# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge     ?
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

_publ_requested_journal       'Organic & Biomolecular Chemistry'

loop_
_publ_author_name
'Michael D. Threadgill'
'Christophe Frixa'
'Mary F. Mahon'
'Andrew S. Thompson'

_publ_contact_author_name     	'Dr Michael D. Threadgill'  
_publ_contact_author_address 
;
Dr Michael D. Threadgill
Department of Pharmacy & Pharmacology
University of Bath
Claverton Down
Bath
BA2 7AY
UNITED KINGDOM
;

_publ_contact_author_email       'M.D.THREADGILL@BATH.AC.UK'

_publ_section_title
;
Synthesis of meso-substituted porphyrins carrying
carboranes and oligo(ethylene glycol) units for potential applications
in boron neutron capture therapy
;

data_h01pharm1

_database_code_CSD	195567


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C48 H48 B20 N6 O4'
_chemical_formula_weight          989.12

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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P21/n

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

_cell_length_a                    14.5870(2)
_cell_length_b                    7.00000(10)
_cell_length_c                    27.8680(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.0470(11)
_cell_angle_gamma                 90.00
_cell_volume                      2748.01(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       12
_cell_measurement_theta_max       18

_exptl_crystal_description        Tabloid
_exptl_crystal_colour             v_dark_red
_exptl_crystal_size_max           0.13
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.195
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1020
_exptl_absorpt_coefficient_mu     0.070
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   0.9913
_exptl_absorpt_correction_T_max   0.9948
_exptl_absorpt_process_details    ?                                                          
_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150(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   KappaCCD
_diffrn_measurement_method        KappaCCD
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             36917
_diffrn_reflns_av_R_equivalents   0.0687
_diffrn_reflns_av_sigmaI/netI     0.0449
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          3.60
_diffrn_reflns_theta_max          26.00
_reflns_number_total              5373
_reflns_number_gt                 3976
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction      'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEX (P.McArdle, 1995)'
_computing_publication_material   'SHELXL-97/2 (Sheldrick,1997)'

_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^)+(0.1490P)^2^+2.2807P] 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     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.022(4)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          5373
_refine_ls_number_parameters      396
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1002
_refine_ls_R_factor_gt            0.0757
_refine_ls_wR_factor_ref          0.2490
_refine_ls_wR_factor_gt           0.2287
_refine_ls_goodness_of_fit_ref    1.019
_refine_ls_restrained_S_all       1.019
_refine_ls_shift/su_max           0.007
_refine_ls_shift/su_mean          0.001

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.09435(16) 0.2274(3) 0.02253(8) 0.0315(5) Uani 1 1 d D . .
H1 H 0.057(2) 0.122(4) 0.0162(13) 0.055(10) Uiso 1 1 d D . .
N2 N -0.08023(16) 0.1029(3) 0.04337(8) 0.0323(5) Uani 1 1 d . . .
N3 N 0.5519(3) 0.2452(6) 0.01799(16) 0.0507(10) Uani 0.70 1 d P A 1
O1 O 0.5538(3) 0.1890(6) 0.06007(14) 0.0630(10) Uani 0.70 1 d P A 1
O2 O 0.6242(3) 0.2893(6) 0.00563(15) 0.0678(11) Uani 0.70 1 d P A 1
N3A N 0.3416(10) 0.4867(15) -0.1499(4) 0.063(3) Uani 0.30 1 d P B 2
O1A O 0.2631(9) 0.4873(19) -0.1758(4) 0.096(4) Uani 0.30 1 d P B 2
O2A O 0.4111(8) 0.5595(18) -0.1575(4) 0.094(4) Uani 0.30 1 d P B 2
B1 B 0.0092(3) 0.4078(6) 0.28459(14) 0.0495(9) Uani 1 1 d . . .
H1A H -0.0630 0.3631 0.2622 0.059 Uiso 1 1 calc R C 1
B2 B 0.1154(3) 0.3039(5) 0.27642(12) 0.0443(9) Uani 1 1 d . I .
H2 H 0.1130 0.1883 0.2483 0.053 Uiso 1 1 calc R D 1
B3 B 0.1546(3) 0.6856(5) 0.30481(12) 0.0429(8) Uani 1 1 d . . .
H3 H 0.1784 0.8293 0.2951 0.051 Uiso 1 1 calc R E 1
B4 B 0.2046(3) 0.4791(6) 0.28812(13) 0.0489(9) Uani 1 1 d . I .
H4 H 0.2614 0.4818 0.2677 0.059 Uiso 1 1 calc R F 1
B5 B 0.2272(3) 0.5483(7) 0.35149(14) 0.0593(11) Uani 1 1 d . I .
H5 H 0.2991 0.5954 0.3735 0.071 Uiso 1 1 calc R . .
B6 B 0.1228(4) 0.6533(6) 0.35988(13) 0.0571(11) Uani 1 1 d . I .
H6 H 0.1254 0.7709 0.3874 0.068 Uiso 1 1 calc R G 1
B7 B 0.0312(4) 0.4784(6) 0.34787(15) 0.0587(11) Uani 1 1 d . I .
H7 H -0.0270 0.4798 0.3674 0.070 Uiso 1 1 calc R H 1
B8 B 0.0816(4) 0.2626(6) 0.33204(15) 0.0592(12) Uani 1 1 d . I .
H8 H 0.0572 0.1190 0.3415 0.071 Uiso 1 1 calc R . .
B9 B 0.2018(3) 0.3066(6) 0.33376(13) 0.0556(11) Uani 1 1 d . . .
H9 H 0.2572 0.1924 0.3441 0.067 Uiso 1 1 calc R I .
B10 B 0.1505(4) 0.4142(6) 0.37837(14) 0.0581(11) Uani 1 1 d . I .
H10 H 0.1715 0.3712 0.4184 0.070 Uiso 1 1 calc R . .
C1 C 0.0855(2) 0.3718(4) 0.05466(9) 0.0314(6) Uani 1 1 d . I .
C2 C 0.1604(2) 0.5038(4) 0.05604(10) 0.0370(7) Uani 1 1 d . . .
H2A H 0.1717 0.6185 0.0749 0.044 Uiso 1 1 calc R . .
C3 C 0.2126(2) 0.4381(4) 0.02595(10) 0.0395(7) Uani 1 1 d . . .
H3A H 0.2665 0.4991 0.0198 0.047 Uiso 1 1 calc R . .
C4 C 0.1724(2) 0.2599(4) 0.00494(10) 0.0341(6) Uani 1 1 d . . .
C5 C 0.2051(2) 0.1438(4) -0.02736(10) 0.0351(6) Uani 1 1 d . . .
C6 C -0.16290(19) 0.0262(4) 0.04948(10) 0.0340(6) Uani 1 1 d . . .
C7 C -0.1986(2) 0.1395(4) 0.08431(11) 0.0410(7) Uani 1 1 d . . .
H7A H -0.2553 0.1172 0.0942 0.049 Uiso 1 1 calc R . .
C8 C -0.1366(2) 0.2812(4) 0.09985(11) 0.0395(7) Uani 1 1 d . . .
H8A H -0.1404 0.3779 0.1232 0.047 Uiso 1 1 calc R . .
C9 C -0.0625(2) 0.2587(4) 0.07420(9) 0.0326(6) Uani 1 1 d . I .
C10 C 0.0158(2) 0.3817(4) 0.08069(9) 0.0320(6) Uani 1 1 d . . .
C21 C 0.2932(2) 0.2109(4) -0.04095(11) 0.0378(7) Uani 1 1 d . . .
C22 C 0.3818(2) 0.1978(4) -0.00693(12) 0.0440(7) Uani 1 1 d . A 1
H22 H 0.3877 0.1445 0.0251 0.053 Uiso 1 1 calc R A 1
C23 C 0.4606(2) 0.2631(5) -0.02033(13) 0.0487(8) Uani 1 1 d . A 1
C24 C 0.4553(3) 0.3400(5) -0.06579(14) 0.0565(9) Uani 1 1 d . A 1
H24 H 0.5109 0.3827 -0.0743 0.068 Uiso 1 1 calc R A 1
C25 C 0.3670(3) 0.3547(6) -0.09940(14) 0.0610(10) Uani 1 1 d . A 1
H25 H 0.3617 0.4112 -0.1310 0.073 Uiso 1 1 calc R A 1
C26 C 0.2866(3) 0.2877(5) -0.08738(12) 0.0499(8) Uani 1 1 d . A 1
H26 H 0.2267 0.2945 -0.1111 0.060 Uiso 1 1 calc R A 1
C31 C 0.02727(19) 0.5328(4) 0.12026(9) 0.0326(6) Uani 1 1 d . I 1
C32 C 0.0520(2) 0.4735(4) 0.17000(9) 0.0324(6) Uani 1 1 d . I 1
H32 H 0.0633 0.3419 0.1775 0.039 Uiso 1 1 calc R I 1
C33 C 0.0601(2) 0.6036(4) 0.20837(9) 0.0329(6) Uani 1 1 d . I 1
C34 C 0.0423(2) 0.7956(4) 0.19686(10) 0.0395(7) Uani 1 1 d . I 1
H34 H 0.0457 0.8861 0.2227 0.047 Uiso 1 1 calc R I 1
C35 C 0.0197(2) 0.8550(4) 0.14779(11) 0.0419(7) Uani 1 1 d . I 1
H35 H 0.0088 0.9867 0.1402 0.050 Uiso 1 1 calc R I 1
C36 C 0.0129(2) 0.7239(4) 0.10963(10) 0.0374(7) Uani 1 1 d . I 1
H36 H -0.0018 0.7663 0.0761 0.045 Uiso 1 1 calc R I 1
C41 C 0.0887(2) 0.5366(4) 0.26135(10) 0.0352(7) Uani 1 1 d . I 1
C42 C 0.0395(3) 0.6425(5) 0.30293(12) 0.0560(9) Uani 1 1 d . I 1
H42 H -0.0151 0.7580 0.2919 0.067 Uiso 1 1 calc R I 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
N1 0.0348(12) 0.0343(12) 0.0237(11) -0.0033(9) 0.0046(9) -0.0067(10)
N2 0.0370(13) 0.0320(12) 0.0253(11) -0.0029(9) 0.0036(9) -0.0040(10)
N3 0.046(2) 0.050(2) 0.059(3) -0.0023(19) 0.0198(19) -0.0084(18)
O1 0.053(2) 0.075(3) 0.060(2) 0.0104(19) 0.0105(17) -0.0093(18)
O2 0.047(2) 0.079(3) 0.081(3) 0.001(2) 0.0225(19) -0.0170(19)
N3A 0.083(8) 0.054(6) 0.072(7) 0.026(5) 0.055(7) 0.010(6)
O1A 0.092(8) 0.123(10) 0.077(7) 0.063(7) 0.029(6) -0.001(7)
O2A 0.092(8) 0.106(8) 0.106(8) 0.030(7) 0.064(7) -0.019(7)
B1 0.057(2) 0.048(2) 0.044(2) 0.0021(16) 0.0142(17) -0.0097(18)
B2 0.070(2) 0.0289(16) 0.0304(16) 0.0002(13) 0.0075(16) 0.0062(16)
B3 0.063(2) 0.0350(18) 0.0264(16) -0.0018(13) 0.0036(15) -0.0058(16)
B4 0.048(2) 0.062(2) 0.0324(17) 0.0033(16) 0.0030(15) 0.0036(18)
B5 0.066(3) 0.068(3) 0.0342(19) -0.0053(18) -0.0054(17) -0.002(2)
B6 0.094(3) 0.048(2) 0.0269(17) -0.0058(15) 0.0119(18) 0.006(2)
B7 0.082(3) 0.060(3) 0.041(2) 0.0072(18) 0.030(2) 0.006(2)
B8 0.100(4) 0.039(2) 0.042(2) 0.0065(16) 0.024(2) -0.003(2)
B9 0.079(3) 0.056(2) 0.0275(17) 0.0039(16) 0.0046(17) 0.019(2)
B10 0.093(3) 0.052(2) 0.0288(17) 0.0068(16) 0.0145(18) 0.014(2)
C1 0.0385(14) 0.0308(13) 0.0211(12) -0.0010(10) 0.0009(10) -0.0020(11)
C2 0.0430(16) 0.0348(15) 0.0308(14) -0.0060(11) 0.0053(12) -0.0078(12)
C3 0.0414(16) 0.0415(16) 0.0348(15) -0.0054(12) 0.0088(12) -0.0125(13)
C4 0.0362(15) 0.0356(15) 0.0283(13) -0.0004(11) 0.0045(11) -0.0045(12)
C5 0.0350(15) 0.0394(15) 0.0287(13) -0.0014(11) 0.0043(11) -0.0041(12)
C6 0.0320(14) 0.0379(15) 0.0306(13) -0.0024(11) 0.0056(11) -0.0016(12)
C7 0.0386(16) 0.0438(17) 0.0419(16) -0.0081(13) 0.0128(13) -0.0002(13)
C8 0.0408(16) 0.0388(16) 0.0378(15) -0.0086(12) 0.0083(12) 0.0003(13)
C9 0.0365(15) 0.0327(14) 0.0259(13) 0.0006(10) 0.0032(11) 0.0013(11)
C10 0.0399(15) 0.0296(14) 0.0223(12) 0.0015(10) 0.0005(10) -0.0008(11)
C21 0.0396(16) 0.0350(15) 0.0398(16) -0.0091(12) 0.0123(12) -0.0064(12)
C22 0.0464(18) 0.0396(16) 0.0455(17) -0.0066(13) 0.0110(14) -0.0085(13)
C23 0.0431(18) 0.0468(18) 0.058(2) -0.0141(15) 0.0156(15) -0.0087(14)
C24 0.053(2) 0.061(2) 0.064(2) -0.0153(18) 0.0316(18) -0.0165(17)
C25 0.070(2) 0.073(3) 0.048(2) 0.0024(18) 0.0294(18) -0.011(2)
C26 0.0509(19) 0.061(2) 0.0407(17) -0.0033(15) 0.0164(14) -0.0060(16)
C31 0.0351(14) 0.0326(14) 0.0274(13) -0.0026(11) 0.0035(11) -0.0025(11)
C32 0.0410(15) 0.0264(13) 0.0283(13) -0.0012(10) 0.0061(11) -0.0017(11)
C33 0.0385(15) 0.0310(14) 0.0273(13) -0.0004(10) 0.0048(11) -0.0018(11)
C34 0.0514(18) 0.0329(15) 0.0303(14) -0.0047(11) 0.0033(12) 0.0011(13)
C35 0.0559(19) 0.0288(14) 0.0348(15) 0.0028(11) 0.0011(13) 0.0030(13)
C36 0.0443(16) 0.0351(15) 0.0277(13) 0.0017(11) 0.0001(12) -0.0017(12)
C41 0.0485(17) 0.0291(14) 0.0266(13) -0.0019(11) 0.0074(11) -0.0019(12)
C42 0.080(3) 0.052(2) 0.0394(17) -0.0030(15) 0.0208(16) 0.0057(18)

_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 C4 1.370(4) . ?
N1 C1 1.378(3) . ?
N2 C9 1.371(3) . ?
N2 C6 1.371(4) . ?
N3 O2 1.230(5) . ?
N3 O1 1.230(5) . ?
N3 C23 1.481(5) . ?
N3A O1A 1.185(16) . ?
N3A O2A 1.202(14) . ?
B1 C41 1.723(5) . ?
B1 C42 1.743(5) . ?
B1 B2 1.779(6) . ?
B1 B8 1.781(6) . ?
B1 B7 1.779(6) . ?
B2 C41 1.702(4) . ?
B2 B4 1.756(6) . ?
B2 B9 1.760(5) . ?
B2 B8 1.768(5) . ?
B3 C42 1.693(6) . ?
B3 C41 1.695(4) . ?
B3 B6 1.729(5) . ?
B3 B4 1.736(6) . ?
B3 B5 1.738(5) . ?
B4 C41 1.709(5) . ?
B4 B9 1.762(6) . ?
B4 B5 1.777(5) . ?
B5 B6 1.760(7) . ?
B5 B9 1.774(6) . ?
B5 B10 1.768(7) . ?
B6 C42 1.732(5) . ?
B6 B10 1.767(6) . ?
B6 B7 1.779(7) . ?
B7 C42 1.727(5) . ?
B7 B8 1.785(6) . ?
B7 B10 1.786(7) . ?
B8 B10 1.769(6) . ?
B8 B9 1.768(7) . ?
B9 B10 1.776(6) . ?
C1 C10 1.395(4) . ?
C1 C2 1.423(4) . ?
C2 C3 1.351(4) . ?
C3 C4 1.437(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.407(4) 3 ?
C5 C21 1.506(4) . ?
C6 C5 1.407(4) 3 ?
C6 C7 1.450(4) . ?
C7 C8 1.336(4) . ?
C8 C9 1.451(4) . ?
C9 C10 1.404(4) . ?
C10 C31 1.506(4) . ?
C21 C26 1.381(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.376(5) . ?
C23 C24 1.360(5) . ?
C24 C25 1.386(6) . ?
C25 C26 1.383(5) . ?
C31 C36 1.374(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.391(4) . ?
C33 C41 1.501(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.388(4) . ?
C41 C42 1.685(4) . ?

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
C4 N1 C1 109.7(2) . . ?
C9 N2 C6 105.2(2) . . ?
O2 N3 O1 122.6(4) . . ?
O2 N3 C23 116.9(4) . . ?
O1 N3 C23 120.5(4) . . ?
O1A N3A O2A 128.1(12) . . ?
C41 B1 C42 58.19(19) . . ?
C41 B1 B2 58.1(2) . . ?
C42 B1 B2 105.1(3) . . ?
C41 B1 B8 104.5(3) . . ?
C42 B1 B8 105.3(3) . . ?
B2 B1 B8 59.5(2) . . ?
C41 B1 B7 105.2(3) . . ?
C42 B1 B7 58.7(2) . . ?
B2 B1 B7 107.6(3) . . ?
B8 B1 B7 60.2(2) . . ?
C41 B2 B4 59.2(2) . . ?
C41 B2 B9 106.1(2) . . ?
B4 B2 B9 60.1(2) . . ?
C41 B2 B8 106.0(3) . . ?
B4 B2 B8 108.2(3) . . ?
B9 B2 B8 60.2(3) . . ?
C41 B2 B1 59.3(2) . . ?
B4 B2 B1 108.6(3) . . ?
B9 B2 B1 108.8(3) . . ?
B8 B2 B1 60.3(2) . . ?
C42 B3 C41 59.7(2) . . ?
C42 B3 B6 60.8(2) . . ?
C41 B3 B6 108.7(3) . . ?
C42 B3 B4 109.0(3) . . ?
C41 B3 B4 59.7(2) . . ?
B6 B3 B4 110.9(3) . . ?
C42 B3 B5 109.3(3) . . ?
C41 B3 B5 108.5(3) . . ?
B6 B3 B5 61.0(2) . . ?
B4 B3 B5 61.5(2) . . ?
C41 B4 B3 59.0(2) . . ?
C41 B4 B2 58.8(2) . . ?
B3 B4 B2 106.8(3) . . ?
C41 B4 B9 105.7(3) . . ?
B3 B4 B9 106.7(3) . . ?
B2 B4 B9 60.0(2) . . ?
C41 B4 B5 106.1(3) . . ?
B3 B4 B5 59.3(2) . . ?
B2 B4 B5 108.2(3) . . ?
B9 B4 B5 60.2(2) . . ?
B3 B5 B6 59.2(2) . . ?
B3 B5 B9 106.0(3) . . ?
B6 B5 B9 108.1(3) . . ?
B3 B5 B10 106.3(3) . . ?
B6 B5 B10 60.1(3) . . ?
B9 B5 B10 60.2(3) . . ?
B3 B5 B4 59.1(2) . . ?
B6 B5 B4 107.6(3) . . ?
B9 B5 B4 59.5(2) . . ?
B10 B5 B4 107.6(3) . . ?
B3 B6 C42 58.6(2) . . ?
B3 B6 B5 59.8(2) . . ?
C42 B6 B5 106.6(3) . . ?
B3 B6 B10 106.8(3) . . ?
C42 B6 B10 106.2(3) . . ?
B5 B6 B10 60.2(3) . . ?
B3 B6 B7 106.5(3) . . ?
C42 B6 B7 58.9(2) . . ?
B5 B6 B7 108.7(3) . . ?
B10 B6 B7 60.5(3) . . ?
C42 B7 B1 59.6(2) . . ?
C42 B7 B6 59.2(2) . . ?
B1 B7 B6 108.1(3) . . ?
C42 B7 B8 105.8(3) . . ?
B1 B7 B8 60.0(2) . . ?
B6 B7 B8 106.9(3) . . ?
C42 B7 B10 105.6(3) . . ?
B1 B7 B10 107.7(3) . . ?
B6 B7 B10 59.4(3) . . ?
B8 B7 B10 59.4(3) . . ?
B2 B8 B10 107.9(3) . . ?
B2 B8 B9 59.7(2) . . ?
B10 B8 B9 60.3(3) . . ?
B2 B8 B1 60.1(2) . . ?
B10 B8 B1 108.4(3) . . ?
B9 B8 B1 108.3(3) . . ?
B2 B8 B7 107.8(3) . . ?
B10 B8 B7 60.3(3) . . ?
B9 B8 B7 108.4(3) . . ?
B1 B8 B7 59.8(2) . . ?
B4 B9 B2 59.8(2) . . ?
B4 B9 B5 60.4(2) . . ?
B2 B9 B5 108.2(3) . . ?
B4 B9 B8 108.0(3) . . ?
B2 B9 B8 60.1(2) . . ?
B5 B9 B8 107.9(3) . . ?
B4 B9 B10 107.9(3) . . ?
B2 B9 B10 107.9(3) . . ?
B5 B9 B10 59.7(3) . . ?
B8 B9 B10 59.9(3) . . ?
B5 B10 B6 59.7(3) . . ?
B5 B10 B8 108.1(3) . . ?
B6 B10 B8 108.1(3) . . ?
B5 B10 B9 60.1(3) . . ?
B6 B10 B9 107.7(3) . . ?
B8 B10 B9 59.8(3) . . ?
B5 B10 B7 108.1(3) . . ?
B6 B10 B7 60.1(3) . . ?
B8 B10 B7 60.3(3) . . ?
B9 B10 B7 108.0(3) . . ?
N1 C1 C10 125.3(2) . . ?
N1 C1 C2 107.0(2) . . ?
C10 C1 C2 127.7(2) . . ?
C3 C2 C1 108.3(2) . . ?
C2 C3 C4 108.2(3) . . ?
N1 C4 C5 126.4(3) . . ?
N1 C4 C3 106.7(2) . . ?
C5 C4 C3 126.9(3) . . ?
C4 C5 C6 126.5(3) . 3 ?
C4 C5 C21 116.2(2) . . ?
C6 C5 C21 117.3(2) 3 . ?
N2 C6 C5 125.2(3) . 3 ?
N2 C6 C7 110.4(2) . . ?
C5 C6 C7 124.3(3) 3 . ?
C8 C7 C6 107.0(3) . . ?
C7 C8 C9 106.7(3) . . ?
N2 C9 C10 125.7(3) . . ?
N2 C9 C8 110.6(2) . . ?
C10 C9 C8 123.7(3) . . ?
C1 C10 C9 125.5(2) . . ?
C1 C10 C31 117.3(2) . . ?
C9 C10 C31 117.2(2) . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 C5 120.1(3) . . ?
C22 C21 C5 120.6(3) . . ?
C23 C22 C21 119.1(3) . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 N3 121.9(3) . . ?
C22 C23 N3 115.8(3) . . ?
C23 C24 C25 118.5(3) . . ?
C26 C25 C24 120.6(3) . . ?
C21 C26 C25 120.1(3) . . ?
C36 C31 C32 119.2(2) . . ?
C36 C31 C10 123.0(2) . . ?
C32 C31 C10 117.9(2) . . ?
C33 C32 C31 121.1(3) . . ?
C32 C33 C34 118.9(2) . . ?
C32 C33 C41 120.0(2) . . ?
C34 C33 C41 121.1(2) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.6(3) . . ?
C31 C36 C35 120.1(3) . . ?
C33 C41 C42 118.7(2) . . ?
C33 C41 B3 118.1(2) . . ?
C42 C41 B3 60.1(2) . . ?
C33 C41 B2 121.9(2) . . ?
C42 C41 B2 111.2(2) . . ?
B3 C41 B2 111.2(2) . . ?
C33 C41 B4 119.6(2) . . ?
C42 C41 B4 110.7(2) . . ?
B3 C41 B4 61.3(2) . . ?
B2 C41 B4 62.0(2) . . ?
C33 C41 B1 119.4(2) . . ?
C42 C41 B1 61.5(2) . . ?
B3 C41 B1 111.4(2) . . ?
B2 C41 B1 62.6(2) . . ?
B4 C41 B1 113.5(2) . . ?
C41 C42 B3 60.2(2) . . ?
C41 C42 B7 109.2(3) . . ?
B3 C42 B7 110.6(3) . . ?
C41 C42 B6 109.0(3) . . ?
B3 C42 B6 60.6(2) . . ?
B7 C42 B6 61.9(3) . . ?
C41 C42 B1 60.3(2) . . ?
B3 C42 B1 110.5(3) . . ?
B7 C42 B1 61.7(2) . . ?
B6 C42 B1 111.9(3) . . ?

_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.624
_refine_diff_density_min   -0.309
_refine_diff_density_rms    0.065