#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:37:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178660 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/71/4077160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4077160
loop_
_publ_author_name
'Zi, Guofu'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of
 ‘Carbons-Adjacent'nido- andarachno-Carborane Anions of the
 C2B10Systems and Their Metal Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5415
_journal_paper_doi               10.1021/om020809f
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C60 H114 B20 K4 N2 O18'
_chemical_formula_weight         1524.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.7730(10)
_cell_angle_beta                 103.4560(10)
_cell_angle_gamma                104.2300(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6454(7)
_cell_length_b                   12.2087(7)
_cell_length_c                   16.1936(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2124.7(2)
_computing_cell_refinement       'Siemens SHELXTL'
_computing_data_collection       'Siemens SHELXTL'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart CCD 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3736
_reflns_number_total             7439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020809f.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
