#------------------------------------------------------------------------------
#$Date: 2015-06-05 07:37:04 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138235 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/37/4123704.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_4123704
loop_
_publ_author_name
'Ji, Lei'
'Edkins, Robert M.'
'Lorbach, Andreas'
'Krummenacher, Ivo'
'Brückner, Charlotte'
'Eichhorn, Antonius'
'Braunschweig, Holger'
'Engels, Bernd'
'Low, Paul J.'
'Marder, Todd B.'
_publ_section_title
;
 Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and
 2,7-Bis(BMes2)pyrene.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6750
_journal_page_last               6753
_journal_paper_doi               10.1021/jacs.5b03805
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C62 H88 B2 K O8'
_chemical_formula_weight         1022.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-02-04 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 111.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5255(10)
_cell_length_b                   17.0049(14)
_cell_length_c                   13.7893(11)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.494
_cell_measurement_theta_min      2.165
_cell_volume                     2950.5(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.124
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       needle
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²+3.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3883
_reflns_number_total             5826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b03805_si_002.cif
_cod_data_source_block           cmpd_2K
_cod_depositor_comments
'Adding full bibliography for 4123702--4123707.cif.'
_cod_database_code               4123704
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.979
_exptl_absorpt_special_details
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a polyimide microloop (MicroMounts of MiTeGen) and transferred to
stream of cold nitrogen (Oxford Cryostream 700). 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.0000 0.0000 0.5000 0.0301(2) Uani 1 2 d S . P
C1 C 0.46001(19) 0.00175(15) 0.38598(19) 0.0242(5) Uani 1 1 d . . .
B1 B 0.4218(2) 0.00334(18) 0.2668(2) 0.0263(6) Uani 1 1 d . . .
O1 O 0.10147(16) 0.13702(12) 0.5482(2) 0.0565(7) Uani 1 1 d . . .
O2 O 0.15266(15) -0.04964(11) 0.42033(15) 0.0360(5) Uani 1 1 d . . .
C2 C 0.4022(2) 0.03280(16) 0.4449(2) 0.0271(6) Uani 1 1 d . . .
H2 H 0.3346 0.0557 0.4087 0.033 Uiso 1 1 calc R U .
O3 O 0.15611(14) -0.11151(11) 0.60894(15) 0.0359(5) Uani 1 1 d . . .
C3 C 0.43962(19) 0.03127(16) 0.5515(2) 0.0266(6) Uani 1 1 d . . .
H3 H 0.3967 0.0533 0.5857 0.032 Uiso 1 1 calc R U .
C4 C 0.49095(19) -0.04333(15) 0.21336(19) 0.0247(6) Uani 1 1 d . . .
O4 O 0.02926(15) -0.03231(12) 0.70728(15) 0.0375(5) Uani 1 1 d . . .
C6 C 0.5768(2) -0.16281(16) 0.1860(2) 0.0294(6) Uani 1 1 d . . .
H6 H 0.5868 -0.2180 0.1952 0.035 Uiso 1 1 calc R U .
C5 C 0.5082(2) -0.12524(16) 0.2258(2) 0.0266(6) Uani 1 1 d . . .
C7 C 0.6310(2) -0.12236(16) 0.1335(2) 0.0294(6) Uani 1 1 d . . .
C9 C 0.54385(19) -0.00266(15) 0.15699(18) 0.0245(5) Uani 1 1 d . . .
C8 C 0.6121(2) -0.04229(16) 0.1192(2) 0.0288(6) Uani 1 1 d . . .
H8 H 0.6470 -0.0134 0.0822 0.035 Uiso 1 1 calc R U .
C11 C 0.7085(2) -0.16393(18) 0.0957(2) 0.0419(7) Uani 1 1 d . . .
H11A H 0.7071 -0.1395 0.0308 0.063 Uiso 1 1 calc R U .
H11B H 0.6886 -0.2195 0.0829 0.063 Uiso 1 1 calc R U .
H11C H 0.7803 -0.1599 0.1487 0.063 Uiso 1 1 calc R U .
C10 C 0.4534(2) -0.17563(17) 0.2818(2) 0.0353(7) Uani 1 1 d . . .
H10A H 0.4183 -0.2201 0.2374 0.053 Uiso 1 1 calc R U .
H10B H 0.4004 -0.1440 0.2972 0.053 Uiso 1 1 calc R U .
H10C H 0.5062 -0.1953 0.3471 0.053 Uiso 1 1 calc R U .
C13 C 0.31957(19) 0.05233(15) 0.19722(18) 0.0241(6) Uani 1 1 d . . .
C12 C 0.5304(2) 0.08476(16) 0.1396(2) 0.0303(6) Uani 1 1 d . . .
H12A H 0.5685 0.1020 0.0951 0.045 Uiso 1 1 calc R U .
H12B H 0.5591 0.1120 0.2068 0.045 Uiso 1 1 calc R U .
H12C H 0.4547 0.0972 0.1056 0.045 Uiso 1 1 calc R U .
C15 C 0.1487(2) 0.05988(17) 0.0511(2) 0.0302(6) Uani 1 1 d . . .
H15 H 0.0944 0.0342 -0.0042 0.036 Uiso 1 1 calc R U .
C14 C 0.2363(2) 0.01660(16) 0.11296(19) 0.0266(6) Uani 1 1 d . . .
C17 C 0.2188(2) 0.17510(16) 0.1481(2) 0.0288(6) Uani 1 1 d . . .
H17 H 0.2134 0.2296 0.1606 0.035 Uiso 1 1 calc R U .
C16 C 0.1381(2) 0.13948(17) 0.0675(2) 0.0304(6) Uani 1 1 d . . .
C19 C 0.2404(2) -0.06935(17) 0.0878(2) 0.0366(7) Uani 1 1 d . . .
H19A H 0.1771 -0.0831 0.0273 0.055 Uiso 1 1 calc R U .
H19B H 0.2425 -0.1012 0.1478 0.055 Uiso 1 1 calc R U .
H19C H 0.3042 -0.0796 0.0720 0.055 Uiso 1 1 calc R U .
C18 C 0.30803(19) 0.13380(16) 0.21181(19) 0.0259(6) Uani 1 1 d . . .
C20 C 0.0438(2) 0.1858(2) -0.0033(2) 0.0466(8) Uani 1 1 d . . .
H20A H 0.0654 0.2403 -0.0079 0.070 Uiso 1 1 calc R U .
H20B H -0.0128 0.1851 0.0251 0.070 Uiso 1 1 calc R U .
H20C H 0.0178 0.1622 -0.0729 0.070 Uiso 1 1 calc R U .
C21 C 0.3936(2) 0.18159(16) 0.2931(2) 0.0337(6) Uani 1 1 d . . .
H21A H 0.4125 0.2269 0.2596 0.051 Uiso 1 1 calc R U .
H21B H 0.4565 0.1487 0.3259 0.051 Uiso 1 1 calc R U .
H21C H 0.3668 0.2000 0.3462 0.051 Uiso 1 1 calc R U .
C22 C 0.1189(3) -0.0493(2) 0.3104(3) 0.0486(8) Uani 1 1 d . . .
H22A H 0.0693 -0.0936 0.2811 0.058 Uiso 1 1 calc R U .
H22B H 0.1810 -0.0560 0.2894 0.058 Uiso 1 1 calc R U .
C23 C 0.2149(2) -0.11688(17) 0.4667(3) 0.0433(8) Uani 1 1 d . . .
H23A H 0.2782 -0.1195 0.4470 0.052 Uiso 1 1 calc R U .
H23B H 0.1727 -0.1653 0.4417 0.052 Uiso 1 1 calc R U .
C24 C 0.2486(2) -0.11074(18) 0.5824(3) 0.0403(7) Uani 1 1 d . . .
H24A H 0.2954 -0.1555 0.6162 0.048 Uiso 1 1 calc R U .
H24B H 0.2888 -0.0614 0.6071 0.048 Uiso 1 1 calc R U .
C25 C 0.1822(2) -0.1068(2) 0.7181(2) 0.0434(8) Uani 1 1 d . . .
H25A H 0.2242 -0.0586 0.7456 0.052 Uiso 1 1 calc R U .
H25B H 0.2259 -0.1528 0.7526 0.052 Uiso 1 1 calc R U .
C26 C 0.0822(2) -0.10517(19) 0.7412(2) 0.0432(8) Uani 1 1 d . . .
H26A H 0.0352 -0.1491 0.7047 0.052 Uiso 1 1 calc R U .
H26B H 0.0995 -0.1116 0.8170 0.052 Uiso 1 1 calc R U .
C27 C -0.0647(3) -0.0268(2) 0.7306(2) 0.0452(8) Uani 1 1 d . . .
H27A H -0.0463 -0.0295 0.8070 0.054 Uiso 1 1 calc R U .
H27B H -0.1128 -0.0712 0.6981 0.054 Uiso 1 1 calc R U .
C28 C 0.2095(2) 0.1271(2) 0.5591(3) 0.0583(10) Uani 1 1 d . . .
H28A H 0.2174 0.0812 0.5183 0.070 Uiso 1 1 calc R U .
H28B H 0.2551 0.1192 0.6331 0.070 Uiso 1 1 calc R U .
C29 C 0.2387(4) 0.2012(2) 0.5182(5) 0.0962(18) Uani 1 1 d . . .
H29A H 0.3119 0.2174 0.5618 0.115 Uiso 1 1 calc R U .
H29B H 0.2347 0.1938 0.4457 0.115 Uiso 1 1 calc R U .
C30 C 0.1621(3) 0.2605(2) 0.5223(3) 0.0532(9) Uani 1 1 d . . .
H30A H 0.1242 0.2833 0.4524 0.064 Uiso 1 1 calc R U .
H30B H 0.1983 0.3034 0.5709 0.064 Uiso 1 1 calc R U .
C31 C 0.0856(3) 0.21748(17) 0.5606(3) 0.0447(8) Uani 1 1 d . . .
H31A H 0.1005 0.2299 0.6347 0.054 Uiso 1 1 calc R U .
H31B H 0.0114 0.2327 0.5191 0.054 Uiso 1 1 calc R U .
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'
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 O1 180.0 3_556 .
O1 K1 O4 92.88(7) 3_556 3_556
O1 K1 O4 87.12(7) . 3_556
O1 K1 O4 87.12(7) 3_556 .
O1 K1 O4 92.88(7) . .
O4 K1 O4 180.00(8) 3_556 .
O1 K1 O2 91.44(6) 3_556 .
O1 K1 O2 88.56(6) . .
O4 K1 O2 60.40(6) 3_556 .
O4 K1 O2 119.60(6) . .
O1 K1 O2 88.56(6) 3_556 3_556
O1 K1 O2 91.44(6) . 3_556
O4 K1 O2 119.60(6) 3_556 3_556
O4 K1 O2 60.40(6) . 3_556
O2 K1 O2 180.0 . 3_556
O1 K1 O3 103.79(6) 3_556 3_556
O1 K1 O3 76.21(6) . 3_556
O4 K1 O3 61.71(6) 3_556 3_556
O4 K1 O3 118.29(6) . 3_556
O2 K1 O3 120.55(6) . 3_556
O2 K1 O3 59.45(6) 3_556 3_556
O1 K1 O3 76.21(6) 3_556 .
O1 K1 O3 103.79(6) . .
O4 K1 O3 118.29(6) 3_556 .
O4 K1 O3 61.71(6) . .
O2 K1 O3 59.45(6) . .
O2 K1 O3 120.55(6) 3_556 .
O3 K1 O3 180.0 3_556 .
O1 K1 C28 23.07(7) 3_556 3_556
O1 K1 C28 156.93(7) . 3_556
O4 K1 C28 94.97(8) 3_556 3_556
O4 K1 C28 85.03(8) . 3_556
O2 K1 C28 112.45(7) . 3_556
O2 K1 C28 67.55(7) 3_556 3_556
O3 K1 C28 84.56(7) 3_556 3_556
O3 K1 C28 95.44(7) . 3_556
C2 C1 C3 113.7(2) . 3_656
C2 C1 B1 124.6(2) . .
C3 C1 B1 121.8(2) 3_656 .
C1 B1 C13 122.1(2) . .
C1 B1 C4 117.5(2) . .
C13 B1 C4 120.4(2) . .
C31 O1 C28 107.4(2) . .
C31 O1 K1 142.65(18) . .
C28 O1 K1 109.79(18) . .
C22 O2 C23 112.9(2) . .
C22 O2 K1 115.14(17) . .
C23 O2 K1 117.72(16) . .
C3 C2 C1 122.9(2) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C25 O3 C24 111.8(2) . .
C25 O3 K1 111.92(17) . .
C24 O3 K1 114.34(16) . .
C2 C3 C1 123.4(2) . 3_656
C2 C3 H3 118.3 . .
C1 C3 H3 118.3 3_656 .
C5 C4 C9 117.0(2) . .
C5 C4 B1 122.2(2) . .
C9 C4 B1 120.7(2) . .
C26 O4 C27 111.5(2) . .
C26 O4 K1 111.91(16) . .
C27 O4 K1 114.53(16) . .
C7 C6 C5 122.3(2) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C5 C4 120.5(2) . .
C6 C5 C10 117.5(2) . .
C4 C5 C10 122.0(2) . .
C8 C7 C6 117.1(2) . .
C8 C7 C11 121.9(2) . .
C6 C7 C11 121.1(3) . .
C8 C9 C4 120.5(2) . .
C8 C9 C12 118.5(2) . .
C4 C9 C12 120.9(2) . .
C7 C8 C9 122.5(2) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C18 C13 C14 116.0(2) . .
C18 C13 B1 122.7(2) . .
C14 C13 B1 121.2(2) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C16 C15 C14 122.2(2) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C14 C13 121.1(2) . .
C15 C14 C19 117.8(2) . .
C13 C14 C19 121.1(2) . .
C16 C17 C18 122.2(3) . .
C16 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C17 C16 C15 117.4(2) . .
C17 C16 C20 121.5(3) . .
C15 C16 C20 121.1(3) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C18 C13 121.2(2) . .
C17 C18 C21 116.4(2) . .
C13 C18 C21 122.3(2) . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O2 C22 C27 109.3(2) . 3_556
O2 C22 H22A 109.8 . .
C27 C22 H22A 109.8 3_556 .
O2 C22 H22B 109.8 . .
C27 C22 H22B 109.8 3_556 .
H22A C22 H22B 108.3 . .
O2 C23 C24 108.8(2) . .
O2 C23 H23A 109.9 . .
C24 C23 H23A 109.9 . .
O2 C23 H23B 109.9 . .
C24 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
O3 C24 C23 108.7(2) . .
O3 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O3 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O3 C25 C26 109.5(2) . .
O3 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
O3 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
O4 C26 C25 109.4(2) . .
O4 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
O4 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
O4 C27 C22 109.0(2) . 3_556
O4 C27 H27A 109.9 . .
C22 C27 H27A 109.9 3_556 .
O4 C27 H27B 109.9 . .
C22 C27 H27B 109.9 3_556 .
H27A C27 H27B 108.3 . .
O1 C28 C29 105.3(3) . .
O1 C28 H28A 110.7 . .
C29 C28 H28A 110.7 . .
O1 C28 H28B 110.7 . .
C29 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
C30 C29 C28 106.2(3) . .
C30 C29 H29A 110.5 . .
C28 C29 H29A 110.5 . .
C30 C29 H29B 110.5 . .
C28 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C29 C30 C31 105.4(3) . .
C29 C30 H30A 110.7 . .
C31 C30 H30A 110.7 . .
C29 C30 H30B 110.7 . .
C31 C30 H30B 110.7 . .
H30A C30 H30B 108.8 . .
O1 C31 C30 105.9(3) . .
O1 C31 H31A 110.6 . .
C30 C31 H31A 110.6 . .
O1 C31 H31B 110.6 . .
C30 C31 H31B 110.6 . .
H31A C31 H31B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.662(2) 3_556
K1 O1 2.662(2) .
K1 O4 2.7926(19) 3_556
K1 O4 2.7926(19) .
K1 O2 2.8012(18) .
K1 O2 2.8012(18) 3_556
K1 O3 2.8256(19) 3_556
K1 O3 2.8256(19) .
K1 C28 3.416(3) 3_556
C1 C2 1.420(3) .
C1 C3 1.429(3) 3_656
C1 B1 1.531(4) .
B1 C13 1.598(4) .
B1 C4 1.598(4) .
O1 C31 1.405(4) .
O1 C28 1.423(4) .
O2 C22 1.413(4) .
O2 C23 1.425(3) .
C2 C3 1.368(4) .
C2 H2 0.9500 .
O3 C25 1.417(3) .
O3 C24 1.426(3) .
C3 C1 1.429(3) 3_656
C3 H3 0.9500 .
C4 C5 1.412(4) .
C4 C9 1.415(3) .
O4 C26 1.421(4) .
O4 C27 1.424(3) .
C6 C7 1.388(4) .
C6 C5 1.394(4) .
C6 H6 0.9500 .
C5 C10 1.516(4) .
C7 C8 1.386(4) .
C7 C11 1.507(4) .
C9 C8 1.389(4) .
C9 C12 1.506(4) .
C8 H8 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C13 C18 1.417(4) .
C13 C14 1.424(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C15 C16 1.388(4) .
C15 C14 1.390(4) .
C15 H15 0.9500 .
C14 C19 1.508(4) .
C17 C16 1.380(4) .
C17 C18 1.394(4) .
C17 H17 0.9500 .
C16 C20 1.512(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C18 C21 1.518(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.493(4) 3_556
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.494(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.499(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C22 1.493(4) 3_556
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.491(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.461(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.511(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
