#------------------------------------------------------------------------------
#$Date: 2016-09-20 14:11:36 +0300 (Tue, 20 Sep 2016) $
#$Revision: 186650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/62/1516274.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_1516274
loop_
_publ_author_name
'Araneda, Juan F.'
'Piers, Warren E.'
'Sgro, Michael J.'
'Parvez, Masood'
_publ_section_title
;
 Bronsted acid-catalyzed skeletal rearrangements in polycyclic conjugated
 boracycles: a thermal route to a ladder diborole
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3189
_journal_paper_doi               10.1039/c4sc01201a
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C60 H86 B2 K2 O4'
_chemical_formula_weight         971.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0051(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3128(2)
_cell_length_b                   14.6667(2)
_cell_length_c                   19.3119(4)
_cell_measurement_reflns_used    12507
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2857.13(9)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23720
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+3.5875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                5625
_reflns_number_total             6559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01201a2.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516273--1516276.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1516274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
K1 K 0.68552(5) 0.59508(3) 0.09620(3) 0.03643(15) Uani 1 1 d .
O1 O 0.91104(19) 0.65659(13) 0.07281(10) 0.0482(5) Uani 1 1 d .
O2 O 0.6545(2) 0.63694(18) 0.22397(11) 0.0619(6) Uani 1 1 d .
C1 C 0.5498(2) 0.46478(15) -0.00145(12) 0.0345(5) Uani 1 1 d .
C2 C 0.6159(2) 0.49342(17) -0.05889(11) 0.0343(5) Uani 1 1 d .
C3 C 0.5621(2) 0.57530(17) -0.09054(13) 0.0365(5) Uani 1 1 d .
C4 C 0.6144(3) 0.61064(19) -0.14432(13) 0.0414(6) Uani 1 1 d .
H4 H 0.5795 0.6658 -0.1664 0.050 Uiso 1 1 calc R
C5 C 0.7184(3) 0.56694(19) -0.16742(13) 0.0413(6) Uani 1 1 d .
H5 H 0.7527 0.5932 -0.2048 0.050 Uiso 1 1 calc R
C6 C 0.7724(2) 0.48633(18) -0.13706(13) 0.0397(5) Uani 1 1 d .
H6 H 0.8433 0.4577 -0.1533 0.048 Uiso 1 1 calc R
C7 C 0.7216(2) 0.44778(18) -0.08255(13) 0.0393(5) Uani 1 1 d .
H7 H 0.7564 0.3921 -0.0613 0.047 Uiso 1 1 calc R
C8 C 0.6439(2) 0.30410(15) 0.07270(12) 0.0319(5) Uani 1 1 d .
C9 C 0.6330(2) 0.22431(14) 0.03031(11) 0.0296(4) Uani 1 1 d .
C10 C 0.7068(2) 0.14697(14) 0.05406(11) 0.0292(4) Uani 1 1 d .
H10 H 0.6966 0.0941 0.0250 0.035 Uiso 1 1 calc R
C11 C 0.7952(2) 0.14488(14) 0.11916(11) 0.0293(4) Uani 1 1 d .
C12 C 0.8078(2) 0.22324(15) 0.16002(11) 0.0296(4) Uani 1 1 d .
H12 H 0.8681 0.2235 0.2045 0.036 Uiso 1 1 calc R
C13 C 0.7346(2) 0.30179(14) 0.13781(12) 0.0296(4) Uani 1 1 d .
C14 C 0.5338(2) 0.22239(16) -0.04011(12) 0.0347(5) Uani 1 1 d .
H14 H 0.5340 0.2843 -0.0619 0.042 Uiso 1 1 calc R
C15 C 0.3947(2) 0.20561(17) -0.02739(13) 0.0395(5) Uani 1 1 d .
H15A H 0.3912 0.1455 -0.0057 0.059 Uiso 1 1 calc R
H15B H 0.3306 0.2078 -0.0726 0.059 Uiso 1 1 calc R
H15C H 0.3728 0.2527 0.0043 0.059 Uiso 1 1 calc R
C16 C 0.5650(3) 0.1536(2) -0.09335(13) 0.0485(6) Uani 1 1 d .
H16A H 0.5032 0.1620 -0.1389 0.058 Uiso 1 1 calc R
H16B H 0.5559 0.0917 -0.0759 0.058 Uiso 1 1 calc R
H16C H 0.6560 0.1629 -0.0996 0.058 Uiso 1 1 calc R
C17 C 0.8744(2) 0.06008(15) 0.14481(13) 0.0353(5) Uani 1 1 d .
H17 H 0.9321 0.0745 0.1919 0.042 Uiso 1 1 calc R
C18 C 0.9642(3) 0.0322(2) 0.09556(17) 0.0517(7) Uani 1 1 d .
H18A H 1.0175 -0.0205 0.1154 0.062 Uiso 1 1 calc R
H18B H 1.0231 0.0831 0.0902 0.062 Uiso 1 1 calc R
H18C H 0.9102 0.0162 0.0492 0.062 Uiso 1 1 calc R
C19 C 0.7850(3) -0.01874(17) 0.15539(16) 0.0480(6) Uani 1 1 d .
H19A H 0.8395 -0.0710 0.1752 0.058 Uiso 1 1 calc R
H19B H 0.7291 -0.0358 0.1098 0.058 Uiso 1 1 calc R
H19C H 0.7288 -0.0003 0.1881 0.058 Uiso 1 1 calc R
C20 C 0.7596(2) 0.38702(15) 0.18359(13) 0.0350(5) Uani 1 1 d .
H20 H 0.6851 0.4302 0.1658 0.042 Uiso 1 1 calc R
C21 C 0.8871(3) 0.43335(19) 0.17382(19) 0.0542(8) Uani 1 1 d .
H21A H 0.9626 0.3929 0.1908 0.081 Uiso 1 1 calc R
H21B H 0.8994 0.4904 0.2008 0.081 Uiso 1 1 calc R
H21C H 0.8812 0.4466 0.1235 0.081 Uiso 1 1 calc R
C22 C 0.7611(4) 0.3695(2) 0.26147(15) 0.0604(8) Uani 1 1 d .
H22A H 0.7681 0.4277 0.2869 0.073 Uiso 1 1 calc R
H22B H 0.8372 0.3310 0.2817 0.073 Uiso 1 1 calc R
H22C H 0.6789 0.3386 0.2659 0.073 Uiso 1 1 calc R
C23 C 0.9320(3) 0.63533(19) 0.00369(15) 0.0457(6) Uani 1 1 d .
H23A H 0.8474 0.6177 -0.0280 0.055 Uiso 1 1 calc R
H23B H 0.9953 0.5841 0.0061 0.055 Uiso 1 1 calc R
C24 C 0.9879(3) 0.7205(2) -0.02400(16) 0.0536(7) Uani 1 1 d .
H24A H 1.0762 0.7083 -0.0345 0.064 Uiso 1 1 calc R
H24B H 0.9280 0.7429 -0.0675 0.064 Uiso 1 1 calc R
C25 C 0.9976(4) 0.7881(2) 0.0345(2) 0.0761(11) Uani 1 1 d .
H25A H 0.9225 0.8314 0.0247 0.091 Uiso 1 1 calc R
H25B H 1.0816 0.8228 0.0409 0.091 Uiso 1 1 calc R
C26 C 0.9934(3) 0.7321(2) 0.09895(17) 0.0555(7) Uani 1 1 d .
H26A H 1.0834 0.7114 0.1221 0.067 Uiso 1 1 calc R
H26B H 0.9552 0.7676 0.1335 0.067 Uiso 1 1 calc R
C27 C 0.5251(3) 0.6332(3) 0.23943(19) 0.0783(11) Uani 1 1 d .
H27A H 0.4703 0.5872 0.2091 0.094 Uiso 1 1 calc R
H27B H 0.4809 0.6933 0.2305 0.094 Uiso 1 1 calc R
C28 C 0.5404(3) 0.6086(3) 0.3135(2) 0.0708(10) Uani 1 1 d .
H28A H 0.5215 0.5430 0.3183 0.085 Uiso 1 1 calc R
H28B H 0.4792 0.6446 0.3360 0.085 Uiso 1 1 calc R
C29 C 0.6824(3) 0.6297(3) 0.34702(17) 0.0644(9) Uani 1 1 d .
H29A H 0.6876 0.6777 0.3835 0.077 Uiso 1 1 calc R
H29B H 0.7288 0.5746 0.3691 0.077 Uiso 1 1 calc R
C30 C 0.7413(3) 0.6622(3) 0.28683(17) 0.0594(8) Uani 1 1 d .
H30A H 0.7522 0.7293 0.2889 0.071 Uiso 1 1 calc R
H30B H 0.8293 0.6340 0.2893 0.071 Uiso 1 1 calc R
B1 B 0.5523(3) 0.39281(18) 0.05242(14) 0.0327(5) Uani 1 1 d .
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'
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'
B B 0.0013 0.0007 '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
O1 K1 O2 111.57(6) . .
O1 K1 C1 116.73(7) . .
O2 K1 C1 129.90(7) . .
O1 K1 C1 131.43(7) . 3_665
O2 K1 C1 114.85(7) . 3_665
C1 K1 C1 29.82(9) . 3_665
O1 K1 C15 77.24(6) . 3_665
O2 K1 C15 95.94(8) . 3_665
C1 K1 C15 106.60(6) . 3_665
C1 K1 C15 84.51(6) 3_665 3_665
O1 K1 C2 91.87(6) . .
O2 K1 C2 156.28(6) . .
C1 K1 C2 26.66(6) . .
C1 K1 C2 44.10(6) 3_665 .
C15 K1 C2 92.68(6) 3_665 .
O1 K1 B1 127.01(7) . .
O2 K1 B1 108.95(7) . .
C1 K1 B1 26.49(6) . .
C1 K1 B1 46.18(6) 3_665 .
C15 K1 B1 130.29(6) 3_665 .
C2 K1 B1 50.18(6) . .
O1 K1 C2 157.76(6) . 3_665
O2 K1 C2 90.21(6) . 3_665
C1 K1 C2 43.96(6) . 3_665
C1 K1 C2 26.49(6) 3_665 3_665
C15 K1 C2 96.68(6) 3_665 3_665
C2 K1 C2 66.82(6) . 3_665
B1 K1 C2 43.10(6) . 3_665
O1 K1 B1 110.48(6) . 3_665
O2 K1 B1 125.35(7) . 3_665
C1 K1 B1 45.51(6) . 3_665
C1 K1 B1 25.83(6) 3_665 3_665
C15 K1 B1 61.68(6) 3_665 3_665
C2 K1 B1 42.76(6) . 3_665
B1 K1 B1 68.85(7) . 3_665
C2 K1 B1 49.50(6) 3_665 3_665
O1 K1 C23 22.37(6) . .
O2 K1 C23 133.93(6) . .
C1 K1 C23 94.93(7) . .
C1 K1 C23 109.90(7) 3_665 .
C15 K1 C23 77.66(7) 3_665 .
C2 K1 C23 69.55(6) . .
B1 K1 C23 109.47(6) . .
C2 K1 C23 135.66(6) 3_665 .
B1 K1 C23 91.95(7) 3_665 .
O1 K1 C20 105.73(6) . .
O2 K1 C20 78.90(7) . .
C1 K1 C20 76.18(6) . .
C1 K1 C20 96.45(6) 3_665 .
C15 K1 C20 174.69(6) 3_665 .
C2 K1 C20 91.62(6) . .
B1 K1 C20 51.47(6) . .
C2 K1 C20 82.17(6) 3_665 .
B1 K1 C20 120.32(6) 3_665 .
C23 K1 C20 106.80(7) . .
O1 K1 C14 102.78(6) . 3_665
O2 K1 C14 85.14(7) . 3_665
C1 K1 C14 96.36(6) . 3_665
C1 K1 C14 68.38(6) 3_665 3_665
C15 K1 C14 25.60(6) 3_665 3_665
C2 K1 C14 93.43(6) . 3_665
B1 K1 C14 113.38(6) . 3_665
C2 K1 C14 73.58(6) 3_665 3_665
B1 K1 C14 52.54(6) 3_665 3_665
C23 K1 C14 101.87(6) . 3_665
C20 K1 C14 150.84(6) . 3_665
C26 O1 C23 107.8(2) . .
C26 O1 K1 133.86(17) . .
C23 O1 K1 113.45(14) . .
C30 O2 C27 106.6(2) . .
C30 O2 K1 134.07(17) . .
C27 O2 K1 119.31(18) . .
C1 C1 C2 105.3(2) 3_665 .
C1 C1 B1 112.7(3) 3_665 .
C2 C1 B1 141.9(2) . .
C1 C1 K1 75.69(17) 3_665 .
C2 C1 K1 93.81(13) . .
B1 C1 K1 94.54(14) . .
C1 C1 K1 74.49(16) 3_665 3_665
C2 C1 K1 93.99(13) . 3_665
B1 C1 K1 96.86(14) . 3_665
K1 C1 K1 150.18(9) . 3_665
C3 C2 C7 121.2(2) . .
C3 C2 C1 111.5(2) . .
C7 C2 C1 127.4(2) . .
C3 C2 K1 90.01(14) . .
C7 C2 K1 117.76(14) . .
C1 C2 K1 59.53(11) . .
C3 C2 K1 88.43(13) . 3_665
C7 C2 K1 119.37(15) . 3_665
C1 C2 K1 59.51(11) . 3_665
K1 C2 K1 113.18(6) . 3_665
C4 C3 C2 118.1(2) . .
C4 C3 B1 133.6(2) . 3_665
C2 C3 B1 108.3(2) . 3_665
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 121.6(2) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 119.1(2) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C2 118.9(2) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
C13 C8 C9 117.06(19) . .
C13 C8 B1 119.10(19) . .
C9 C8 B1 123.71(19) . .
C10 C9 C8 120.71(19) . .
C10 C9 C14 119.98(19) . .
C8 C9 C14 119.23(19) . .
C9 C10 C11 121.8(2) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C12 C11 C10 117.57(19) . .
C12 C11 C17 121.00(19) . .
C10 C11 C17 121.43(19) . .
C11 C12 C13 121.97(19) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C8 120.8(2) . .
C12 C13 C20 118.96(19) . .
C8 C13 C20 120.12(19) . .
C16 C14 C9 114.7(2) . .
C16 C14 C15 109.9(2) . .
C9 C14 C15 109.81(19) . .
C16 C14 K1 120.53(15) . 3_665
C9 C14 K1 121.94(14) . 3_665
C15 C14 K1 66.87(12) . 3_665
C16 C14 H14 107.4 . .
C9 C14 H14 107.4 . .
C15 C14 H14 107.4 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C17 C18 112.0(2) . .
C11 C17 C19 111.57(19) . .
C18 C17 C19 110.3(2) . .
C11 C17 H17 107.6 . .
C18 C17 H17 107.6 . .
C19 C17 H17 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C13 C20 C22 113.6(2) . .
C13 C20 C21 109.9(2) . .
C22 C20 C21 111.4(2) . .
C13 C20 K1 116.30(14) . .
C22 C20 K1 125.49(16) . .
C21 C20 K1 70.05(15) . .
C13 C20 H20 107.2 . .
C22 C20 H20 107.2 . .
C21 C20 H20 107.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 C24 106.9(2) . .
C24 C23 K1 134.23(19) . .
O1 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
K1 C23 H23A 68.0 . .
O1 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
K1 C23 H23B 113.2 . .
H23A C23 H23B 108.6 . .
C25 C24 C23 104.5(2) . .
C25 C24 H24A 110.9 . .
C23 C24 H24A 110.9 . .
C25 C24 H24B 110.9 . .
C23 C24 H24B 110.9 . .
H24A C24 H24B 108.9 . .
C24 C25 C26 104.9(3) . .
C24 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
C24 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.8 . .
O1 C26 C25 104.5(2) . .
O1 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
O1 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
O2 C27 C28 107.5(3) . .
O2 C27 H27A 110.2 . .
C28 C27 H27A 110.2 . .
O2 C27 H27B 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C27 C28 C29 105.6(3) . .
C27 C28 H28A 110.6 . .
C29 C28 H28A 110.6 . .
C27 C28 H28B 110.6 . .
C29 C28 H28B 110.6 . .
H28A C28 H28B 108.7 . .
C30 C29 C28 104.3(3) . .
C30 C29 H29A 110.9 . .
C28 C29 H29A 110.9 . .
C30 C29 H29B 110.9 . .
C28 C29 H29B 110.9 . .
H29A C29 H29B 108.9 . .
O2 C30 C29 107.4(2) . .
O2 C30 H30A 110.2 . .
C29 C30 H30A 110.2 . .
O2 C30 H30B 110.2 . .
C29 C30 H30B 110.2 . .
H30A C30 H30B 108.5 . .
C1 B1 C3 102.2(2) . 3_665
C1 B1 C8 132.3(2) . .
C3 B1 C8 125.6(2) 3_665 .
C1 B1 K1 58.97(12) . .
C3 B1 K1 85.78(13) 3_665 .
C8 B1 K1 118.18(14) . .
C1 B1 K1 57.32(12) . 3_665
C3 B1 K1 84.26(13) 3_665 3_665
C8 B1 K1 122.46(14) . 3_665
K1 B1 K1 111.15(7) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.6198(19) .
K1 O2 2.626(2) .
K1 C1 2.841(2) .
K1 C1 2.857(2) 3_665
K1 C15 3.246(3) 3_665
K1 C2 3.289(2) .
K1 B1 3.305(3) .
K1 C2 3.307(2) 3_665
K1 B1 3.370(3) 3_665
K1 C23 3.449(3) .
K1 C20 3.494(2) .
K1 C14 3.527(2) 3_665
O1 C26 1.423(3) .
O1 C23 1.431(3) .
O2 C30 1.400(4) .
O2 C27 1.428(4) .
C1 C1 1.466(4) 3_665
C1 C2 1.479(3) .
C1 B1 1.479(3) .
C1 K1 2.857(2) 3_665
C2 C3 1.408(4) .
C2 C7 1.433(3) .
C2 K1 3.307(2) 3_665
C3 C4 1.368(3) .
C3 B1 1.585(4) 3_665
C4 C5 1.400(3) .
C4 H4 0.9500 .
C5 C6 1.384(4) .
C5 H5 0.9500 .
C6 C7 1.390(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.403(3) .
C8 C9 1.419(3) .
C8 B1 1.608(3) .
C9 C10 1.390(3) .
C9 C14 1.523(3) .
C10 C11 1.391(3) .
C10 H10 0.9500 .
C11 C12 1.385(3) .
C11 C17 1.514(3) .
C12 C13 1.395(3) .
C12 H12 0.9500 .
C13 C20 1.522(3) .
C14 C16 1.522(3) .
C14 C15 1.525(3) .
C14 K1 3.527(2) 3_665
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.515(4) .
C17 C19 1.519(4) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.523(4) .
C20 C21 1.526(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.519(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.490(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.499(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.451(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.506(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.497(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
B1 C3 1.585(4) 3_665
B1 K1 3.370(3) 3_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 K1 O1 C26 -28.5(3) . .
C1 K1 O1 C26 165.3(2) . .
C1 K1 O1 C26 133.6(2) 3_665 .
C15 K1 O1 C26 62.9(3) 3_665 .
C2 K1 O1 C26 155.3(3) . .
B1 K1 O1 C26 -165.8(2) . .
C2 K1 O1 C26 139.1(3) 3_665 .
B1 K1 O1 C26 115.8(3) 3_665 .
C23 K1 O1 C26 151.5(3) . .
C20 K1 O1 C26 -112.5(3) . .
C14 K1 O1 C26 61.3(3) 3_665 .
O2 K1 O1 C23 -179.96(17) . .
C1 K1 O1 C23 13.80(19) . .
C1 K1 O1 C23 -17.9(2) 3_665 .
C15 K1 O1 C23 -88.55(18) 3_665 .
C2 K1 O1 C23 3.77(18) . .
B1 K1 O1 C23 42.7(2) . .
C2 K1 O1 C23 -12.4(3) 3_665 .
B1 K1 O1 C23 -35.70(19) 3_665 .
C20 K1 O1 C23 95.99(18) . .
C14 K1 O1 C23 -90.18(18) 3_665 .
O1 K1 O2 C30 -20.0(3) . .
C1 K1 O2 C30 143.9(3) . .
C1 K1 O2 C30 174.7(3) 3_665 .
C15 K1 O2 C30 -98.6(3) 3_665 .
C2 K1 O2 C30 150.7(3) . .
B1 K1 O2 C30 125.1(3) . .
C2 K1 O2 C30 164.7(3) 3_665 .
B1 K1 O2 C30 -157.9(3) 3_665 .
C23 K1 O2 C30 -20.0(3) . .
C20 K1 O2 C30 82.7(3) . .
C14 K1 O2 C30 -121.8(3) 3_665 .
O1 K1 O2 C27 162.0(3) . .
C1 K1 O2 C27 -34.1(3) . .
C1 K1 O2 C27 -3.3(3) 3_665 .
C15 K1 O2 C27 83.4(3) 3_665 .
C2 K1 O2 C27 -27.4(4) . .
B1 K1 O2 C27 -53.0(3) . .
C2 K1 O2 C27 -13.4(3) 3_665 .
B1 K1 O2 C27 24.1(3) 3_665 .
C23 K1 O2 C27 161.9(3) . .
C20 K1 O2 C27 -95.4(3) . .
C14 K1 O2 C27 60.1(3) 3_665 .
O1 K1 C1 C1 -127.68(18) . 3_665
O2 K1 C1 C1 69.1(2) . 3_665
C15 K1 C1 C1 -43.9(2) 3_665 3_665
C2 K1 C1 C1 -104.9(2) . 3_665
B1 K1 C1 C1 112.3(3) . 3_665
C2 K1 C1 C1 38.40(16) 3_665 3_665
B1 K1 C1 C1 -34.56(16) 3_665 3_665
C23 K1 C1 C1 -122.46(19) . 3_665
C20 K1 C1 C1 131.4(2) . 3_665
C14 K1 C1 C1 -19.90(19) 3_665 3_665
O1 K1 C1 C2 -22.81(16) . .
O2 K1 C1 C2 173.94(14) . .
C1 K1 C1 C2 104.9(2) 3_665 .
C15 K1 C1 C2 60.99(15) 3_665 .
B1 K1 C1 C2 -142.8(2) . .
C2 K1 C1 C2 143.27(14) 3_665 .
B1 K1 C1 C2 70.31(15) 3_665 .
C23 K1 C1 C2 -17.59(15) . .
C20 K1 C1 C2 -123.70(14) . .
C14 K1 C1 C2 84.97(14) 3_665 .
O1 K1 C1 B1 120.02(14) . .
O2 K1 C1 B1 -43.22(18) . .
C1 K1 C1 B1 -112.3(3) 3_665 .
C15 K1 C1 B1 -156.18(14) 3_665 .
C2 K1 C1 B1 142.8(2) . .
C2 K1 C1 B1 -73.89(16) 3_665 .
B1 K1 C1 B1 -146.86(15) 3_665 .
C23 K1 C1 B1 125.25(15) . .
C20 K1 C1 B1 19.14(14) . .
C14 K1 C1 B1 -132.20(14) 3_665 .
O1 K1 C1 K1 -127.68(18) . 3_665
O2 K1 C1 K1 69.1(2) . 3_665
C1 K1 C1 K1 0.0 3_665 3_665
C15 K1 C1 K1 -43.9(2) 3_665 3_665
C2 K1 C1 K1 -104.9(2) . 3_665
B1 K1 C1 K1 112.3(3) . 3_665
C2 K1 C1 K1 38.40(16) 3_665 3_665
B1 K1 C1 K1 -34.56(16) 3_665 3_665
C23 K1 C1 K1 -122.46(19) . 3_665
C20 K1 C1 K1 131.4(2) . 3_665
C14 K1 C1 K1 -19.90(19) 3_665 3_665
C1 C1 C2 C3 -0.4(3) 3_665 .
B1 C1 C2 C3 -179.0(3) . .
K1 C1 C2 C3 -76.63(17) . .
K1 C1 C2 C3 74.58(17) 3_665 .
C1 C1 C2 C7 179.5(2) 3_665 .
B1 C1 C2 C7 1.0(5) . .
K1 C1 C2 C7 103.3(2) . .
K1 C1 C2 C7 -105.5(2) 3_665 .
C1 C1 C2 K1 76.2(2) 3_665 .
B1 C1 C2 K1 -102.3(3) . .
K1 C1 C2 K1 151.20(10) 3_665 .
C1 C1 C2 K1 -75.00(19) 3_665 3_665
B1 C1 C2 K1 106.5(3) . 3_665
K1 C1 C2 K1 -151.20(10) . 3_665
O1 K1 C2 C3 -85.13(14) . .
O2 K1 C2 C3 103.5(2) . .
C1 K1 C2 C3 115.1(2) . .
C1 K1 C2 C3 71.47(15) 3_665 .
C15 K1 C2 C3 -7.82(14) 3_665 .
B1 K1 C2 C3 135.68(16) . .
C2 K1 C2 C3 88.30(15) 3_665 .
B1 K1 C2 C3 33.58(13) 3_665 .
C23 K1 C2 C3 -83.60(14) . .
C20 K1 C2 C3 169.07(14) . .
C14 K1 C2 C3 17.80(14) 3_665 .
O1 K1 C2 C7 40.66(18) . .
O2 K1 C2 C7 -130.7(2) . .
C1 K1 C2 C7 -119.1(3) . .
C1 K1 C2 C7 -162.7(2) 3_665 .
C15 K1 C2 C7 117.96(18) 3_665 .
B1 K1 C2 C7 -98.5(2) . .
C2 K1 C2 C7 -145.9(2) 3_665 .
B1 K1 C2 C7 159.4(2) 3_665 .
C23 K1 C2 C7 42.19(17) . .
C20 K1 C2 C7 -65.15(18) . .
C14 K1 C2 C7 143.58(18) 3_665 .
O1 K1 C2 C1 159.73(14) . .
O2 K1 C2 C1 -11.6(3) . .
C1 K1 C2 C1 -43.68(16) 3_665 .
C15 K1 C2 C1 -122.97(14) 3_665 .
B1 K1 C2 C1 20.54(13) . .
C2 K1 C2 C1 -26.85(11) 3_665 .
B1 K1 C2 C1 -81.56(15) 3_665 .
C23 K1 C2 C1 161.26(16) . .
C20 K1 C2 C1 53.92(14) . .
C14 K1 C2 C1 -97.34(14) 3_665 .
O1 K1 C2 K1 -173.43(8) . 3_665
O2 K1 C2 K1 15.2(2) . 3_665
C1 K1 C2 K1 26.85(11) . 3_665
C1 K1 C2 K1 -16.83(7) 3_665 3_665
C15 K1 C2 K1 -96.12(8) 3_665 3_665
B1 K1 C2 K1 47.38(8) . 3_665
C2 K1 C2 K1 0.0 3_665 3_665
B1 K1 C2 K1 -54.72(8) 3_665 3_665
C23 K1 C2 K1 -171.90(10) . 3_665
C20 K1 C2 K1 80.77(8) . 3_665
C14 K1 C2 K1 -70.50(8) 3_665 3_665
C7 C2 C3 C4 -0.5(3) . .
C1 C2 C3 C4 179.5(2) . .
K1 C2 C3 C4 122.5(2) . .
K1 C2 C3 C4 -124.3(2) 3_665 .
C7 C2 C3 B1 179.8(2) . 3_665
C1 C2 C3 B1 -0.2(3) . 3_665
K1 C2 C3 B1 -57.21(16) . 3_665
K1 C2 C3 B1 55.97(16) 3_665 3_665
C2 C3 C4 C5 0.0(4) . .
B1 C3 C4 C5 179.6(2) 3_665 .
C3 C4 C5 C6 0.1(4) . .
C4 C5 C6 C7 0.3(4) . .
C5 C6 C7 C2 -0.8(4) . .
C3 C2 C7 C6 0.9(3) . .
C1 C2 C7 C6 -179.1(2) . .
K1 C2 C7 C6 -107.7(2) . .
K1 C2 C7 C6 108.6(2) 3_665 .
C13 C8 C9 C10 1.9(3) . .
B1 C8 C9 C10 -174.0(2) . .
C13 C8 C9 C14 178.7(2) . .
B1 C8 C9 C14 2.7(3) . .
C8 C9 C10 C11 -1.1(3) . .
C14 C9 C10 C11 -177.8(2) . .
C9 C10 C11 C12 -0.2(3) . .
C9 C10 C11 C17 179.6(2) . .
C10 C11 C12 C13 0.5(3) . .
C17 C11 C12 C13 -179.2(2) . .
C11 C12 C13 C8 0.4(3) . .
C11 C12 C13 C20 -176.5(2) . .
C9 C8 C13 C12 -1.6(3) . .
B1 C8 C13 C12 174.5(2) . .
C9 C8 C13 C20 175.3(2) . .
B1 C8 C13 C20 -8.6(3) . .
C10 C9 C14 C16 -26.2(3) . .
C8 C9 C14 C16 157.0(2) . .
C10 C9 C14 C15 98.1(2) . .
C8 C9 C14 C15 -78.7(3) . .
C10 C9 C14 K1 172.59(15) . 3_665
C8 C9 C14 K1 -4.2(3) . 3_665
C12 C11 C17 C18 -119.5(2) . .
C10 C11 C17 C18 60.8(3) . .
C12 C11 C17 C19 116.3(2) . .
C10 C11 C17 C19 -63.4(3) . .
C12 C13 C20 C22 -48.5(3) . .
C8 C13 C20 C22 134.5(3) . .
C12 C13 C20 C21 77.1(3) . .
C8 C13 C20 C21 -99.8(3) . .
C12 C13 C20 K1 154.05(16) . .
C8 C13 C20 K1 -22.9(3) . .
O1 K1 C20 C13 -97.45(15) . .
O2 K1 C20 C13 153.05(16) . .
C1 K1 C20 C13 16.88(15) . .
C1 K1 C20 C13 38.92(16) 3_665 .
C2 K1 C20 C13 -5.05(16) . .
B1 K1 C20 C13 27.65(14) . .
C2 K1 C20 C13 61.29(15) 3_665 .
B1 K1 C20 C13 28.42(18) 3_665 .
C23 K1 C20 C13 -74.16(16) . .
C14 K1 C20 C13 94.96(18) 3_665 .
O1 K1 C20 C22 108.2(2) . .
O2 K1 C20 C22 -1.3(2) . .
C1 K1 C20 C22 -137.5(2) . .
C1 K1 C20 C22 -115.5(2) 3_665 .
C2 K1 C20 C22 -159.4(2) . .
B1 K1 C20 C22 -126.7(2) . .
C2 K1 C20 C22 -93.1(2) 3_665 .
B1 K1 C20 C22 -126.0(2) 3_665 .
C23 K1 C20 C22 131.4(2) . .
C14 K1 C20 C22 -59.4(3) 3_665 .
O1 K1 C20 C21 5.52(16) . .
O2 K1 C20 C21 -103.99(16) . .
C1 K1 C20 C21 119.84(16) . .
C1 K1 C20 C21 141.88(16) 3_665 .
C2 K1 C20 C21 97.92(16) . .
B1 K1 C20 C21 130.62(17) . .
C2 K1 C20 C21 164.25(16) 3_665 .
B1 K1 C20 C21 131.38(15) 3_665 .
C23 K1 C20 C21 28.80(16) . .
C14 K1 C20 C21 -162.08(15) 3_665 .
C26 O1 C23 C24 -21.7(3) . .
K1 O1 C23 C24 137.14(19) . .
C26 O1 C23 K1 -158.8(3) . .
O2 K1 C23 O1 0.0(2) . .
C1 K1 C23 O1 -167.65(17) . .
C1 K1 C23 O1 165.85(17) 3_665 .
C15 K1 C23 O1 86.41(18) 3_665 .
C2 K1 C23 O1 -175.97(19) . .
B1 K1 C23 O1 -144.93(17) . .
C2 K1 C23 O1 173.34(16) 3_665 .
B1 K1 C23 O1 146.84(18) 3_665 .
C20 K1 C23 O1 -90.62(17) . .
C14 K1 C23 O1 94.77(17) 3_665 .
O1 K1 C23 C24 -65.3(3) . .
O2 K1 C23 C24 -65.2(3) . .
C1 K1 C23 C24 127.1(3) . .
C1 K1 C23 C24 100.6(3) 3_665 .
C15 K1 C23 C24 21.1(3) 3_665 .
C2 K1 C23 C24 118.8(3) . .
B1 K1 C23 C24 149.8(2) . .
C2 K1 C23 C24 108.1(3) 3_665 .
B1 K1 C23 C24 81.6(3) 3_665 .
C20 K1 C23 C24 -155.9(2) . .
C14 K1 C23 C24 29.5(3) 3_665 .
O1 C23 C24 C25 0.9(3) . .
K1 C23 C24 C25 42.3(4) . .
C23 C24 C25 C26 18.8(4) . .
C23 O1 C26 C25 33.6(3) . .
K1 O1 C26 C25 -119.0(3) . .
C24 C25 C26 O1 -32.2(4) . .
C30 O2 C27 C28 -29.8(4) . .
K1 O2 C27 C28 148.7(3) . .
O2 C27 C28 C29 19.3(5) . .
C27 C28 C29 C30 -2.5(4) . .
C27 O2 C30 C29 27.9(4) . .
K1 O2 C30 C29 -150.3(2) . .
C28 C29 C30 O2 -15.5(4) . .
C1 C1 B1 C3 1.1(3) 3_665 3_665
C2 C1 B1 C3 179.5(3) . 3_665
K1 C1 B1 C3 77.45(16) . 3_665
K1 C1 B1 C3 -74.94(16) 3_665 3_665
C1 C1 B1 C8 -177.8(2) 3_665 .
C2 C1 B1 C8 0.7(5) . .
K1 C1 B1 C8 -101.4(2) . .
K1 C1 B1 C8 106.2(2) 3_665 .
C1 C1 B1 K1 -76.4(2) 3_665 .
C2 C1 B1 K1 102.1(3) . .
K1 C1 B1 K1 -152.40(11) 3_665 .
C1 C1 B1 K1 76.0(2) 3_665 3_665
C2 C1 B1 K1 -105.5(3) . 3_665
K1 C1 B1 K1 152.40(11) . 3_665
C13 C8 B1 C1 111.0(3) . .
C9 C8 B1 C1 -73.2(3) . .
C13 C8 B1 C3 -67.7(3) . 3_665
C9 C8 B1 C3 108.2(3) . 3_665
C13 C8 B1 K1 38.6(3) . .
C9 C8 B1 K1 -145.52(18) . .
C13 C8 B1 K1 -175.70(15) . 3_665
C9 C8 B1 K1 0.2(3) . 3_665
O1 K1 B1 C1 -75.55(16) . .
O2 K1 B1 C1 146.26(14) . .
C1 K1 B1 C1 39.61(18) 3_665 .
C15 K1 B1 C1 30.49(18) 3_665 .
C2 K1 B1 C1 -20.67(13) . .
C2 K1 B1 C1 77.44(15) 3_665 .
B1 K1 B1 C1 24.72(11) 3_665 .
C23 K1 B1 C1 -59.66(15) . .
C20 K1 B1 C1 -155.99(17) . .
C14 K1 B1 C1 53.34(15) 3_665 .
O1 K1 B1 C3 177.56(12) . 3_665
O2 K1 B1 C3 39.36(15) . 3_665
C1 K1 B1 C3 -106.9(2) . 3_665
C1 K1 B1 C3 -67.28(14) 3_665 3_665
C15 K1 B1 C3 -76.40(15) 3_665 3_665
C2 K1 B1 C3 -127.56(16) . 3_665
C2 K1 B1 C3 -29.46(12) 3_665 3_665
B1 K1 B1 C3 -82.18(14) 3_665 3_665
C23 K1 B1 C3 -166.55(13) . 3_665
C20 K1 B1 C3 97.12(14) . 3_665
C14 K1 B1 C3 -53.56(14) 3_665 3_665
O1 K1 B1 C8 49.07(19) . .
O2 K1 B1 C8 -89.13(17) . .
C1 K1 B1 C8 124.6(2) . .
C1 K1 B1 C8 164.2(2) 3_665 .
C15 K1 B1 C8 155.11(15) 3_665 .
C2 K1 B1 C8 103.95(18) . .
C2 K1 B1 C8 -157.9(2) 3_665 .
B1 K1 B1 C8 149.3(2) 3_665 .
C23 K1 B1 C8 64.96(18) . .
C20 K1 B1 C8 -31.37(15) . .
C14 K1 B1 C8 177.96(15) 3_665 .
O1 K1 B1 K1 -100.27(9) . 3_665
O2 K1 B1 K1 121.54(8) . 3_665
C1 K1 B1 K1 -24.72(11) . 3_665
C1 K1 B1 K1 14.90(7) 3_665 3_665
C15 K1 B1 K1 5.77(12) 3_665 3_665
C2 K1 B1 K1 -45.38(7) . 3_665
C2 K1 B1 K1 52.72(8) 3_665 3_665
B1 K1 B1 K1 0.0 3_665 3_665
C23 K1 B1 K1 -84.37(9) . 3_665
C20 K1 B1 K1 179.29(11) . 3_665
C14 K1 B1 K1 28.62(9) 3_665 3_665
