0.129 Uiso 1 1 calc R . .
C13 C 0.2326(4) 0.1927(4) -0.4903(3) 0.100 Uani 1 1 d . . .
H13 H 0.2569 0.2101 -0.5615 0.120 Uiso 1 1 calc R . .
C14 C 0.3222(4) 0.2069(4) -0.4054(3) 0.0879(14) Uani 1 1 d . . .
H14 H 0.4097 0.2350 -0.4186 0.105 Uiso 1 1 calc R . .
C15 C 0.2907(3) 0.1819(3) -0.2995(3) 0.0661(12) Uani 1 1 d . . .
C16 C 0.3656(3) 0.1925(3) -0.1924(3) 0.0590(10) Uani 1 1 d . . .
C17 C 0.5180(3) 0.2910(3) -0.0570(3) 0.0700(12) Uani 1 1 d . . .
C18 C 0.6150(3) 0.3820(3) -0.0054(3) 0.079 Uani 1 1 d . . .
C19 C 0.7300(4) 0.4571(4) -0.0293(4) 0.117 Uani 1 1 d . . .
H19 H 0.7555 0.4507 -0.1000 0.140 Uiso 1 1 calc R . .
C20 C 0.8126(4) 0.5415(4) 0.0400(4) 0.116 Uani 1 1 d . . .
H20 H 0.8956 0.5827 0.0226 0.139 Uiso 1 1 calc R . .
C21 C 0.7610(5) 0.5603(4) 0.1396(5) 0.140 Uani 1 1 d . . .
H21 H 0.8088 0.6214 0.1866 0.168 Uiso 1 1 calc R . .
C22 C 0.6483(4) 0.4954(3) 0.1695(4) 0.102 Uani 1 1 d . . .
H22 H 0.6206 0.5129 0.2366 0.123 Uiso 1 1 calc R . .
C23 C 0.5692(3) 0.4022(3) 0.1055(3) 0.075 Uani 1 1 d . . .
C24 C 0.4501(3) 0.3209(3) 0.1143(3) 0.0656(11) Uani 1 1 d . . .
C25 C 0.3824(3) 0.0250(3) 0.1420(2) 0.0602(10) Uani 1 1 d . . .
C26 C 0.5134(3) 0.0553(3) 0.1692(3) 0.0596(11) Uani 1 1 d . . .
H26 H 0.5714 0.0787 0.1150 0.072 Uiso 1 1 calc R . .
C27 C 0.5597(4) 0.0510(3) 0.2788(3) 0.0800(13) Uani 1 1 d D . .
H27 H 0.6491 0.0721 0.2978 0.096 Uiso 1 1 calc R . .
C28 C 0.4777(3) 0.0172(3) 0.3564(2) 0.075 Uani 1 1 d D . .
C29 C 0.3443(4) -0.0241(4) 0.3297(3) 0.089 Uani 1 1 d D . .
H29 H 0.2891 -0.0563 0.3838 0.107 Uiso 1 1 calc R . .
C30 C 0.2907(3) -0.0169(3) 0.2162(3) 0.0739(13) Uani 1 1 d . . .
H30 H 0.2016 -0.0388 0.1958 0.089 Uiso 1 1 calc R . .
N1 N 0.2101(2) 0.1747(2) 0.0558(2) 0.0573(8) Uani 1 1 d . . .
N2 N 0.0549(2) 0.1195(2) -0.0969(2) 0.0548(8) Uani 1 1 d . . .
N3 N 0.2814(2) 0.1474(2) -0.1188(2) 0.0512(8) Uani 1 1 d . . .
N4 N 0.4890(3) 0.2604(3) -0.1651(2) 0.0766(10) Uani 1 1 d . . .
N5 N 0.4290(3) 0.2476(2) 0.0210(2) 0.0593(8) Uani 1 1 d . . .
N6 N 0.3570(3) 0.3230(2) 0.1777(2) 0.0620(9) Uani 1 1 d . . .
N7 N 0.5406(3) 0.0170(3) 0.4719(3) 0.101 Uani 1 1 d D . .
O1 O 0.3395(2) 0.03408(19) 0.03232(15) 0.0546(6) 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
B1 O1 1.437(4) . ?
B1 N3 1.451(4) . ?
B1 N5 1.458(4) . ?
B1 N1 1.516(5) . ?
C1 N1 1.349(4) . ?
C1 C2 1.386(5) . ?
C1 N6 1.453(4) . ?
C2 C3 1.332(5) . ?
C2 C7 1.429(4) . ?
C3 C4 1.354(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.316(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.420(5) . ?
C8 N2 1.334(4) . ?
C8 N1 1.389(4) . ?
C9 N2 1.318(4) . ?
C9 N3 1.411(4) . ?
C9 C10 1.474(4) . ?
C10 C15 1.366(5) . ?
C10 C11 1.444(5) . ?
C11 C12 1.414(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.333(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.463(4) . ?
C16 N3 1.328(4) . ?
C16 N4 1.363(4) . ?
C17 N4 1.352(5) . ?
C17 C18 1.387(5) . ?
C17 N5 1.395(4) . ?
C18 C19 1.361(5) . ?
C18 C23 1.507(6) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.320(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(5) . ?
C24 N6 1.307(5) . ?
C24 N5 1.391(4) . ?
C25 C26 1.361(4) . ?
C25 C30 1.377(5) . ?
C25 O1 1.393(3) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.325(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(5) . ?
C28 N7 1.512(4) . ?
C29 C30 1.467(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N7 N7 1.134(6) 2_656 ?

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 B1 N3 113.6(3) . . ?
O1 B1 N5 115.8(3) . . ?
N3 B1 N5 105.5(3) . . ?
O1 B1 N1 112.2(3) . . ?
N3 B1 N1 105.2(3) . . ?
N5 B1 N1 103.5(3) . . ?
N1 C1 C2 109.8(3) . . ?
N1 C1 N6 119.9(3) . . ?
C2 C1 N6 128.8(3) . . ?
C3 C2 C1 136.2(3) . . ?
C3 C2 C7 118.6(3) . . ?
C1 C2 C7 104.9(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C8 131.7(3) . . ?
C6 C7 C2 119.0(3) . . ?
C8 C7 C2 109.0(3) . . ?
N2 C8 N1 120.2(3) . . ?
N2 C8 C7 132.1(3) . . ?
N1 C8 C7 104.6(2) . . ?
N2 C9 N3 122.0(3) . . ?
N2 C9 C10 133.8(3) . . ?
N3 C9 C10 102.0(3) . . ?
C15 C10 C11 122.6(3) . . ?
C15 C10 C9 109.9(3) . . ?
C11 C10 C9 127.3(3) . . ?
C12 C11 C10 112.2(4) . . ?
C12 C11 H11 123.9 . . ?
C10 C11 H11 123.9 . . ?
C13 C12 C11 125.2(4) . . ?
C13 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 122.7(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C10 C15 C14 118.8(3) . . ?
C10 C15 C16 106.7(3) . . ?
C14 C15 C16 134.5(3) . . ?
N3 C16 N4 123.6(3) . . ?
N3 C16 C15 106.8(3) . . ?
N4 C16 C15 127.7(3) . . ?
N4 C17 C18 130.7(3) . . ?
N4 C17 N5 121.1(3) . . ?
C18 C17 N5 106.7(3) . . ?
C19 C18 C17 138.2(4) . . ?
C19 C18 C23 115.5(4) . . ?
C17 C18 C23 106.2(3) . . ?
C18 C19 C20 126.8(5) . . ?
C18 C19 H19 116.6 . . ?
C20 C19 H19 116.6 . . ?
C21 C20 C19 114.4(4) . . ?
C21 C20 H20 122.8 . . ?
C19 C20 H20 122.8 . . ?
C22 C21 C20 123.3(5) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C23 123.1(5) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 136.1(4) . . ?
C22 C23 C18 116.2(3) . . ?
C24 C23 C18 107.6(3) . . ?
N6 C24 N5 122.2(3) . . ?
N6 C24 C23 129.9(3) . . ?
N5 C24 C23 106.0(3) . . ?
C26 C25 C30 123.8(3) . . ?
C26 C25 O1 117.9(3) . . ?
C30 C25 O1 118.4(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 N7 115.3(3) . . ?
C29 C28 N7 123.4(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 114.8(3) . . ?
C25 C30 H30 122.6 . . ?
C29 C30 H30 122.6 . . ?
C1 N1 C8 110.5(3) . . ?
C1 N1 B1 125.2(3) . . ?
C8 N1 B1 122.9(3) . . ?
C8 N2 C9 120.1(3) . . ?
C16 N3 C9 113.5(3) . . ?
C16 N3 B1 123.2(3) . . ?
C9 N3 B1 122.3(3) . . ?
C17 N4 C16 115.7(3) . . ?
C24 N5 C17 112.3(3) . . ?
C24 N5 B1 125.4(3) . . ?
C17 N5 B1 122.0(3) . . ?
C24 N6 C1 117.0(3) . . ?
N7 N7 C28 107.3(4) 2_656 . ?
C25 O1 B1 117.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.6(4) . . . . ?
N6 C1 C2 C3 -15.8(7) . . . . ?
N1 C1 C2 C7 -8.1(4) . . . . ?
N6 C1 C2 C7 157.5(3) . . . . ?
C1 C2 C3 C4 172.3(4) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C4 C5 C6 C7 3.4(6) . . . . ?
C5 C6 C7 C8 -177.1(4) . . . . ?
C5 C6 C7 C2 -3.3(5) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
C1 C2 C7 C6 -172.9(3) . . . . ?
C3 C2 C7 C8 177.0(3) . . . . ?
C1 C2 C7 C8 2.3(4) . . . . ?
C6 C7 C8 N2 19.0(6) . . . . ?
C2 C7 C8 N2 -155.3(3) . . . . ?
C6 C7 C8 N1 178.4(3) . . . . ?
C2 C7 C8 N1 4.1(4) . . . . ?
N2 C9 C10 C15 155.4(4) . . . . ?
N3 C9 C10 C15 -7.2(4) . . . . ?
N2 C9 C10 C11 -19.4(7) . . . . ?
N3 C9 C10 C11 178.0(4) . . . . ?
C15 C10 C11 C12 0.8(6) . . . . ?
C9 C10 C11 C12 175.0(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C11 C10 C15 C14 -2.2(6) . . . . ?
C9 C10 C15 C14 -177.3(3) . . . . ?
C11 C10 C15 C16 177.1(4) . . . . ?
C9 C10 C15 C16 2.0(4) . . . . ?
C13 C14 C15 C10 1.6(6) . . . . ?
C13 C14 C15 C16 -177.4(4) . . . . ?
C10 C15 C16 N3 4.4(4) . . . . ?
C14 C15 C16 N3 -176.5(4) . . . . ?
C10 C15 C16 N4 -160.1(4) . . . . ?
C14 C15 C16 N4 19.0(7) . . . . ?
N4 C17 C18 C19 -17.7(8) . . . . ?
N5 C17 C18 C19 176.6(5) . . . . ?
N4 C17 C18 C23 158.0(4) . . . . ?
N5 C17 C18 C23 -7.6(4) . . . . ?
C17 C18 C19 C20 -178.5(5) . . . . ?
C23 C18 C19 C20 6.0(7) . . . . ?
C18 C19 C20 C21 -9.3(7) . . . . ?
C19 C20 C21 C22 6.2(8) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 -180.0(5) . . . . ?
C21 C22 C23 C18 -3.4(6) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C17 C18 C23 C22 -176.2(3) . . . . ?
C19 C18 C23 C24 178.2(4) . . . . ?
C17 C18 C23 C24 1.4(4) . . . . ?
C22 C23 C24 N6 18.1(8) . . . . ?
C18 C23 C24 N6 -158.7(4) . . . . ?
C22 C23 C24 N5 -177.8(4) . . . . ?
C18 C23 C24 N5 5.5(4) . . . . ?
C30 C25 C26 C27 -3.8(6) . . . . ?
O1 C25 C26 C27 177.9(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 5.4(6) . . . . ?
C26 C27 C28 N7 -179.7(3) . . . . ?
C27 C28 C29 C30 -7.7(6) . . . . ?
N7 C28 C29 C30 177.8(4) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
O1 C25 C30 C29 179.7(3) . . . . ?
C28 C29 C30 C25 4.2(6) . . . . ?
C2 C1 N1 C8 11.3(4) . . . . ?
N6 C1 N1 C8 -155.8(3) . . . . ?
C2 C1 N1 B1 177.9(3) . . . . ?
N6 C1 N1 B1 10.8(5) . . . . ?
N2 C8 N1 C1 153.1(3) . . . . ?
C7 C8 N1 C1 -9.3(4) . . . . ?
N2 C8 N1 B1 -13.8(5) . . . . ?
C7 C8 N1 B1 -176.2(3) . . . . ?
O1 B1 N1 C1 99.6(4) . . . . ?
N3 B1 N1 C1 -136.4(3) . . . . ?
N5 B1 N1 C1 -25.9(4) . . . . ?
O1 B1 N1 C8 -95.4(3) . . . . ?
N3 B1 N1 C8 28.6(4) . . . . ?
N5 B1 N1 C8 139.1(3) . . . . ?
N1 C8 N2 C9 -5.5(5) . . . . ?
C7 C8 N2 C9 151.3(3) . . . . ?
N3 C9 N2 C8 5.7(5) . . . . ?
C10 C9 N2 C8 -154.1(4) . . . . ?
N4 C16 N3 C9 155.7(3) . . . . ?
C15 C16 N3 C9 -9.6(4) . . . . ?
N4 C16 N3 B1 -13.1(5) . . . . ?
C15 C16 N3 B1 -178.5(3) . . . . ?
N2 C9 N3 C16 -154.8(3) . . . . ?
C10 C9 N3 C16 10.5(4) . . . . ?
N2 C9 N3 B1 14.2(5) . . . . ?
C10 C9 N3 B1 179.4(3) . . . . ?
O1 B1 N3 C16 -97.3(4) . . . . ?
N5 B1 N3 C16 30.5(4) . . . . ?
N1 B1 N3 C16 139.6(3) . . . . ?
O1 B1 N3 C9 94.8(4) . . . . ?
N5 B1 N3 C9 -137.3(3) . . . . ?
N1 B1 N3 C9 -28.3(4) . . . . ?
C18 C17 N4 C16 -159.4(4) . . . . ?
N5 C17 N4 C16 4.5(5) . . . . ?
N3 C16 N4 C17 -6.9(5) . . . . ?
C15 C16 N4 C17 155.2(4) . . . . ?
N6 C24 N5 C17 154.9(3) . . . . ?
C23 C24 N5 C17 -10.8(4) . . . . ?
N6 C24 N5 B1 -18.0(5) . . . . ?
C23 C24 N5 B1 176.3(3) . . . . ?
N4 C17 N5 C24 -155.6(3) . . . . ?
C18 C17 N5 C24 11.8(4) . . . . ?
N4 C17 N5 B1 17.6(5) . . . . ?
C18 C17 N5 B1 -175.1(3) . . . . ?
O1 B1 N5 C24 -93.7(4) . . . . ?
N3 B1 N5 C24 139.8(3) . . . . ?
N1 B1 N5 C24 29.5(4) . . . . ?
O1 B1 N5 C17 94.1(4) . . . . ?
N3 B1 N5 C17 -32.4(4) . . . . ?
N1 B1 N5 C17 -142.7(3) . . . . ?
N5 C24 N6 C1 -3.0(5) . . . . ?
C23 C24 N6 C1 158.9(4) . . . . ?
N1 C1 N6 C24 6.1(5) . . . . ?
C2 C1 N6 C24 -158.3(4) . . . . ?
C27 C28 N7 N7 -177.8(5) . . . 2_656 ?
C29 C28 N7 N7 -3.0(7) . . . 2_656 ?
C26 C25 O1 B1 -88.9(4) . . . . ?
C30 C25 O1 B1 92.7(4) . . . . ?
N3 B1 O1 C25 176.6(3) . . . . ?
N5 B1 O1 C25 54.3(4) . . . . ?
N1 B1 O1 C25 -64.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.092
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/methanol'
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
