# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Timothy Bender'
_publ_contact_author_email       TIM.BENDER@UTORONTO.CA

_publ_section_title              
;
Chloro Boron Subphthalocyanine and its
Derivatives: Dyes, Pigments or Somewhere in Between?
;
loop_
_publ_author_name
'Timothy Bender'
'Alan J Lough'
'Graham E Morse'
'Andrew S. Paton'

# Attachment 'B922199A_Compound_2c_k08355.cif'

data_k08355
_database_code_depnum_ccdc_archive 'CCDC 750024'
#TrackingRef 'B922199A_Compound_2c_k08355.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H40 B2 N12 O2, C6 H12, 2(C6 H5 Cl)'
_chemical_formula_sum            'C91 H62 B2 Cl2 N12 O2'
_chemical_formula_weight         1448.05

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   13.4143(4)
_cell_length_b                   18.7352(9)
_cell_length_c                   27.6286(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.652(2)
_cell_angle_gamma                90.00
_cell_volume                     6943.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    18179
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    0.159
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_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  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18179
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6090
_reflns_number_gt                3750
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'

_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A.,
Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst.
27, 435.

Blessing, R. H. (1995). Acta Cryst. A51, 33-38.

Nonius B.V (1997-2002). Collect. Data collection software, Delft,
The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
Macromolecular Crystallography, Part A edited by C. W. Carter &
R. M. Sweet pp. 307-326. London: Academic press.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0839P)^2^+5.4164P] where P=(Fo^2^+2Fc^2^)/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         6090
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.17820(14) 0.39986(10) 0.33523(7) 0.0327(5) Uani 1 1 d . . .
N1 N 0.09287(17) 0.57636(14) 0.39711(9) 0.0325(6) Uani 1 1 d . . .
N2 N 0.11383(17) 0.45234(13) 0.41357(8) 0.0302(6) Uani 1 1 d . . .
N3 N 0.06187(17) 0.34323(14) 0.44933(9) 0.0354(6) Uani 1 1 d . . .
N4 N 0.01881(17) 0.37067(13) 0.36786(8) 0.0308(6) Uani 1 1 d . . .
N5 N -0.08807(17) 0.41448(14) 0.30576(9) 0.0331(6) Uani 1 1 d . . .
N6 N 0.03842(17) 0.48871(13) 0.33992(8) 0.0299(6) Uani 1 1 d . . .
C1 C 0.1192(2) 0.52277(16) 0.42679(11) 0.0310(7) Uani 1 1 d . . .
C2 C 0.1366(2) 0.52296(17) 0.47886(11) 0.0336(8) Uani 1 1 d . . .
C3 C 0.1552(2) 0.57799(18) 0.51156(11) 0.0386(8) Uani 1 1 d . . .
H3A H 0.1589 0.6262 0.5011 0.046 Uiso 1 1 calc R . .
C4 C 0.1682(2) 0.5604(2) 0.55984(12) 0.0440(9) Uani 1 1 d . . .
H4A H 0.1843 0.5969 0.5825 0.053 Uiso 1 1 calc R . .
C5 C 0.1583(2) 0.48969(19) 0.57613(12) 0.0434(9) Uani 1 1 d . . .
H5A H 0.1667 0.4794 0.6096 0.052 Uiso 1 1 calc R . .
C6 C 0.1364(2) 0.43514(19) 0.54436(11) 0.0382(8) Uani 1 1 d . . .
H6A H 0.1275 0.3877 0.5557 0.046 Uiso 1 1 calc R . .
C7 C 0.1278(2) 0.45118(17) 0.49500(11) 0.0343(8) Uani 1 1 d . . .
C8 C 0.1049(2) 0.40802(17) 0.45247(11) 0.0325(7) Uani 1 1 d . . .
C9 C 0.0142(2) 0.32763(17) 0.40769(10) 0.0315(7) Uani 1 1 d . . .
C10 C -0.0661(2) 0.27705(16) 0.39720(11) 0.0329(7) Uani 1 1 d . . .
C11 C -0.1031(2) 0.21903(17) 0.42321(12) 0.0393(8) Uani 1 1 d . . .
H11A H -0.0731 0.2046 0.4530 0.047 Uiso 1 1 calc R . .
C12 C -0.1848(2) 0.18336(18) 0.40406(12) 0.0425(8) Uani 1 1 d . . .
H12A H -0.2107 0.1433 0.4209 0.051 Uiso 1 1 calc R . .
C13 C -0.2302(2) 0.20459(17) 0.36085(12) 0.0405(8) Uani 1 1 d . . .
H13A H -0.2862 0.1787 0.3489 0.049 Uiso 1 1 calc R . .
C14 C -0.1956(2) 0.26252(17) 0.33500(11) 0.0374(8) Uani 1 1 d . . .
H14A H -0.2276 0.2771 0.3058 0.045 Uiso 1 1 calc R . .
C15 C -0.1126(2) 0.29890(16) 0.35298(11) 0.0324(7) Uani 1 1 d . . .
C16 C -0.0601(2) 0.36261(16) 0.33660(10) 0.0310(7) Uani 1 1 d . . .
C17 C -0.0430(2) 0.47823(16) 0.31007(10) 0.0307(7) Uani 1 1 d . . .
C18 C -0.0785(2) 0.54885(16) 0.29736(10) 0.0305(7) Uani 1 1 d . . .
C19 C -0.1564(2) 0.57172(18) 0.26773(10) 0.0353(8) Uani 1 1 d . . .
H19A H -0.1961 0.5386 0.2499 0.042 Uiso 1 1 calc R . .
C20 C -0.1745(2) 0.64461(18) 0.26498(11) 0.0393(8) Uani 1 1 d . . .
H20A H -0.2264 0.6615 0.2442 0.047 Uiso 1 1 calc R . .
C21 C -0.1188(2) 0.69367(18) 0.29177(12) 0.0418(8) Uani 1 1 d . . .
H21A H -0.1330 0.7432 0.2888 0.050 Uiso 1 1 calc R . .
C22 C -0.0431(2) 0.67144(17) 0.32268(11) 0.0377(8) Uani 1 1 d . . .
H22A H -0.0063 0.7048 0.3417 0.045 Uiso 1 1 calc R . .
C23 C -0.0224(2) 0.59885(16) 0.32509(10) 0.0309(7) Uani 1 1 d . . .
C24 C 0.0467(2) 0.55791(17) 0.35473(11) 0.0320(7) Uani 1 1 d . . .
C25 C 0.2553(2) 0.43782(16) 0.31676(10) 0.0310(7) Uani 1 1 d . . .
C26 C 0.3003(2) 0.41091(16) 0.27539(11) 0.0329(7) Uani 1 1 d . . .
H26A H 0.2756 0.3683 0.2610 0.040 Uiso 1 1 calc R . .
C27 C 0.3807(2) 0.44585(17) 0.25513(11) 0.0353(8) Uani 1 1 d . . .
H27A H 0.4106 0.4266 0.2270 0.042 Uiso 1 1 calc R . .
C28 C 0.4188(2) 0.50883(16) 0.27526(10) 0.0318(7) Uani 1 1 d . . .
C29 C 0.3740(2) 0.53472(17) 0.31649(11) 0.0321(7) Uani 1 1 d . . .
H29A H 0.3987 0.5773 0.3310 0.039 Uiso 1 1 calc R . .
C30 C 0.2931(2) 0.49964(16) 0.33731(11) 0.0321(7) Uani 1 1 d . . .
H30A H 0.2638 0.5184 0.3658 0.039 Uiso 1 1 calc R . .
C31 C 0.5000 0.5530(2) 0.2500 0.0330(10) Uani 1 2 d S . .
C32 C 0.5520(2) 0.60515(17) 0.28480(11) 0.0342(7) Uani 1 1 d . . .
C33 C 0.5344(2) 0.67611(17) 0.27079(11) 0.0371(8) Uani 1 1 d . . .
C34 C 0.5818(2) 0.73173(18) 0.29499(13) 0.0437(9) Uani 1 1 d . . .
H34A H 0.5737 0.7796 0.2843 0.052 Uiso 1 1 calc R . .
C35 C 0.6415(2) 0.7161(2) 0.33523(14) 0.0488(9) Uani 1 1 d . . .
H35A H 0.6741 0.7536 0.3523 0.059 Uiso 1 1 calc R . .
C36 C 0.6535(2) 0.6465(2) 0.35054(13) 0.0464(9) Uani 1 1 d . . .
H36A H 0.6920 0.6370 0.3789 0.056 Uiso 1 1 calc R . .
C37 C 0.6105(2) 0.59020(18) 0.32527(12) 0.0395(8) Uani 1 1 d . . .
H37A H 0.6210 0.5423 0.3355 0.047 Uiso 1 1 calc R . .
B1 B 0.0944(2) 0.42822(19) 0.36225(12) 0.0311(8) Uani 1 1 d . . .
C38 C 0.4078(3) 0.5052(3) 0.47241(16) 0.0763(14) Uani 1 1 d . . .
H38A H 0.3637 0.4864 0.4464 0.092 Uiso 1 1 calc R . .
H38B H 0.3741 0.5467 0.4872 0.092 Uiso 1 1 calc R . .
C39 C 0.5039(3) 0.5290(2) 0.45092(14) 0.0644(11) Uani 1 1 d . . .
H39A H 0.4910 0.5692 0.4284 0.077 Uiso 1 1 calc R . .
H39B H 0.5331 0.4894 0.4321 0.077 Uiso 1 1 calc R . .
C40 C 0.5763(3) 0.5522(3) 0.48935(15) 0.0706(12) Uani 1 1 d . . .
H40A H 0.5513 0.5961 0.5050 0.085 Uiso 1 1 calc R . .
H40B H 0.6410 0.5636 0.4743 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.28603(13) 0.25430(11) 0.45741(7) 0.0580(5) Uani 0.50 1 d P A 1
Cl1A Cl 0.64172(15) 0.38648(12) 0.36571(8) 0.0707(6) Uani 0.50 1 d P A 2
C41 C 0.3944(3) 0.2791(2) 0.43382(15) 0.0597(11) Uani 1 1 d . A 1
H41A H 0.3370 0.2591 0.4484 0.072 Uiso 0.50 1 calc PR A 2
C42 C 0.4875(3) 0.2571(2) 0.44926(12) 0.0518(9) Uani 1 1 d . . .
H42A H 0.4941 0.2221 0.4740 0.062 Uiso 1 1 calc R A 1
C43 C 0.5707(3) 0.2864(2) 0.42837(13) 0.0517(10) Uani 1 1 d . A .
H43A H 0.6358 0.2720 0.4382 0.062 Uiso 1 1 calc R B 1
C44 C 0.5569(3) 0.3379(2) 0.39245(13) 0.0583(10) Uani 1 1 d . A 1
H44 H 0.6134 0.3591 0.3779 0.070 Uiso 0.50 1 calc PR A 1
C45 C 0.4638(4) 0.3584(2) 0.37785(15) 0.0682(12) Uani 1 1 d . . .
H45A H 0.4562 0.3934 0.3532 0.082 Uiso 1 1 calc R A 1
C46 C 0.3823(3) 0.3291(2) 0.39815(16) 0.0667(12) Uani 1 1 d . A .
H46A H 0.3174 0.3431 0.3878 0.080 Uiso 1 1 calc R C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0309(11) 0.0299(12) 0.0376(11) -0.0002(9) 0.0067(9) -0.0001(9)
N1 0.0263(13) 0.0386(16) 0.0328(14) -0.0007(12) 0.0052(11) -0.0021(12)
N2 0.0265(12) 0.0309(15) 0.0332(14) -0.0015(12) 0.0029(11) -0.0017(11)
N3 0.0279(13) 0.0397(16) 0.0386(15) 0.0020(13) 0.0028(12) 0.0025(12)
N4 0.0309(13) 0.0304(14) 0.0312(14) -0.0007(12) 0.0027(11) -0.0019(11)
N5 0.0326(13) 0.0344(16) 0.0323(14) -0.0036(12) 0.0025(11) -0.0022(12)
N6 0.0292(13) 0.0278(15) 0.0326(14) -0.0004(11) 0.0038(11) -0.0020(11)
C1 0.0251(15) 0.0327(19) 0.0354(17) -0.0014(15) 0.0053(13) -0.0040(13)
C2 0.0245(15) 0.041(2) 0.0348(17) -0.0052(15) 0.0037(13) -0.0005(14)
C3 0.0347(17) 0.040(2) 0.0412(19) -0.0055(16) 0.0052(15) 0.0026(15)
C4 0.0397(18) 0.053(2) 0.0394(19) -0.0144(17) 0.0053(15) 0.0008(17)
C5 0.0376(18) 0.057(2) 0.0362(18) -0.0038(18) 0.0070(15) 0.0045(17)
C6 0.0330(17) 0.045(2) 0.0367(18) 0.0011(16) 0.0057(14) -0.0031(15)
C7 0.0248(15) 0.041(2) 0.0369(18) -0.0018(15) 0.0024(13) 0.0012(14)
C8 0.0276(15) 0.0350(18) 0.0349(17) 0.0008(15) 0.0046(13) -0.0009(14)
C9 0.0289(16) 0.0344(18) 0.0315(17) 0.0014(14) 0.0054(13) 0.0001(14)
C10 0.0309(16) 0.0294(17) 0.0384(17) -0.0031(14) 0.0061(14) -0.0011(14)
C11 0.0412(18) 0.036(2) 0.0405(18) 0.0001(15) 0.0045(15) -0.0026(16)
C12 0.0432(19) 0.036(2) 0.049(2) 0.0022(16) 0.0073(16) -0.0095(16)
C13 0.0386(18) 0.037(2) 0.046(2) -0.0024(16) 0.0038(16) -0.0091(16)
C14 0.0340(17) 0.040(2) 0.0378(18) -0.0024(15) 0.0004(14) -0.0040(15)
C15 0.0291(16) 0.0319(18) 0.0361(17) -0.0029(14) 0.0059(14) 0.0012(14)
C16 0.0303(16) 0.0307(18) 0.0322(16) -0.0001(14) 0.0035(14) 0.0012(14)
C17 0.0298(16) 0.0349(19) 0.0274(16) -0.0017(14) 0.0034(13) -0.0016(14)
C18 0.0285(15) 0.0358(18) 0.0272(15) 0.0002(14) 0.0078(13) 0.0006(14)
C19 0.0339(17) 0.042(2) 0.0301(16) -0.0004(15) 0.0045(14) 0.0001(15)
C20 0.0376(18) 0.046(2) 0.0344(17) 0.0064(16) 0.0013(14) 0.0056(16)
C21 0.0429(19) 0.036(2) 0.047(2) 0.0048(16) 0.0039(16) 0.0043(16)
C22 0.0374(17) 0.036(2) 0.0402(18) 0.0002(15) 0.0055(15) -0.0028(15)
C23 0.0302(16) 0.0333(18) 0.0292(16) 0.0017(14) 0.0059(13) -0.0014(14)
C24 0.0287(15) 0.0337(18) 0.0338(17) 0.0012(15) 0.0092(13) -0.0039(14)
C25 0.0279(15) 0.0323(18) 0.0328(16) 0.0040(14) 0.0026(13) -0.0009(14)
C26 0.0326(16) 0.0295(17) 0.0367(17) -0.0043(14) 0.0035(14) -0.0021(14)
C27 0.0370(17) 0.0347(19) 0.0344(17) -0.0011(14) 0.0072(14) 0.0009(15)
C28 0.0319(16) 0.0322(18) 0.0314(16) 0.0004(14) 0.0059(13) 0.0016(14)
C29 0.0296(16) 0.0332(18) 0.0337(16) -0.0037(14) 0.0023(13) 0.0001(14)
C30 0.0303(16) 0.0358(18) 0.0303(16) -0.0021(14) 0.0053(13) 0.0011(14)
C31 0.033(2) 0.032(3) 0.035(2) 0.000 0.0052(19) 0.000
C32 0.0291(16) 0.0339(19) 0.0399(18) -0.0028(15) 0.0119(14) -0.0011(14)
C33 0.0338(17) 0.0334(19) 0.0446(19) -0.0037(15) 0.0159(14) -0.0012(14)
C34 0.0373(18) 0.0316(19) 0.063(2) -0.0081(17) 0.0171(17) -0.0034(16)
C35 0.0387(19) 0.046(2) 0.062(2) -0.0230(19) 0.0113(18) -0.0066(17)
C36 0.0366(18) 0.055(3) 0.047(2) -0.0121(18) 0.0048(16) -0.0025(18)
C37 0.0353(17) 0.038(2) 0.0450(19) -0.0042(16) 0.0080(15) -0.0013(15)
B1 0.0312(18) 0.031(2) 0.0316(18) -0.0027(16) 0.0016(15) -0.0016(16)
C38 0.051(2) 0.109(4) 0.069(3) -0.002(3) -0.015(2) 0.010(3)
C39 0.073(3) 0.068(3) 0.052(2) -0.003(2) 0.003(2) 0.010(2)
C40 0.063(3) 0.081(3) 0.067(3) -0.016(3) 0.012(2) -0.009(2)
Cl1 0.0456(10) 0.0659(13) 0.0626(12) 0.0091(10) 0.0066(9) 0.0021(9)
Cl1A 0.0619(12) 0.0759(15) 0.0742(14) 0.0052(12) 0.0030(11) -0.0015(11)
C41 0.053(2) 0.069(3) 0.057(2) -0.019(2) 0.007(2) -0.001(2)
C41A 0.053(2) 0.069(3) 0.057(2) -0.019(2) 0.007(2) -0.001(2)
C42 0.061(2) 0.054(2) 0.040(2) 0.0053(18) -0.0013(18) 0.000(2)
C43 0.052(2) 0.057(2) 0.046(2) 0.0001(19) -0.0064(18) 0.0095(19)
C44 0.080(3) 0.050(2) 0.045(2) 0.0005(19) -0.001(2) -0.013(2)
C44A 0.080(3) 0.050(2) 0.045(2) 0.0005(19) -0.001(2) -0.013(2)
C45 0.103(4) 0.044(2) 0.056(3) 0.003(2) -0.030(3) 0.002(3)
C46 0.069(3) 0.059(3) 0.071(3) -0.008(2) -0.020(2) 0.020(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.360(3) . ?
O1 B1 1.457(4) . ?
N1 C1 1.341(4) . ?
N1 C24 1.363(4) . ?
N2 C8 1.365(4) . ?
N2 C1 1.371(4) . ?
N2 B1 1.508(4) . ?
N3 C9 1.342(4) . ?
N3 C8 1.347(4) . ?
N4 C9 1.366(4) . ?
N4 C16 1.367(4) . ?
N4 B1 1.490(4) . ?
N5 C17 1.343(4) . ?
N5 C16 1.343(4) . ?
N6 C24 1.364(4) . ?
N6 C17 1.376(4) . ?
N6 B1 1.490(4) . ?
C1 C2 1.455(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.422(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.405(5) . ?
C5 C6 1.377(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.456(4) . ?
C9 C10 1.462(4) . ?
C10 C11 1.397(4) . ?
C10 C15 1.425(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.392(5) . ?
C13 C14 1.382(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.460(4) . ?
C17 C18 1.448(4) . ?
C18 C19 1.388(4) . ?
C18 C23 1.420(4) . ?
C19 C20 1.389(5) . ?
C20 C21 1.392(5) . ?
C21 C22 1.384(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.450(4) . ?
C25 C30 1.383(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.399(4) . ?
C28 C29 1.382(4) . ?
C28 C31 1.541(4) . ?
C29 C30 1.398(4) . ?
C31 C32 1.533(4) 2_655 ?
C31 C32 1.533(4) . ?
C31 C28 1.541(4) 2_655 ?
C32 C37 1.387(4) . ?
C32 C33 1.404(4) . ?
C33 C34 1.388(4) . ?
C33 C33 1.466(6) 2_655 ?
C34 C35 1.393(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.387(5) . ?
C38 C39 1.493(6) . ?
C38 C40 1.521(6) 5_666 ?
C39 C40 1.496(5) . ?
C40 C38 1.521(6) 5_666 ?
Cl1 C41 1.666(4) . ?
C41 C46 1.368(6) . ?
C41 C42 1.378(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.394(5) . ?
C44 C45 1.363(6) . ?
C45 C46 1.350(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
C25 O1 B1 126.6(2) . . ?
C1 N1 C24 116.7(3) . . ?
C8 N2 C1 112.4(2) . . ?
C8 N2 B1 122.9(3) . . ?
C1 N2 B1 123.2(3) . . ?
C9 N3 C8 116.8(3) . . ?
C9 N4 C16 113.7(2) . . ?
C9 N4 B1 123.2(2) . . ?
C16 N4 B1 122.5(2) . . ?
C17 N5 C16 117.7(2) . . ?
C24 N6 C17 112.2(2) . . ?
C24 N6 B1 124.0(2) . . ?
C17 N6 B1 122.2(2) . . ?
N1 C1 N2 123.0(3) . . ?
N1 C1 C2 129.9(3) . . ?
N2 C1 C2 105.9(3) . . ?
C3 C2 C7 120.8(3) . . ?
C3 C2 C1 132.0(3) . . ?
C7 C2 C1 107.1(3) . . ?
C4 C3 C2 118.0(3) . . ?
C3 C4 C5 121.5(3) . . ?
C6 C5 C4 121.0(3) . . ?
C5 C6 C7 118.4(3) . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 C8 132.9(3) . . ?
C2 C7 C8 106.8(3) . . ?
N3 C8 N2 122.6(3) . . ?
N3 C8 C7 129.7(3) . . ?
N2 C8 C7 106.2(3) . . ?
N3 C9 N4 122.5(3) . . ?
N3 C9 C10 130.8(3) . . ?
N4 C9 C10 105.2(2) . . ?
C11 C10 C15 120.7(3) . . ?
C11 C10 C9 131.8(3) . . ?
C15 C10 C9 107.3(3) . . ?
C12 C11 C10 117.6(3) . . ?
C11 C12 C13 121.8(3) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 118.2(3) . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 C16 132.5(3) . . ?
C10 C15 C16 107.0(2) . . ?
N5 C16 N4 122.0(3) . . ?
N5 C16 C15 131.0(3) . . ?
N4 C16 C15 105.5(2) . . ?
N5 C17 N6 122.2(3) . . ?
N5 C17 C18 130.2(3) . . ?
N6 C17 C18 105.7(2) . . ?
C19 C18 C23 120.4(3) . . ?
C19 C18 C17 131.9(3) . . ?
C23 C18 C17 107.5(2) . . ?
C18 C19 C20 117.7(3) . . ?
C19 C20 C21 121.8(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 117.9(3) . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 C24 132.1(3) . . ?
C18 C23 C24 106.7(3) . . ?
N1 C24 N6 122.3(3) . . ?
N1 C24 C23 129.2(3) . . ?
N6 C24 C23 106.5(3) . . ?
O1 C25 C30 124.1(3) . . ?
O1 C25 C26 117.2(3) . . ?
C30 C25 C26 118.7(3) . . ?
C27 C26 C25 120.5(3) . . ?
C26 C27 C28 121.4(3) . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C31 120.1(3) . . ?
C27 C28 C31 122.0(3) . . ?
C28 C29 C30 121.4(3) . . ?
C25 C30 C29 120.5(3) . . ?
C32 C31 C32 100.8(3) 2_655 . ?
C32 C31 C28 107.92(15) 2_655 . ?
C32 C31 C28 112.15(16) . . ?
C32 C31 C28 112.15(16) 2_655 2_655 ?
C32 C31 C28 107.92(15) . 2_655 ?
C28 C31 C28 115.0(4) . 2_655 ?
C37 C32 C33 120.3(3) . . ?
C37 C32 C31 128.8(3) . . ?
C33 C32 C31 110.9(3) . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 C33 131.2(2) . 2_655 ?
C32 C33 C33 108.57(18) . 2_655 ?
C33 C34 C35 118.8(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 121.2(3) . . ?
C36 C37 C32 118.7(3) . . ?
O1 B1 N4 108.6(3) . . ?
O1 B1 N6 117.0(3) . . ?
N4 B1 N6 104.7(2) . . ?
O1 B1 N2 117.7(2) . . ?
N4 B1 N2 103.3(2) . . ?
N6 B1 N2 104.0(2) . . ?
C39 C38 C40 111.9(3) . 5_666 ?
C38 C39 C40 111.2(3) . . ?
C39 C40 C38 111.9(4) . 5_666 ?
C46 C41 C42 121.9(4) . . ?
C46 C41 Cl1 112.1(3) . . ?
C42 C41 Cl1 125.9(4) . . ?
C43 C42 C41 119.1(4) . . ?
C42 C43 C44 118.2(3) . . ?
C45 C44 C43 121.3(4) . . ?
C46 C45 C44 120.4(4) . . ?
C45 C46 C41 119.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.057