#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:23:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178605 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/16/4071632.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_4071632
loop_
_publ_author_name
'So, Cheuk-Wai'
'Watanabe, Daisuke'
'Wakamiya, Atsushi'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Synthesis and Structural Characterization of Pentaarylboroles and Their
 Dianions
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3496
_journal_paper_doi               10.1021/om8002812
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C42 H41 B K2 O2'
_chemical_formula_weight         666.76
_chemical_name_systematic
; 
1,2,3,4,5-pentaphenylborole dianion 
;
_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                106.0948(16)
_cell_angle_beta                 112.6165(17)
_cell_angle_gamma                108.9784(16)
_cell_formula_units_Z            2
_cell_length_a                   12.980(3)
_cell_length_b                   13.155(3)
_cell_length_c                   13.210(3)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.6835
_cell_volume                     1747.4(7)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+0.5033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5399
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8002812-file004.cif
_cod_data_source_block           comp7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1747.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071632
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
B1 B 0.83988(15) 0.18664(14) 0.25079(14) 0.0120(3) Uani 1 1 d .
C1 C 0.73655(13) 0.18644(13) 0.14185(13) 0.0141(3) Uani 1 1 d .
C2 C 0.68510(13) 0.25559(12) 0.19446(13) 0.0130(3) Uani 1 1 d .
C3 C 0.74712(13) 0.29723(12) 0.32320(13) 0.0129(3) Uani 1 1 d .
C4 C 0.84252(13) 0.25986(13) 0.36437(13) 0.0132(3) Uani 1 1 d .
C5 C 0.91740(13) 0.11667(13) 0.24867(13) 0.0149(3) Uani 1 1 d .
C6 C 0.92887(14) 0.05026(13) 0.31583(13) 0.0171(3) Uani 1 1 d .
H1 H 0.8912 0.0507 0.3649 0.020 Uiso 1 1 calc R
C7 C 0.99317(15) -0.01592(14) 0.31301(14) 0.0212(3) Uani 1 1 d .
H2 H 0.9988 -0.0595 0.3597 0.025 Uiso 1 1 calc R
C8 C 1.04920(15) -0.01843(15) 0.24213(14) 0.0239(4) Uani 1 1 d .
H3 H 1.0923 -0.0643 0.2391 0.029 Uiso 1 1 calc R
C9 C 1.04148(15) 0.04680(15) 0.17597(14) 0.0227(3) Uani 1 1 d .
H4 H 1.0801 0.0464 0.1277 0.027 Uiso 1 1 calc R
C10 C 0.97725(14) 0.11301(13) 0.17999(13) 0.0182(3) Uani 1 1 d .
H5 H 0.9738 0.1576 0.1343 0.022 Uiso 1 1 calc R
C11 C 0.70841(13) 0.14978(13) 0.01349(13) 0.0145(3) Uani 1 1 d .
C12 C 0.71331(13) 0.04788(13) -0.05184(13) 0.0169(3) Uani 1 1 d .
H6 H 0.7311 -0.0007 -0.0135 0.020 Uiso 1 1 calc R
C13 C 0.69317(14) 0.01616(14) -0.16978(14) 0.0204(3) Uani 1 1 d .
H7 H 0.6981 -0.0527 -0.2098 0.024 Uiso 1 1 calc R
C14 C 0.66574(14) 0.08399(15) -0.23033(14) 0.0221(3) Uani 1 1 d .
H8 H 0.6518 0.0622 -0.3111 0.026 Uiso 1 1 calc R
C15 C 0.65929(14) 0.18409(14) -0.16957(14) 0.0195(3) Uani 1 1 d .
H9 H 0.6404 0.2313 -0.2094 0.023 Uiso 1 1 calc R
C16 C 0.68004(13) 0.21623(13) -0.05133(13) 0.0163(3) Uani 1 1 d .
H10 H 0.6751 0.2854 -0.0123 0.020 Uiso 1 1 calc R
C17 C 0.58331(13) 0.28037(13) 0.12691(13) 0.0137(3) Uani 1 1 d .
C18 C 0.46539(14) 0.18641(14) 0.02449(13) 0.0163(3) Uani 1 1 d .
H16 H 0.4508 0.1055 -0.0011 0.020 Uiso 1 1 calc R
C19 C 0.36895(14) 0.20790(15) -0.04091(14) 0.0215(3) Uani 1 1 d .
H17 H 0.2892 0.1421 -0.1095 0.026 Uiso 1 1 calc R
C20 C 0.38898(15) 0.32538(15) -0.00605(14) 0.0239(4) Uani 1 1 d .
H18 H 0.3240 0.3407 -0.0517 0.029 Uiso 1 1 calc R
C21 C 0.50422(15) 0.41994(15) 0.09562(15) 0.0228(3) Uani 1 1 d .
H19 H 0.5182 0.5006 0.1205 0.027 Uiso 1 1 calc R
C22 C 0.59976(14) 0.39792(13) 0.16167(14) 0.0178(3) Uani 1 1 d .
H20 H 0.6780 0.4640 0.2320 0.021 Uiso 1 1 calc R
C23 C 0.72022(14) 0.37187(13) 0.40525(13) 0.0140(3) Uani 1 1 d .
C24 C 0.59876(15) 0.33485(14) 0.38951(14) 0.0191(3) Uani 1 1 d .
H21 H 0.5291 0.2596 0.3218 0.023 Uiso 1 1 calc R
C25 C 0.57791(16) 0.40564(16) 0.47071(15) 0.0246(4) Uani 1 1 d .
H22 H 0.4946 0.3780 0.4583 0.030 Uiso 1 1 calc R
C26 C 0.67723(16) 0.51606(15) 0.56962(15) 0.0253(4) Uani 1 1 d .
H23 H 0.6628 0.5638 0.6256 0.030 Uiso 1 1 calc R
C27 C 0.79785(16) 0.55620(14) 0.58603(14) 0.0219(3) Uani 1 1 d .
H24 H 0.8664 0.6327 0.6526 0.026 Uiso 1 1 calc R
C28 C 0.81851(14) 0.48471(13) 0.50525(13) 0.0157(3) Uani 1 1 d .
H25 H 0.9020 0.5132 0.5182 0.019 Uiso 1 1 calc R
C29 C 0.90863(13) 0.27499(12) 0.49052(13) 0.0131(3) Uani 1 1 d .
C30 C 0.84965(14) 0.26594(13) 0.56053(13) 0.0156(3) Uani 1 1 d .
H11 H 0.7641 0.2517 0.5256 0.019 Uiso 1 1 calc R
C31 C 0.91196(15) 0.27713(13) 0.67835(14) 0.0176(3) Uani 1 1 d .
H12 H 0.8683 0.2694 0.7216 0.021 Uiso 1 1 calc R
C32 C 1.03746(15) 0.29953(13) 0.73362(14) 0.0196(3) Uani 1 1 d .
H13 H 1.0809 0.3090 0.8150 0.024 Uiso 1 1 calc R
C33 C 1.09798(14) 0.30776(13) 0.66684(13) 0.0172(3) Uani 1 1 d .
H14 H 1.1835 0.3220 0.7028 0.021 Uiso 1 1 calc R
C34 C 1.03547(14) 0.29549(12) 0.54864(13) 0.0150(3) Uani 1 1 d .
H15 H 1.0793 0.3011 0.5054 0.018 Uiso 1 1 calc R
K1 K 0.92876(3) 0.44417(3) 0.25558(3) 0.01697(9) Uani 1 1 d .
K2 K 0.59306(3) 0.03009(3) 0.22797(3) 0.01828(9) Uani 1 1 d .
O1 O 1.03738(10) 0.43101(10) 0.11648(10) 0.0252(3) Uani 1 1 d .
C35 C 1.01006(15) 0.32280(14) 0.02218(14) 0.0220(3) Uani 1 1 d .
H26 H 0.9783 0.3239 -0.0585 0.026 Uiso 1 1 calc R
H27 H 0.9453 0.2501 0.0138 0.026 Uiso 1 1 calc R
C36 C 1.13677(15) 0.32412(14) 0.06625(15) 0.0228(3) Uani 1 1 d .
H28 H 1.1384 0.2718 -0.0027 0.027 Uiso 1 1 calc R
H29 H 1.1564 0.2979 0.1315 0.027 Uiso 1 1 calc R
C37 C 1.22925(16) 0.45811(15) 0.11711(16) 0.0268(4) Uani 1 1 d .
H30 H 1.2420 0.4739 0.0526 0.032 Uiso 1 1 calc R
H31 H 1.3132 0.4841 0.1884 0.032 Uiso 1 1 calc R
C38 C 1.16231(16) 0.52334(15) 0.15690(16) 0.0270(4) Uani 1 1 d .
H32 H 1.2118 0.5729 0.2478 0.032 Uiso 1 1 calc R
H33 H 1.1545 0.5773 0.1184 0.032 Uiso 1 1 calc R
O2 O 0.65207(11) -0.08983(11) 0.35602(10) 0.0272(3) Uani 1 1 d .
C39 C 0.65228(18) -0.05760(16) 0.46874(16) 0.0310(4) Uani 1 1 d .
H34 H 0.5914 -0.0269 0.4651 0.037 Uiso 1 1 calc R
H35 H 0.7386 0.0058 0.5396 0.037 Uiso 1 1 calc R
C40 C 0.6121(2) -0.17290(18) 0.48128(18) 0.0402(5) Uani 1 1 d .
H36 H 0.6499 -0.1552 0.5692 0.048 Uiso 1 1 calc R
H37 H 0.5180 -0.2209 0.4381 0.048 Uiso 1 1 calc R
C41 C 0.6649(2) -0.23819(19) 0.4202(2) 0.0474(5) Uani 1 1 d .
H38 H 0.7531 -0.2154 0.4808 0.057 Uiso 1 1 calc R
H39 H 0.6107 -0.3271 0.3811 0.057 Uiso 1 1 calc R
C42 C 0.6626(3) -0.1968(2) 0.3256(3) 0.0595(7) Uani 1 1 d .
H40 H 0.7419 -0.1802 0.3241 0.071 Uiso 1 1 calc R
H41 H 0.5890 -0.2605 0.2427 0.071 Uiso 1 1 calc R
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
C4 B1 C1 105.04(12) . .
C4 B1 C5 125.48(13) . .
C1 B1 C5 129.19(13) . .
C4 B1 K2 74.05(8) . .
C1 B1 K2 76.61(8) . .
C5 B1 K2 109.79(9) . .
C4 B1 K1 79.21(8) . .
C1 B1 K1 67.78(8) . .
C5 B1 K1 122.62(9) . .
K2 B1 K1 127.40(5) . .
C2 C1 C11 123.04(12) . .
C2 C1 B1 106.44(12) . .
C11 C1 B1 129.36(13) . .
C2 C1 K1 74.71(8) . .
C11 C1 K1 98.75(8) . .
B1 C1 K1 83.38(8) . .
C2 C1 K2 75.00(8) . .
C11 C1 K2 125.81(9) . .
B1 C1 K2 74.12(8) . .
K1 C1 K2 134.88(5) . .
C3 C2 C1 110.09(12) . .
C3 C2 C17 122.90(13) . .
C1 C2 C17 127.01(12) . .
C3 C2 K1 83.70(8) . .
C1 C2 K1 76.46(8) . .
C17 C2 K1 107.75(9) . .
C3 C2 K2 74.69(8) . .
C1 C2 K2 77.19(8) . .
C17 C2 K2 114.87(9) . .
K1 C2 K2 137.35(5) . .
C2 C3 C4 111.02(12) . .
C2 C3 C23 124.21(13) . .
C4 C3 C23 124.76(12) . .
C2 C3 K2 78.34(8) . .
C4 C3 K2 76.15(8) . .
C23 C3 K2 114.17(9) . .
C2 C3 K1 69.60(8) . .
C4 C3 K1 82.34(8) . .
C23 C3 K1 113.92(9) . .
K2 C3 K1 131.42(5) . .
C3 C4 C29 122.79(12) . .
C3 C4 B1 107.41(12) . .
C29 C4 B1 128.94(13) . .
C3 C4 K2 75.89(8) . .
C29 C4 K2 105.32(9) . .
B1 C4 K2 76.74(8) . .
C3 C4 K1 71.50(8) . .
C29 C4 K1 128.61(9) . .
B1 C4 K1 73.45(8) . .
K2 C4 K1 125.84(5) . .
C10 C5 C6 115.29(13) . .
C10 C5 B1 123.79(13) . .
C6 C5 B1 120.91(13) . .
C7 C6 C5 122.52(14) . .
C8 C7 C6 120.14(14) . .
C9 C8 C7 119.15(14) . .
C8 C9 C10 120.10(15) . .
C9 C10 C5 122.78(14) . .
C12 C11 C16 114.89(13) . .
C12 C11 C1 122.02(13) . .
C16 C11 C1 123.04(13) . .
C12 C11 K2 77.28(8) . 2_655
C16 C11 K2 72.87(8) . 2_655
C1 C11 K2 120.76(9) . 2_655
C12 C11 K1 136.79(9) . .
C16 C11 K1 80.95(9) . .
C1 C11 K1 56.56(7) . .
K2 C11 K1 144.46(5) 2_655 .
C13 C12 C11 122.49(14) . .
C13 C12 K2 75.82(8) . 2_655
C11 C12 K2 78.35(8) . 2_655
C12 C13 C14 120.89(15) . .
C12 C13 K2 80.07(8) . 2_655
C14 C13 K2 74.73(9) . 2_655
C15 C14 C13 118.30(14) . .
C15 C14 K2 75.89(9) . 2_655
C13 C14 K2 80.56(9) . 2_655
C14 C15 C16 120.85(14) . .
C14 C15 K2 79.09(9) . 2_655
C16 C15 K2 79.87(8) . 2_655
C15 C16 C11 122.58(14) . .
C15 C16 K2 75.17(8) . 2_655
C11 C16 K2 82.36(8) . 2_655
C18 C17 C22 116.89(13) . .
C18 C17 C2 120.96(13) . .
C22 C17 C2 122.15(13) . .
C19 C18 C17 121.85(14) . .
C19 C18 K2 94.22(9) . 2_655
C17 C18 K2 128.41(10) . 2_655
C20 C19 C18 119.97(14) . .
C21 C20 C19 119.40(14) . .
C20 C21 C22 120.43(15) . .
C21 C22 C17 121.43(14) . .
C24 C23 C28 116.65(13) . .
C24 C23 C3 123.02(13) . .
C28 C23 C3 120.33(13) . .
C25 C24 C23 121.42(15) . .
C26 C25 C24 120.63(15) . .
C25 C26 C27 119.24(14) . .
C26 C27 C28 119.94(15) . .
C26 C27 K1 139.60(11) . 2_766
C28 C27 K1 69.98(9) . 2_766
C27 C28 C23 122.10(14) . .
C27 C28 K1 85.70(9) . 2_766
C23 C28 K1 131.16(10) . 2_766
C34 C29 C30 115.32(13) . .
C34 C29 C4 121.62(13) . .
C30 C29 C4 123.02(13) . .
C34 C29 K1 77.00(8) . 2_766
C30 C29 K1 72.79(8) . 2_766
C4 C29 K1 120.99(9) . 2_766
C31 C30 C29 122.50(14) . .
C31 C30 K1 73.57(8) . 2_766
C29 C30 K1 83.25(8) . 2_766
C30 C31 C32 120.68(14) . .
C30 C31 K1 82.04(9) . 2_766
C32 C31 K1 77.03(9) . 2_766
C31 C32 C33 118.33(14) . .
C31 C32 K1 78.05(8) . 2_766
C33 C32 K1 81.86(9) . 2_766
C34 C33 C32 121.07(14) . .
C34 C33 K1 82.90(8) . 2_766
C32 C33 K1 73.56(8) . 2_766
C33 C34 C29 122.10(13) . .
C33 C34 K1 73.44(8) . 2_766
C29 C34 K1 79.33(8) . 2_766
O1 K1 C2 125.99(4) . .
O1 K1 C1 100.78(4) . .
C2 K1 C1 28.84(4) . .
O1 K1 C3 145.49(4) . .
C2 K1 C3 26.70(4) . .
C1 K1 C3 45.59(4) . .
O1 K1 C28 92.36(4) . 2_766
C2 K1 C28 118.21(4) . 2_766
C1 K1 C28 111.55(4) . 2_766
C3 K1 C28 94.32(4) . 2_766
O1 K1 B1 103.03(4) . .
C2 K1 B1 46.27(4) . .
C1 K1 B1 28.84(4) . .
C3 K1 B1 44.72(4) . .
C28 K1 B1 82.71(4) 2_766 .
O1 K1 C32 88.63(4) . 2_766
C2 K1 C32 121.18(4) . 2_766
C1 K1 C32 143.01(4) . 2_766
C3 K1 C32 122.29(4) . 2_766
C28 K1 C32 103.61(4) 2_766 2_766
B1 K1 C32 166.62(4) . 2_766
O1 K1 C31 76.72(4) . 2_766
C2 K1 C31 145.21(4) . 2_766
C1 K1 C31 166.18(4) . 2_766
C3 K1 C31 137.73(4) . 2_766
C28 K1 C31 82.23(4) 2_766 2_766
B1 K1 C31 164.91(4) . 2_766
C32 K1 C31 24.93(4) 2_766 2_766
O1 K1 C4 128.37(4) . .
C2 K1 C4 44.32(4) . .
C1 K1 C4 45.77(4) . .
C3 K1 C4 26.16(4) . .
C28 K1 C4 74.08(4) 2_766 .
B1 K1 C4 27.34(4) . .
C32 K1 C4 142.72(4) 2_766 .
C31 K1 C4 145.29(4) 2_766 .
O1 K1 C33 113.20(4) . 2_766
C2 K1 C33 102.91(4) . 2_766
C1 K1 C33 130.47(4) . 2_766
C3 K1 C33 98.36(4) . 2_766
C28 K1 C33 102.22(4) 2_766 2_766
B1 K1 C33 143.05(4) . 2_766
C32 K1 C33 24.58(4) 2_766 2_766
C31 K1 C33 42.82(4) 2_766 2_766
C4 K1 C33 118.31(4) . 2_766
O1 K1 C30 89.24(4) . 2_766
C2 K1 C30 143.95(4) . 2_766
C1 K1 C30 167.67(4) . 2_766
C3 K1 C30 123.22(4) . 2_766
C28 K1 C30 60.37(4) 2_766 2_766
B1 K1 C30 141.69(4) . 2_766
C32 K1 C30 43.26(4) 2_766 2_766
C31 K1 C30 24.39(4) 2_766 2_766
C4 K1 C30 122.05(4) . 2_766
C33 K1 C30 49.06(4) 2_766 2_766
O1 K1 C27 71.90(4) . 2_766
C2 K1 C27 120.17(4) . 2_766
C1 K1 C27 101.89(4) . 2_766
C3 K1 C27 103.60(4) . 2_766
C28 K1 C27 24.32(4) 2_766 2_766
B1 K1 C27 75.47(4) . 2_766
C32 K1 C27 115.00(4) 2_766 2_766
C31 K1 C27 90.33(4) 2_766 2_766
C4 K1 C27 78.44(4) . 2_766
C33 K1 C27 121.91(4) 2_766 2_766
C30 K1 C27 74.23(4) 2_766 2_766
O2 K2 C3 124.05(4) . .
O2 K2 C4 101.45(4) . .
C3 K2 C4 27.96(4) . .
O2 K2 B1 105.38(4) . .
C3 K2 B1 46.78(4) . .
C4 K2 B1 29.21(4) . .
O2 K2 C2 147.30(4) . .
C3 K2 C2 26.97(4) . .
C4 K2 C2 45.88(4) . .
B1 K2 C2 46.78(4) . .
O2 K2 C1 133.15(4) . .
C3 K2 C1 45.74(4) . .
C4 K2 C1 47.24(4) . .
B1 K2 C1 29.27(4) . .
C2 K2 C1 27.81(4) . .
O2 K2 C15 69.47(4) . 2_655
C3 K2 C15 146.40(4) . 2_655
C4 K2 C15 161.46(4) . 2_655
B1 K2 C15 166.65(4) . 2_655
C2 K2 C15 141.69(4) . 2_655
C1 K2 C15 149.92(4) . 2_655
O2 K2 C14 80.74(4) . 2_655
C3 K2 C14 121.53(4) . 2_655
C4 K2 C14 140.61(4) . 2_655
B1 K2 C14 168.30(4) . 2_655
C2 K2 C14 123.82(4) . 2_655
C1 K2 C14 146.10(4) . 2_655
C15 K2 C14 25.02(4) 2_655 2_655
O2 K2 C16 83.86(4) . 2_655
C3 K2 C16 149.29(4) . 2_655
C4 K2 C16 173.27(4) . 2_655
B1 K2 C16 145.42(4) . 2_655
C2 K2 C16 128.60(4) . 2_655
C1 K2 C16 126.03(4) . 2_655
C15 K2 C16 24.96(4) 2_655 2_655
C14 K2 C16 43.89(4) 2_655 2_655
O2 K2 C13 105.41(4) . 2_655
C3 K2 C13 104.95(4) . 2_655
C4 K2 C13 131.04(4) . 2_655
B1 K2 C13 147.16(4) . 2_655
C2 K2 C13 100.38(4) . 2_655
C1 K2 C13 121.43(4) . 2_655
C15 K2 C13 43.26(4) 2_655 2_655
C14 K2 C13 24.71(4) 2_655 2_655
C16 K2 C13 50.00(4) 2_655 2_655
O2 K2 C12 119.44(4) . 2_655
C3 K2 C12 107.03(4) . 2_655
C4 K2 C12 134.78(4) . 2_655
B1 K2 C12 134.21(4) . 2_655
C2 K2 C12 91.97(4) . 2_655
C1 K2 C12 105.00(4) . 2_655
C15 K2 C12 50.07(4) 2_655 2_655
C14 K2 C12 43.22(4) 2_655 2_655
C16 K2 C12 42.52(4) 2_655 2_655
C13 K2 C12 24.12(4) 2_655 2_655
O2 K2 C18 90.36(4) . 2_655
C3 K2 C18 125.56(4) . 2_655
C4 K2 C18 116.22(4) . 2_655
B1 K2 C18 87.10(4) . 2_655
C2 K2 C18 102.74(4) . 2_655
C1 K2 C18 79.81(4) . 2_655
C15 K2 C18 80.73(4) 2_655 2_655
C14 K2 C18 103.01(4) 2_655 2_655
C16 K2 C18 59.17(4) 2_655 2_655
C13 K2 C18 103.84(4) 2_655 2_655
C12 K2 C18 83.86(4) 2_655 2_655
C35 O1 C38 106.83(12) . .
C35 O1 K1 126.40(9) . .
C38 O1 K1 122.93(9) . .
O1 C35 C36 104.26(12) . .
C35 C36 C37 101.60(13) . .
C36 C37 C38 103.56(13) . .
O1 C38 C37 107.03(13) . .
C42 O2 C39 109.06(14) . .
C42 O2 K2 132.59(11) . .
C39 O2 K2 117.30(10) . .
O2 C39 C40 105.55(14) . .
C41 C40 C39 102.61(16) . .
C42 C41 C40 103.72(17) . .
O2 C42 C41 108.55(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C4 1.522(2) .
B1 C1 1.543(2) .
B1 C5 1.572(2) .
B1 K2 3.0361(17) .
B1 K1 3.1773(17) .
C1 C2 1.469(2) .
C1 C11 1.482(2) .
C1 K1 2.9610(15) .
C1 K2 3.0707(15) .
C2 C3 1.409(2) .
C2 C17 1.478(2) .
C2 K1 2.9378(15) .
C2 K2 3.0418(15) .
C3 C4 1.448(2) .
C3 C23 1.478(2) .
C3 K2 2.9956(15) .
C3 K1 3.1155(15) .
C4 C29 1.469(2) .
C4 K2 2.9991(15) .
C4 K1 3.2559(15) .
C5 C10 1.404(2) .
C5 C6 1.409(2) .
C6 C7 1.391(2) .
C7 C8 1.389(2) .
C8 C9 1.384(2) .
C9 C10 1.392(2) .
C11 C12 1.415(2) .
C11 C16 1.420(2) .
C11 K2 3.3584(15) 2_655
C11 K1 3.5071(15) .
C12 C13 1.387(2) .
C12 K2 3.3448(16) 2_655
C13 C14 1.395(2) .
C13 K2 3.2922(17) 2_655
C14 C15 1.387(2) .
C14 K2 3.2195(16) 2_655
C15 C16 1.388(2) .
C15 K2 3.1798(16) 2_655
C16 K2 3.2382(15) 2_655
C17 C18 1.397(2) .
C17 C22 1.401(2) .
C18 C19 1.388(2) .
C18 K2 3.3454(16) 2_655
C19 C20 1.386(2) .
C20 C21 1.381(2) .
C21 C22 1.387(2) .
C23 C24 1.399(2) .
C23 C28 1.400(2) .
C24 C25 1.387(2) .
C25 C26 1.383(2) .
C26 C27 1.384(2) .
C27 C28 1.387(2) .
C27 K1 3.3582(17) 2_766
C28 K1 3.1642(16) 2_766
C29 C34 1.413(2) .
C29 C30 1.415(2) .
C29 K1 3.4592(15) 2_766
C30 C31 1.388(2) .
C30 K1 3.3274(16) 2_766
C31 C32 1.388(2) .
C31 K1 3.2226(16) 2_766
C32 C33 1.392(2) .
C32 K1 3.2099(17) 2_766
C33 C34 1.387(2) .
C33 K1 3.3130(16) 2_766
C34 K1 3.4299(15) 2_766
K1 O1 2.7147(12) .
K1 C28 3.1642(16) 2_766
K1 C32 3.2099(17) 2_766
K1 C31 3.2226(16) 2_766
K1 C33 3.3130(16) 2_766
K1 C30 3.3274(16) 2_766
K1 C27 3.3582(17) 2_766
K2 O2 2.6844(12) .
K2 C15 3.1798(16) 2_655
K2 C14 3.2195(16) 2_655
K2 C16 3.2382(15) 2_655
K2 C13 3.2922(17) 2_655
K2 C12 3.3448(16) 2_655
K2 C18 3.3454(16) 2_655
O1 C35 1.4326(19) .
O1 C38 1.443(2) .
C35 C36 1.511(2) .
C36 C37 1.532(2) .
C37 C38 1.534(2) .
O2 C42 1.418(2) .
O2 C39 1.429(2) .
C39 C40 1.514(3) .
C40 C41 1.511(3) .
C41 C42 1.490(3) .
