#------------------------------------------------------------------------------
#$Date: 2019-11-03 13:33:15 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/84/4128422.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_4128422
loop_
_publ_author_name
'von Grotthuss, Esther'
'Prey, Sven E.'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Dual Role of Doubly Reduced Arylboranes as Dihydrogen- and
 Hydride-Transfer Catalysts.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6082
_journal_page_last               6091
_journal_paper_doi               10.1021/jacs.9b01998
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C64 H72 B4 K3 O6, C20 H40 K O8 '
_chemical_formula_sum            'C84 H112 B4 K4 O14'
_chemical_formula_weight         1545.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                112.470(4)
_cell_angle_beta                 90.868(5)
_cell_angle_gamma                100.044(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9532(7)
_cell_length_b                   12.6550(7)
_cell_length_c                   15.2730(9)
_cell_measurement_reflns_used    26936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.27
_cell_volume                     2093.7(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.606
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+0.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6325
_reflns_number_total             7828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01998_si_002.cif
_cod_data_source_block           wa2604
_cod_database_code               4128422
_shelx_shelxl_version_number     2016/6
_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   0.930
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.42798(3) 0.60391(3) 0.48735(3) 0.03104(10) Uani 1 1 d . . .
B1 B 0.56400(14) 0.44950(16) 0.29872(12) 0.0238(3) Uani 1 1 d . . .
H1 H 0.5025(14) 0.4297(15) 0.3557(12) 0.025(4) Uiso 1 1 d . . .
B2 B 0.71676(15) 0.62812(16) 0.46779(12) 0.0253(4) Uani 1 1 d . . .
H2 H 0.6449(16) 0.6054(17) 0.5172(14) 0.037(5) Uiso 1 1 d . . .
C1 C 0.57793(12) 0.58694(14) 0.31751(11) 0.0238(3) Uani 1 1 d . . .
C2 C 0.65241(13) 0.67199(14) 0.39593(11) 0.0247(3) Uani 1 1 d . . .
C3 C 0.66696(14) 0.78897(15) 0.40640(12) 0.0300(3) Uani 1 1 d . . .
H3 H 0.715758 0.846994 0.458497 0.036 Uiso 1 1 calc R U .
C4 C 0.61212(15) 0.82293(15) 0.34283(13) 0.0336(4) Uani 1 1 d . . .
H4 H 0.626813 0.902263 0.350255 0.040 Uiso 1 1 calc R U .
C5 C 0.53650(15) 0.74085(16) 0.26918(12) 0.0336(4) Uani 1 1 d . . .
H5 H 0.496187 0.763561 0.227339 0.040 Uiso 1 1 calc R U .
C6 C 0.52041(13) 0.62485(15) 0.25731(12) 0.0286(3) Uani 1 1 d . . .
H6 H 0.468473 0.568696 0.206507 0.034 Uiso 1 1 calc R U .
C11 C 0.68965(12) 0.42610(14) 0.32095(11) 0.0234(3) Uani 1 1 d . . .
C12 C 0.75959(13) 0.50840(14) 0.40358(11) 0.0243(3) Uani 1 1 d . . .
C13 C 0.86579(14) 0.48450(15) 0.42335(12) 0.0298(4) Uani 1 1 d . . .
H13 H 0.911710 0.536936 0.479594 0.036 Uiso 1 1 calc R U .
C14 C 0.90631(14) 0.38711(15) 0.36383(12) 0.0313(4) Uani 1 1 d . . .
H14 H 0.978353 0.373739 0.379427 0.038 Uiso 1 1 calc R U .
C15 C 0.84002(14) 0.31021(15) 0.28168(12) 0.0297(3) Uani 1 1 d . . .
H15 H 0.867236 0.244720 0.239242 0.036 Uiso 1 1 calc R U .
C16 C 0.73311(13) 0.32958(14) 0.26170(11) 0.0261(3) Uani 1 1 d . . .
H16 H 0.687803 0.275322 0.205767 0.031 Uiso 1 1 calc R U .
C21 C 0.50567(13) 0.36091(14) 0.19343(11) 0.0243(3) Uani 1 1 d . . .
C22 C 0.55585(14) 0.35912(15) 0.11031(12) 0.0300(4) Uani 1 1 d . . .
H22 H 0.621745 0.416223 0.115843 0.036 Uiso 1 1 calc R U .
C23 C 0.51278(15) 0.27702(16) 0.02036(12) 0.0349(4) Uani 1 1 d . . .
H23 H 0.549833 0.279243 -0.033673 0.042 Uiso 1 1 calc R U .
C24 C 0.41609(17) 0.19146(16) 0.00809(13) 0.0386(4) Uani 1 1 d . . .
C25 C 0.36307(17) 0.19414(17) 0.08893(13) 0.0400(4) Uani 1 1 d . . .
H25 H 0.295553 0.138732 0.082889 0.048 Uiso 1 1 calc R U .
C26 C 0.40703(14) 0.27654(15) 0.17868(12) 0.0306(4) Uani 1 1 d . . .
H26 H 0.368247 0.275342 0.232226 0.037 Uiso 1 1 calc R U .
C27 C 0.3732(2) 0.0988(2) -0.08935(15) 0.0618(7) Uani 1 1 d . . .
H27A H 0.421665 0.040206 -0.106990 0.093 Uiso 1 1 calc R U .
H27B H 0.375576 0.134781 -0.136031 0.093 Uiso 1 1 calc R U .
H27C H 0.294512 0.061411 -0.088192 0.093 Uiso 1 1 calc R U .
C31 C 0.81826(13) 0.72637(14) 0.54209(12) 0.0281(3) Uani 1 1 d . . .
C32 C 0.82694(14) 0.74605(16) 0.63918(12) 0.0322(4) Uani 1 1 d . . .
H32 H 0.773205 0.699294 0.661240 0.039 Uiso 1 1 calc R U .
C33 C 0.91148(16) 0.83164(17) 0.70452(13) 0.0399(4) Uani 1 1 d . . .
H33 H 0.913747 0.841298 0.769386 0.048 Uiso 1 1 calc R U .
C34 C 0.99199(16) 0.90266(16) 0.67679(15) 0.0427(5) Uani 1 1 d . . .
C35 C 0.98727(15) 0.88357(17) 0.58063(15) 0.0418(4) Uani 1 1 d . . .
H35 H 1.042127 0.929861 0.559010 0.050 Uiso 1 1 calc R U .
C36 C 0.90319(14) 0.79751(16) 0.51568(13) 0.0350(4) Uani 1 1 d . . .
H36 H 0.903292 0.786432 0.450552 0.042 Uiso 1 1 calc R U .
C37 C 1.0821(2) 0.9972(2) 0.74767(19) 0.0647(7) Uani 1 1 d . . .
H37A H 1.045171 1.050047 0.798469 0.097 Uiso 1 1 calc R U .
H37B H 1.127621 1.041156 0.715399 0.097 Uiso 1 1 calc R U .
H37C H 1.131854 0.961704 0.775075 0.097 Uiso 1 1 calc R U .
K2 K 0.500000 1.000000 0.500000 0.03185(12) Uani 1 2 d S . P
O41 O 0.59354(10) 1.16313(10) 0.42520(8) 0.0322(3) Uani 1 1 d . . .
O42 O 0.38361(10) 1.00079(11) 0.33977(9) 0.0355(3) Uani 1 1 d . . .
O43 O 0.26875(10) 0.88223(10) 0.44342(9) 0.0357(3) Uani 1 1 d . . .
C41 C 0.54738(17) 1.13058(18) 0.32881(13) 0.0399(4) Uani 1 1 d . . .
H41A H 0.575364 1.061140 0.286155 0.048 Uiso 1 1 calc R U .
H41B H 0.573045 1.195098 0.307774 0.048 Uiso 1 1 calc R U .
C42 C 0.41973(17) 1.10404(17) 0.32311(14) 0.0392(4) Uani 1 1 d . . .
H42A H 0.391949 1.169824 0.371272 0.047 Uiso 1 1 calc R U .
H42B H 0.387688 1.093195 0.259420 0.047 Uiso 1 1 calc R U .
C43 C 0.26204(16) 0.96781(17) 0.32991(14) 0.0383(4) Uani 1 1 d . . .
H43A H 0.231832 0.954542 0.265076 0.046 Uiso 1 1 calc R U .
H43B H 0.228808 1.030626 0.376323 0.046 Uiso 1 1 calc R U .
C44 C 0.23075(17) 0.85815(17) 0.34750(14) 0.0416(4) Uani 1 1 d . . .
H44A H 0.147045 0.830261 0.336710 0.050 Uiso 1 1 calc R U .
H44B H 0.267239 0.796569 0.303181 0.050 Uiso 1 1 calc R U .
C45 C 0.24013(15) 0.78236(16) 0.46603(15) 0.0385(4) Uani 1 1 d . . .
H45A H 0.274519 0.718318 0.422531 0.046 Uiso 1 1 calc R U .
H45B H 0.156292 0.755642 0.458016 0.046 Uiso 1 1 calc R U .
C46 C 0.28380(15) 0.81267(17) 0.56671(14) 0.0386(4) Uani 1 1 d . . .
H46A H 0.255640 0.881866 0.609583 0.046 Uiso 1 1 calc R U .
H46B H 0.255637 0.746903 0.585715 0.046 Uiso 1 1 calc R U .
K3 K 0.000000 0.500000 0.000000 0.03225(12) Uani 1 2 d S . P
O51 O 0.18275(10) 0.44758(11) 0.08348(9) 0.0372(3) Uani 1 1 d . . .
O52 O 0.03287(10) 0.57725(11) 0.19919(9) 0.0374(3) Uani 1 1 d . . .
O53 O -0.17811(10) 0.57978(11) 0.10713(9) 0.0364(3) Uani 1 1 d . . .
C51 C 0.20756(16) 0.50738(19) 0.18314(14) 0.0421(4) Uani 1 1 d . . .
H51A H 0.249408 0.587859 0.198224 0.050 Uiso 1 1 calc R U .
H51B H 0.255975 0.466974 0.207687 0.050 Uiso 1 1 calc R U .
C52 C 0.09677(16) 0.51007(19) 0.22891(14) 0.0407(4) Uani 1 1 d . . .
H52A H 0.052632 0.429710 0.210085 0.049 Uiso 1 1 calc R U .
H52B H 0.112291 0.544994 0.299025 0.049 Uiso 1 1 calc R U .
C53 C -0.07231(16) 0.58547(18) 0.24308(14) 0.0399(4) Uani 1 1 d . . .
H53A H -0.056212 0.627241 0.312865 0.048 Uiso 1 1 calc R U .
H53B H -0.116505 0.506337 0.229822 0.048 Uiso 1 1 calc R U .
C54 C -0.14020(17) 0.64960(18) 0.20476(14) 0.0421(4) Uani 1 1 d . . .
H54A H -0.206758 0.666491 0.241864 0.051 Uiso 1 1 calc R U .
H54B H -0.092533 0.724609 0.210455 0.051 Uiso 1 1 calc R U .
C55 C -0.25053(16) 0.63251(18) 0.06839(14) 0.0417(4) Uani 1 1 d . . .
H55A H -0.210053 0.710750 0.074929 0.050 Uiso 1 1 calc R U .
H55B H -0.319639 0.641677 0.103324 0.050 Uiso 1 1 calc R U .
C56 C -0.28351(15) 0.55715(18) -0.03410(15) 0.0409(4) Uani 1 1 d . . .
H56A H -0.320691 0.477740 -0.041026 0.049 Uiso 1 1 calc R U .
H56B H -0.338060 0.589796 -0.060989 0.049 Uiso 1 1 calc R U .
O61 O 0.07460(17) 0.72955(18) 0.0275(2) 0.0925(7) Uani 1 1 d . . .
C62 C 0.1947(3) 0.7510(3) 0.0311(3) 0.0935(11) Uani 1 1 d . . .
H62A H 0.220305 0.687865 -0.021550 0.112 Uiso 1 1 calc R U .
H62B H 0.227767 0.754322 0.092106 0.112 Uiso 1 1 calc R U .
C63 C 0.2326(2) 0.8656(2) 0.0219(3) 0.0774(8) Uani 1 1 d . . .
H63A H 0.282496 0.922118 0.078718 0.093 Uiso 1 1 calc R U .
H63B H 0.274375 0.855529 -0.035309 0.093 Uiso 1 1 calc R U .
C64 C 0.1243(3) 0.9054(3) 0.0137(3) 0.0826(9) Uani 1 1 d . . .
H64A H 0.113336 0.967779 0.074371 0.099 Uiso 1 1 calc R U .
H64B H 0.125212 0.935877 -0.037202 0.099 Uiso 1 1 calc R U .
C65 C 0.0327(2) 0.8025(2) -0.0096(3) 0.0760(8) Uani 1 1 d . . .
H65A H -0.037221 0.825215 0.019810 0.091 Uiso 1 1 calc R U .
H65B H 0.014698 0.762376 -0.079311 0.091 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'
K K 0.2009 0.2494 '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'
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
O41 K1 C1 106.60(4) 2_676 .
O41 K1 C2 91.82(4) 2_676 .
C1 K1 C2 26.08(4) . .
O41 K1 C46 26.06(4) 2_676 .
C1 K1 C46 119.75(4) . .
C2 K1 C46 113.25(4) . .
O41 K1 C12 98.84(4) 2_676 2_666
C1 K1 C12 152.60(4) . 2_666
C2 K1 C12 164.33(4) . 2_666
C46 K1 C12 80.28(4) . 2_666
O41 K1 C11 85.20(4) 2_676 2_666
C1 K1 C11 164.44(4) . 2_666
C2 K1 C11 147.75(4) . 2_666
C46 K1 C11 75.18(4) . 2_666
C12 K1 C11 24.69(4) 2_666 2_666
O41 K1 C41 24.25(4) 2_676 2_676
C1 K1 C41 117.92(5) . 2_676
C2 K1 C41 95.76(5) . 2_676
C46 K1 C41 41.65(5) . 2_676
C12 K1 C41 89.48(4) 2_666 2_676
C11 K1 C41 69.43(4) 2_666 2_676
O41 K1 B1 134.92(4) 2_676 .
C1 K1 B1 28.32(4) . .
C2 K1 B1 46.96(4) . .
C46 K1 B1 144.54(5) . .
C12 K1 B1 125.55(4) 2_666 .
C11 K1 B1 138.74(4) 2_666 .
C41 K1 B1 142.59(5) 2_676 .
O41 K1 B2 102.23(4) 2_676 .
C1 K1 B2 47.03(4) . .
C2 K1 B2 28.36(4) . .
C46 K1 B2 128.06(5) . .
C12 K1 B2 136.62(4) 2_666 .
C11 K1 B2 121.48(4) 2_666 .
C41 K1 B2 94.50(5) 2_676 .
B1 K1 B2 52.06(4) . .
O41 K1 B2 126.83(4) 2_676 2_666
C1 K1 B2 125.87(4) . 2_666
C2 K1 B2 139.60(4) . 2_666
C46 K1 B2 107.15(5) . 2_666
C12 K1 B2 28.01(4) 2_666 2_666
C11 K1 B2 45.45(4) 2_666 2_666
C41 K1 B2 114.82(4) 2_676 2_666
B1 K1 B2 97.89(4) . 2_666
B2 K1 B2 118.59(3) . 2_666
O41 K1 K1 142.64(3) 2_676 2_666
C1 K1 K1 84.71(3) . 2_666
C2 K1 K1 83.45(3) . 2_666
C46 K1 K1 153.13(4) . 2_666
C12 K1 K1 81.10(3) 2_666 2_666
C11 K1 K1 79.81(3) 2_666 2_666
C41 K1 K1 119.23(3) 2_676 2_666
B1 K1 K1 62.18(3) . 2_666
B2 K1 K1 59.41(3) . 2_666
B2 K1 K1 59.18(3) 2_666 2_666
O41 K1 B1 96.07(4) 2_676 2_666
C1 K1 B1 138.59(4) . 2_666
C2 K1 B1 122.67(4) . 2_666
C46 K1 B1 95.60(4) . 2_666
C12 K1 B1 45.01(4) 2_666 2_666
C11 K1 B1 26.95(4) 2_666 2_666
C41 K1 B1 73.78(4) 2_676 2_666
B1 K1 B1 119.79(3) . 2_666
B2 K1 B1 95.03(4) . 2_666
B2 K1 B1 50.67(4) 2_666 2_666
K1 K1 B1 57.61(3) 2_666 2_666
O41 K1 H1 152.9(4) 2_676 .
C1 K1 H1 46.3(4) . .
C2 K1 H1 63.4(4) . .
C46 K1 H1 155.7(4) . .
C12 K1 H1 107.7(4) 2_666 .
C11 K1 H1 121.4(4) 2_666 .
C41 K1 H1 155.9(4) 2_676 .
B1 K1 H1 18.0(4) . .
B2 K1 H1 61.4(4) . .
B2 K1 H1 79.9(4) 2_666 .
K1 K1 H1 50.2(4) 2_666 .
B1 K1 H1 106.2(4) 2_666 .
O41 K1 H2 105.1(4) 2_676 .
C1 K1 H2 63.3(4) . .
C2 K1 H2 45.6(4) . .
C46 K1 H2 130.6(4) . .
C12 K1 H2 119.8(4) 2_666 .
C11 K1 H2 104.3(4) 2_666 .
C41 K1 H2 90.8(4) 2_676 .
B1 K1 H2 62.0(4) . .
B2 K1 H2 17.4(4) . .
B2 K1 H2 105.4(4) 2_666 .
K1 K1 H2 47.7(4) 2_666 .
B1 K1 H2 77.7(4) 2_666 .
H1 K1 H2 66.1(6) . .
C21 B1 C1 114.17(12) . .
C21 B1 C11 112.08(13) . .
C1 B1 C11 107.82(12) . .
C21 B1 K1 126.94(9) . .
C1 B1 K1 66.05(8) . .
C11 B1 K1 117.95(9) . .
C21 B1 K1 128.22(10) . 2_666
C1 B1 K1 113.62(9) . 2_666
C11 B1 K1 69.86(8) . 2_666
K1 B1 K1 60.21(3) . 2_666
C21 B1 H1 106.7(8) . .
C1 B1 H1 108.5(8) . .
C11 B1 H1 107.3(8) . .
C31 B2 C12 112.83(13) . .
C31 B2 C2 114.85(14) . .
C12 B2 C2 108.29(12) . .
C31 B2 K1 126.95(10) . .
C12 B2 K1 116.15(10) . .
C2 B2 K1 67.02(8) . .
C31 B2 K1 122.38(10) . 2_666
C12 B2 K1 69.62(8) . 2_666
C2 B2 K1 118.22(10) . 2_666
K1 B2 K1 61.41(3) . 2_666
C31 B2 H2 105.4(9) . .
C12 B2 H2 108.5(10) . .
C2 B2 H2 106.6(9) . .
C6 C1 C2 118.53(15) . .
C6 C1 B1 122.00(14) . .
C2 C1 B1 119.45(13) . .
C6 C1 K1 106.75(10) . .
C2 C1 K1 78.69(9) . .
B1 C1 K1 85.62(8) . .
C3 C2 C1 117.60(14) . .
C3 C2 B2 123.89(14) . .
C1 C2 B2 118.52(14) . .
C3 C2 K1 110.07(10) . .
C1 C2 K1 75.23(8) . .
B2 C2 K1 84.62(9) . .
C4 C3 C2 122.31(15) . .
C4 C3 K2 62.37(9) . .
C2 C3 K2 132.24(11) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
K2 C3 H3 77.5 . .
C5 C4 C3 119.86(16) . .
C5 C4 K2 114.54(12) . .
C3 C4 K2 94.09(11) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
K2 C4 H4 61.0 . .
C4 C5 C6 118.95(15) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C1 122.64(15) . .
C5 C6 H6 118.7 . .
C1 C6 H6 118.7 . .
C16 C11 C12 118.15(14) . .
C16 C11 B1 123.14(13) . .
C12 C11 B1 118.70(13) . .
C16 C11 K1 114.69(10) . 2_666
C12 C11 K1 72.64(8) . 2_666
B1 C11 K1 83.19(8) . 2_666
C13 C12 C11 117.81(14) . .
C13 C12 B2 122.95(14) . .
C11 C12 B2 119.16(13) . .
C13 C12 K1 107.50(10) . 2_666
C11 C12 K1 82.67(9) . 2_666
B2 C12 K1 82.36(9) . 2_666
C14 C13 C12 122.77(15) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C15 C14 C13 119.04(14) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 119.50(15) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C11 122.62(15) . .
C15 C16 H16 118.7 . .
C11 C16 H16 118.7 . .
C26 C21 C22 115.02(14) . .
C26 C21 B1 123.01(14) . .
C22 C21 B1 121.85(14) . .
C23 C22 C21 122.55(16) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C22 C23 C24 121.13(16) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C25 C24 C23 117.20(16) . .
C25 C24 C27 121.97(18) . .
C23 C24 C27 120.82(19) . .
C24 C25 C26 121.19(17) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 122.84(16) . .
C25 C26 H26 118.6 . .
C21 C26 H26 118.6 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C36 C31 C32 114.62(15) . .
C36 C31 B2 123.77(15) . .
C32 C31 B2 121.61(15) . .
C33 C32 C31 122.60(18) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C34 C33 C32 121.41(18) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C35 117.39(16) . .
C33 C34 C37 121.6(2) . .
C35 C34 C37 121.0(2) . .
C34 C35 C36 120.92(19) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C35 C36 C31 123.02(17) . .
C35 C36 H36 118.5 . .
C31 C36 H36 118.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O42 K2 O42 180.0 . 2_676
O42 K2 O41 61.77(4) . .
O42 K2 O41 118.23(4) 2_676 .
O42 K2 O41 118.23(4) . 2_676
O42 K2 O41 61.77(4) 2_676 2_676
O41 K2 O41 180.0 . 2_676
O42 K2 O43 120.73(4) . 2_676
O42 K2 O43 59.27(4) 2_676 2_676
O41 K2 O43 60.78(3) . 2_676
O41 K2 O43 119.22(3) 2_676 2_676
O42 K2 O43 59.27(4) . .
O42 K2 O43 120.73(4) 2_676 .
O41 K2 O43 119.22(3) . .
O41 K2 O43 60.78(3) 2_676 .
O43 K2 O43 180.0 2_676 .
O42 K2 C4 98.97(4) . 2_676
O42 K2 C4 81.03(4) 2_676 2_676
O41 K2 C4 93.62(4) . 2_676
O41 K2 C4 86.38(4) 2_676 2_676
O43 K2 C4 97.89(4) 2_676 2_676
O43 K2 C4 82.11(4) . 2_676
O42 K2 C4 81.03(4) . .
O42 K2 C4 98.97(4) 2_676 .
O41 K2 C4 86.38(4) . .
O41 K2 C4 93.62(4) 2_676 .
O43 K2 C4 82.11(4) 2_676 .
O43 K2 C4 97.89(4) . .
C4 K2 C4 180.0 2_676 .
O42 K2 C3 75.76(4) . 2_676
O42 K2 C3 104.24(4) 2_676 2_676
O41 K2 C3 79.24(4) . 2_676
O41 K2 C3 100.76(4) 2_676 2_676
O43 K2 C3 106.35(4) 2_676 2_676
O43 K2 C3 73.65(4) . 2_676
C4 K2 C3 23.55(4) 2_676 2_676
C4 K2 C3 156.45(4) . 2_676
O42 K2 C3 104.24(4) . .
O42 K2 C3 75.76(4) 2_676 .
O41 K2 C3 100.76(4) . .
O41 K2 C3 79.24(4) 2_676 .
O43 K2 C3 73.65(4) 2_676 .
O43 K2 C3 106.35(4) . .
C4 K2 C3 156.45(4) 2_676 .
C4 K2 C3 23.55(4) . .
C3 K2 C3 180.0 2_676 .
O42 K2 K1 71.52(3) . 2_676
O42 K2 K1 108.48(3) 2_676 2_676
O41 K2 K1 29.60(2) . 2_676
O41 K2 K1 150.40(2) 2_676 2_676
O43 K2 K1 66.19(2) 2_676 2_676
O43 K2 K1 113.81(2) . 2_676
C4 K2 K1 64.10(3) 2_676 2_676
C4 K2 K1 115.90(3) . 2_676
C3 K2 K1 52.48(3) 2_676 2_676
C3 K2 K1 127.52(3) . 2_676
O42 K2 K1 108.48(3) . .
O42 K2 K1 71.52(3) 2_676 .
O41 K2 K1 150.40(2) . .
O41 K2 K1 29.60(2) 2_676 .
O43 K2 K1 113.81(2) 2_676 .
O43 K2 K1 66.19(2) . .
C4 K2 K1 115.90(3) 2_676 .
C4 K2 K1 64.10(3) . .
C3 K2 K1 127.52(3) 2_676 .
C3 K2 K1 52.48(3) . .
K1 K2 K1 180.0 2_676 .
C46 O41 C41 111.43(14) 2_676 .
C46 O41 K1 95.34(10) 2_676 2_676
C41 O41 K1 102.91(10) . 2_676
C46 O41 K2 113.43(9) 2_676 .
C41 O41 K2 111.67(10) . .
K1 O41 K2 120.70(4) 2_676 .
C42 O42 C43 111.42(13) . .
C42 O42 K2 113.47(10) . .
C43 O42 K2 117.37(10) . .
C45 O43 C44 111.90(14) . .
C45 O43 K2 113.62(10) . .
C44 O43 K2 114.86(11) . .
O41 C41 C42 109.75(15) . .
O41 C41 K1 52.84(8) . 2_676
C42 C41 K1 94.19(12) . 2_676
O41 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
K1 C41 H41A 155.0 2_676 .
O41 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
K1 C41 H41B 68.6 2_676 .
H41A C41 H41B 108.2 . .
O42 C42 C41 109.11(14) . .
O42 C42 H42A 109.9 . .
C41 C42 H42A 109.9 . .
O42 C42 H42B 109.9 . .
C41 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
O42 C43 C44 108.27(14) . .
O42 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
O42 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
O43 C44 C43 108.63(15) . .
O43 C44 H44A 110.0 . .
C43 C44 H44A 110.0 . .
O43 C44 H44B 110.0 . .
C43 C44 H44B 110.0 . .
H44A C44 H44B 108.3 . .
O43 C45 C46 109.30(15) . .
O43 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O43 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.3 . .
O41 C46 C45 109.37(15) 2_676 .
O41 C46 K1 58.60(8) 2_676 .
C45 C46 K1 88.21(11) . .
O41 C46 H46A 109.8 2_676 .
C45 C46 H46A 109.8 . .
K1 C46 H46A 161.6 . .
O41 C46 H46B 109.8 2_676 .
C45 C46 H46B 109.8 . .
K1 C46 H46B 67.1 . .
H46A C46 H46B 108.2 . .
O61 K3 O61 180.0 2_565 .
O61 K3 O53 94.90(6) 2_565 .
O61 K3 O53 85.10(6) . .
O61 K3 O53 85.10(6) 2_565 2_565
O61 K3 O53 94.90(6) . 2_565
O53 K3 O53 180.0 . 2_565
O61 K3 O51 103.36(5) 2_565 2_565
O61 K3 O51 76.64(5) . 2_565
O53 K3 O51 59.80(4) . 2_565
O53 K3 O51 120.20(4) 2_565 2_565
O61 K3 O51 76.64(5) 2_565 .
O61 K3 O51 103.36(5) . .
O53 K3 O51 120.20(4) . .
O53 K3 O51 59.80(4) 2_565 .
O51 K3 O51 180.0 2_565 .
O61 K3 O52 85.99(6) 2_565 2_565
O61 K3 O52 94.01(6) . 2_565
O53 K3 O52 118.25(4) . 2_565
O53 K3 O52 61.76(4) 2_565 2_565
O51 K3 O52 60.07(4) 2_565 2_565
O51 K3 O52 119.93(4) . 2_565
O61 K3 O52 94.00(6) 2_565 .
O61 K3 O52 86.00(6) . .
O53 K3 O52 61.76(4) . .
O53 K3 O52 118.24(4) 2_565 .
O51 K3 O52 119.93(4) 2_565 .
O51 K3 O52 60.07(4) . .
O52 K3 O52 180.0 2_565 .
O61 K3 C62 157.22(7) 2_565 .
O61 K3 C62 22.78(7) . .
O53 K3 C62 104.44(7) . .
O53 K3 C62 75.56(7) 2_565 .
O51 K3 C62 96.80(6) 2_565 .
O51 K3 C62 83.20(6) . .
O52 K3 C62 95.12(8) 2_565 .
O52 K3 C62 84.88(8) . .
O61 K3 C62 22.78(7) 2_565 2_565
O61 K3 C62 157.22(7) . 2_565
O53 K3 C62 75.56(7) . 2_565
O53 K3 C62 104.44(7) 2_565 2_565
O51 K3 C62 83.20(6) 2_565 2_565
O51 K3 C62 96.80(6) . 2_565
O52 K3 C62 84.88(8) 2_565 2_565
O52 K3 C62 95.12(8) . 2_565
C62 K3 C62 180.0 . 2_565
C51 O51 C56 112.17(14) . 2_565
C51 O51 K3 116.78(10) . .
C56 O51 K3 115.21(10) 2_565 .
C52 O52 C53 111.38(14) . .
C52 O52 K3 112.92(10) . .
C53 O52 K3 112.36(10) . .
C55 O53 C54 111.94(14) . .
C55 O53 K3 116.22(10) . .
C54 O53 K3 112.42(10) . .
O51 C51 C52 108.46(15) . .
O51 C51 H51A 110.0 . .
C52 C51 H51A 110.0 . .
O51 C51 H51B 110.0 . .
C52 C51 H51B 110.0 . .
H51A C51 H51B 108.4 . .
O52 C52 C51 109.12(16) . .
O52 C52 H52A 109.9 . .
C51 C52 H52A 109.9 . .
O52 C52 H52B 109.9 . .
C51 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
O52 C53 C54 109.53(15) . .
O52 C53 H53A 109.8 . .
C54 C53 H53A 109.8 . .
O52 C53 H53B 109.8 . .
C54 C53 H53B 109.8 . .
H53A C53 H53B 108.2 . .
O53 C54 C53 109.25(15) . .
O53 C54 H54A 109.8 . .
C53 C54 H54A 109.8 . .
O53 C54 H54B 109.8 . .
C53 C54 H54B 109.8 . .
H54A C54 H54B 108.3 . .
O53 C55 C56 109.01(15) . .
O53 C55 H55A 109.9 . .
C56 C55 H55A 109.9 . .
O53 C55 H55B 109.9 . .
C56 C55 H55B 109.9 . .
H55A C55 H55B 108.3 . .
O51 C56 C55 108.39(15) 2_565 .
O51 C56 H56A 110.0 2_565 .
C55 C56 H56A 110.0 . .
O51 C56 H56B 110.0 2_565 .
C55 C56 H56B 110.0 . .
H56A C56 H56B 108.4 . .
C65 O61 C62 109.2(2) . .
C65 O61 K3 132.24(17) . .
C62 O61 K3 108.16(16) . .
O61 C62 C63 107.6(2) . .
O61 C62 K3 49.05(12) . .
C63 C62 K3 153.9(2) . .
O61 C62 H62A 110.2 . .
C63 C62 H62A 110.2 . .
K3 C62 H62A 74.7 . .
O61 C62 H62B 110.2 . .
C63 C62 H62B 110.2 . .
K3 C62 H62B 91.4 . .
H62A C62 H62B 108.5 . .
C64 C63 C62 104.1(2) . .
C64 C63 H63A 110.9 . .
C62 C63 H63A 110.9 . .
C64 C63 H63B 110.9 . .
C62 C63 H63B 110.9 . .
H63A C63 H63B 109.0 . .
C65 C64 C63 106.0(2) . .
C65 C64 H64A 110.5 . .
C63 C64 H64A 110.5 . .
C65 C64 H64B 110.5 . .
C63 C64 H64B 110.5 . .
H64A C64 H64B 108.7 . .
O61 C65 C64 105.7(2) . .
O61 C65 H65A 110.6 . .
C64 C65 H65A 110.6 . .
O61 C65 H65B 110.6 . .
C64 C65 H65B 110.6 . .
H65A C65 H65B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O41 2.7940(13) 2_676
K1 C1 3.1364(16) .
K1 C2 3.1805(16) .
K1 C46 3.259(2) .
K1 C12 3.2608(16) 2_666
K1 C11 3.3885(15) 2_666
K1 C41 3.417(2) 2_676
K1 B1 3.4218(18) .
K1 B2 3.4395(18) .
K1 B2 3.4476(19) 2_666
K1 K1 3.5166(7) 2_666
K1 B1 3.5836(17) 2_666
K1 H1 2.655(18) .
K1 H2 2.622(19) .
B1 C21 1.626(2) .
B1 C1 1.628(2) .
B1 C11 1.636(2) .
B1 H1 1.217(17) .
B2 C31 1.631(2) .
B2 C12 1.634(2) .
B2 C2 1.641(2) .
B2 H2 1.22(2) .
C1 C6 1.408(2) .
C1 C2 1.426(2) .
C2 C3 1.406(2) .
C3 C4 1.398(2) .
C3 K2 3.4908(16) .
C3 H3 0.9500 .
C4 C5 1.382(3) .
C4 K2 3.1005(17) .
C4 H4 0.9500 .
C5 C6 1.386(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 C16 1.404(2) .
C11 C12 1.427(2) .
C12 C13 1.409(2) .
C13 C14 1.395(2) .
C13 H13 0.9500 .
C14 C15 1.384(2) .
C14 H14 0.9500 .
C15 C16 1.393(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.396(2) .
C21 C22 1.406(2) .
C22 C23 1.390(2) .
C22 H22 0.9500 .
C23 C24 1.395(3) .
C23 H23 0.9500 .
C24 C25 1.388(3) .
C24 C27 1.512(3) .
C25 C26 1.392(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C31 C36 1.405(3) .
C31 C32 1.406(2) .
C32 C33 1.397(3) .
C32 H32 0.9500 .
C33 C34 1.384(3) .
C33 H33 0.9500 .
C34 C35 1.393(3) .
C34 C37 1.513(3) .
C35 C36 1.394(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
K2 O42 2.8008(12) .
K2 O42 2.8009(12) 2_676
K2 O41 2.8024(12) .
K2 O41 2.8024(12) 2_676
K2 O43 2.8486(12) 2_676
K2 O43 2.8486(12) .
O41 C46 1.438(2) 2_676
O41 C41 1.440(2) .
O42 C42 1.421(2) .
O42 C43 1.429(2) .
O43 C45 1.421(2) .
O43 C44 1.427(2) .
C41 C42 1.498(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.498(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.496(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
K3 O61 2.7498(19) 2_565
K3 O61 2.7499(19) .
K3 O53 2.7968(12) .
K3 O53 2.7968(12) 2_565
K3 O51 2.8116(12) 2_565
K3 O51 2.8116(12) .
K3 O52 2.8145(13) 2_565
K3 O52 2.8146(13) .
K3 C62 3.459(3) .
K3 C62 3.459(3) 2_565
O51 C51 1.416(2) .
O51 C56 1.429(2) 2_565
O52 C52 1.422(2) .
O52 C53 1.435(2) .
O53 C55 1.426(2) .
O53 C54 1.429(2) .
C51 C52 1.506(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.496(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.491(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O61 C65 1.406(3) .
O61 C62 1.410(3) .
C62 C63 1.502(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.489(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.469(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
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
C21 B1 C1 C6 14.4(2) . .
C11 B1 C1 C6 139.64(15) . .
K1 B1 C1 C6 -107.03(14) . .
K1 B1 C1 C6 -145.07(12) 2_666 .
C21 B1 C1 C2 -164.18(13) . .
C11 B1 C1 C2 -38.94(18) . .
K1 B1 C1 C2 74.38(12) . .
K1 B1 C1 C2 36.34(16) 2_666 .
C21 B1 C1 K1 121.43(11) . .
C11 B1 C1 K1 -113.32(10) . .
K1 B1 C1 K1 -38.04(7) 2_666 .
C6 C1 C2 C3 -2.2(2) . .
B1 C1 C2 C3 176.44(14) . .
K1 C1 C2 C3 -105.23(13) . .
C6 C1 C2 B2 178.35(14) . .
B1 C1 C2 B2 -3.0(2) . .
K1 C1 C2 B2 75.31(12) . .
C6 C1 C2 K1 103.04(13) . .
B1 C1 C2 K1 -78.32(12) . .
C31 B2 C2 C3 -10.9(2) . .
C12 B2 C2 C3 -138.05(15) . .
K1 B2 C2 C3 110.61(15) . .
K1 B2 C2 C3 145.77(13) 2_666 .
C31 B2 C2 C1 168.49(13) . .
C12 B2 C2 C1 41.37(18) . .
K1 B2 C2 C1 -69.97(12) . .
K1 B2 C2 C1 -34.82(17) 2_666 .
C31 B2 C2 K1 -121.54(12) . .
C12 B2 C2 K1 111.34(11) . .
K1 B2 C2 K1 35.15(8) 2_666 .
C1 C2 C3 C4 -0.5(2) . .
B2 C2 C3 C4 178.92(15) . .
K1 C2 C3 C4 -83.88(17) . .
C1 C2 C3 K2 79.88(18) . .
B2 C2 C3 K2 -100.69(17) . .
K1 C2 C3 K2 -3.50(16) . .
C2 C3 C4 C5 3.1(3) . .
K2 C3 C4 C5 -121.41(18) . .
C2 C3 C4 K2 124.52(15) . .
C3 C4 C5 C6 -2.9(3) . .
K2 C4 C5 C6 -113.52(15) . .
C4 C5 C6 C1 0.1(3) . .
C2 C1 C6 C5 2.4(2) . .
B1 C1 C6 C5 -176.16(15) . .
K1 C1 C6 C5 88.44(16) . .
C21 B1 C11 C16 -9.1(2) . .
C1 B1 C11 C16 -135.59(15) . .
K1 B1 C11 C16 152.60(12) . .
K1 B1 C11 C16 115.12(14) 2_666 .
C21 B1 C11 C12 169.85(13) . .
C1 B1 C11 C12 43.37(18) . .
K1 B1 C11 C12 -28.45(17) . .
K1 B1 C11 C12 -65.93(12) 2_666 .
C21 B1 C11 K1 -124.22(11) . 2_666
C1 B1 C11 K1 109.29(10) . 2_666
K1 B1 C11 K1 37.48(8) . 2_666
C16 C11 C12 C13 -3.3(2) . .
B1 C11 C12 C13 177.73(14) . .
K1 C11 C12 C13 105.96(14) 2_666 .
C16 C11 C12 B2 173.80(14) . .
B1 C11 C12 B2 -5.2(2) . .
K1 C11 C12 B2 -76.98(12) 2_666 .
C16 C11 C12 K1 -109.22(13) . 2_666
B1 C11 C12 K1 71.77(12) . 2_666
C31 B2 C12 C13 11.7(2) . .
C2 B2 C12 C13 139.95(15) . .
K1 B2 C12 C13 -147.26(13) . .
K1 B2 C12 C13 -105.94(15) 2_666 .
C31 B2 C12 C11 -165.23(14) . .
C2 B2 C12 C11 -36.95(19) . .
K1 B2 C12 C11 35.84(17) . .
K1 B2 C12 C11 77.16(13) 2_666 .
C31 B2 C12 K1 117.61(12) . 2_666
C2 B2 C12 K1 -114.11(11) . 2_666
K1 B2 C12 K1 -41.32(7) . 2_666
C11 C12 C13 C14 2.6(2) . .
B2 C12 C13 C14 -174.31(15) . .
K1 C12 C13 C14 93.50(17) 2_666 .
C12 C13 C14 C15 0.0(3) . .
C13 C14 C15 C16 -2.0(3) . .
C14 C15 C16 C11 1.3(2) . .
C12 C11 C16 C15 1.4(2) . .
B1 C11 C16 C15 -179.61(15) . .
K1 C11 C16 C15 -81.31(17) 2_666 .
C1 B1 C21 C26 -123.08(16) . .
C11 B1 C21 C26 113.96(16) . .
K1 B1 C21 C26 -45.7(2) . .
K1 B1 C21 C26 32.8(2) 2_666 .
C1 B1 C21 C22 61.13(19) . .
C11 B1 C21 C22 -61.83(19) . .
K1 B1 C21 C22 138.48(13) . .
K1 B1 C21 C22 -143.00(12) 2_666 .
C26 C21 C22 C23 -2.1(2) . .
B1 C21 C22 C23 174.01(15) . .
C21 C22 C23 C24 0.2(3) . .
C22 C23 C24 C25 1.9(3) . .
C22 C23 C24 C27 -176.91(19) . .
C23 C24 C25 C26 -2.1(3) . .
C27 C24 C25 C26 176.75(19) . .
C24 C25 C26 C21 0.1(3) . .
C22 C21 C26 C25 1.9(2) . .
B1 C21 C26 C25 -174.10(16) . .
C12 B2 C31 C36 78.31(19) . .
C2 B2 C31 C36 -46.5(2) . .
K1 B2 C31 C36 -125.50(15) . .
K1 B2 C31 C36 157.92(12) 2_666 .
C12 B2 C31 C32 -101.66(17) . .
C2 B2 C31 C32 133.57(16) . .
K1 B2 C31 C32 54.53(19) . .
K1 B2 C31 C32 -22.0(2) 2_666 .
C36 C31 C32 C33 1.6(2) . .
B2 C31 C32 C33 -178.40(15) . .
C31 C32 C33 C34 0.2(3) . .
C32 C33 C34 C35 -1.6(3) . .
C32 C33 C34 C37 178.64(18) . .
C33 C34 C35 C36 1.1(3) . .
C37 C34 C35 C36 -179.08(18) . .
C34 C35 C36 C31 0.8(3) . .
C32 C31 C36 C35 -2.1(2) . .
B2 C31 C36 C35 177.94(16) . .
C46 O41 C41 C42 178.97(14) 2_676 .
K1 O41 C41 C42 -79.93(14) 2_676 .
K2 O41 C41 C42 50.97(16) . .
C46 O41 C41 K1 -101.10(12) 2_676 2_676
K2 O41 C41 K1 130.89(9) . 2_676
C43 O42 C42 C41 -176.77(15) . .
K2 O42 C42 C41 48.09(17) . .
O41 C41 C42 O42 -67.92(19) . .
K1 C41 C42 O42 -119.80(13) 2_676 .
C42 O42 C43 C44 179.45(15) . .
K2 O42 C43 C44 -47.31(17) . .
C45 O43 C44 C43 178.93(15) . .
K2 O43 C44 C43 -49.61(18) . .
O42 C43 C44 O43 63.5(2) . .
C44 O43 C45 C46 179.09(15) . .
K2 O43 C45 C46 47.01(17) . .
O43 C45 C46 O41 -66.82(19) . 2_676
O43 C45 C46 K1 -122.52(13) . .
C56 O51 C51 C52 178.92(15) 2_565 .
K3 O51 C51 C52 42.80(19) . .
C53 O52 C52 C51 -178.30(16) . .
K3 O52 C52 C51 54.17(17) . .
O51 C51 C52 O52 -64.8(2) . .
C52 O52 C53 C54 -176.10(15) . .
K3 O52 C53 C54 -48.27(17) . .
C55 O53 C54 C53 175.67(15) . .
K3 O53 C54 C53 -51.37(17) . .
O52 C53 C54 O53 68.4(2) . .
C54 O53 C55 C56 178.12(15) . .
K3 O53 C55 C56 47.06(17) . .
O53 C55 C56 O51 -63.52(19) . 2_565
C65 O61 C62 C63 16.6(4) . .
K3 O61 C62 C63 166.4(2) . .
C65 O61 C62 K3 -149.7(3) . .
O61 C62 C63 C64 0.3(4) . .
K3 C62 C63 C64 24.1(7) . .
C62 C63 C64 C65 -16.0(4) . .
C62 O61 C65 C64 -26.9(4) . .
K3 O61 C65 C64 -166.6(2) . .
C63 C64 C65 O61 26.4(4) . .
