Supplementary Material (ESI) for Organic & Biomolecular Chemistry
  This journal is (c) The Royal Society of Chemistry 2007

# Attachment 'Revised_crystal_data_of_4.cif' 

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Dennis Ng'
_publ_contact_author_address     
;
Department of Chemistry
The Chinese University of Hong Kong
Shatin N.T.
Hong Kong
Hong Kong
CHINA
;

_publ_contact_author_email       DKPN@CUHK.EDU.HK

_publ_section_title              
;
Synthesis, Photophysical Properties and in vitro
Photodynamic Activity of Axially Substituted Subphthalocyanines
;
loop_
_publ_author_name
'Dennis Ng'
'Elaine Y. M. Chan'
'Wing-Ping Fong.'
'Xiong-Jie Jiang.'
'Hu Xu.'

data_xh6
_database_code_depnum_ccdc_archive 'CCDC 658016'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 B Cl3 N6 O4'
_chemical_formula_weight         725.80

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'
Cl Cl 0.1484 0.1585 '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                   8.8675(12)
_cell_length_b                   12.5714(17)
_cell_length_c                   16.873(2)
_cell_angle_alpha                77.372(3)
_cell_angle_beta                 85.404(3)
_cell_angle_gamma                69.451(2)
_cell_volume                     1718.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    911
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.76

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.792107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9303
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5993
_reflns_number_gt                4490
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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^)+(0.0997P)^2^+1.9290P] 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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5993
_refine_ls_number_parameters     461
_refine_ls_number_restraints     9*
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#* Due to the presence of the disordered atom C31 and C31,
#9 restraints as described below are imposed to make reasonable
#bond lengths:
#(1) The bond distances between O2-C31, O2-C31', O3-C32, O3-C33,
#O4-C34 and O4-C35 are restrained to 1.42 with an estimated standard
#deviation 0.01.
#(2) The bond distances between C31-C32, C31'-C32 and C33-C34
#are restrained to 1.52 with an estimated standard deviation 0.01.

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 0.7862(4) 0.2052(3) 0.1742(2) 0.0426(8) Uani 1 1 d . . .
Cl1 Cl -0.1188(2) 0.07546(12) 0.72080(9) 0.1095(6) Uani 1 1 d . . .
Cl2 Cl -0.34452(19) 0.26095(18) 0.78669(12) 0.1313(7) Uani 1 1 d . . .
Cl3 Cl -0.4435(2) 0.18609(17) 0.65640(14) 0.1363(7) Uani 1 1 d . . .
O1 O 0.7772(3) 0.10395(19) 0.23108(14) 0.0484(6) Uani 1 1 d . . .
O2 O 0.2856(5) 0.1619(3) 0.4598(2) 0.1075(14) Uani 1 1 d D . .
O3 O 0.0088(5) 0.2772(4) 0.5583(3) 0.1266(16) Uani 1 1 d D A .
O4 O -0.3024(3) 0.4370(2) 0.57288(18) 0.0693(8) Uani 1 1 d D . .
N1 N 0.8349(3) 0.2885(2) 0.20914(16) 0.0432(6) Uani 1 1 d . . .
N2 N 0.5720(3) 0.4308(2) 0.20368(16) 0.0453(7) Uani 1 1 d . . .
N3 N 0.6349(3) 0.2811(2) 0.12868(16) 0.0416(6) Uani 1 1 d . . .
N4 N 0.7147(3) 0.2068(2) 0.00833(17) 0.0460(7) Uani 1 1 d . . .
N5 N 0.9077(3) 0.1733(2) 0.10955(16) 0.0431(6) Uani 1 1 d . . .
N6 N 1.1074(3) 0.2221(2) 0.16488(18) 0.0483(7) Uani 1 1 d . . .
C1 C 0.9907(4) 0.2848(3) 0.2093(2) 0.0461(8) Uani 1 1 d . . .
C2 C 0.9864(4) 0.3802(3) 0.2459(2) 0.0494(8) Uani 1 1 d . . .
C3 C 1.1062(5) 0.4203(3) 0.2626(2) 0.0583(9) Uani 1 1 d . . .
H3A H 1.2145 0.3788 0.2557 0.070 Uiso 1 1 calc R . .
C4 C 1.0595(6) 0.5227(4) 0.2895(3) 0.0698(11) Uani 1 1 d . . .
H4B H 1.1382 0.5494 0.3022 0.084 Uiso 1 1 calc R . .
C5 C 0.8985(6) 0.5878(4) 0.2982(3) 0.0706(12) Uani 1 1 d . . .
H5A H 0.8716 0.6577 0.3152 0.085 Uiso 1 1 calc R . .
C6 C 0.7782(5) 0.5503(3) 0.2819(2) 0.0603(10) Uani 1 1 d . . .
H6B H 0.6704 0.5940 0.2878 0.072 Uiso 1 1 calc R . .
C7 C 0.8214(4) 0.4453(3) 0.2565(2) 0.0489(8) Uani 1 1 d . . .
C8 C 0.7267(4) 0.3882(3) 0.22796(19) 0.0448(8) Uani 1 1 d . . .
C9 C 0.5322(4) 0.3808(3) 0.1502(2) 0.0430(7) Uani 1 1 d . . .
C10 C 0.4030(4) 0.4271(3) 0.0911(2) 0.0448(8) Uani 1 1 d . . .
C11 C 0.2635(4) 0.5249(3) 0.0830(2) 0.0511(8) Uani 1 1 d . . .
H11A H 0.2375 0.5727 0.1207 0.061 Uiso 1 1 calc R . .
C12 C 0.1658(4) 0.5483(3) 0.0173(2) 0.0574(10) Uani 1 1 d . . .
H12A H 0.0698 0.6111 0.0119 0.069 Uiso 1 1 calc R . .
C13 C 0.2072(4) 0.4804(3) -0.0411(2) 0.0591(10) Uani 1 1 d . . .
H13A H 0.1378 0.4983 -0.0843 0.071 Uiso 1 1 calc R . .
C14 C 0.3488(4) 0.3870(3) -0.0366(2) 0.0509(8) Uani 1 1 d . . .
H14A H 0.3784 0.3444 -0.0775 0.061 Uiso 1 1 calc R . .
C15 C 0.4462(4) 0.3587(3) 0.0312(2) 0.0449(8) Uani 1 1 d . . .
C16 C 0.6025(4) 0.2699(3) 0.0541(2) 0.0432(7) Uani 1 1 d . . .
C17 C 0.8671(4) 0.1668(3) 0.0345(2) 0.0447(8) Uani 1 1 d . . .
C18 C 1.0172(4) 0.1385(3) -0.0114(2) 0.0485(8) Uani 1 1 d . . .
C19 C 1.0515(5) 0.1198(3) -0.0903(2) 0.0582(9) Uani 1 1 d . . .
H19A H 0.9724 0.1183 -0.1226 0.070 Uiso 1 1 calc R . .
C20 C 1.2062(5) 0.1034(4) -0.1189(3) 0.0690(11) Uani 1 1 d . . .
H20A H 1.2317 0.0902 -0.1712 0.083 Uiso 1 1 calc R . .
C21 C 1.3248(5) 0.1061(4) -0.0713(3) 0.0693(11) Uani 1 1 d . . .
H21A H 1.4283 0.0940 -0.0925 0.083 Uiso 1 1 calc R . .
C22 C 1.2935(5) 0.1262(3) 0.0065(3) 0.0579(9) Uani 1 1 d . . .
H22A H 1.3734 0.1294 0.0375 0.069 Uiso 1 1 calc R . .
C23 C 1.1379(4) 0.1418(3) 0.0371(2) 0.0490(8) Uani 1 1 d . . .
C24 C 1.0614(4) 0.1733(3) 0.1121(2) 0.0456(8) Uani 1 1 d . . .
C25 C 0.6554(4) 0.1198(3) 0.2884(2) 0.0455(8) Uani 1 1 d . . .
C26 C 0.6788(5) 0.1403(3) 0.3631(2) 0.0595(10) Uani 1 1 d . A .
H26A H 0.7767 0.1450 0.3748 0.071 Uiso 1 1 calc R . .
C27 C 0.5554(6) 0.1539(4) 0.4205(2) 0.0698(12) Uani 1 1 d . . .
H27A H 0.5713 0.1678 0.4706 0.084 Uiso 1 1 calc R A .
C28 C 0.4104(5) 0.1469(3) 0.4039(2) 0.0621(10) Uani 1 1 d . A .
C29 C 0.3883(5) 0.1253(3) 0.3297(3) 0.0632(10) Uani 1 1 d . . .
H29A H 0.2910 0.1194 0.3183 0.076 Uiso 1 1 calc R A .
C30 C 0.5097(5) 0.1124(3) 0.2725(2) 0.0561(9) Uani 1 1 d . A .
H30A H 0.4933 0.0985 0.2225 0.067 Uiso 1 1 calc R . .
C31 C 0.1536(11) 0.1358(9) 0.4626(6) 0.100(4) Uani 0.50 1 d PD A 1
C31' C 0.2816(11) 0.1611(9) 0.5399(5) 0.090(3) Uani 0.50 1 d PD A 2
C32 C 0.1010(10) 0.1581(5) 0.5540(6) 0.246(7) Uani 1 1 d D . .
C33 C -0.0966(8) 0.3303(6) 0.4936(4) 0.124(2) Uani 1 1 d D . .
H33A H -0.1629 0.2843 0.4903 0.149 Uiso 1 1 calc R A .
H33B H -0.0369 0.3375 0.4431 0.149 Uiso 1 1 calc R . .
C34 C -0.2002(6) 0.4480(4) 0.5070(3) 0.0824(13) Uani 1 1 d D A .
H34A H -0.1329 0.4899 0.5173 0.099 Uiso 1 1 calc R . .
H34B H -0.2634 0.4917 0.4587 0.099 Uiso 1 1 calc R . .
C35 C -0.4082(6) 0.5461(4) 0.5854(4) 0.0895(15) Uani 1 1 d D . .
H35A H -0.4766 0.5351 0.6312 0.134 Uiso 1 1 calc R . .
H35B H -0.4731 0.5863 0.5379 0.134 Uiso 1 1 calc R . .
H35C H -0.3467 0.5912 0.5956 0.134 Uiso 1 1 calc R . .
C36 C -0.2838(6) 0.2045(4) 0.6997(3) 0.0782(13) Uani 1 1 d . . .
H36A H -0.2484 0.2608 0.6602 0.094 Uiso 1 1 calc R . .

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
B1 0.042(2) 0.0384(18) 0.045(2) -0.0092(15) -0.0040(16) -0.0100(16)
Cl1 0.1158(11) 0.0779(8) 0.0910(9) -0.0085(7) 0.0098(8) 0.0130(8)
Cl2 0.0868(10) 0.1636(16) 0.1413(14) -0.0960(13) -0.0090(9) 0.0004(10)
Cl3 0.1344(15) 0.1222(13) 0.1658(17) -0.0647(13) -0.0405(13) -0.0307(11)
O1 0.0490(13) 0.0393(12) 0.0509(13) -0.0066(10) 0.0014(10) -0.0095(10)
O2 0.123(3) 0.086(2) 0.075(2) -0.0164(18) 0.046(2) 0.002(2)
O3 0.098(3) 0.095(3) 0.161(4) -0.037(3) 0.038(3) -0.003(2)
O4 0.0663(18) 0.0631(17) 0.0730(18) -0.0134(14) 0.0087(14) -0.0178(14)
N1 0.0432(15) 0.0424(14) 0.0419(14) -0.0089(11) -0.0044(11) -0.0109(12)
N2 0.0432(15) 0.0431(15) 0.0459(15) -0.0110(12) 0.0010(12) -0.0095(12)
N3 0.0405(14) 0.0387(14) 0.0443(15) -0.0080(11) -0.0033(11) -0.0118(11)
N4 0.0471(16) 0.0430(15) 0.0512(16) -0.0149(12) -0.0034(13) -0.0158(13)
N5 0.0417(15) 0.0373(14) 0.0488(16) -0.0106(11) -0.0031(12) -0.0100(11)
N6 0.0426(15) 0.0458(15) 0.0526(16) -0.0099(13) -0.0087(13) -0.0085(12)
C1 0.0441(18) 0.0463(18) 0.0447(18) -0.0058(14) -0.0098(14) -0.0114(15)
C2 0.058(2) 0.0507(19) 0.0390(17) -0.0073(14) -0.0097(15) -0.0174(17)
C3 0.060(2) 0.066(2) 0.056(2) -0.0107(18) -0.0123(18) -0.0275(19)
C4 0.084(3) 0.073(3) 0.067(3) -0.016(2) -0.015(2) -0.040(2)
C5 0.088(3) 0.064(2) 0.070(3) -0.026(2) -0.011(2) -0.028(2)
C6 0.071(3) 0.056(2) 0.055(2) -0.0209(18) -0.0048(18) -0.0165(19)
C7 0.057(2) 0.0513(19) 0.0368(17) -0.0095(14) -0.0048(15) -0.0156(16)
C8 0.0480(19) 0.0440(17) 0.0401(17) -0.0104(14) -0.0001(14) -0.0119(15)
C9 0.0410(17) 0.0401(17) 0.0451(18) -0.0066(14) 0.0004(14) -0.0119(14)
C10 0.0393(17) 0.0448(18) 0.0507(19) -0.0063(14) 0.0002(14) -0.0169(14)
C11 0.0427(19) 0.0428(18) 0.063(2) -0.0048(16) 0.0001(16) -0.0128(15)
C12 0.0409(19) 0.049(2) 0.072(3) 0.0057(18) -0.0052(17) -0.0132(16)
C13 0.047(2) 0.063(2) 0.063(2) 0.0092(19) -0.0144(17) -0.0237(18)
C14 0.049(2) 0.057(2) 0.050(2) -0.0043(16) -0.0064(16) -0.0254(17)
C15 0.0407(17) 0.0464(18) 0.0493(19) -0.0041(15) -0.0022(14) -0.0202(15)
C16 0.0460(18) 0.0411(17) 0.0464(18) -0.0079(14) -0.0045(14) -0.0195(14)
C17 0.0508(19) 0.0360(16) 0.0486(19) -0.0116(14) -0.0023(15) -0.0141(14)
C18 0.052(2) 0.0368(17) 0.054(2) -0.0133(15) 0.0036(16) -0.0108(15)
C19 0.066(2) 0.048(2) 0.060(2) -0.0205(17) 0.0034(19) -0.0129(18)
C20 0.077(3) 0.059(2) 0.069(3) -0.028(2) 0.020(2) -0.017(2)
C21 0.061(2) 0.060(2) 0.081(3) -0.023(2) 0.021(2) -0.013(2)
C22 0.047(2) 0.047(2) 0.076(3) -0.0181(18) 0.0055(18) -0.0102(16)
C23 0.0488(19) 0.0345(16) 0.059(2) -0.0112(15) 0.0008(16) -0.0077(14)
C24 0.0407(18) 0.0381(16) 0.0528(19) -0.0086(14) -0.0048(14) -0.0067(14)
C25 0.0500(19) 0.0341(16) 0.0462(18) -0.0048(13) -0.0006(15) -0.0088(14)
C26 0.064(2) 0.059(2) 0.054(2) -0.0080(17) -0.0105(18) -0.0182(19)
C27 0.092(3) 0.066(3) 0.044(2) -0.0155(18) -0.001(2) -0.015(2)
C28 0.066(3) 0.051(2) 0.056(2) -0.0099(17) 0.0104(19) -0.0081(18)
C29 0.053(2) 0.061(2) 0.073(3) -0.016(2) 0.0064(19) -0.0166(18)
C30 0.060(2) 0.056(2) 0.054(2) -0.0167(17) -0.0005(17) -0.0188(18)
C31 0.075(7) 0.091(7) 0.106(8) -0.004(6) 0.055(6) -0.014(6)
C31' 0.093(7) 0.086(7) 0.075(6) -0.011(5) -0.009(5) -0.012(6)
C32 0.223(10) 0.080(4) 0.308(13) 0.016(6) 0.212(10) 0.023(5)
C33 0.117(5) 0.168(7) 0.086(4) -0.062(4) 0.041(4) -0.034(5)
C34 0.078(3) 0.095(3) 0.066(3) -0.002(2) 0.003(2) -0.029(3)
C35 0.071(3) 0.074(3) 0.110(4) -0.025(3) -0.010(3) -0.003(2)
C36 0.086(3) 0.057(2) 0.080(3) -0.013(2) -0.007(2) -0.009(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
B1 O1 1.440(4) . ?
B1 N5 1.487(5) . ?
B1 N3 1.499(4) . ?
B1 N1 1.502(5) . ?
Cl1 C36 1.750(5) . ?
Cl2 C36 1.734(5) . ?
Cl3 C36 1.750(5) . ?
O1 C25 1.381(4) . ?
O2 C31 1.318(8) . ?
O2 C31' 1.345(8) . ?
O2 C28 1.383(5) . ?
O3 C33 1.384(6) . ?
O3 C32 1.447(6) . ?
O4 C34 1.391(5) . ?
O4 C35 1.413(5) . ?
N1 C1 1.366(4) . ?
N1 C8 1.369(4) . ?
N2 C9 1.337(4) . ?
N2 C8 1.347(4) . ?
N3 C16 1.361(4) . ?
N3 C9 1.369(4) . ?
N4 C17 1.340(4) . ?
N4 C16 1.343(4) . ?
N5 C24 1.367(4) . ?
N5 C17 1.371(4) . ?
N6 C24 1.344(4) . ?
N6 C1 1.347(4) . ?
C1 C2 1.453(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.423(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.375(6) . ?
C6 C7 1.393(5) . ?
C7 C8 1.445(5) . ?
C9 C10 1.453(5) . ?
C10 C11 1.395(5) . ?
C10 C15 1.411(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.387(6) . ?
C13 C14 1.379(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.459(5) . ?
C17 C18 1.457(5) . ?
C18 C19 1.393(5) . ?
C18 C23 1.416(5) . ?
C19 C20 1.377(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.397(5) . ?
C23 C24 1.452(5) . ?
C25 C30 1.379(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.392(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.380(6) . ?
C29 C30 1.378(5) . ?
C31 C32 1.629(9) . ?
C31' C32 1.612(9) . ?
C33 C34 1.498(7) . ?

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 N5 111.4(3) . . ?
O1 B1 N3 116.3(3) . . ?
N5 B1 N3 104.3(3) . . ?
O1 B1 N1 115.7(3) . . ?
N5 B1 N1 104.3(3) . . ?
N3 B1 N1 103.5(3) . . ?
C25 O1 B1 117.6(2) . . ?
C31 O2 C31' 93.4(6) . . ?
C31 O2 C28 129.9(5) . . ?
C31' O2 C28 131.9(6) . . ?
C33 O3 C32 111.1(7) . . ?
C34 O4 C35 111.9(4) . . ?
C1 N1 C8 112.8(3) . . ?
C1 N1 B1 122.7(3) . . ?
C8 N1 B1 123.1(3) . . ?
C9 N2 C8 116.9(3) . . ?
C16 N3 C9 113.0(3) . . ?
C16 N3 B1 122.7(3) . . ?
C9 N3 B1 123.2(3) . . ?
C17 N4 C16 116.7(3) . . ?
C24 N5 C17 112.8(3) . . ?
C24 N5 B1 123.1(3) . . ?
C17 N5 B1 122.6(3) . . ?
C24 N6 C1 117.1(3) . . ?
N6 C1 N1 122.5(3) . . ?
N6 C1 C2 129.7(3) . . ?
N1 C1 C2 105.8(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 132.6(4) . . ?
C7 C2 C1 107.0(3) . . ?
C4 C3 C2 118.0(4) . . ?
C3 C4 C5 122.1(4) . . ?
C6 C5 C4 121.0(4) . . ?
C5 C6 C7 118.5(4) . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 C8 131.9(3) . . ?
C2 C7 C8 107.4(3) . . ?
N2 C8 N1 122.6(3) . . ?
N2 C8 C7 129.6(3) . . ?
N1 C8 C7 105.9(3) . . ?
N2 C9 N3 122.7(3) . . ?
N2 C9 C10 130.2(3) . . ?
N3 C9 C10 105.5(3) . . ?
C11 C10 C15 120.7(3) . . ?
C11 C10 C9 131.6(3) . . ?
C15 C10 C9 107.4(3) . . ?
C12 C11 C10 117.7(4) . . ?
C11 C12 C13 121.5(3) . . ?
C14 C13 C12 121.6(3) . . ?
C13 C14 C15 117.8(4) . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 C16 132.3(3) . . ?
C10 C15 C16 107.2(3) . . ?
N4 C16 N3 122.8(3) . . ?
N4 C16 C15 129.9(3) . . ?
N3 C16 C15 105.6(3) . . ?
N4 C17 N5 122.9(3) . . ?
N4 C17 C18 129.7(3) . . ?
N5 C17 C18 105.6(3) . . ?
C19 C18 C23 120.7(3) . . ?
C19 C18 C17 131.9(3) . . ?
C23 C18 C17 107.2(3) . . ?
C20 C19 C18 118.0(4) . . ?
C19 C20 C21 121.5(4) . . ?
C22 C21 C20 121.8(4) . . ?
C21 C22 C23 117.8(4) . . ?
C22 C23 C18 120.3(3) . . ?
C22 C23 C24 132.1(3) . . ?
C18 C23 C24 107.3(3) . . ?
N6 C24 N5 122.6(3) . . ?
N6 C24 C23 129.6(3) . . ?
N5 C24 C23 105.8(3) . . ?
C30 C25 O1 120.1(3) . . ?
C30 C25 C26 119.1(3) . . ?
O1 C25 C26 120.8(3) . . ?
C25 C26 C27 119.8(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 O2 121.4(4) . . ?
C29 C28 O2 119.3(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C25 120.8(4) . . ?
O2 C31 C32 95.6(6) . . ?
O2 C31' C32 95.3(6) . . ?
O3 C32 C31' 102.2(7) . . ?
O3 C32 C31 114.9(7) . . ?
C31' C32 C31 73.5(5) . . ?
O3 C33 C34 108.1(5) . . ?
O4 C34 C33 109.9(4) . . ?
Cl2 C36 Cl3 111.4(3) . . ?
Cl2 C36 Cl1 110.3(3) . . ?
Cl3 C36 Cl1 112.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.057