Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Li, Hung-Wing'
'Xie, Zuowei'
'Zi, Guofu'

_publ_contact_author_name     	'Prof Zuowei Xie'  
_publ_contact_author_address 
;
Prof Zuowei Xie
Department of Chemistry
The Chinese University of Hong Kong
Shatin
New Territories
Hong Kong
CHINA
;

_publ_contact_author_email       'ZXIE@CUHK.EDU.HK'


data_compound 1

_database_code_CSD	160868


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C60 H114 B20 K4 N2 O18' 
_chemical_formula_weight          1524.13 

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' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'K'  'K'   0.2009   0.2494 
'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' 

_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                    11.6454(7) 
_cell_length_b                    12.2087(7) 
_cell_length_c                    16.1936(10) 
_cell_angle_alpha                 97.7730(10) 
_cell_angle_beta                  103.4560(10) 
_cell_angle_gamma                 104.2300(10) 
_cell_volume                      2124.7(2) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.98 
_exptl_crystal_size_mid           0.64 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.191 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              808 
_exptl_absorpt_coefficient_mu     0.269 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.7634 
_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   'Smart CCD 1000' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11476 
_diffrn_reflns_av_R_equivalents   0.0248 
_diffrn_reflns_av_sigmaI/netI     0.0665 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.97 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7439 
_reflns_number_gt                 3736 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens SHELXTL' 
_computing_cell_refinement        'Siemens SHELXTL' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Bruker 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^)+(0.1155P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7439 
_refine_ls_number_parameters      509 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.1165 
_refine_ls_R_factor_gt            0.0597 
_refine_ls_wR_factor_ref          0.1882 
_refine_ls_wR_factor_gt           0.1583 
_refine_ls_goodness_of_fit_ref    0.858 
_refine_ls_restrained_S_all       0.861 
_refine_ls_shift/su_max           0.721 
_refine_ls_shift/su_mean          0.028 

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 
K1 K 0.22008(8) 0.88439(7) 0.23368(5) 0.0652(3) Uani 1 1 d . . . 
K2 K 0.0000 1.0000 0.5000 0.0690(4) Uani 1 2 d S . . 
C1 C 0.1467(3) 1.1919(2) 0.43650(19) 0.0448(8) Uani 1 1 d . . . 
C2 C 0.0390(3) 1.2239(2) 0.44605(19) 0.0433(7) Uani 1 1 d . . . 
C11 C 0.2650(3) 1.2514(3) 0.5087(2) 0.0555(9) Uani 1 1 d . . . 
H11A H 0.2649 1.2122 0.5570 0.067 Uiso 1 1 calc R . . 
H11B H 0.3347 1.2437 0.4877 0.067 Uiso 1 1 calc R . . 
C12 C 0.2817(3) 1.3775(3) 0.5408(2) 0.0542(9) Uani 1 1 d . . . 
C13 C 0.3935(4) 1.4614(3) 0.5617(2) 0.0682(10) Uani 1 1 d . . . 
H13A H 0.4634 1.4411 0.5556 0.082 Uiso 1 1 calc R . . 
C14 C 0.4021(5) 1.5752(3) 0.5916(3) 0.0791(12) Uani 1 1 d . . . 
H14A H 0.4779 1.6311 0.6060 0.095 Uiso 1 1 calc R . . 
C15 C 0.3000(5) 1.6065(3) 0.6001(2) 0.0807(13) Uani 1 1 d . . . 
H15A H 0.3062 1.6835 0.6199 0.097 Uiso 1 1 calc R . . 
C16 C 0.1877(4) 1.5237(3) 0.5795(2) 0.0659(10) Uani 1 1 d . . . 
H16A H 0.1181 1.5450 0.5851 0.079 Uiso 1 1 calc R . . 
C17 C 0.1780(3) 1.4082(3) 0.5501(2) 0.0523(9) Uani 1 1 d . . . 
C18 C 0.0590(3) 1.3132(3) 0.5275(2) 0.0542(9) Uani 1 1 d . . . 
H18A H -0.0089 1.3470 0.5195 0.065 Uiso 1 1 calc R . . 
H18B H 0.0578 1.2743 0.5759 0.065 Uiso 1 1 calc R . . 
C31 C 0.4333(6) 1.0813(5) 0.1393(4) 0.127(2) Uani 1 1 d . . . 
H31A H 0.4370 1.1505 0.1156 0.153 Uiso 1 1 calc R . . 
H31B H 0.4822 1.0395 0.1143 0.153 Uiso 1 1 calc R . . 
C32 C 0.4852(6) 1.1134(4) 0.2323(4) 0.122(2) Uani 1 1 d . . . 
H32A H 0.5712 1.1576 0.2461 0.147 Uiso 1 1 calc R . . 
H32B H 0.4416 1.1614 0.2572 0.147 Uiso 1 1 calc R . . 
C33 C 0.5343(5) 1.0372(5) 0.3561(4) 0.1096(17) Uani 1 1 d . . . 
H33A H 0.4948 1.0830 0.3874 0.132 Uiso 1 1 calc R . . 
H33B H 0.6197 1.0814 0.3668 0.132 Uiso 1 1 calc R . . 
C34 C 0.5285(4) 0.9291(5) 0.3871(3) 0.1012(15) Uani 1 1 d . . . 
H34A H 0.5641 0.8815 0.3535 0.121 Uiso 1 1 calc R . . 
H34B H 0.5764 0.9459 0.4474 0.121 Uiso 1 1 calc R . . 
C35 C 0.3931(5) 0.7633(5) 0.4056(3) 0.1112(17) Uani 1 1 d . . . 
H35A H 0.4339 0.7765 0.4670 0.133 Uiso 1 1 calc R . . 
H35B H 0.4323 0.7169 0.3744 0.133 Uiso 1 1 calc R . . 
C36 C 0.2602(5) 0.6999(5) 0.3885(3) 0.1150(18) Uani 1 1 d . . . 
H36A H 0.2521 0.6299 0.4115 0.138 Uiso 1 1 calc R . . 
H36B H 0.2192 0.7477 0.4166 0.138 Uiso 1 1 calc R . . 
C37 C 0.0843(5) 0.6005(5) 0.2730(4) 0.1146(18) Uani 1 1 d . . . 
H37A H 0.0334 0.6383 0.2990 0.138 Uiso 1 1 calc R . . 
H37B H 0.0822 0.5292 0.2936 0.138 Uiso 1 1 calc R . . 
C38 C 0.0360(5) 0.5750(5) 0.1776(4) 0.1107(18) Uani 1 1 d . . . 
H38A H 0.0868 0.5366 0.1519 0.133 Uiso 1 1 calc R . . 
H38B H -0.0473 0.5234 0.1605 0.133 Uiso 1 1 calc R . . 
C39 C -0.0130(6) 0.6575(6) 0.0584(4) 0.130(2) Uani 1 1 d . . . 
H39A H -0.0972 0.6082 0.0420 0.156 Uiso 1 1 calc R . . 
H39B H 0.0343 0.6181 0.0296 0.156 Uiso 1 1 calc R . . 
C40 C -0.0114(5) 0.7631(7) 0.0297(4) 0.140(2) Uani 1 1 d . . . 
H40A H -0.0529 0.7469 -0.0318 0.168 Uiso 1 1 calc R . . 
H40B H -0.0550 0.8049 0.0604 0.168 Uiso 1 1 calc R . . 
C41 C 0.1210(6) 0.9295(6) 0.0162(3) 0.1232(19) Uani 1 1 d . . . 
H41A H 0.0792 0.9756 0.0450 0.148 Uiso 1 1 calc R . . 
H41B H 0.0797 0.9115 -0.0455 0.148 Uiso 1 1 calc R . . 
C42 C 0.2476(6) 0.9972(5) 0.0302(3) 0.1035(16) Uani 1 1 d . . . 
H42A H 0.2860 0.9577 -0.0067 0.124 Uiso 1 1 calc R . . 
H42B H 0.2490 1.0715 0.0147 0.124 Uiso 1 1 calc R . . 
O1 O 0.3134(3) 1.0138(3) 0.1166(2) 0.1006(10) Uani 1 1 d . . . 
O2 O 0.4753(3) 1.0137(3) 0.2674(2) 0.0992(10) Uani 1 1 d . . . 
O3 O 0.4056(3) 0.8684(3) 0.3794(2) 0.0911(9) Uani 1 1 d . . . 
O4 O 0.2056(3) 0.6722(3) 0.2972(2) 0.0938(9) Uani 1 1 d . . . 
O5 O 0.0357(3) 0.6753(3) 0.1474(2) 0.0985(10) Uani 1 1 d . . . 
O6 O 0.1107(4) 0.8307(4) 0.0453(2) 0.1123(11) Uani 1 1 d . . . 
B3 B -0.0950(4) 1.1657(3) 0.3915(3) 0.0516(10) Uani 1 1 d . . . 
H3 H -0.163(3) 1.198(3) 0.424(2) 0.062(9) Uiso 1 1 d . . . 
B4 B -0.1240(4) 1.0285(4) 0.3206(3) 0.0611(11) Uani 1 1 d . . . 
H4 H -0.213(4) 0.964(3) 0.321(2) 0.091(12) Uiso 1 1 d . . . 
B5 B 0.0030(4) 0.9904(4) 0.3077(3) 0.0605(11) Uani 1 1 d . . . 
H5 H 0.002(3) 0.901(3) 0.290(2) 0.069(10) Uiso 1 1 d . . . 
B6 B 0.1501(4) 1.0926(3) 0.3681(3) 0.0534(10) Uani 1 1 d . . . 
H6 H 0.240(3) 1.075(3) 0.378(2) 0.062(9) Uiso 1 1 d . . . 
B7 B -0.0006(4) 1.2695(4) 0.3454(3) 0.0582(11) Uani 1 1 d . . . 
H7 H 0.004(3) 1.359(3) 0.354(2) 0.062(9) Uiso 1 1 d . . . 
B8 B -0.1311(5) 1.1517(4) 0.2781(3) 0.0684(13) Uani 1 1 d . . . 
H8 H -0.205(3) 1.167(3) 0.249(2) 0.074(11) Uiso 1 1 d . . . 
B9 B -0.0761(5) 1.0488(4) 0.2265(3) 0.0724(13) Uani 1 1 d . . . 
H9 H -0.131(3) 1.000(3) 0.162(2) 0.073(10) Uiso 1 1 d . . . 
B10 B 0.0828(5) 1.0885(4) 0.2572(3) 0.0667(12) Uani 1 1 d . . . 
H10 H 0.134(4) 1.071(3) 0.211(3) 0.092(12) Uiso 1 1 d . . . 
B11 B 0.1427(4) 1.2273(4) 0.3326(3) 0.0588(11) Uani 1 1 d . . . 
H11 H 0.225(3) 1.293(3) 0.336(2) 0.066(10) Uiso 1 1 d . . . 
B12 B 0.0086(5) 1.1976(4) 0.2485(3) 0.0690(13) Uani 1 1 d . . . 
H12 H 0.021(3) 1.256(3) 0.202(2) 0.083(11) Uiso 1 1 d . . . 
K3 K 0.5000 0.5000 0.0000 0.0691(4) Uani 1 2 d S . . 
O7 O 0.5694(4) 0.2978(3) 0.0149(2) 0.1156(12) Uani 1 1 d . A . 
O8 O 0.6954(3) 0.5005(2) 0.14064(18) 0.0858(8) Uani 1 1 d . A . 
O9 O 0.5873(4) 0.6839(3) 0.1438(2) 0.1096(11) Uani 1 1 d . A . 
C53 C 0.5572(9) 0.2354(6) -0.0678(4) 0.190(4) Uani 1 1 d . . . 
H53A H 0.5765 0.1633 -0.0627 0.228 Uiso 1 1 calc R A . 
H53B H 0.6144 0.2796 -0.0944 0.228 Uiso 1 1 calc R . . 
C54 C 0.6877(5) 0.3157(4) 0.0733(3) 0.1055(16) Uani 1 1 d . . . 
H54A H 0.7514 0.3520 0.0480 0.127 Uiso 1 1 calc R A . 
H54B H 0.6990 0.2420 0.0833 0.127 Uiso 1 1 calc R . . 
C55 C 0.6991(4) 0.3904(4) 0.1570(3) 0.0946(14) Uani 1 1 d . A . 
H55A H 0.6317 0.3579 0.1803 0.114 Uiso 1 1 calc R . . 
H55B H 0.7762 0.3964 0.1987 0.114 Uiso 1 1 calc R . . 
C56 C 0.7118(5) 0.5805(4) 0.2172(3) 0.0914(14) Uani 1 1 d . . . 
H56A H 0.7905 0.5886 0.2578 0.110 Uiso 1 1 calc R A . 
H56B H 0.6472 0.5531 0.2443 0.110 Uiso 1 1 calc R . . 
C57 C 0.7077(5) 0.6951(4) 0.1949(3) 0.1110(18) Uani 1 1 d . A . 
H57A H 0.7284 0.7529 0.2475 0.133 Uiso 1 1 calc R . . 
H57B H 0.7671 0.7192 0.1629 0.133 Uiso 1 1 calc R . . 
C58 C 0.5709(8) 0.7884(5) 0.1226(5) 0.193(4) Uani 1 1 d . . . 
H58A H 0.6290 0.8194 0.0913 0.232 Uiso 1 1 calc R A . 
H58B H 0.5853 0.8447 0.1750 0.232 Uiso 1 1 calc R . . 
N1 N 0.3241(9) 0.3656(9) 0.0762(7) 0.116(3) Uiso 0.50 1 d P A 1 
C51 C 0.3272(12) 0.3863(12) 0.1373(9) 0.113(4) Uiso 0.50 1 d P A 1 
C52 C 0.3364(11) 0.4672(11) 0.2343(7) 0.110(3) Uiso 0.50 1 d P A 1 
N1' N 0.3117(11) 0.4481(10) 0.0788(8) 0.146(4) Uiso 0.50 1 d PD A 2 
C51' C 0.3202(13) 0.4451(11) 0.1424(8) 0.128(5) Uiso 0.50 1 d PD A 2 
C52' C 0.339(2) 0.3945(19) 0.2270(10) 0.232(10) Uiso 0.50 1 d PD A 2 

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 
K1 0.0593(5) 0.0656(5) 0.0586(5) 0.0090(4) 0.0024(4) 0.0112(4) 
K2 0.0960(9) 0.0603(7) 0.0522(7) 0.0262(6) 0.0210(6) 0.0168(7) 
C1 0.0489(19) 0.0443(17) 0.0424(18) 0.0114(14) 0.0128(15) 0.0140(15) 
C2 0.052(2) 0.0440(17) 0.0393(17) 0.0139(14) 0.0158(15) 0.0184(15) 
C11 0.051(2) 0.056(2) 0.059(2) 0.0088(17) 0.0104(17) 0.0214(18) 
C12 0.058(2) 0.052(2) 0.047(2) 0.0067(16) 0.0065(17) 0.0149(18) 
C13 0.061(3) 0.065(3) 0.064(2) 0.008(2) 0.0039(19) 0.008(2) 
C14 0.086(3) 0.057(3) 0.068(3) 0.011(2) -0.005(2) -0.001(2) 
C15 0.116(4) 0.049(2) 0.056(2) 0.0018(18) -0.008(2) 0.020(3) 
C16 0.088(3) 0.058(2) 0.051(2) 0.0047(18) 0.007(2) 0.033(2) 
C17 0.066(2) 0.052(2) 0.0360(17) 0.0080(15) 0.0068(16) 0.0196(19) 
C18 0.061(2) 0.060(2) 0.0464(19) 0.0070(16) 0.0148(17) 0.0277(19) 
C31 0.145(6) 0.083(4) 0.120(5) 0.003(3) 0.031(4) -0.014(4) 
C32 0.124(5) 0.068(3) 0.137(5) 0.013(3) 0.012(4) -0.013(3) 
C33 0.076(3) 0.101(4) 0.114(4) -0.002(3) -0.010(3) 0.006(3) 
C34 0.060(3) 0.115(4) 0.101(4) 0.007(3) -0.017(2) 0.022(3) 
C35 0.124(5) 0.116(4) 0.085(4) 0.033(3) 0.004(3) 0.035(4) 
C36 0.121(5) 0.140(5) 0.073(3) 0.045(3) 0.011(3) 0.019(4) 
C37 0.088(4) 0.110(4) 0.123(5) 0.030(4) 0.028(3) -0.014(3) 
C38 0.096(4) 0.091(4) 0.117(5) 0.014(3) 0.018(3) -0.011(3) 
C39 0.114(5) 0.141(5) 0.084(4) -0.003(4) -0.015(3) 0.000(4) 
C40 0.083(4) 0.190(7) 0.101(4) 0.038(5) -0.023(3) -0.004(5) 
C41 0.133(6) 0.171(6) 0.075(3) 0.044(4) 0.028(3) 0.052(5) 
C42 0.137(5) 0.112(4) 0.068(3) 0.032(3) 0.025(3) 0.042(4) 
O1 0.105(3) 0.110(2) 0.081(2) 0.0216(19) 0.028(2) 0.018(2) 
O2 0.079(2) 0.082(2) 0.104(3) -0.0006(19) -0.0011(18) 0.0012(17) 
O3 0.075(2) 0.097(2) 0.090(2) 0.0155(18) 0.0007(16) 0.0278(18) 
O4 0.094(2) 0.094(2) 0.081(2) 0.0280(17) 0.0148(17) 0.0076(19) 
O5 0.087(2) 0.099(2) 0.079(2) 0.0011(19) 0.0009(17) 0.0019(19) 
O6 0.106(3) 0.128(3) 0.086(2) 0.031(2) 0.000(2) 0.023(2) 
B3 0.049(2) 0.058(2) 0.049(2) 0.0162(19) 0.0125(19) 0.017(2) 
B4 0.061(3) 0.065(3) 0.043(2) 0.008(2) 0.006(2) 0.003(2) 
B5 0.083(3) 0.050(2) 0.044(2) 0.0077(19) 0.013(2) 0.015(2) 
B6 0.064(3) 0.047(2) 0.054(2) 0.0121(19) 0.021(2) 0.020(2) 
B7 0.072(3) 0.058(2) 0.052(2) 0.023(2) 0.017(2) 0.026(2) 
B8 0.066(3) 0.083(3) 0.052(3) 0.022(2) -0.001(2) 0.024(3) 
B9 0.093(4) 0.076(3) 0.034(2) 0.008(2) 0.006(2) 0.012(3) 
B10 0.095(4) 0.070(3) 0.041(2) 0.011(2) 0.030(2) 0.026(3) 
B11 0.068(3) 0.063(3) 0.054(2) 0.023(2) 0.028(2) 0.018(2) 
B12 0.096(4) 0.075(3) 0.044(2) 0.026(2) 0.023(2) 0.027(3) 
K3 0.0749(8) 0.0651(7) 0.0511(7) -0.0019(6) 0.0026(6) 0.0125(6) 
O7 0.139(3) 0.076(2) 0.098(2) -0.0080(18) -0.016(2) 0.031(2) 
O8 0.086(2) 0.0810(19) 0.0698(18) 0.0119(16) 0.0022(15) 0.0079(16) 
O9 0.128(3) 0.085(2) 0.083(2) -0.0120(18) -0.010(2) 0.024(2) 
C53 0.280(10) 0.146(6) 0.106(5) -0.047(4) -0.046(6) 0.126(6) 
C54 0.110(4) 0.088(3) 0.101(4) 0.008(3) -0.009(3) 0.040(3) 
C55 0.087(3) 0.085(3) 0.095(4) 0.029(3) -0.001(3) 0.012(3) 
C56 0.100(4) 0.094(3) 0.052(2) -0.005(2) -0.007(2) 0.013(3) 
C57 0.121(5) 0.094(4) 0.073(3) -0.017(3) -0.013(3) 0.005(3) 
C58 0.274(10) 0.075(4) 0.142(6) -0.047(4) -0.096(6) 0.073(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 
K1 O5 2.833(3) . ? 
K1 O1 2.863(3) . ? 
K1 O3 2.870(3) . ? 
K1 O2 2.885(3) . ? 
K1 O4 2.896(3) . ? 
K1 O6 2.932(3) . ? 
K1 B10 3.301(5) . ? 
K1 B5 3.479(5) . ? 
K1 B6 3.495(4) . ? 
K2 C2 2.943(3) 2_576 ? 
K2 C2 2.943(3) . ? 
K2 C1 2.994(3) 2_576 ? 
K2 C1 2.994(3) . ? 
K2 B4 3.036(4) . ? 
K2 B4 3.036(4) 2_576 ? 
K2 B3 3.092(4) 2_576 ? 
K2 B3 3.092(4) . ? 
K2 B5 3.109(4) . ? 
K2 B5 3.109(4) 2_576 ? 
K2 B6 3.212(4) 2_576 ? 
K2 B6 3.212(4) . ? 
C1 C2 1.437(4) . ? 
C1 C11 1.524(4) . ? 
C1 B6 1.542(5) . ? 
C1 B11 1.787(5) . ? 
C2 C18 1.525(4) . ? 
C2 B3 1.537(5) . ? 
C2 B7 1.789(5) . ? 
C11 C12 1.507(4) . ? 
C12 C13 1.380(5) . ? 
C12 C17 1.383(5) . ? 
C13 C14 1.379(5) . ? 
C14 C15 1.366(6) . ? 
C15 C16 1.378(6) . ? 
C16 C17 1.394(5) . ? 
C17 C18 1.503(5) . ? 
C31 O1 1.370(6) . ? 
C31 C32 1.445(7) . ? 
C32 O2 1.403(6) . ? 
C33 O2 1.396(6) . ? 
C33 C34 1.467(7) . ? 
C34 O3 1.408(5) . ? 
C35 O3 1.390(5) . ? 
C35 C36 1.492(7) . ? 
C36 O4 1.424(5) . ? 
C37 O4 1.399(5) . ? 
C37 C38 1.477(7) . ? 
C38 O5 1.379(6) . ? 
C39 O5 1.387(6) . ? 
C39 C40 1.425(8) . ? 
C40 O6 1.402(6) . ? 
C41 O6 1.342(6) . ? 
C41 C42 1.450(7) . ? 
C42 O1 1.392(5) . ? 
B3 B8 1.761(6) . ? 
B3 B4 1.806(6) . ? 
B3 B7 1.824(6) . ? 
B4 B5 1.704(7) . ? 
B4 B8 1.749(6) . ? 
B4 B9 1.769(6) . ? 
B5 B10 1.743(6) . ? 
B5 B9 1.760(6) . ? 
B5 B6 1.814(6) . ? 
B6 B10 1.774(6) . ? 
B6 B11 1.830(6) . ? 
B7 B12 1.731(6) . ? 
B7 B8 1.815(7) . ? 
B7 B11 1.910(6) . ? 
B8 B9 1.746(7) . ? 
B8 B12 1.781(7) . ? 
B9 B10 1.724(7) . ? 
B9 B12 1.783(7) . ? 
B10 B12 1.761(7) . ? 
B10 B11 1.820(6) . ? 
B11 B12 1.738(7) . ? 
K3 O9 2.803(3) 2_665 ? 
K3 O9 2.803(3) . ? 
K3 O7 2.802(3) 2_665 ? 
K3 O7 2.802(3) . ? 
K3 O8 2.818(3) 2_665 ? 
K3 O8 2.818(3) . ? 
K3 N1 2.913(10) 2_665 ? 
K3 N1 2.913(10) . ? 
K3 N1' 2.770(12) . ? 
K3 N1' 2.770(12) 2_665 ? 
K3 C51' 3.482(14) . ? 
K3 C51' 3.482(14) 2_665 ? 
O7 C53 1.405(6) . ? 
O7 C54 1.426(5) . ? 
O8 C55 1.413(5) . ? 
O8 C56 1.414(5) . ? 
O9 C57 1.416(6) . ? 
O9 C58 1.412(6) . ? 
C53 C58 1.483(9) 2_665 ? 
C54 C55 1.486(6) . ? 
C56 C57 1.500(6) . ? 
C58 C53 1.483(9) 2_665 ? 
N1 C51 0.976(13) . ? 
C51 C52 1.705(17) . ? 
N1' C51' 1.018(4) . ? 
C51' C52' 1.570(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 
O5 K1 O1 112.88(10) . . ? 
O5 K1 O3 115.69(10) . . ? 
O1 K1 O3 114.59(10) . . ? 
O5 K1 O2 145.67(10) . . ? 
O1 K1 O2 56.38(11) . . ? 
O3 K1 O2 58.64(10) . . ? 
O5 K1 O4 57.63(10) . . ? 
O1 K1 O4 143.76(10) . . ? 
O3 K1 O4 58.30(9) . . ? 
O2 K1 O4 109.51(10) . . ? 
O5 K1 O6 57.94(11) . . ? 
O1 K1 O6 55.74(11) . . ? 
O3 K1 O6 148.50(10) . . ? 
O2 K1 O6 107.48(11) . . ? 
O4 K1 O6 109.65(10) . . ? 
O5 K1 B10 107.90(12) . . ? 
O1 K1 B10 82.77(10) . . ? 
O3 K1 B10 118.67(10) . . ? 
O2 K1 B10 102.96(11) . . ? 
O4 K1 B10 133.06(10) . . ? 
O6 K1 B10 91.14(11) . . ? 
O5 K1 B5 90.10(10) . . ? 
O1 K1 B5 111.70(10) . . ? 
O3 K1 B5 109.26(10) . . ? 
O2 K1 B5 124.18(10) . . ? 
O4 K1 B5 103.54(10) . . ? 
O6 K1 B5 101.78(11) . . ? 
B10 K1 B5 29.65(10) . . ? 
O5 K1 B6 119.64(10) . . ? 
O1 K1 B6 102.02(9) . . ? 
O3 K1 B6 89.49(10) . . ? 
O2 K1 B6 94.64(10) . . ? 
O4 K1 B6 112.87(9) . . ? 
O6 K1 B6 121.11(11) . . ? 
B10 K1 B6 30.09(10) . . ? 
B5 K1 B6 30.15(10) . . ? 
C2 K2 C2 180.000(1) 2_576 . ? 
C2 K2 C1 28.00(8) 2_576 2_576 ? 
C2 K2 C1 152.00(8) . 2_576 ? 
C2 K2 C1 152.00(8) 2_576 . ? 
C2 K2 C1 28.00(8) . . ? 
C1 K2 C1 180.0 2_576 . ? 
C2 K2 B4 123.22(10) 2_576 . ? 
C2 K2 B4 56.78(10) . . ? 
C1 K2 B4 114.70(10) 2_576 . ? 
C1 K2 B4 65.30(10) . . ? 
C2 K2 B4 56.78(10) 2_576 2_576 ? 
C2 K2 B4 123.22(10) . 2_576 ? 
C1 K2 B4 65.30(10) 2_576 2_576 ? 
C1 K2 B4 114.70(10) . 2_576 ? 
B4 K2 B4 180.000(1) . 2_576 ? 
C2 K2 B3 29.38(9) 2_576 2_576 ? 
C2 K2 B3 150.62(9) . 2_576 ? 
C1 K2 B3 51.89(10) 2_576 2_576 ? 
C1 K2 B3 128.11(10) . 2_576 ? 
B4 K2 B3 145.74(11) . 2_576 ? 
B4 K2 B3 34.26(11) 2_576 2_576 ? 
C2 K2 B3 150.62(9) 2_576 . ? 
C2 K2 B3 29.38(9) . . ? 
C1 K2 B3 128.11(10) 2_576 . ? 
C1 K2 B3 51.89(10) . . ? 
B4 K2 B3 34.26(11) . . ? 
B4 K2 B3 145.74(11) 2_576 . ? 
B3 K2 B3 180.000(1) 2_576 . ? 
C2 K2 B5 115.09(10) 2_576 . ? 
C2 K2 B5 64.91(10) . . ? 
C1 K2 B5 124.21(10) 2_576 . ? 
C1 K2 B5 55.79(10) . . ? 
B4 K2 B5 32.17(12) . . ? 
B4 K2 B5 147.83(13) 2_576 . ? 
B3 K2 B5 122.62(11) 2_576 . ? 
B3 K2 B5 57.38(11) . . ? 
C2 K2 B5 64.91(10) 2_576 2_576 ? 
C2 K2 B5 115.09(10) . 2_576 ? 
C1 K2 B5 55.79(10) 2_576 2_576 ? 
C1 K2 B5 124.21(10) . 2_576 ? 
B4 K2 B5 147.83(13) . 2_576 ? 
B4 K2 B5 32.17(12) 2_576 2_576 ? 
B3 K2 B5 57.38(11) 2_576 2_576 ? 
B3 K2 B5 122.62(11) . 2_576 ? 
B5 K2 B5 180.000(1) . 2_576 ? 
C2 K2 B6 50.97(9) 2_576 2_576 ? 
C2 K2 B6 129.03(9) . 2_576 ? 
C1 K2 B6 28.50(9) 2_576 2_576 ? 
C1 K2 B6 151.50(9) . 2_576 ? 
B4 K2 B6 123.16(12) . 2_576 ? 
B4 K2 B6 56.84(12) 2_576 2_576 ? 
B3 K2 B6 62.67(11) 2_576 2_576 ? 
B3 K2 B6 117.33(11) . 2_576 ? 
B5 K2 B6 146.70(11) . 2_576 ? 
B5 K2 B6 33.30(11) 2_576 2_576 ? 
C2 K2 B6 129.03(9) 2_576 . ? 
C2 K2 B6 50.97(9) . . ? 
C1 K2 B6 151.50(9) 2_576 . ? 
C1 K2 B6 28.50(9) . . ? 
B4 K2 B6 56.84(12) . . ? 
B4 K2 B6 123.16(12) 2_576 . ? 
B3 K2 B6 117.33(11) 2_576 . ? 
B3 K2 B6 62.67(11) . . ? 
B5 K2 B6 33.30(11) . . ? 
B5 K2 B6 146.70(12) 2_576 . ? 
B6 K2 B6 180.000(1) 2_576 . ? 
C2 C1 C11 115.9(3) . . ? 
C2 C1 B6 126.4(3) . . ? 
C11 C1 B6 117.1(3) . . ? 
C2 C1 B11 96.8(3) . . ? 
C11 C1 B11 116.3(3) . . ? 
B6 C1 B11 66.2(2) . . ? 
C2 C1 K2 74.03(16) . . ? 
C11 C1 K2 107.2(2) . . ? 
B6 C1 K2 83.61(18) . . ? 
B11 C1 K2 134.7(2) . . ? 
C1 C2 C18 115.2(3) . . ? 
C1 C2 B3 127.1(3) . . ? 
C18 C2 B3 116.9(3) . . ? 
C1 C2 B7 98.4(2) . . ? 
C18 C2 B7 115.8(3) . . ? 
B3 C2 B7 66.0(2) . . ? 
C1 C2 K2 77.97(16) . . ? 
C18 C2 K2 105.53(18) . . ? 
B3 C2 K2 80.69(18) . . ? 
B7 C2 K2 135.1(2) . . ? 
C12 C11 C1 113.7(3) . . ? 
C13 C12 C17 119.6(3) . . ? 
C13 C12 C11 123.6(3) . . ? 
C17 C12 C11 116.8(3) . . ? 
C12 C13 C14 120.3(4) . . ? 
C15 C14 C13 120.5(4) . . ? 
C14 C15 C16 119.8(4) . . ? 
C15 C16 C17 120.3(4) . . ? 
C12 C17 C16 119.5(3) . . ? 
C12 C17 C18 117.3(3) . . ? 
C16 C17 C18 123.2(3) . . ? 
C17 C18 C2 113.8(3) . . ? 
O1 C31 C32 111.8(5) . . ? 
O2 C32 C31 109.6(4) . . ? 
O2 C33 C34 110.1(4) . . ? 
O3 C34 C33 110.6(4) . . ? 
O3 C35 C36 110.4(5) . . ? 
O4 C36 C35 108.2(4) . . ? 
O4 C37 C38 109.3(4) . . ? 
O5 C38 C37 110.6(5) . . ? 
O5 C39 C40 112.1(5) . . ? 
O6 C40 C39 109.9(6) . . ? 
O6 C41 C42 113.5(5) . . ? 
O1 C42 C41 110.4(4) . . ? 
C31 O1 C42 116.1(4) . . ? 
C31 O1 K1 121.0(3) . . ? 
C42 O1 K1 122.1(3) . . ? 
C33 O2 C32 112.9(4) . . ? 
C33 O2 K1 110.3(3) . . ? 
C32 O2 K1 110.7(3) . . ? 
C35 O3 C34 113.7(4) . . ? 
C35 O3 K1 118.4(3) . . ? 
C34 O3 K1 117.0(3) . . ? 
C37 O4 C36 113.1(4) . . ? 
C37 O4 K1 111.4(3) . . ? 
C36 O4 K1 108.9(3) . . ? 
C38 O5 C39 113.8(5) . . ? 
C38 O5 K1 120.4(3) . . ? 
C39 O5 K1 118.4(3) . . ? 
C41 O6 C40 113.9(5) . . ? 
C41 O6 K1 109.2(3) . . ? 
C40 O6 K1 106.8(3) . . ? 
C2 B3 B8 118.9(3) . . ? 
C2 B3 B4 116.4(3) . . ? 
B8 B3 B4 58.7(2) . . ? 
C2 B3 B7 63.7(2) . . ? 
B8 B3 B7 60.8(2) . . ? 
B4 B3 B7 104.3(3) . . ? 
C2 B3 K2 69.93(18) . . ? 
B8 B3 K2 127.6(3) . . ? 
B4 B3 K2 71.16(18) . . ? 
B7 B3 K2 124.8(2) . . ? 
B5 B4 B8 109.6(3) . . ? 
B5 B4 B9 60.9(3) . . ? 
B8 B4 B9 59.5(3) . . ? 
B5 B4 B3 116.0(3) . . ? 
B8 B4 B3 59.4(2) . . ? 
B9 B4 B3 110.5(3) . . ? 
B5 B4 K2 76.3(2) . . ? 
B8 B4 K2 131.5(2) . . ? 
B9 B4 K2 134.8(3) . . ? 
B3 B4 K2 74.58(18) . . ? 
B4 B5 B10 109.1(3) . . ? 
B4 B5 B9 61.4(3) . . ? 
B10 B5 B9 58.9(3) . . ? 
B4 B5 B6 115.6(3) . . ? 
B10 B5 B6 59.8(2) . . ? 
B9 B5 B6 110.8(3) . . ? 
B4 B5 K2 71.54(19) . . ? 
B10 B5 K2 132.0(2) . . ? 
B9 B5 K2 130.7(3) . . ? 
B6 B5 K2 76.45(18) . . ? 
B4 B5 K1 167.0(2) . . ? 
B10 B5 K1 69.5(2) . . ? 
B9 B5 K1 109.1(2) . . ? 
B6 B5 K1 75.4(2) . . ? 
K2 B5 K1 119.53(14) . . ? 
C1 B6 B10 118.4(3) . . ? 
C1 B6 B5 116.5(3) . . ? 
B10 B6 B5 58.1(2) . . ? 
C1 B6 B11 63.3(2) . . ? 
B10 B6 B11 60.7(2) . . ? 
B5 B6 B11 104.0(3) . . ? 
C1 B6 K2 67.89(17) . . ? 
B10 B6 K2 124.8(3) . . ? 
B5 B6 K2 70.25(18) . . ? 
B11 B6 K2 120.8(2) . . ? 
C1 B6 K1 168.7(3) . . ? 
B10 B6 K1 68.89(19) . . ? 
B5 B6 K1 74.45(19) . . ? 
B11 B6 K1 118.3(2) . . ? 
K2 B6 K1 116.19(11) . . ? 
B12 B7 C2 123.3(3) . . ? 
B12 B7 B8 60.3(3) . . ? 
C2 B7 B8 104.1(3) . . ? 
B12 B7 B3 108.1(3) . . ? 
C2 B7 B3 50.34(19) . . ? 
B8 B7 B3 57.9(2) . . ? 
B12 B7 B11 56.8(2) . . ? 
C2 B7 B11 81.7(2) . . ? 
B8 B7 B11 105.7(3) . . ? 
B3 B7 B11 111.6(3) . . ? 
B4 B8 B9 60.8(3) . . ? 
B4 B8 B3 61.9(2) . . ? 
B9 B8 B3 113.8(3) . . ? 
B4 B8 B12 105.8(4) . . ? 
B9 B8 B12 60.7(3) . . ? 
B3 B8 B12 108.7(3) . . ? 
B4 B8 B7 107.1(3) . . ? 
B9 B8 B7 108.8(4) . . ? 
B3 B8 B7 61.3(2) . . ? 
B12 B8 B7 57.5(2) . . ? 
B10 B9 B8 111.1(3) . . ? 
B10 B9 B5 60.0(3) . . ? 
B8 B9 B5 107.2(3) . . ? 
B10 B9 B4 107.0(3) . . ? 
B8 B9 B4 59.7(3) . . ? 
B5 B9 B4 57.8(2) . . ? 
B10 B9 B12 60.3(3) . . ? 
B8 B9 B12 60.6(3) . . ? 
B5 B9 B12 105.2(3) . . ? 
B4 B9 B12 104.9(3) . . ? 
B9 B10 B5 61.0(3) . . ? 
B9 B10 B12 61.5(3) . . ? 
B5 B10 B12 106.9(3) . . ? 
B9 B10 B6 114.5(3) . . ? 
B5 B10 B6 62.1(2) . . ? 
B12 B10 B6 109.5(3) . . ? 
B9 B10 B11 109.8(3) . . ? 
B5 B10 B11 107.3(3) . . ? 
B12 B10 B11 58.0(3) . . ? 
B6 B10 B11 61.2(2) . . ? 
B9 B10 K1 118.1(3) . . ? 
B5 B10 K1 80.9(2) . . ? 
B12 B10 K1 168.9(2) . . ? 
B6 B10 K1 81.0(2) . . ? 
B11 B10 K1 128.1(3) . . ? 
B12 B11 C1 124.0(3) . . ? 
B12 B11 B10 59.3(3) . . ? 
C1 B11 B10 104.4(3) . . ? 
B12 B11 B6 108.0(3) . . ? 
C1 B11 B6 50.46(19) . . ? 
B10 B11 B6 58.2(2) . . ? 
B12 B11 B7 56.4(2) . . ? 
C1 B11 B7 83.1(2) . . ? 
B10 B11 B7 104.6(3) . . ? 
B6 B11 B7 112.4(3) . . ? 
B11 B12 B7 66.8(3) . . ? 
B11 B12 B10 62.7(3) . . ? 
B7 B12 B10 115.5(3) . . ? 
B11 B12 B9 110.9(3) . . ? 
B7 B12 B9 111.0(3) . . ? 
B10 B12 B9 58.2(3) . . ? 
B11 B12 B8 115.0(3) . . ? 
B7 B12 B8 62.2(3) . . ? 
B10 B12 B8 107.7(3) . . ? 
B9 B12 B8 58.7(3) . . ? 
O9 K3 O9 180.00(11) 2_665 . ? 
O9 K3 O7 118.75(10) 2_665 2_665 ? 
O9 K3 O7 61.25(10) . 2_665 ? 
O9 K3 O7 61.25(10) 2_665 . ? 
O9 K3 O7 118.75(10) . . ? 
O7 K3 O7 180.000(1) 2_665 . ? 
O9 K3 O8 60.35(10) 2_665 2_665 ? 
O9 K3 O8 119.65(10) . 2_665 ? 
O7 K3 O8 59.95(9) 2_665 2_665 ? 
O7 K3 O8 120.05(9) . 2_665 ? 
O9 K3 O8 119.65(10) 2_665 . ? 
O9 K3 O8 60.35(10) . . ? 
O7 K3 O8 120.05(9) 2_665 . ? 
O7 K3 O8 59.95(9) . . ? 
O8 K3 O8 180.00(12) 2_665 . ? 
O9 K3 N1 92.7(2) 2_665 2_665 ? 
O9 K3 N1 87.3(2) . 2_665 ? 
O7 K3 N1 74.9(2) 2_665 2_665 ? 
O7 K3 N1 105.1(2) . 2_665 ? 
O8 K3 N1 90.0(2) 2_665 2_665 ? 
O8 K3 N1 90.0(2) . 2_665 ? 
O9 K3 N1 87.3(2) 2_665 . ? 
O9 K3 N1 92.7(2) . . ? 
O7 K3 N1 105.1(2) 2_665 . ? 
O7 K3 N1 74.9(2) . . ? 
O8 K3 N1 90.0(2) 2_665 . ? 
O8 K3 N1 90.0(2) . . ? 
N1 K3 N1 180.0 2_665 . ? 
O9 K3 N1' 100.3(3) 2_665 . ? 
O9 K3 N1' 79.7(3) . . ? 
O7 K3 N1' 84.3(3) 2_665 . ? 
O7 K3 N1' 95.7(3) . . ? 
O8 K3 N1' 82.3(3) 2_665 . ? 
O8 K3 N1' 97.7(3) . . ? 
N1 K3 N1' 158.9(3) 2_665 . ? 
N1 K3 N1' 21.1(3) . . ? 
O9 K3 N1' 79.7(3) 2_665 2_665 ? 
O9 K3 N1' 100.3(3) . 2_665 ? 
O7 K3 N1' 95.7(3) 2_665 2_665 ? 
O7 K3 N1' 84.3(3) . 2_665 ? 
O8 K3 N1' 97.7(3) 2_665 2_665 ? 
O8 K3 N1' 82.3(3) . 2_665 ? 
N1 K3 N1' 21.1(3) 2_665 2_665 ? 
N1 K3 N1' 158.9(3) . 2_665 ? 
N1' K3 N1' 180.0(5) . 2_665 ? 
O9 K3 C51' 108.9(2) 2_665 . ? 
O9 K3 C51' 71.1(2) . . ? 
O7 K3 C51' 89.1(2) 2_665 . ? 
O7 K3 C51' 90.9(2) . . ? 
O8 K3 C51' 95.6(2) 2_665 . ? 
O8 K3 C51' 84.4(2) . . ? 
N1 K3 C51' 157.6(3) 2_665 . ? 
N1 K3 C51' 22.4(3) . . ? 
N1' K3 C51' 13.5(3) . . ? 
N1' K3 C51' 166.5(3) 2_665 . ? 
O9 K3 C51' 71.1(2) 2_665 2_665 ? 
O9 K3 C51' 108.9(2) . 2_665 ? 
O7 K3 C51' 90.9(2) 2_665 2_665 ? 
O7 K3 C51' 89.1(2) . 2_665 ? 
O8 K3 C51' 84.4(2) 2_665 2_665 ? 
O8 K3 C51' 95.6(2) . 2_665 ? 
N1 K3 C51' 22.4(3) 2_665 2_665 ? 
N1 K3 C51' 157.6(3) . 2_665 ? 
N1' K3 C51' 166.5(3) . 2_665 ? 
N1' K3 C51' 13.5(3) 2_665 2_665 ? 
C51' K3 C51' 180.0(4) . 2_665 ? 
C53 O7 C54 112.4(5) . . ? 
C53 O7 K3 110.0(3) . . ? 
C54 O7 K3 114.4(3) . . ? 
C55 O8 C56 112.3(3) . . ? 
C55 O8 K3 115.2(2) . . ? 
C56 O8 K3 114.6(3) . . ? 
C57 O9 C58 113.5(4) . . ? 
C57 O9 K3 113.8(3) . . ? 
C58 O9 K3 113.0(3) . . ? 
O7 C53 C58 109.4(7) . 2_665 ? 
O7 C53 K3 48.1(2) . . ? 
C58 C53 K3 80.2(3) 2_665 . ? 
O7 C54 C55 110.1(4) . . ? 
O8 C55 C54 107.6(4) . . ? 
O8 C56 C57 109.2(4) . . ? 
O9 C57 C56 108.6(4) . . ? 
O9 C58 C53 108.2(6) . 2_665 ? 
C51 N1 K3 122.1(11) . . ? 
N1 C51 C52 160.4(16) . . ? 
N1 C51 K3 44.4(9) . . ? 
C52 C51 K3 121.1(7) . . ? 
C51' N1' K3 127.2(13) . . ? 
N1' C51' C52' 158.0(13) . . ? 
N1' C51' K3 39.3(10) . . ? 
C52' C51' K3 132.7(11) . . ? 

_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.488 
_refine_diff_density_min   -0.228 
_refine_diff_density_rms    0.047 

#===END

data_compound 2 

_database_code_CSD	160869


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C22 H43 B10 K O6' 
_chemical_formula_weight          550.76 

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' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'K'  'K'   0.2009   0.2494 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/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                    8.9528(10) 
_cell_length_b                    18.667(2) 
_cell_length_c                    18.642(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.116(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3056.9(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.87 
_exptl_crystal_size_mid           0.65 
_exptl_crystal_size_min           0.51 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.197 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1168 
_exptl_absorpt_coefficient_mu     0.208 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.7498 
_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   'Smart CCD 1000' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14719 
_diffrn_reflns_av_R_equivalents   0.0191 
_diffrn_reflns_av_sigmaI/netI     0.0211 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4787 
_reflns_number_gt                 3350 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens SHELXTL' 
_computing_cell_refinement        'Siemens SHELXTL' 
_computing_data_reduction         'Siemens SHELXTL' 
_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^)+(0.0876P)^2^+1.8160P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4787 
_refine_ls_number_parameters      387 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0859 
_refine_ls_R_factor_gt            0.0634 
_refine_ls_wR_factor_ref          0.1887 
_refine_ls_wR_factor_gt           0.1711 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.039 
_refine_ls_shift/su_max           0.121 
_refine_ls_shift/su_mean          0.013 

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 
K1 K 0.5000 -0.5000 0.5000 0.07247(13) Uani 1 2 d S . . 
O1 O 0.38625(11) -0.47782(5) 0.35439(5) 0.0757(3) Uani 1 1 d . . . 
O2 O 0.66437(10) -0.39218(5) 0.58189(5) 0.0793(3) Uani 1 1 d . . . 
O3 O 0.69880(10) 0.07054(5) 0.61549(5) 0.0771(3) Uani 1 1 d . . . 
O4 O 0.39937(11) 0.11883(5) 0.56957(5) 0.0800(3) Uani 1 1 d . . . 
O5 O 0.19157(10) 0.02971(5) 0.47431(5) 0.0758(3) Uani 1 1 d . . . 
O6 O 0.59508(10) -0.38001(5) 0.43060(5) 0.0725(3) Uani 1 1 d . . . 
C1 C 0.30042(18) -0.24625(7) 0.69914(7) 0.0759(5) Uani 1 1 d . . . 
C2 C 0.2825(2) -0.20547(7) 0.62793(8) 0.0873(6) Uani 1 1 d . . . 
C3 C 0.1632(2) -0.23508(8) 0.56578(8) 0.0886(6) Uani 1 1 d . . . 
H3A H 0.0630 -0.2207 0.5729 0.106 Uiso 1 1 calc R . . 
H3B H 0.1791 -0.2147 0.5200 0.106 Uiso 1 1 calc R . . 
C4 C 0.16909(15) -0.31502(8) 0.56115(7) 0.0699(4) Uani 1 1 d . . . 
C5 C 0.15537(17) -0.35093(10) 0.49570(9) 0.0954(6) Uani 1 1 d . . . 
H5A H 0.1453 -0.3252 0.4523 0.115 Uiso 1 1 calc R . . 
C6 C 0.1565(2) -0.42493(11) 0.49410(12) 0.1270(7) Uani 1 1 d . . . 
H6A H 0.1449 -0.4489 0.4496 0.152 Uiso 1 1 calc R . . 
C7 C 0.1743(2) -0.46199(10) 0.55658(15) 0.1340(9) Uani 1 1 d . . . 
H7A H 0.1776 -0.5118 0.5551 0.161 Uiso 1 1 calc R . . 
C8 C 0.18791(17) -0.42797(9) 0.62303(12) 0.1026(6) Uani 1 1 d . . . 
H8B H 0.1982 -0.4546 0.6659 0.123 Uiso 1 1 calc R . . 
C9 C 0.18611(15) -0.35325(8) 0.62577(8) 0.0718(4) Uani 1 1 d . . . 
C10 C 0.19669(18) -0.31186(9) 0.69534(8) 0.0897(5) Uani 1 1 d . . . 
H10A H 0.2350 -0.3431 0.7363 0.108 Uiso 1 1 calc R . . 
H10B H 0.0955 -0.2963 0.6999 0.108 Uiso 1 1 calc R . . 
C31 C 0.75290(18) -0.41358(9) 0.64967(8) 0.0870(5) Uani 1 1 d . . . 
H31A H 0.7880 -0.3718 0.6791 0.104 Uiso 1 1 calc R . . 
H31B H 0.8412 -0.4404 0.6418 0.104 Uiso 1 1 calc R . . 
C32 C 0.74008(19) -0.34277(8) 0.54380(9) 0.0927(6) Uani 1 1 d . . . 
H32A H 0.8298 -0.3649 0.5315 0.111 Uiso 1 1 calc R . . 
H32B H 0.7722 -0.3014 0.5744 0.111 Uiso 1 1 calc R . . 
C33 C 0.6345(2) -0.31993(8) 0.47589(9) 0.0950(6) Uani 1 1 d . . . 
H33A H 0.5436 -0.2988 0.4881 0.114 Uiso 1 1 calc R . . 
H33B H 0.6834 -0.2842 0.4505 0.114 Uiso 1 1 calc R . . 
C35 C 0.49482(17) -0.36220(8) 0.36371(8) 0.0802(5) Uani 1 1 d . . . 
H35A H 0.5411 -0.3258 0.3379 0.096 Uiso 1 1 calc R . . 
H35B H 0.4003 -0.3432 0.3739 0.096 Uiso 1 1 calc R . . 
C36 C 0.46360(18) -0.42730(9) 0.31789(7) 0.0822(5) Uani 1 1 d . . . 
H36A H 0.4014 -0.4151 0.2709 0.099 Uiso 1 1 calc R . . 
H36B H 0.5585 -0.4476 0.3095 0.099 Uiso 1 1 calc R . . 
C37 C 0.3441(2) -0.54068(9) 0.31197(8) 0.0897(6) Uani 1 1 d . . . 
H37A H 0.4345 -0.5669 0.3060 0.108 Uiso 1 1 calc R . . 
H37B H 0.2881 -0.5277 0.2639 0.108 Uiso 1 1 calc R . . 
C41 C 0.85094(17) 0.06810(10) 0.60916(9) 0.0903(6) Uani 1 1 d . . . 
H41A H 0.9148 0.0856 0.6537 0.108 Uiso 1 1 calc R . . 
H41B H 0.8672 0.0982 0.5690 0.108 Uiso 1 1 calc R . . 
C42 C 0.6482(2) 0.13960(8) 0.63248(8) 0.0899(6) Uani 1 1 d . . . 
H42A H 0.6601 0.1733 0.5944 0.108 Uiso 1 1 calc R . . 
H42B H 0.7086 0.1563 0.6783 0.108 Uiso 1 1 calc R . . 
C43 C 0.48559(19) 0.13509(9) 0.63849(8) 0.0920(5) Uani 1 1 d . . . 
H43A H 0.4721 0.0981 0.6733 0.110 Uiso 1 1 calc R . . 
H43B H 0.4525 0.1804 0.6556 0.110 Uiso 1 1 calc R . . 
C44 C 0.24041(16) 0.11646(9) 0.56813(9) 0.0975(5) Uani 1 1 d . . . 
H44A H 0.2059 0.1623 0.5832 0.117 Uiso 1 1 calc R . . 
H44B H 0.2179 0.0800 0.6016 0.117 Uiso 1 1 calc R . . 
C45 C 0.16109(17) 0.09963(9) 0.49262(9) 0.0929(5) Uani 1 1 d . . . 
H45A H 0.0523 0.1057 0.4889 0.111 Uiso 1 1 calc R . . 
H45B H 0.1945 0.1325 0.4586 0.111 Uiso 1 1 calc R . . 
C46 C 0.10947(16) 0.00630(10) 0.40412(8) 0.0904(6) Uani 1 1 d . . . 
H46A H 0.1346 0.0369 0.3661 0.108 Uiso 1 1 calc R . . 
H46B H 0.0009 0.0100 0.4027 0.108 Uiso 1 1 calc R . . 
B9 B 0.5445(2) -0.1597(2) 0.76729(12) 0.2304(16) Uani 1 1 d . . . 
H9 H 0.6285 -0.1612 0.8188 0.277 Uiso 1 1 calc R . . 
B4 B 0.5996(2) -0.19326(14) 0.69335(12) 0.1038(8) Uani 1 1 d . . . 
H4 H 0.7210(17) -0.2005(9) 0.6880(8) 0.108(5) Uiso 1 1 d . . . 
B8 B 0.5123(3) -0.11082(11) 0.66955(13) 0.1118(7) Uani 1 1 d . . . 
H8 H 0.5849(19) -0.0697(10) 0.6583(9) 0.131(6) Uiso 1 1 d . . . 
B12 B 0.3751(3) -0.09134(13) 0.72090(14) 0.1201(9) Uani 1 1 d . . . 
H12 H 0.340(3) -0.0326(13) 0.7270(12) 0.180(9) Uiso 1 1 d . . . 
B11 B 0.3951(5) -0.1380(3) 0.7855(3) 0.253(2) Uani 1 1 d . . . 
H11 H 0.4061 -0.1165 0.8412 0.304 Uiso 1 1 calc R . . 
B10 B 0.3579(3) -0.2072(2) 0.77219(11) 0.1728(16) Uani 1 1 d . . . 
H10 H 0.3583 -0.2224 0.8292 0.207 Uiso 1 1 calc R . . 
B5 B 0.4823(2) -0.25088(11) 0.73233(16) 0.1154(9) Uani 1 1 d . . . 
H5 H 0.501(3) -0.3139(15) 0.7507(16) 0.241(12) Uiso 1 1 d . . . 
H1 H 0.4899(12) -0.2526(5) 0.6683(6) 0.049(3) Uiso 1 1 d . . . 
B3 B 0.4552(2) -0.18372(12) 0.61490(11) 0.0995(7) Uani 1 1 d . . . 
H3 H 0.487(2) -0.1842(10) 0.5581(10) 0.137(6) Uiso 1 1 d . . . 
B7 B 0.3229(3) -0.11973(10) 0.63206(11) 0.0979(7) Uani 1 1 d . . . 
H7 H 0.259(2) -0.0829(11) 0.5800(10) 0.147(7) Uiso 1 1 d . . . 
B6 B 0.2332(4) -0.1555(2) 0.69562(18) 0.1674(15) Uani 1 1 d . . . 
K2 K 0.5000 0.0000 0.5000 0.09001(16) Uani 1 2 d S . . 
H6 H 0.063(3) -0.1551(14) 0.6840(14) 0.213(10) Uiso 1 1 d . . . 

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 
K1 0.0732(2) 0.0846(3) 0.0551(2) 0.0058(2) 0.00122(18) -0.0269(2) 
O1 0.0852(6) 0.0858(6) 0.0534(5) -0.0001(5) 0.0064(4) -0.0100(5) 
O2 0.0778(6) 0.0899(6) 0.0666(5) -0.0039(5) 0.0049(4) -0.0224(5) 
O3 0.0735(5) 0.0863(6) 0.0720(5) 0.0038(5) 0.0151(4) -0.0182(5) 
O4 0.0953(6) 0.0756(6) 0.0779(5) -0.0027(5) 0.0386(4) 0.0022(5) 
O5 0.0620(5) 0.0835(6) 0.0826(5) 0.0211(5) 0.0159(4) 0.0177(5) 
O6 0.0811(5) 0.0656(5) 0.0708(5) 0.0038(4) 0.0144(4) -0.0057(5) 
C1 0.1073(10) 0.0686(8) 0.0525(6) 0.0091(6) 0.0174(7) 0.0175(8) 
C2 0.1377(13) 0.0520(8) 0.0604(8) 0.0037(7) -0.0107(8) 0.0115(8) 
C3 0.1170(12) 0.0758(9) 0.0626(8) 0.0091(7) -0.0085(8) 0.0034(9) 
C4 0.0647(7) 0.0734(8) 0.0725(8) -0.0044(7) 0.0154(6) -0.0072(7) 
C5 0.0832(9) 0.1142(12) 0.0911(9) -0.0325(9) 0.0222(8) -0.0245(9) 
C6 0.0940(11) 0.1238(13) 0.1665(15) -0.0745(11) 0.0334(11) -0.0159(10) 
C7 0.0866(11) 0.0762(11) 0.234(2) -0.0397(14) 0.0171(14) -0.0117(9) 
C8 0.0734(9) 0.0795(10) 0.1515(15) 0.0277(10) 0.0133(10) -0.0117(8) 
C9 0.0597(7) 0.0674(8) 0.0891(8) 0.0134(7) 0.0164(6) -0.0057(6) 
C10 0.0890(9) 0.1102(11) 0.0734(8) 0.0309(8) 0.0246(7) -0.0051(9) 
C31 0.0874(9) 0.0961(10) 0.0695(8) -0.0170(8) -0.0050(7) -0.0192(8) 
C32 0.1040(10) 0.0795(9) 0.0939(10) -0.0132(8) 0.0169(8) -0.0379(8) 
C33 0.1252(12) 0.0667(9) 0.0925(10) -0.0024(8) 0.0195(9) -0.0193(9) 
C35 0.0865(9) 0.0777(9) 0.0769(8) 0.0202(7) 0.0169(7) 0.0020(8) 
C36 0.0870(9) 0.1008(11) 0.0586(7) 0.0151(8) 0.0138(7) -0.0015(9) 
C37 0.1096(11) 0.0974(11) 0.0567(8) -0.0121(8) 0.0027(8) -0.0062(10) 
C41 0.0756(9) 0.1129(12) 0.0788(9) 0.0118(9) 0.0055(7) -0.0193(9) 
C42 0.1336(12) 0.0663(8) 0.0681(8) -0.0096(7) 0.0153(8) -0.0183(9) 
C43 0.1303(11) 0.0724(9) 0.0838(8) -0.0093(8) 0.0467(8) -0.0027(9) 
C44 0.0953(8) 0.0816(10) 0.1340(11) -0.0011(9) 0.0681(7) 0.0154(8) 
C45 0.0729(8) 0.0946(10) 0.1195(11) 0.0282(9) 0.0393(7) 0.0265(8) 
C46 0.0501(7) 0.1401(13) 0.0765(8) 0.0347(9) 0.0009(7) -0.0002(8) 
B9 0.0439(9) 0.539(5) 0.1014(11) -0.1600(17) -0.0040(9) 0.0165(18) 
B4 0.0688(10) 0.1311(17) 0.1119(14) 0.0064(13) 0.0189(10) -0.0203(11) 
B8 0.1346(13) 0.0761(11) 0.1409(15) -0.0155(11) 0.0667(11) -0.0405(10) 
B12 0.1330(17) 0.1023(14) 0.1255(15) -0.0495(12) 0.0265(13) -0.0119(13) 
B11 0.226(4) 0.282(5) 0.213(4) -0.051(4) -0.054(3) 0.082(4) 
B10 0.1014(14) 0.364(4) 0.0585(10) -0.0443(18) 0.0284(10) -0.020(2) 
B5 0.0724(11) 0.0955(13) 0.174(2) 0.0476(13) 0.0144(13) 0.0158(10) 
B3 0.0966(13) 0.1110(15) 0.0894(11) -0.0269(11) 0.0142(10) 0.0060(12) 
B7 0.1334(15) 0.0690(10) 0.0955(11) 0.0249(9) 0.0327(11) 0.0285(10) 
B6 0.130(2) 0.232(4) 0.147(2) 0.012(2) 0.0435(17) 0.004(2) 
K2 0.0537(2) 0.1101(3) 0.1033(3) -0.0451(3) 0.0079(2) 0.0119(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 
K1 O1 2.7406(9) . ? 
K1 O1 2.7406(9) 3_646 ? 
K1 O2 2.7714(10) . ? 
K1 O2 2.7714(9) 3_646 ? 
K1 O6 2.7999(10) . ? 
K1 O6 2.7999(10) 3_646 ? 
K1 C6 3.3619(19) . ? 
K1 C6 3.3619(19) 3_646 ? 
K1 C7 3.362(2) 3_646 ? 
K1 C7 3.362(2) . ? 
O1 C36 1.4191(19) . ? 
O1 C37 1.4245(18) . ? 
O2 C31 1.4136(17) . ? 
O2 C32 1.4141(19) . ? 
O3 C41 1.3905(18) . ? 
O3 C42 1.4221(19) . ? 
O3 K2 2.8389(9) . ? 
O4 C43 1.3988(17) . ? 
O4 C44 1.4188(18) . ? 
O4 K2 2.8044(10) . ? 
O5 C45 1.3893(19) . ? 
O5 C46 1.4396(17) . ? 
O5 K2 2.7662(9) . ? 
O6 C33 1.4073(18) . ? 
O6 C35 1.4281(16) . ? 
C1 C2 1.5118(19) . ? 
C1 C10 1.530(2) . ? 
C1 B10 1.543(3) . ? 
C1 B5 1.629(3) . ? 
C1 B6 1.795(4) . ? 
C2 C3 1.520(2) . ? 
C2 B7 1.639(2) . ? 
C2 B3 1.661(3) . ? 
C2 B6 1.695(4) . ? 
C3 C4 1.496(2) . ? 
C4 C5 1.377(2) . ? 
C4 C9 1.383(2) . ? 
C5 C6 1.382(3) . ? 
C6 C7 1.337(3) . ? 
C7 C8 1.376(3) . ? 
C8 C9 1.396(2) . ? 
C9 C10 1.497(2) . ? 
C31 C37 1.495(2) 3_646 ? 
C32 C33 1.489(2) . ? 
C35 C36 1.481(2) . ? 
C37 C31 1.495(2) 3_646 ? 
C41 C46 1.466(3) 3_656 ? 
C42 C43 1.484(2) . ? 
C44 C45 1.483(2) . ? 
C45 K2 3.5388(16) . ? 
C46 C41 1.466(3) 3_656 ? 
B9 B11 1.498(6) . ? 
B9 B4 1.672(3) . ? 
B9 B5 1.868(4) . ? 
B9 B8 2.008(4) . ? 
B9 B12 2.042(4) . ? 
B4 B8 1.744(3) . ? 
B4 B5 1.755(3) . ? 
B4 B3 1.764(3) . ? 
B8 B7 1.713(3) . ? 
B8 B3 1.718(3) . ? 
B8 B12 1.735(4) . ? 
B12 B11 1.469(6) . ? 
B12 B7 1.716(3) . ? 
B12 B6 1.744(4) . ? 
B11 B10 1.344(7) . ? 
B11 B6 2.020(6) . ? 
B10 B5 1.666(4) . ? 
B10 B6 1.898(5) . ? 
B3 B7 1.755(3) . ? 
B7 B6 1.692(4) . ? 
K2 O5 2.7662(9) 3_656 ? 
K2 O4 2.8044(10) 3_656 ? 
K2 O3 2.8389(9) 3_656 ? 
K2 C45 3.5388(16) 3_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 K1 O1 180.0 . 3_646 ? 
O1 K1 O2 119.49(3) . . ? 
O1 K1 O2 60.51(3) 3_646 . ? 
O1 K1 O2 60.51(3) . 3_646 ? 
O1 K1 O2 119.49(3) 3_646 3_646 ? 
O2 K1 O2 180.0 . 3_646 ? 
O1 K1 O6 60.63(3) . . ? 
O1 K1 O6 119.37(3) 3_646 . ? 
O2 K1 O6 59.81(3) . . ? 
O2 K1 O6 120.19(3) 3_646 . ? 
O1 K1 O6 119.37(3) . 3_646 ? 
O1 K1 O6 60.63(3) 3_646 3_646 ? 
O2 K1 O6 120.19(3) . 3_646 ? 
O2 K1 O6 59.81(3) 3_646 3_646 ? 
O6 K1 O6 180.0 . 3_646 ? 
O1 K1 C6 75.03(4) . . ? 
O1 K1 C6 104.97(4) 3_646 . ? 
O2 K1 C6 95.77(4) . . ? 
O2 K1 C6 84.23(4) 3_646 . ? 
O6 K1 C6 90.52(4) . . ? 
O6 K1 C6 89.48(4) 3_646 . ? 
O1 K1 C6 104.97(4) . 3_646 ? 
O1 K1 C6 75.03(4) 3_646 3_646 ? 
O2 K1 C6 84.23(4) . 3_646 ? 
O2 K1 C6 95.77(4) 3_646 3_646 ? 
O6 K1 C6 89.48(4) . 3_646 ? 
O6 K1 C6 90.52(4) 3_646 3_646 ? 
C6 K1 C6 180.0 . 3_646 ? 
O1 K1 C7 84.28(5) . 3_646 ? 
O1 K1 C7 95.72(5) 3_646 3_646 ? 
O2 K1 C7 85.73(4) . 3_646 ? 
O2 K1 C7 94.27(4) 3_646 3_646 ? 
O6 K1 C7 70.40(4) . 3_646 ? 
O6 K1 C7 109.60(4) 3_646 3_646 ? 
C6 K1 C7 157.05(6) . 3_646 ? 
C6 K1 C7 22.95(6) 3_646 3_646 ? 
O1 K1 C7 95.72(5) . . ? 
O1 K1 C7 84.28(5) 3_646 . ? 
O2 K1 C7 94.27(4) . . ? 
O2 K1 C7 85.73(4) 3_646 . ? 
O6 K1 C7 109.60(4) . . ? 
O6 K1 C7 70.40(4) 3_646 . ? 
C6 K1 C7 22.95(6) . . ? 
C6 K1 C7 157.05(6) 3_646 . ? 
C7 K1 C7 180.0 3_646 . ? 
C36 O1 C37 112.51(11) . . ? 
C36 O1 K1 116.92(7) . . ? 
C37 O1 K1 115.69(8) . . ? 
C31 O2 C32 113.12(11) . . ? 
C31 O2 K1 115.71(9) . . ? 
C32 O2 K1 116.88(8) . . ? 
C41 O3 C42 114.09(12) . . ? 
C41 O3 K2 113.67(8) . . ? 
C42 O3 K2 114.15(8) . . ? 
C43 O4 C44 113.45(12) . . ? 
C43 O4 K2 115.26(9) . . ? 
C44 O4 K2 112.16(8) . . ? 
C45 O5 C46 114.73(11) . . ? 
C45 O5 K2 112.50(8) . . ? 
C46 O5 K2 114.47(8) . . ? 
C33 O6 C35 112.40(11) . . ? 
C33 O6 K1 115.07(9) . . ? 
C35 O6 K1 113.19(8) . . ? 
C2 C1 C10 113.68(11) . . ? 
C2 C1 B10 119.86(18) . . ? 
C10 C1 B10 121.00(17) . . ? 
C2 C1 B5 106.82(15) . . ? 
C10 C1 B5 121.90(13) . . ? 
B10 C1 B5 63.31(15) . . ? 
C2 C1 B6 60.95(13) . . ? 
C10 C1 B6 123.87(16) . . ? 
B10 C1 B6 68.82(19) . . ? 
B5 C1 B6 111.57(15) . . ? 
C1 C2 C3 115.22(13) . . ? 
C1 C2 B7 117.73(12) . . ? 
C3 C2 B7 120.47(13) . . ? 
C1 C2 B3 107.89(13) . . ? 
C3 C2 B3 120.95(14) . . ? 
B7 C2 B3 64.23(13) . . ? 
C1 C2 B6 67.80(16) . . ? 
C3 C2 B6 121.47(17) . . ? 
B7 C2 B6 60.95(17) . . ? 
B3 C2 B6 110.97(16) . . ? 
C4 C3 C2 112.30(12) . . ? 
C5 C4 C9 119.78(14) . . ? 
C5 C4 C3 122.59(13) . . ? 
C9 C4 C3 117.62(13) . . ? 
C4 C5 C6 120.41(17) . . ? 
C7 C6 C5 119.9(2) . . ? 
C7 C6 K1 78.53(12) . . ? 
C5 C6 K1 115.25(11) . . ? 
C6 C7 C8 121.34(18) . . ? 
C6 C7 K1 78.52(13) . . ? 
C8 C7 K1 116.63(11) . . ? 
C7 C8 C9 119.62(18) . . ? 
C4 C9 C8 118.93(15) . . ? 
C4 C9 C10 117.79(13) . . ? 
C8 C9 C10 123.24(15) . . ? 
C9 C10 C1 112.93(13) . . ? 
O2 C31 C37 108.16(12) . 3_646 ? 
O2 C32 C33 109.06(13) . . ? 
O6 C33 C32 109.06(12) . . ? 
O6 C35 C36 109.24(12) . . ? 
O1 C36 C35 108.91(12) . . ? 
O1 C37 C31 108.74(12) . 3_646 ? 
O3 C41 C46 108.55(13) . 3_656 ? 
O3 C42 C43 108.95(13) . . ? 
O4 C43 C42 108.58(13) . . ? 
O4 C44 C45 108.63(13) . . ? 
O5 C45 C44 110.58(13) . . ? 
O5 C45 K2 46.24(6) . . ? 
C44 C45 K2 79.88(8) . . ? 
O5 C46 C41 110.08(12) . 3_656 ? 
B11 B9 B4 134.9(2) . . ? 
B11 B9 B5 96.1(3) . . ? 
B4 B9 B5 59.13(16) . . ? 
B11 B9 B8 96.0(3) . . ? 
B4 B9 B8 55.66(13) . . ? 
B5 B9 B8 96.69(15) . . ? 
B11 B9 B12 45.9(2) . . ? 
B4 B9 B12 101.41(15) . . ? 
B5 B9 B12 105.94(13) . . ? 
B8 B9 B12 50.73(13) . . ? 
B9 B4 B8 71.98(18) . . ? 
B9 B4 B5 66.01(18) . . ? 
B8 B4 B5 111.83(15) . . ? 
B9 B4 B3 111.11(16) . . ? 
B8 B4 B3 58.63(12) . . ? 
B5 B4 B3 90.23(14) . . ? 
B7 B8 B3 61.51(12) . . ? 
B7 B8 B12 59.67(13) . . ? 
B3 B8 B12 109.38(16) . . ? 
B7 B8 B4 112.20(15) . . ? 
B3 B8 B4 61.28(12) . . ? 
B12 B8 B4 112.00(17) . . ? 
B7 B8 B9 106.47(15) . . ? 
B3 B8 B9 98.76(16) . . ? 
B12 B8 B9 65.65(14) . . ? 
B4 B8 B9 52.36(14) . . ? 
B11 B12 B7 125.1(3) . . ? 
B11 B12 B8 109.9(3) . . ? 
B7 B12 B8 59.53(14) . . ? 
B11 B12 B6 77.4(3) . . ? 
B7 B12 B6 58.54(16) . . ? 
B8 B12 B6 105.28(19) . . ? 
B11 B12 B9 47.1(2) . . ? 
B7 B12 B9 104.93(16) . . ? 
B8 B12 B9 63.63(13) . . ? 
B6 B12 B9 97.37(19) . . ? 
B10 B11 B12 115.6(4) . . ? 
B10 B11 B9 84.2(3) . . ? 
B12 B11 B9 87.0(3) . . ? 
B10 B11 B6 65.1(2) . . ? 
B12 B11 B6 57.4(2) . . ? 
B9 B11 B6 107.3(3) . . ? 
B11 B10 C1 130.2(3) . . ? 
B11 B10 B5 112.9(3) . . ? 
C1 B10 B5 60.86(15) . . ? 
B11 B10 B6 74.9(3) . . ? 
C1 B10 B6 61.88(15) . . ? 
B5 B10 B6 105.10(18) . . ? 
C1 B5 B10 55.83(12) . . ? 
C1 B5 B4 116.37(16) . . ? 
B10 B5 B4 112.9(2) . . ? 
C1 B5 B9 107.04(14) . . ? 
B10 B5 B9 65.07(17) . . ? 
B4 B5 B9 54.86(13) . . ? 
C2 B3 B8 106.62(16) . . ? 
C2 B3 B7 57.28(11) . . ? 
B8 B3 B7 59.12(13) . . ? 
C2 B3 B4 114.08(15) . . ? 
B8 B3 B4 60.09(13) . . ? 
B7 B3 B4 109.27(15) . . ? 
C2 B7 B6 61.14(17) . . ? 
C2 B7 B8 107.81(14) . . ? 
B6 B7 B8 108.60(17) . . ? 
C2 B7 B12 111.32(15) . . ? 
B6 B7 B12 61.56(17) . . ? 
B8 B7 B12 60.80(14) . . ? 
C2 B7 B3 58.49(12) . . ? 
B6 B7 B3 106.71(19) . . ? 
B8 B7 B3 59.36(12) . . ? 
B12 B7 B3 108.56(15) . . ? 
B7 B6 C2 57.90(14) . . ? 
B7 B6 B12 59.90(17) . . ? 
C2 B6 B12 107.4(2) . . ? 
B7 B6 C1 101.4(2) . . ? 
C2 B6 C1 51.24(13) . . ? 
B12 B6 C1 114.6(2) . . ? 
B7 B6 B10 115.9(2) . . ? 
C2 B6 B10 94.6(2) . . ? 
B12 B6 B10 81.56(19) . . ? 
C1 B6 B10 49.30(16) . . ? 
B7 B6 B11 98.9(2) . . ? 
C2 B6 B11 117.3(2) . . ? 
B12 B6 B11 45.22(19) . . ? 
C1 B6 B11 86.6(2) . . ? 
B10 B6 B11 40.0(2) . . ? 
O5 K2 O5 180.0 3_656 . ? 
O5 K2 O4 61.48(3) 3_656 3_656 ? 
O5 K2 O4 118.52(3) . 3_656 ? 
O5 K2 O4 118.52(3) 3_656 . ? 
O5 K2 O4 61.48(3) . . ? 
O4 K2 O4 180.00(3) 3_656 . ? 
O5 K2 O3 60.18(3) 3_656 . ? 
O5 K2 O3 119.82(3) . . ? 
O4 K2 O3 120.48(3) 3_656 . ? 
O4 K2 O3 59.52(3) . . ? 
O5 K2 O3 119.82(3) 3_656 3_656 ? 
O5 K2 O3 60.18(3) . 3_656 ? 
O4 K2 O3 59.52(3) 3_656 3_656 ? 
O4 K2 O3 120.48(3) . 3_656 ? 
O3 K2 O3 180.0 . 3_656 ? 
O5 K2 C45 158.73(3) 3_656 . ? 
O5 K2 C45 21.27(3) . . ? 
O4 K2 C45 138.35(3) 3_656 . ? 
O4 K2 C45 41.65(3) . . ? 
O3 K2 C45 101.14(3) . . ? 
O3 K2 C45 78.86(3) 3_656 . ? 
O5 K2 C45 21.27(3) 3_656 3_656 ? 
O5 K2 C45 158.73(3) . 3_656 ? 
O4 K2 C45 41.65(3) 3_656 3_656 ? 
O4 K2 C45 138.35(3) . 3_656 ? 
O3 K2 C45 78.86(3) . 3_656 ? 
O3 K2 C45 101.14(3) 3_656 3_656 ? 
C45 K2 C45 180.00(6) . 3_656 ? 

_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.534 
_refine_diff_density_min   -0.291 
_refine_diff_density_rms    0.040 

#===END