# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1431

data_shelxl



_audit_creation_method            SHELXL

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_formula_moiety          ?

_chemical_formula_structural      ?

_chemical_formula_analytical      ?

_chemical_formula_sum             'C57.63 H52.63 B4 N4 O6'

_chemical_formula_weight          940.40

_chemical_melting_point           ?

_chemical_compound_source         ?



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'

 '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'

 'H'  'H'   0.0000   0.0000

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting            Monoclinic

_symmetry_space_group_name_H-M    I2/a



loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

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

 'x+1/2, y+1/2, z+1/2'

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

 '-x, -y, -z'

 'x-1/2, -y, z'

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

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



_cell_length_a                    23.120(5)

_cell_length_b                    16.007(3)

_cell_length_c                    32.068(8)

_cell_angle_alpha                 90.00

_cell_angle_beta                  111.177(4)

_cell_angle_gamma                 90.00

_cell_volume                      11066.5(43)

_cell_formula_units_Z             8

_cell_measurement_temperature     296(2)

_cell_measurement_reflns_used     ?

_cell_measurement_theta_min       ?

_cell_measurement_theta_max       ?



_exptl_crystal_description        ?

_exptl_crystal_colour             ?

_exptl_crystal_size_max           0.60

_exptl_crystal_size_mid           0.50

_exptl_crystal_size_min           0.50

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.129

_exptl_crystal_density_method     ?

_exptl_crystal_F_000              3955

_exptl_absorpt_coefficient_mu     0.072

_exptl_absorpt_correction_type    ?

_exptl_absorpt_correction_T_min   ?

_exptl_absorpt_correction_T_max   ?



_exptl_special_details

;

 ?

;



_diffrn_ambient_temperature       296(2)

_diffrn_radiation_wavelength      0.71069

_diffrn_radiation_type            MoK\a

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device        ?

_diffrn_measurement_method        ?

_diffrn_standards_number          ?

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         ?

_diffrn_reflns_number             14279

_diffrn_reflns_av_R_equivalents   0.1738

_diffrn_reflns_av_sigmaI/netI     0.1562

_diffrn_reflns_limit_h_min        -24

_diffrn_reflns_limit_h_max        24

_diffrn_reflns_limit_k_min        -16

_diffrn_reflns_limit_k_max        16

_diffrn_reflns_limit_l_min        -33

_diffrn_reflns_limit_l_max        32

_diffrn_reflns_theta_min          1.44

_diffrn_reflns_theta_max          22.14

_reflns_number_total              5765

_reflns_number_observed           2637

_reflns_observed_criterion        >2sigma(I)



_computing_data_collection        ?

_computing_cell_refinement        ?

_computing_data_reduction         ?

_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'

_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'

_computing_molecular_graphics     ?

_computing_publication_material   ?



_refine_special_details

;

 Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^

 or flagged by the user for potential systematic errors.  Weighted R-factors

 wR and all goodnesses 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 observed criterion

 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.0000P] 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     ?

_refine_ls_extinction_method      none

_refine_ls_extinction_coef        ?

_refine_ls_number_reflns          5759

_refine_ls_number_parameters      639

_refine_ls_number_restraints      12

_refine_ls_R_factor_all           0.1827

_refine_ls_R_factor_obs           0.1013

_refine_ls_wR_factor_all          0.2910

_refine_ls_wR_factor_obs          0.2386

_refine_ls_goodness_of_fit_all    0.938

_refine_ls_goodness_of_fit_obs    1.250

_refine_ls_restrained_S_all       0.980

_refine_ls_restrained_S_obs       1.247

_refine_ls_shift/esd_max          0.575

_refine_ls_shift/esd_mean         0.039



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_thermal_displace_type

 _atom_site_occupancy

 _atom_site_calc_flag

 _atom_site_refinement_flags

 _atom_site_disorder_group

O1 O -0.0286(2) 0.0389(3) 0.08490(15) 0.1204(14) Uani 1 d . .

O2 O 0.1357(2) -0.0855(2) 0.2374(2) 0.1168(14) Uani 1 d . .

O3 O 0.0082(2) 0.0714(3) 0.3177(2) 0.138(2) Uani 1 d . .

O4 O -0.1557(3) 0.1969(3) 0.1672(2) 0.139(2) Uani 1 d . .

O5 O 0.1216(3) 0.0056(4) 0.0531(2) 0.186(2) Uani 1 d . .

O6 O 0.4550(6) 0.5513(7) 0.0635(4) 0.294(5) Uani 1 d D .

N1 N 0.0665(3) 0.1207(3) 0.1090(2) 0.119(2) Uani 1 d . .

H1 H 0.0821(3) 0.0854(3) 0.0958(2) 0.142 Uiso 1 calc R .

N2 N -0.0447(3) -0.0825(3) 0.0395(2) 0.122(2) Uani 1 d . .

H2 H -0.0699(3) -0.0529(3) 0.0183(2) 0.146 Uiso 1 calc R .

N3 N 0.0392(2) 0.2164(3) 0.3127(2) 0.128(2) Uani 1 d . .

H3 H 0.0128(2) 0.2324(3) 0.3243(2) 0.154 Uiso 1 calc R .

N4 N -0.0585(3) 0.0378(3) 0.3565(2) 0.126(2) Uani 1 d . .

H4 H -0.0267(3) 0.0166(3) 0.3771(2) 0.151 Uiso 1 calc R .

C1 C 0.1021(4) 0.1897(4) 0.1302(2) 0.115(2) Uani 1 d . .

C2 C 0.1617(4) 0.1979(5) 0.1280(3) 0.133(2) Uani 1 d . .

H2A H 0.1773(4) 0.1566(5) 0.1145(3) 0.159 Uiso 1 calc R .

C3 C 0.1970(4) 0.2683(7) 0.1463(3) 0.147(3) Uani 1 d . .

H3A H 0.2366(4) 0.2742(7) 0.1455(3) 0.176 Uiso 1 calc R .

C4 C 0.1728(4) 0.3295(5) 0.1657(3) 0.147(3) Uani 1 d . .

H4A H 0.1961(4) 0.3767(5) 0.1780(3) 0.176 Uiso 1 calc R .

C5 C 0.1138(4) 0.3206(4) 0.1667(3) 0.134(2) Uani 1 d . .

H5 H 0.0978(4) 0.3637(4) 0.1787(3) 0.160 Uiso 1 calc R .

C6 C 0.0775(4) 0.2500(4) 0.1506(2) 0.115(2) Uani 1 d . .

C7 C 0.0159(4) 0.2383(4) 0.1544(2) 0.117(2) Uani 1 d . .

C8 C -0.0075(4) 0.2919(4) 0.1794(3) 0.131(2) Uani 1 d . .

H8 H 0.0159(4) 0.3380(4) 0.1935(3) 0.157 Uiso 1 calc R .

C9 C -0.0627(4) 0.2783(5) 0.1835(3) 0.139(3) Uani 1 d . .

H9 H -0.0771(4) 0.3152(5) 0.1999(3) 0.167 Uiso 1 calc R .

C10 C -0.0977(4) 0.2100(5) 0.1634(3) 0.124(2) Uani 1 d . .

C11 C -0.0779(4) 0.1562(4) 0.1377(2) 0.115(2) Uani 1 d . .

H11 H -0.1026(4) 0.1112(4) 0.1236(2) 0.139 Uiso 1 calc R .

C12 C -0.0201(3) 0.1692(4) 0.1328(2) 0.107(2) Uani 1 d . .

C13 C -0.0369(4) -0.1689(4) 0.0307(3) 0.129(2) Uani 1 d . .

C14 C -0.0711(5) -0.2028(5) -0.0099(3) 0.162(3) Uani 1 d . .

H14 H -0.0998(5) -0.1697(5) -0.0314(3) 0.194 Uiso 1 calc R .

C15 C -0.0637(6) -0.2857(6) -0.0193(4) 0.194(4) Uani 1 d . .

H15 H -0.0876(6) -0.3092(6) -0.0466(4) 0.233 Uiso 1 calc R .

C16 C -0.0217(7) -0.3306(6) 0.0119(4) 0.218(5) Uani 1 d . .

H16 H -0.0142(7) -0.3850(6) 0.0050(4) 0.261 Uiso 1 calc R .

C17 C 0.0116(5) -0.3001(5) 0.0543(3) 0.182(4) Uani 1 d . .

H17 H 0.0378(5) -0.3358(5) 0.0757(3) 0.219 Uiso 1 calc R .

C18 C 0.0063(4) -0.2156(4) 0.0656(3) 0.125(2) Uani 1 d . .

C19 C 0.0405(4) -0.1800(4) 0.1092(3) 0.113(2) Uani 1 d . .

C20 C 0.0820(4) -0.2261(4) 0.1446(3) 0.117(2) Uani 1 d . .

H20 H 0.0883(4) -0.2820(4) 0.1397(3) 0.140 Uiso 1 calc R .

C21 C 0.1134(3) -0.1940(4) 0.1855(3) 0.106(2) Uani 1 d . .

H21 H 0.1416(3) -0.2268(4) 0.2074(3) 0.128 Uiso 1 calc R .

C22 C 0.1032(3) -0.1109(4) 0.1947(3) 0.103(2) Uani 1 d . .

C23 C 0.0627(3) -0.0643(4) 0.1610(3) 0.102(2) Uani 1 d . .

H23 H 0.0557(3) -0.0091(4) 0.1669(3) 0.123 Uiso 1 calc R .

C24 C 0.0315(3) -0.0957(4) 0.1183(3) 0.104(2) Uani 1 d . .

C25 C 0.0757(4) 0.2761(4) 0.3022(2) 0.122(2) Uani 1 d . .

C26 C 0.0686(4) 0.3593(5) 0.3117(3) 0.157(3) Uani 1 d . .

H26 H 0.0396(4) 0.3737(5) 0.3244(3) 0.188 Uiso 1 calc R .

C27 C 0.1042(5) 0.4210(5) 0.3025(3) 0.168(3) Uani 1 d . .

H27 H 0.0977(5) 0.4767(5) 0.3075(3) 0.202 Uiso 1 calc R .

C28 C 0.1488(4) 0.4000(5) 0.2859(3) 0.155(3) Uani 1 d . .

H28 H 0.1737(4) 0.4413(5) 0.2806(3) 0.186 Uiso 1 calc R .

C29 C 0.1572(3) 0.3174(4) 0.2770(3) 0.132(2) Uani 1 d . .

H29 H 0.1880(3) 0.3039(4) 0.2659(3) 0.159 Uiso 1 calc R .

C30 C 0.1203(3) 0.2531(4) 0.2843(2) 0.112(2) Uani 1 d . .

C31 C 0.1253(3) 0.1643(4) 0.2721(2) 0.105(2) Uani 1 d . .

C32 C 0.1643(3) 0.1414(4) 0.2490(2) 0.118(2) Uani 1 d . .

H32 H 0.1877(3) 0.1816(4) 0.2413(2) 0.142 Uiso 1 calc R .

C33 C 0.1676(3) 0.0579(5) 0.2378(2) 0.122(2) Uani 1 d . .

H33 H 0.1946(3) 0.0415(5) 0.2237(2) 0.146 Uiso 1 calc R .

C34 C 0.1306(3) 0.0000(4) 0.2477(2) 0.110(2) Uani 1 d . .

C35 C 0.0929(3) 0.0219(4) 0.2706(2) 0.117(2) Uani 1 d . .

H35 H 0.0696(3) -0.0188(4) 0.2780(2) 0.140 Uiso 1 calc R .

C36 C 0.0894(3) 0.1046(4) 0.2829(2) 0.106(2) Uani 1 d . .

C37 C -0.1153(5) 0.0377(5) 0.3625(4) 0.132(3) Uani 1 d . .

C38 C -0.1189(5) 0.0060(5) 0.4021(4) 0.153(3) Uani 1 d . .

H38 H -0.0834(5) -0.0149(5) 0.4240(4) 0.184 Uiso 1 calc R .

C39 C -0.1744(7) 0.0051(7) 0.4091(5) 0.184(4) Uani 1 d . .

H39 H -0.1764(7) -0.0157(7) 0.4357(5) 0.221 Uiso 1 calc R .

C40 C -0.2256(7) 0.0347(9) 0.3769(5) 0.198(5) Uani 1 d . .

H40 H -0.2630(7) 0.0331(9) 0.3815(5) 0.237 Uiso 1 calc R .

C41 C -0.2247(4) 0.0678(5) 0.3370(4) 0.166(3) Uani 1 d . .

H41 H -0.2610(4) 0.0892(5) 0.3160(4) 0.199 Uiso 1 calc R .

C42 C -0.1688(5) 0.0691(5) 0.3282(4) 0.123(2) Uani 1 d . .

C43 C -0.1649(5) 0.1012(4) 0.2865(4) 0.119(2) Uani 1 d . .

C44 C -0.2173(4) 0.1345(5) 0.2513(4) 0.132(3) Uani 1 d . .

H44 H -0.2558(4) 0.1344(5) 0.2544(4) 0.159 Uiso 1 calc R .

C45 C -0.2125(4) 0.1662(5) 0.2134(3) 0.134(3) Uani 1 d . .

H45 H -0.2471(4) 0.1890(5) 0.1914(3) 0.161 Uiso 1 calc R .

C46 C -0.1551(5) 0.1644(5) 0.2076(4) 0.120(2) Uani 1 d . .

C47 C -0.1036(4) 0.1337(4) 0.2412(4) 0.116(2) Uani 1 d . .

H47 H -0.0656(4) 0.1341(4) 0.2374(4) 0.139 Uiso 1 calc R .

C48 C -0.1068(4) 0.1019(4) 0.2810(4) 0.115(2) Uani 1 d . .

C49 C 0.1447(6) -0.0634(8) 0.0602(4) 0.184(4) Uani 1 d . .

C50 C 0.1287(7) -0.1313(7) 0.0247(5) 0.288(8) Uani 1 d . .

H50A H 0.0996(7) -0.1099(7) -0.0028(5) 0.431 Uiso 1 calc R .

H50B H 0.1106(7) -0.1780(7) 0.0344(5) 0.431 Uiso 1 calc R .

H50C H 0.1657(7) -0.1490(7) 0.0203(5) 0.431 Uiso 1 calc R .

C51 C 0.1904(5) -0.0819(8) 0.1073(5) 0.261(7) Uani 1 d . .

H51A H 0.1954(5) -0.0329(8) 0.1256(5) 0.391 Uiso 1 calc R .

H51B H 0.2297(5) -0.0975(8) 0.1059(5) 0.391 Uiso 1 calc R .

H51C H 0.1747(5) -0.1268(8) 0.1200(5) 0.391 Uiso 1 calc R .

C52 C 0.4088(7) 0.5884(11) 0.0643(8) 0.397(17) Uani 1 d D .

C53 C 0.3790(15) 0.6634(14) 0.0371(9) 0.565(25) Uani 1 d D .

H53A H 0.4060(15) 0.6860(14) 0.0231(9) 0.847 Uiso 1 calc R .

H53B H 0.3715(15) 0.7049(14) 0.0561(9) 0.847 Uiso 1 calc R .

H53C H 0.3403(15) 0.6474(14) 0.0145(9) 0.847 Uiso 1 calc R .

C54 C 0.3737(12) 0.5433(22) 0.0888(9) 0.701(43) Uani 1 d D .

H54A H 0.3979(12) 0.4969(22) 0.1049(9) 1.051 Uiso 1 calc R .

H54B H 0.3351(12) 0.5233(22) 0.0676(9) 1.051 Uiso 1 calc R .

H54C H 0.3657(12) 0.5809(22) 0.1094(9) 1.051 Uiso 1 calc R .

B1 B 0.0065(5) 0.1066(5) 0.1085(3) 0.121(3) Uani 1 d . .

B2 B -0.0133(4) -0.0432(5) 0.0811(3) 0.109(2) Uani 1 d . .

B3 B 0.0444(4) 0.1310(6) 0.3050(3) 0.121(3) Uani 1 d . .

B4 B -0.0514(5) 0.0709(5) 0.3184(4) 0.119(3) Uani 1 d . .

C55 C 0.3120(10) 0.3445(16) 0.0837(9) 0.340(15) Uiso 0.628(14) d PD .

H55A H 0.3070(10) 0.4030(16) 0.0767(9) 0.510 Uiso 0.628(14) calc PR .

H55B H 0.3249(10) 0.3372(16) 0.1155(9) 0.510 Uiso 0.628(14) calc PR .

H55C H 0.2733(10) 0.3162(16) 0.0693(9) 0.510 Uiso 0.628(14) calc PR .

C56 C 0.3612(17) 0.3080(13) 0.0673(15) 0.611(36) Uiso 0.628(14) d PD .

H56A H 0.4007(17) 0.3353(13) 0.0824(15) 0.734 Uiso 0.628(14) calc PR .

H56B H 0.3492(17) 0.3174(13) 0.0354(15) 0.734 Uiso 0.628(14) calc PR .

C57 C 0.3672(10) 0.2143(12) 0.0772(22) 1.527(189) Uiso 0.628(14) d PD .

H57A H 0.3826(10) 0.1865(12) 0.0564(22) 1.832 Uiso 0.628(14) calc PR .

H57B H 0.3966(10) 0.2049(12) 0.1073(22) 1.832 Uiso 0.628(14) calc PR .

C58 C 0.3040(9) 0.1780(12) 0.0727(10) 0.407(19) Uiso 0.628(14) d PD .

H58A H 0.2737(9) 0.1909(12) 0.0434(10) 0.488 Uiso 0.628(14) calc PR .

H58B H 0.2900(9) 0.2025(12) 0.0950(10) 0.488 Uiso 0.628(14) calc PR .

C59 C 0.3097(12) 0.0832(13) 0.0791(8) 0.405(20) Uiso 0.628(14) d PD .

H59A H 0.3530(12) 0.0681(13) 0.0936(8) 0.485 Uiso 0.628(14) calc PR .

H59B H 0.2876(12) 0.0655(13) 0.0982(8) 0.485 Uiso 0.628(14) calc PR .

C60 C 0.2827(22) 0.0387(19) 0.0339(12) 0.528(31) Uiso 0.628(14) d PD .

H60A H 0.2384 0.0576 0.0189 0.633 Uiso 0.628(14) d P .

H60B H 0.3024 0.0644 0.0137 0.633 Uiso 0.628(14) d P .

H60C H 0.2863 -0.0141 0.0358 0.633 Uiso 0.628(14) d P .



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 0.146(4) 0.078(3) 0.132(4) 0.003(2) 0.045(3) 0.010(3)

O2 0.133(4) 0.085(3) 0.127(4) 0.003(3) 0.040(3) 0.018(2)

O3 0.143(4) 0.098(3) 0.192(5) 0.018(3) 0.083(4) 0.007(3)

O4 0.137(5) 0.139(4) 0.148(5) -0.009(3) 0.058(4) 0.000(3)

O5 0.233(7) 0.140(5) 0.188(6) 0.015(4) 0.081(5) 0.038(5)

O6 0.341(14) 0.276(10) 0.276(11) 0.066(8) 0.123(10) 0.021(10)

N1 0.128(5) 0.094(4) 0.141(5) 0.000(3) 0.057(4) 0.012(4)

N2 0.150(5) 0.084(4) 0.128(5) 0.006(3) 0.047(4) 0.007(3)

N3 0.140(5) 0.091(4) 0.187(6) -0.004(3) 0.099(4) 0.004(3)

N4 0.126(5) 0.088(3) 0.182(6) -0.005(4) 0.078(5) -0.008(3)

C1 0.132(6) 0.090(5) 0.125(6) 0.009(4) 0.050(5) 0.010(5)

C2 0.136(7) 0.132(7) 0.139(7) 0.018(5) 0.060(6) 0.002(5)

C3 0.142(7) 0.148(7) 0.156(8) 0.026(6) 0.061(6) 0.017(7)

C4 0.135(7) 0.115(6) 0.197(9) 0.023(6) 0.067(7) -0.007(5)

C5 0.143(7) 0.088(5) 0.163(7) 0.017(4) 0.046(6) 0.010(5)

C6 0.135(6) 0.075(4) 0.135(6) 0.019(4) 0.049(5) 0.005(4)

C7 0.143(6) 0.075(4) 0.143(6) 0.014(4) 0.065(5) 0.006(4)

C8 0.155(7) 0.083(4) 0.163(7) -0.021(4) 0.068(6) -0.008(4)

C9 0.140(7) 0.112(6) 0.178(8) -0.019(5) 0.073(6) -0.004(5)

C10 0.115(6) 0.110(5) 0.145(7) -0.010(5) 0.044(5) -0.003(5)

C11 0.140(6) 0.084(4) 0.125(6) 0.005(4) 0.052(5) 0.005(4)

C12 0.124(5) 0.071(4) 0.127(5) 0.002(4) 0.048(5) 0.008(4)

C13 0.185(8) 0.083(5) 0.128(7) 0.009(5) 0.068(6) 0.012(5)

C14 0.253(10) 0.098(6) 0.117(7) -0.009(5) 0.045(7) 0.010(6)

C15 0.318(14) 0.093(6) 0.151(8) 0.001(6) 0.061(9) 0.030(7)

C16 0.360(16) 0.087(6) 0.165(10) -0.018(7) 0.045(11) 0.031(8)

C17 0.286(12) 0.083(5) 0.154(8) -0.005(5) 0.052(8) 0.025(6)

C18 0.181(7) 0.078(4) 0.122(6) 0.005(5) 0.062(6) 0.004(5)

C19 0.149(6) 0.074(4) 0.125(6) 0.012(5) 0.060(5) 0.018(4)

C20 0.151(6) 0.072(4) 0.141(7) 0.001(5) 0.068(6) 0.005(4)

C21 0.125(5) 0.080(4) 0.120(6) 0.005(4) 0.052(5) 0.005(4)

C22 0.108(5) 0.093(5) 0.103(5) 0.000(5) 0.033(5) 0.000(4)

C23 0.114(5) 0.089(4) 0.102(5) 0.011(4) 0.036(5) 0.012(4)

C24 0.120(5) 0.085(5) 0.111(6) 0.016(4) 0.045(5) 0.003(4)

C25 0.147(6) 0.088(5) 0.152(6) 0.003(4) 0.081(5) 0.006(4)

C26 0.178(8) 0.107(6) 0.216(9) -0.011(5) 0.109(7) 0.022(5)

C27 0.208(9) 0.097(6) 0.240(10) -0.005(6) 0.129(8) 0.006(6)

C28 0.196(8) 0.082(5) 0.206(9) 0.009(5) 0.095(7) -0.007(5)

C29 0.136(6) 0.094(5) 0.176(7) 0.003(4) 0.068(5) -0.003(4)

C30 0.114(5) 0.092(5) 0.139(6) 0.001(4) 0.055(5) 0.005(4)

C31 0.108(5) 0.086(4) 0.129(5) 0.003(4) 0.053(4) 0.003(4)

C32 0.126(5) 0.081(4) 0.159(6) -0.003(4) 0.066(5) 0.006(4)

C33 0.114(5) 0.110(5) 0.152(6) 0.003(4) 0.060(5) 0.015(4)

C34 0.109(5) 0.084(4) 0.135(6) 0.014(4) 0.041(5) 0.000(4)

C35 0.109(5) 0.104(5) 0.144(6) 0.013(4) 0.054(5) 0.003(4)

C36 0.115(5) 0.074(4) 0.138(6) 0.003(4) 0.056(4) 0.001(3)

C37 0.152(8) 0.089(5) 0.176(9) -0.022(5) 0.087(8) -0.027(5)

C38 0.188(9) 0.127(6) 0.181(9) -0.013(6) 0.110(8) -0.032(5)

C39 0.195(11) 0.198(10) 0.187(12) -0.007(8) 0.102(11) -0.039(9)

C40 0.196(12) 0.260(13) 0.182(12) -0.020(10) 0.123(11) -0.049(10)

C41 0.152(8) 0.172(7) 0.197(11) -0.048(7) 0.091(7) -0.045(6)

C42 0.128(7) 0.097(5) 0.168(8) -0.032(5) 0.081(7) -0.027(5)

C43 0.131(7) 0.086(4) 0.152(8) -0.032(5) 0.066(7) -0.030(4)

C44 0.117(7) 0.122(6) 0.172(9) -0.042(6) 0.069(7) -0.032(5)

C45 0.131(8) 0.122(5) 0.160(8) -0.036(5) 0.064(6) -0.021(4)

C46 0.122(7) 0.104(5) 0.141(8) -0.028(5) 0.056(7) -0.020(5)

C47 0.114(6) 0.095(4) 0.144(7) -0.020(5) 0.054(6) -0.008(4)

C48 0.121(7) 0.072(4) 0.162(8) -0.019(4) 0.064(7) -0.013(4)

C49 0.212(10) 0.159(9) 0.214(12) 0.041(9) 0.116(10) 0.051(8)

C50 0.465(23) 0.143(8) 0.283(15) -0.022(10) 0.169(16) 0.048(11)

C51 0.197(10) 0.325(16) 0.257(14) 0.148(13) 0.079(10) 0.094(10)

C52 0.208(17) 0.399(32) 0.548(45) -0.091(29) 0.095(22) 0.069(18)

C53 0.772(63) 0.371(31) 0.453(36) 0.161(27) 0.103(39) 0.229(35)

C54 0.316(25) 1.458(130) 0.419(34) 0.134(50) 0.244(25) -0.043(45)

B1 0.143(8) 0.081(6) 0.127(7) 0.020(5) 0.032(6) 0.018(5)

B2 0.127(7) 0.089(5) 0.117(7) 0.009(5) 0.053(6) -0.003(5)

B3 0.115(6) 0.107(6) 0.140(7) 0.019(5) 0.045(6) 0.002(5)

B4 0.127(8) 0.076(5) 0.185(10) -0.005(5) 0.093(9) -0.009(5)



_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 B2 1.377(8) . ?

O1 B1 1.402(9) . ?

O2 C22 1.364(7) . ?

O2 C34 1.424(7) . ?

O3 B4 1.385(9) . ?

O3 B3 1.421(9) . ?

O4 C46 1.391(9) . ?

O4 C10 1.405(8) . ?

O5 C49 1.212(10) . ?

O6 C52 1.2302(11) . ?

N1 B1 1.399(10) . ?

N1 C1 1.399(8) . ?

N2 B2 1.414(9) . ?

N2 C13 1.437(8) . ?

N3 C25 1.395(7) . ?

N3 B3 1.402(9) . ?

N4 C37 1.396(9) . ?

N4 B4 1.397(10) . ?

C1 C6 1.396(8) . ?

C1 C2 1.412(9) . ?

C2 C3 1.391(10) . ?

C3 C4 1.382(9) . ?

C4 C5 1.382(9) . ?

C5 C6 1.391(9) . ?

C6 C7 1.484(9) . ?

C7 C12 1.407(8) . ?

C7 C8 1.409(8) . ?

C8 C9 1.348(9) . ?

C9 C10 1.373(9) . ?

C10 C11 1.380(9) . ?

C11 C12 1.418(8) . ?

C12 B1 1.526(10) . ?

C13 C14 1.366(10) . ?

C13 C18 1.415(10) . ?

C14 C15 1.385(10) . ?

C15 C16 1.326(12) . ?

C16 C17 1.387(12) . ?

C17 C18 1.417(9) . ?

C18 C19 1.451(9) . ?

C19 C20 1.404(9) . ?

C19 C24 1.412(8) . ?

C20 C21 1.350(8) . ?

C21 C22 1.401(8) . ?

C22 C23 1.368(8) . ?

C23 C24 1.391(8) . ?

C24 B2 1.520(10) . ?

C25 C26 1.391(9) . ?

C25 C30 1.398(8) . ?

C26 C27 1.385(9) . ?

C27 C28 1.361(10) . ?

C28 C29 1.381(9) . ?

C29 C30 1.409(8) . ?

C30 C31 1.489(8) . ?

C31 C36 1.390(7) . ?

C31 C32 1.407(8) . ?

C32 C33 1.393(8) . ?

C33 C34 1.376(8) . ?

C34 C35 1.371(8) . ?

C35 C36 1.391(8) . ?

C36 B3 1.517(9) . ?

C37 C38 1.396(11) . ?

C37 C42 1.418(11) . ?

C38 C39 1.381(12) . ?

C39 C40 1.345(13) . ?

C40 C41 1.390(13) . ?

C41 C42 1.419(10) . ?

C42 C43 1.467(11) . ?

C43 C48 1.417(9) . ?

C43 C44 1.426(10) . ?

C44 C45 1.358(10) . ?

C45 C46 1.405(10) . ?

C46 C47 1.376(10) . ?

C47 C48 1.400(9) . ?

C48 B4 1.488(12) . ?

C49 C50 1.520(15) . ?

C49 C51 1.527(14) . ?

C52 C53 1.4998(11) . ?

C52 C54 1.4999(11) . ?

C55 C56 1.5301(12) . ?

C56 C57 1.5299(14) . ?

C57 C58 1.530(2) . ?

C58 C59 1.5302(11) . ?

C59 C60 1.5299(11) . ?



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

B2 O1 B1 131.9(6) . . ?

C22 O2 C34 117.3(5) . . ?

B4 O3 B3 134.3(6) . . ?

C46 O4 C10 116.5(6) . . ?

B1 N1 C1 122.6(6) . . ?

B2 N2 C13 123.8(7) . . ?

C25 N3 B3 121.9(6) . . ?

C37 N4 B4 122.4(8) . . ?

C6 C1 N1 120.4(7) . . ?

C6 C1 C2 122.0(7) . . ?

N1 C1 C2 117.6(7) . . ?

C3 C2 C1 119.2(8) . . ?

C4 C3 C2 119.5(8) . . ?

C3 C4 C5 120.1(8) . . ?

C4 C5 C6 122.8(7) . . ?

C5 C6 C1 116.3(7) . . ?

C5 C6 C7 122.7(7) . . ?

C1 C6 C7 121.0(7) . . ?

C12 C7 C8 118.6(7) . . ?

C12 C7 C6 118.3(7) . . ?

C8 C7 C6 123.1(7) . . ?

C9 C8 C7 121.9(7) . . ?

C8 C9 C10 120.2(7) . . ?

C9 C10 C11 120.6(8) . . ?

C9 C10 O4 119.9(8) . . ?

C11 C10 O4 119.4(7) . . ?

C10 C11 C12 120.4(7) . . ?

C7 C12 C11 118.3(6) . . ?

C7 C12 B1 119.5(7) . . ?

C11 C12 B1 122.0(7) . . ?

C14 C13 C18 122.9(7) . . ?

C14 C13 N2 120.0(8) . . ?

C18 C13 N2 117.1(8) . . ?

C13 C14 C15 120.8(9) . . ?

C16 C15 C14 118.1(10) . . ?

C15 C16 C17 122.9(9) . . ?

C16 C17 C18 121.2(9) . . ?

C13 C18 C17 113.8(8) . . ?

C13 C18 C19 122.6(7) . . ?

C17 C18 C19 123.6(8) . . ?

C20 C19 C24 116.4(7) . . ?

C20 C19 C18 123.3(7) . . ?

C24 C19 C18 120.3(7) . . ?

C21 C20 C19 123.8(6) . . ?

C20 C21 C22 119.6(7) . . ?

O2 C22 C23 127.0(6) . . ?

O2 C22 C21 114.9(7) . . ?

C23 C22 C21 118.1(7) . . ?

C22 C23 C24 123.0(6) . . ?

C23 C24 C19 119.0(7) . . ?

C23 C24 B2 122.5(7) . . ?

C19 C24 B2 118.4(8) . . ?

C26 C25 N3 118.2(7) . . ?

C26 C25 C30 120.5(7) . . ?

N3 C25 C30 121.3(6) . . ?

C27 C26 C25 120.5(7) . . ?

C28 C27 C26 120.1(7) . . ?

C27 C28 C29 119.9(7) . . ?

C28 C29 C30 121.8(7) . . ?

C25 C30 C29 117.1(6) . . ?

C25 C30 C31 119.9(6) . . ?

C29 C30 C31 123.0(6) . . ?

C36 C31 C32 120.4(5) . . ?

C36 C31 C30 118.8(6) . . ?

C32 C31 C30 120.8(6) . . ?

C33 C32 C31 119.4(6) . . ?

C34 C33 C32 119.3(6) . . ?

C35 C34 C33 121.4(6) . . ?

C35 C34 O2 119.5(6) . . ?

C33 C34 O2 118.8(6) . . ?

C34 C35 C36 120.5(6) . . ?

C31 C36 C35 118.9(6) . . ?

C31 C36 B3 119.8(6) . . ?

C35 C36 B3 121.1(6) . . ?

C38 C37 N4 119.6(11) . . ?

C38 C37 C42 120.8(9) . . ?

N4 C37 C42 119.6(8) . . ?

C39 C38 C37 121.1(11) . . ?

C40 C39 C38 118.7(12) . . ?

C39 C40 C41 122.8(12) . . ?

C40 C41 C42 120.3(10) . . ?

C37 C42 C41 116.2(9) . . ?

C37 C42 C43 120.5(8) . . ?

C41 C42 C43 123.2(11) . . ?

C48 C43 C44 118.2(8) . . ?

C48 C43 C42 119.3(10) . . ?

C44 C43 C42 122.5(9) . . ?

C45 C44 C43 121.7(8) . . ?

C44 C45 C46 119.9(9) . . ?

C47 C46 O4 125.4(8) . . ?

C47 C46 C45 119.6(9) . . ?

O4 C46 C45 115.0(10) . . ?

C46 C47 C48 121.9(8) . . ?

C47 C48 C43 118.7(9) . . ?

C47 C48 B4 122.8(8) . . ?

C43 C48 B4 118.5(9) . . ?

O5 C49 C50 122.7(12) . . ?

O5 C49 C51 117.6(12) . . ?

C50 C49 C51 119.7(11) . . ?

O6 C52 C53 126.5(20) . . ?

O6 C52 C54 114.6(14) . . ?

C53 C52 C54 117.9(19) . . ?

N1 B1 O1 120.6(7) . . ?

N1 B1 C12 117.9(7) . . ?

O1 B1 C12 121.5(8) . . ?

O1 B2 N2 116.6(7) . . ?

O1 B2 C24 125.6(8) . . ?

N2 B2 C24 117.8(7) . . ?

N3 B3 O3 120.5(7) . . ?

N3 B3 C36 118.1(6) . . ?

O3 B3 C36 121.4(7) . . ?

O3 B4 N4 116.6(10) . . ?

O3 B4 C48 123.9(9) . . ?

N4 B4 C48 119.5(8) . . ?

C55 C56 C57 109.1(7) . . ?

C58 C57 C56 109.9(6) . . ?

C57 C58 C59 109.3(7) . . ?

C60 C59 C58 110.4(7) . . ?



_refine_diff_density_max    0.386

_refine_diff_density_min   -0.210

_refine_diff_density_rms    0.061