#------------------------------------------------------------------------------
#$Date: 2019-11-03 13:33:15 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/84/4128421.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_4128421
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         'C40 H56 B4 K4 O3'
_chemical_formula_sum            'C40 H56 B4 K4 O3'
_chemical_formula_weight         784.48
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1111(3)
_cell_length_b                   24.7167(5)
_cell_length_c                   16.6417(4)
_cell_measurement_reflns_used    69817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.47
_cell_volume                     4349.91(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.940
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0441
_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)+(0.0606P)²+2.0069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7430
_reflns_number_total             8450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01998_si_002.cif
_cod_data_source_block           wa2552
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128421
_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   0.882
_shelx_estimated_absorpt_t_max   0.905
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.42552(4) 0.63122(2) 0.06999(3) 0.04221(12) Uani 1 1 d . . . . .
K2 K 0.61609(4) 0.66541(2) 0.34849(3) 0.04427(12) Uani 1 1 d . . . . .
K3 K 0.51731(4) 0.79357(2) 0.16948(4) 0.05253(14) Uani 1 1 d . . . . .
K4 K 1.03076(4) 0.71443(2) 0.21057(4) 0.05746(15) Uani 1 1 d . . . . .
B1 B 0.2519(2) 0.73082(9) 0.09796(13) 0.0361(4) Uani 1 1 d . . . . .
H1 H 0.355(2) 0.7242(8) 0.0924(13) 0.037(5) Uiso 1 1 d . . . . .
B2 B 0.3261(2) 0.65237(11) 0.24364(14) 0.0438(5) Uani 1 1 d . . . . .
H2 H 0.424(2) 0.6470(10) 0.2261(15) 0.052(6) Uiso 1 1 d . . . . .
C1 C 0.27172(18) 0.75322(8) 0.19297(12) 0.0384(4) Uani 1 1 d . . . . .
C2 C 0.31144(18) 0.71645(9) 0.26206(12) 0.0412(5) Uani 1 1 d . . . . .
C3 C 0.3239(2) 0.73661(12) 0.34308(13) 0.0549(6) Uani 1 1 d . . . . .
H3 H 0.352215 0.712824 0.389953 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2968(3) 0.78957(13) 0.35746(16) 0.0691(8) Uani 1 1 d . . . . .
H4 H 0.306132 0.801604 0.413263 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2560(3) 0.82487(12) 0.29059(18) 0.0690(8) Uani 1 1 d . . . . .
H5 H 0.235622 0.861225 0.299623 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2451(2) 0.80646(10) 0.20919(15) 0.0522(5) Uani 1 1 d . . . . .
H6 H 0.218652 0.831132 0.163349 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1839(2) 0.77349(9) 0.02288(13) 0.0502(5) Uani 1 1 d . . . . .
H7A H 0.175538 0.756942 -0.032071 0.075 Uiso 1 1 calc R U . . .
H7B H 0.099838 0.782811 0.026296 0.075 Uiso 1 1 calc R U . . .
H7C H 0.235354 0.806346 0.029361 0.075 Uiso 1 1 calc R U . . .
C11 C 0.18071(17) 0.67237(8) 0.08890(11) 0.0353(4) Uani 1 1 d . . . . .
C12 C 0.21356(18) 0.63577(8) 0.15841(13) 0.0383(4) Uani 1 1 d . . . . .
C13 C 0.1470(2) 0.58677(9) 0.14968(16) 0.0514(5) Uani 1 1 d . . . . .
H13 H 0.166694 0.562374 0.196016 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0535(3) 0.57260(11) 0.07597(18) 0.0626(7) Uani 1 1 d . . . . .
H14 H 0.010643 0.538977 0.072165 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0232(2) 0.60762(11) 0.00837(17) 0.0614(6) Uani 1 1 d . . . . .
H15 H -0.040160 0.598217 -0.042582 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0860(2) 0.65675(10) 0.01525(13) 0.0469(5) Uani 1 1 d . . . . .
H16 H 0.063976 0.680701 -0.031666 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3330(2) 0.61323(12) 0.32462(15) 0.0611(7) Uani 1 1 d . . . . .
H17A H 0.402182 0.625189 0.373702 0.092 Uiso 1 1 calc R U . . .
H17B H 0.252862 0.615346 0.337635 0.092 Uiso 1 1 calc R U . . .
H17C H 0.347995 0.575777 0.310873 0.092 Uiso 1 1 calc R U . . .
B1A B 0.7188(2) 0.68959(9) 0.16944(14) 0.0377(5) Uani 1 1 d . . . . .
H1A H 0.6181(19) 0.6929(8) 0.1790(13) 0.037(5) Uiso 1 1 d . . . . .
B2A B 0.8003(2) 0.76656(9) 0.31539(13) 0.0376(5) Uani 1 1 d . . . . .
H2A H 0.6900(17) 0.7651(7) 0.3141(11) 0.022(4) Uiso 1 1 d . . . . .
C1A C 0.76220(17) 0.75087(8) 0.15310(11) 0.0353(4) Uani 1 1 d . . . . .
C2A C 0.80617(17) 0.78660(7) 0.22331(11) 0.0336(4) Uani 1 1 d . . . . .
C3A C 0.8574(2) 0.83634(8) 0.21103(13) 0.0433(5) Uani 1 1 d . . . . .
H3A H 0.889139 0.859732 0.258087 0.052 Uiso 1 1 calc R U . . .
C4A C 0.8639(3) 0.85307(10) 0.13241(15) 0.0550(6) Uani 1 1 d . . . . .
H4A H 0.900502 0.886960 0.126347 0.066 Uiso 1 1 calc R U . . .
C5A C 0.8166(3) 0.81979(11) 0.06395(15) 0.0574(6) Uani 1 1 d . . . . .
H5A H 0.817856 0.831028 0.009628 0.069 Uiso 1 1 calc R U . . .
C6A C 0.7667(2) 0.76947(10) 0.07429(13) 0.0470(5) Uani 1 1 d . . . . .
H6A H 0.734493 0.746905 0.026254 0.056 Uiso 1 1 calc R U . . .
C7A C 0.7088(2) 0.64847(10) 0.08994(15) 0.0511(5) Uani 1 1 d . . . . .
H7A1 H 0.648428 0.663098 0.038538 0.077 Uiso 1 1 calc R U . . .
H7A2 H 0.792093 0.644983 0.081710 0.077 Uiso 1 1 calc R U . . .
H7A3 H 0.679953 0.612837 0.102212 0.077 Uiso 1 1 calc R U . . .
C11A C 0.81757(17) 0.66853(8) 0.25823(13) 0.0381(4) Uani 1 1 d . . . . .
C12A C 0.85754(18) 0.70543(8) 0.32767(12) 0.0378(4) Uani 1 1 d . . . . .
C13A C 0.9487(2) 0.68773(10) 0.40168(14) 0.0523(5) Uani 1 1 d . . . . .
H13A H 0.975681 0.711819 0.448259 0.063 Uiso 1 1 calc R U . . .
C14A C 1.0011(3) 0.63617(12) 0.40921(19) 0.0704(8) Uani 1 1 d . . . . .
H14A H 1.063061 0.625479 0.460047 0.085 Uiso 1 1 calc R U . . .
C15A C 0.9622(3) 0.60066(11) 0.3423(2) 0.0706(8) Uani 1 1 d . . . . .
H15A H 0.997297 0.565326 0.346836 0.085 Uiso 1 1 calc R U . . .
C16A C 0.8716(2) 0.61675(9) 0.26824(17) 0.0527(5) Uani 1 1 d . . . . .
H16A H 0.845257 0.591785 0.222793 0.063 Uiso 1 1 calc R U . . .
C17A C 0.8675(3) 0.80758(10) 0.39263(13) 0.0538(6) Uani 1 1 d . . . . .
H17D H 0.828133 0.843364 0.380638 0.081 Uiso 1 1 calc R U . . .
H17E H 0.857151 0.793550 0.445179 0.081 Uiso 1 1 calc R U . . .
H17F H 0.957829 0.810515 0.398574 0.081 Uiso 1 1 calc R U . . .
O1 O 0.4390(2) 0.52524(8) 0.08921(17) 0.0868(7) Uani 1 1 d . . . . .
C102 C 0.4671(4) 0.51281(16) 0.1798(3) 0.1061(13) Uani 1 1 d . U . . .
H10A H 0.558916 0.506847 0.206127 0.127 Uiso 1 1 calc R U . . .
H10B H 0.440070 0.542985 0.209354 0.127 Uiso 1 1 calc R U . . .
C103 C 0.3960(5) 0.46338(15) 0.1844(2) 0.1098(14) Uani 1 1 d . U . . .
H10G H 0.349075 0.467630 0.225818 0.132 Uiso 0.336(15) 1 calc R U P A 1
H10H H 0.453613 0.431965 0.200916 0.132 Uiso 0.336(15) 1 calc R U P A 1
H10I H 0.447175 0.439002 0.229056 0.132 Uiso 0.664(15) 1 calc R U P A 2
H10J H 0.316810 0.472367 0.196892 0.132 Uiso 0.664(15) 1 calc R U P A 2
C104 C 0.3082(10) 0.4562(4) 0.0986(6) 0.054(3) Uani 0.336(15) 1 d . U P A 1
H10C H 0.231599 0.478977 0.087374 0.065 Uiso 0.336(15) 1 calc R U P A 1
H10D H 0.284468 0.417880 0.084891 0.065 Uiso 0.336(15) 1 calc R U P A 1
C105 C 0.403(2) 0.4775(7) 0.0551(12) 0.098(5) Uani 0.336(15) 1 d . U P A 1
H10E H 0.476780 0.452797 0.065512 0.118 Uiso 0.336(15) 1 calc R U P A 1
H10F H 0.362678 0.480787 -0.006584 0.118 Uiso 0.336(15) 1 calc R U P A 1
C114 C 0.3682(12) 0.4378(3) 0.1017(4) 0.093(2) Uani 0.664(15) 1 d . U P A 2
H11A H 0.294436 0.413226 0.090707 0.111 Uiso 0.664(15) 1 calc R U P A 2
H11B H 0.441859 0.417196 0.096446 0.111 Uiso 0.664(15) 1 calc R U P A 2
C115 C 0.3379(9) 0.4884(3) 0.0400(4) 0.0718(18) Uani 0.664(15) 1 d . U P A 2
H11C H 0.346870 0.479719 -0.015929 0.086 Uiso 0.664(15) 1 calc R U P A 2
H11D H 0.252530 0.503249 0.032907 0.086 Uiso 0.664(15) 1 calc R U P A 2
O2 O 0.6617(2) 0.57497(9) 0.44552(14) 0.0798(6) Uani 1 1 d . . . . .
C202 C 0.6151(8) 0.5678(2) 0.5167(4) 0.070(2) Uani 0.548(13) 1 d . U P B 1
H20A H 0.529091 0.552069 0.500468 0.084 Uiso 0.548(13) 1 calc R U P B 1
H20B H 0.617294 0.601775 0.548757 0.084 Uiso 0.548(13) 1 calc R U P B 1
C212 C 0.7003(17) 0.5704(5) 0.5372(8) 0.120(4) Uiso 0.452(13) 1 d . . P B 2
H21A H 0.776210 0.593224 0.560574 0.144 Uiso 0.452(13) 1 calc R U P B 2
H21B H 0.632127 0.585766 0.556990 0.144 Uiso 0.452(13) 1 calc R U P B 2
C203 C 0.7245(7) 0.5245(3) 0.5674(3) 0.156(2) Uani 1 1 d . U . . .
H20C H 0.798301 0.543702 0.605528 0.188 Uiso 0.548(13) 1 calc R U P B 1
H20D H 0.690685 0.499251 0.601355 0.188 Uiso 0.548(13) 1 calc R U P B 1
H20E H 0.649531 0.507883 0.577711 0.188 Uiso 0.452(13) 1 calc R U P B 2
H20F H 0.794952 0.525333 0.621034 0.188 Uiso 0.452(13) 1 calc R U P B 2
C204 C 0.7591(8) 0.4964(3) 0.5044(5) 0.181(3) Uani 1 1 d . U . . .
H20G H 0.849577 0.486146 0.524192 0.217 Uiso 0.548(13) 1 calc R U P B 1
H20H H 0.707225 0.463402 0.486791 0.217 Uiso 0.548(13) 1 calc R U P B 1
H20I H 0.738537 0.457468 0.505049 0.217 Uiso 0.452(13) 1 calc R U P B 2
H20J H 0.850762 0.500277 0.512537 0.217 Uiso 0.452(13) 1 calc R U P B 2
C205 C 0.7356(16) 0.5331(7) 0.4400(11) 0.147(5) Uani 0.548(13) 1 d . U P B 1
H20K H 0.817500 0.547539 0.437412 0.177 Uiso 0.548(13) 1 calc R U P B 1
H20L H 0.695386 0.513927 0.386185 0.177 Uiso 0.548(13) 1 calc R U P B 1
C215 C 0.6794(15) 0.5234(5) 0.4197(7) 0.100(4) Uani 0.452(13) 1 d . U P B 2
H21C H 0.726406 0.523922 0.377904 0.120 Uiso 0.452(13) 1 calc R U P B 2
H21D H 0.597818 0.504531 0.395176 0.120 Uiso 0.452(13) 1 calc R U P B 2
O3 O 0.5158(2) 0.89985(7) 0.19772(14) 0.0733(5) Uani 1 1 d . . . . .
C302 C 0.5081(5) 0.91541(19) 0.2774(3) 0.1171(15) Uani 1 1 d . U . . .
H30A H 0.529548 0.884365 0.316870 0.140 Uiso 1 1 calc R U . . .
H30B H 0.420982 0.927214 0.272418 0.140 Uiso 1 1 calc R U . . .
C303 C 0.5962(5) 0.95954(19) 0.3095(3) 0.1245(16) Uani 1 1 d . U . . .
H30C H 0.646026 0.953240 0.369159 0.149 Uiso 1 1 calc R U . . .
H30D H 0.550801 0.994405 0.305245 0.149 Uiso 1 1 calc R U . . .
C304 C 0.6791(4) 0.95948(14) 0.2545(3) 0.1045(13) Uani 1 1 d . U . . .
H30E H 0.705946 0.996666 0.245924 0.125 Uiso 1 1 calc R U . . .
H30F H 0.755164 0.936904 0.279031 0.125 Uiso 1 1 calc R U . . .
C305 C 0.5981(3) 0.93621(13) 0.1746(3) 0.0851(9) Uani 1 1 d . U . . .
H30G H 0.549321 0.964976 0.137196 0.102 Uiso 1 1 calc R U . . .
H30H H 0.649835 0.916869 0.144830 0.102 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
O1 K1 C11 110.03(6) . .
O1 K1 C12 90.10(6) . .
C11 K1 C12 26.70(5) . .
O1 K1 C17A 124.68(7) . 2_464
C11 K1 C17A 90.23(6) . 2_464
C12 K1 C17A 116.59(6) . 2_464
O1 K1 B1 138.55(6) . .
C11 K1 B1 29.92(5) . .
C12 K1 B1 48.82(5) . .
C17A K1 B1 79.26(6) 2_464 .
O1 K1 C102 24.24(9) . .
C11 K1 C102 102.27(9) . .
C12 K1 C102 77.12(9) . .
C17A K1 C102 148.92(9) 2_464 .
B1 K1 C102 124.29(9) . .
O1 K1 B2 94.02(7) . .
C11 K1 B2 47.66(5) . .
C12 K1 B2 28.24(5) . .
C17A K1 B2 132.69(6) 2_464 .
B1 K1 B2 53.54(6) . .
C102 K1 B2 72.86(9) . .
O1 K1 B1A 110.10(7) . .
C11 K1 B1A 123.65(5) . .
C12 K1 B1A 119.31(5) . .
C17A K1 B1A 97.86(6) 2_464 .
B1 K1 B1A 97.36(5) . .
C102 K1 B1A 98.50(8) . .
B2 K1 B1A 91.87(6) . .
O1 K1 K3 150.89(6) . .
C11 K1 K3 76.22(4) . .
C12 K1 K3 84.86(4) . .
C17A K1 K3 82.66(5) 2_464 .
B1 K1 K3 47.55(4) . .
C102 K1 K3 127.77(7) . .
B2 K1 K3 68.72(5) . .
B1A K1 K3 50.19(4) . .
O1 K1 K2 93.99(6) . .
C11 K1 K2 89.07(4) . .
C12 K1 K2 72.37(4) . .
C17A K1 K2 138.71(5) 2_464 .
B1 K1 K2 79.88(4) . .
C102 K1 K2 70.65(7) . .
B2 K1 K2 44.22(4) . .
B1A K1 K2 50.44(4) . .
K3 K1 K2 57.166(11) . .
O1 K1 H1 155.0(5) . .
C11 K1 H1 48.5(5) . .
C12 K1 H1 65.3(5) . .
C17A K1 H1 73.7(5) 2_464 .
B1 K1 H1 18.6(5) . .
C102 K1 H1 135.2(5) . .
B2 K1 H1 62.4(5) . .
B1A K1 H1 80.7(5) . .
K3 K1 H1 30.5(5) . .
K2 K1 H1 75.3(5) . .
O1 K1 H2 92.6(5) . .
C11 K1 H2 64.3(5) . .
C12 K1 H2 45.4(5) . .
C17A K1 H2 141.2(5) 2_464 .
B1 K1 H2 64.0(5) . .
C102 K1 H2 68.8(5) . .
B2 K1 H2 17.4(5) . .
B1A K1 H2 76.1(5) . .
K3 K1 H2 63.8(5) . .
K2 K1 H2 27.0(5) . .
H1 K1 H2 67.5(7) . .
O1 K1 H1A 117.3(4) . .
C11 K1 H1A 106.5(4) . .
C12 K1 H1A 102.2(4) . .
C17A K1 H1A 103.8(4) 2_464 .
B1 K1 H1A 82.2(4) . .
C102 K1 H1A 99.8(4) . .
B2 K1 H1A 75.6(4) . .
B1A K1 H1A 17.7(4) . .
K3 K1 H1A 37.3(4) . .
K2 K1 H1A 38.0(4) . .
H1 K1 H1A 67.2(6) . .
H2 K1 H1A 61.0(7) . .
O2 K2 C12A 109.43(6) . .
O2 K2 C11A 106.39(6) . .
C12A K2 C11A 27.41(5) . .
O2 K2 C7 84.17(7) . 2_565
C12A K2 C7 88.78(6) . 2_565
C11A K2 C7 115.89(6) . 2_565
O2 K2 B2 102.48(7) . .
C12A K2 B2 140.21(6) . .
C11A K2 B2 120.36(6) . .
C7 K2 B2 118.05(7) 2_565 .
O2 K2 B2A 133.97(7) . .
C12A K2 B2A 28.77(5) . .
C11A K2 B2A 47.93(5) . .
C7 K2 B2A 79.06(6) 2_565 .
B2 K2 B2A 123.26(6) . .
O2 K2 C2 121.64(6) . .
C12A K2 C2 128.89(5) . .
C11A K2 C2 123.62(5) . .
C7 K2 C2 97.71(6) 2_565 .
B2 K2 C2 27.87(6) . .
B2A K2 C2 103.01(5) . .
O2 K2 B1A 126.05(6) . .
C12A K2 B1A 46.68(5) . .
C11A K2 B1A 27.29(5) . .
C7 K2 B1A 130.12(6) 2_565 .
B2 K2 B1A 95.11(5) . .
B2A K2 B1A 51.16(5) . .
C2 K2 B1A 96.56(5) . .
O2 K2 K3 172.34(5) . .
C12A K2 K3 73.70(4) . .
C11A K2 K3 73.00(4) . .
C7 K2 K3 103.04(4) 2_565 .
B2 K2 K3 71.97(5) . .
B2A K2 K3 51.29(4) . .
C2 K2 K3 55.39(3) . .
B1A K2 K3 50.79(4) . .
O2 K2 K1 113.41(5) . .
C12A K2 K1 95.60(4) . .
C11A K2 K1 71.69(4) . .
C7 K2 K1 158.95(5) 2_565 .
B2 K2 K1 49.00(4) . .
B2A K2 K1 95.01(4) . .
C2 K2 K1 63.67(3) . .
B1A K2 K1 49.09(4) . .
K3 K2 K1 59.007(11) . .
O2 K2 H2 107.0(6) . .
C12A K2 H2 122.8(5) . .
C11A K2 H2 100.2(5) . .
C7 K2 H2 137.8(6) 2_565 .
B2 K2 H2 20.6(5) . .
B2A K2 H2 114.3(5) . .
C2 K2 H2 41.4(5) . .
B1A K2 H2 76.2(5) . .
K3 K2 H2 66.0(5) . .
K1 K2 H2 28.5(5) . .
O2 K2 H1A 135.6(4) . .
C12A K2 H1A 62.2(4) . .
C11A K2 H1A 45.0(4) . .
C7 K2 H1A 135.3(4) 2_565 .
B2 K2 H1A 78.4(4) . .
B2A K2 H1A 58.9(4) . .
C2 K2 H1A 79.1(4) . .
B1A K2 H1A 17.7(4) . .
K3 K2 H1A 39.1(4) . .
K1 K2 H1A 36.3(4) . .
H2 K2 H1A 60.8(7) . .
O2 K2 H2A 149.4(4) . .
C12A K2 H2A 48.1(4) . .
C11A K2 H2A 63.8(4) . .
C7 K2 H2A 75.9(4) 2_565 .
B2 K2 H2A 107.3(4) . .
B2A K2 H2A 19.4(4) . .
C2 K2 H2A 84.4(4) . .
B1A K2 H2A 58.3(4) . .
K3 K2 H2A 37.4(4) . .
K1 K2 H2A 91.7(4) . .
H2 K2 H2A 103.4(7) . .
H1A K2 H2A 59.4(5) . .
O3 K3 C1A 114.58(6) . .
O3 K3 C1 104.22(6) . .
C1A K3 C1 140.26(6) . .
O3 K3 C2A 93.82(6) . .
C1A K3 C2A 27.16(5) . .
C1 K3 C2A 147.74(6) . .
O3 K3 B1 118.99(6) . .
C1A K3 B1 123.29(6) . .
C1 K3 B1 29.92(5) . .
C2A K3 B1 147.18(6) . .
O3 K3 C6 79.29(6) . .
C1A K3 C6 163.99(6) . .
C1 K3 C6 24.93(6) . .
C2A K3 C6 152.75(6) . .
B1 K3 C6 47.89(6) . .
O3 K3 B2A 97.01(6) . .
C1A K3 B2A 48.02(5) . .
C1 K3 B2A 120.93(6) . .
C2A K3 B2A 28.64(5) . .
B1 K3 B2A 135.36(6) . .
C6 K3 B2A 125.41(6) . .
O3 K3 B1A 141.41(6) . .
C1A K3 B1A 28.71(5) . .
C1 K3 B1A 111.60(6) . .
C2A K3 B1A 47.77(5) . .
B1 K3 B1A 99.43(6) . .
C6 K3 B1A 135.60(6) . .
B2A K3 B1A 52.27(5) . .
O3 K3 C302 21.04(8) . .
C1A K3 C302 120.96(9) . .
C1 K3 C302 92.71(8) . .
C2A K3 C302 95.20(9) . .
B1 K3 C302 115.70(9) . .
C6 K3 C302 69.15(8) . .
B2A K3 C302 88.21(10) . .
B1A K3 C302 140.01(10) . .
O3 K3 K2 128.57(5) . .
C1A K3 K2 75.88(4) . .
C1 K3 K2 73.43(4) . .
C2A K3 K2 74.40(4) . .
B1 K3 K2 84.86(4) . .
C6 K3 K2 89.26(5) . .
B2A K3 K2 50.96(4) . .
B1A K3 K2 53.88(4) . .
C302 K3 K2 108.71(8) . .
O3 K3 K1 164.41(5) . .
C1A K3 K1 75.78(4) . .
C1 K3 K1 68.34(4) . .
C2A K3 K1 99.33(4) . .
B1 K3 K1 48.11(4) . .
C6 K3 K1 92.47(4) . .
B2A K3 K1 98.55(4) . .
B1A K3 K1 51.72(4) . .
C302 K3 K1 160.75(7) . .
K2 K3 K1 63.828(11) . .
O3 K3 H1 135.5(5) . .
C1A K3 H1 103.9(5) . .
C1 K3 H1 46.8(5) . .
C2A K3 H1 129.0(5) . .
B1 K3 H1 19.6(5) . .
C6 K3 H1 67.3(5) . .
B2A K3 H1 126.0(5) . .
B1A K3 H1 81.7(5) . .
C302 K3 H1 135.2(5) . .
K2 K3 H1 80.9(5) . .
K1 K3 H1 30.0(5) . .
O3 K3 H1A 156.5(4) . .
C1A K3 H1A 46.7(4) . .
C1 K3 H1A 93.6(4) . .
C2A K3 H1A 63.5(4) . .
B1 K3 H1A 84.0(4) . .
C6 K3 H1A 117.6(4) . .
B2A K3 H1A 60.2(4) . .
B1A K3 H1A 18.0(4) . .
C302 K3 H1A 146.1(4) . .
K2 K3 H1A 42.5(4) . .
K1 K3 H1A 38.7(4) . .
H1 K3 H1A 68.0(6) . .
O3 K3 H2A 98.2(4) . .
C1A K3 H2A 64.5(4) . .
C1 K3 H2A 102.9(4) . .
C2A K3 H2A 47.4(4) . .
B1 K3 H2A 122.0(4) . .
C6 K3 H2A 107.1(4) . .
B2A K3 H2A 18.7(4) . .
B1A K3 H2A 60.8(4) . .
C302 K3 H2A 83.7(4) . .
K2 K3 H2A 38.1(4) . .
K1 K3 H2A 96.9(4) . .
H1 K3 H2A 118.8(6) . .
H1A K3 H2A 62.4(6) . .
C1 K4 C11A 169.66(6) 1_655 .
C1 K4 C2 27.89(6) 1_655 1_655
C11A K4 C2 142.05(6) . 1_655
C1 K4 C1A 136.21(6) 1_655 .
C11A K4 C1A 52.71(5) . .
C2 K4 C1A 161.24(6) 1_655 .
C1 K4 C12 59.04(5) 1_655 1_655
C11A K4 C12 118.72(6) . 1_655
C2 K4 C12 51.35(6) 1_655 1_655
C1A K4 C12 140.54(6) . 1_655
C1 K4 C2A 126.18(6) 1_655 .
C11A K4 C2A 58.48(5) . .
C2 K4 C2A 139.46(6) 1_655 .
C1A K4 C2A 26.87(5) . .
C12 K4 C2A 167.20(5) 1_655 .
C1 K4 C12A 146.62(5) 1_655 .
C11A K4 C12A 26.98(5) . .
C2 K4 C12A 127.71(5) 1_655 .
C1A K4 C12A 58.42(5) . .
C12 K4 C12A 134.74(5) 1_655 .
C2A K4 C12A 49.03(5) . .
C1 K4 C11 50.94(5) 1_655 1_655
C11A K4 C11 132.06(6) . 1_655
C2 K4 C11 58.54(5) 1_655 1_655
C1A K4 C11 124.44(5) . 1_655
C12 K4 C11 26.19(5) 1_655 1_655
C2A K4 C11 144.88(5) . 1_655
C12A K4 C11 156.47(6) . 1_655
C1 K4 C6 24.97(6) 1_655 1_655
C11A K4 C6 155.41(6) . 1_655
C2 K4 C6 45.09(6) 1_655 1_655
C1A K4 C6 116.32(6) . 1_655
C12 K4 C6 83.96(6) 1_655 1_655
C2A K4 C6 101.53(6) . 1_655
C12A K4 C6 129.40(5) . 1_655
C11 K4 C6 72.50(5) 1_655 1_655
C1 K4 C16A 148.39(6) 1_655 .
C11A K4 C16A 25.08(5) . .
C2 K4 C16A 122.46(6) 1_655 .
C1A K4 C16A 75.02(6) . .
C12 K4 C16A 94.46(6) 1_655 .
C2A K4 C16A 83.55(5) . .
C12A K4 C16A 44.20(6) . .
C11 K4 C16A 112.30(6) 1_655 .
C6 K4 C16A 163.29(7) 1_655 .
C1 K4 C3 44.43(5) 1_655 1_655
C11A K4 C3 125.58(6) . 1_655
C2 K4 C3 24.55(5) 1_655 1_655
C1A K4 C3 146.33(6) . 1_655
C12 K4 C3 72.70(6) 1_655 1_655
C2A K4 C3 119.59(6) . 1_655
C12A K4 C3 105.00(5) . 1_655
C11 K4 C3 83.07(5) 1_655 1_655
C6 K4 C3 48.52(6) 1_655 1_655
C16A K4 C3 115.13(6) . 1_655
C1 K4 B1A 161.43(6) 1_655 .
C11A K4 B1A 28.90(6) . .
C2 K4 B1A 169.44(6) 1_655 .
C1A K4 B1A 29.00(6) . .
C12 K4 B1A 123.06(6) 1_655 .
C2A K4 B1A 47.67(5) . .
C12A K4 B1A 47.64(5) . .
C11 K4 B1A 121.30(5) 1_655 .
C6 K4 B1A 145.32(6) 1_655 .
C16A K4 B1A 47.04(6) . .
C3 K4 B1A 152.59(5) 1_655 .
C1 B1 C11 107.97(15) . .
C1 B1 C7 114.64(17) . .
C11 B1 C7 113.80(17) . .
C1 B1 K3 68.96(10) . .
C11 B1 K3 145.48(13) . .
C7 B1 K3 97.38(13) . .
C1 B1 K1 119.25(13) . .
C11 B1 K1 66.94(10) . .
C7 B1 K1 122.41(13) . .
K3 B1 K1 84.33(5) . .
C1 B1 K4 55.45(9) . 1_455
C11 B1 K4 63.39(9) . 1_455
C7 B1 K4 104.19(13) . 1_455
K3 B1 K4 124.41(6) . 1_455
K1 B1 K4 121.89(7) . 1_455
C1 B1 H1 106.1(10) . .
C11 B1 H1 108.8(10) . .
C7 B1 H1 105.1(10) . .
K3 B1 H1 45.5(10) . .
K1 B1 H1 41.9(10) . .
K4 B1 H1 150.2(10) 1_455 .
C12 B2 C2 108.29(16) . .
C12 B2 C17 113.3(2) . .
C2 B2 C17 113.59(19) . .
C12 B2 K2 151.93(14) . .
C2 B2 K2 86.63(12) . .
C17 B2 K2 79.92(13) . .
C12 B2 K1 65.70(10) . .
C2 B2 K1 112.48(12) . .
C17 B2 K1 130.91(16) . .
K2 B2 K1 86.78(5) . .
C12 B2 K4 62.78(10) . 1_455
C2 B2 K4 57.48(9) . 1_455
C17 B2 K4 101.07(13) . 1_455
K2 B2 K4 141.65(9) . 1_455
K1 B2 K4 117.46(6) . 1_455
C12 B2 H2 105.5(11) . .
C2 B2 H2 107.5(12) . .
C17 B2 H2 108.3(11) . .
K2 B2 H2 46.6(11) . .
K1 B2 H2 40.5(11) . .
K4 B2 H2 150.6(11) 1_455 .
C6 C1 C2 118.53(18) . .
C6 C1 B1 122.47(19) . .
C2 C1 B1 118.91(18) . .
C6 C1 K4 92.00(13) . 1_455
C2 C1 K4 77.17(10) . 1_455
B1 C1 K4 97.48(11) . 1_455
C6 C1 K3 88.12(12) . .
C2 C1 K3 104.17(12) . .
B1 C1 K3 81.12(10) . .
K4 C1 K3 178.40(7) 1_455 .
C3 C2 C1 117.6(2) . .
C3 C2 B2 122.6(2) . .
C1 C2 B2 119.46(17) . .
C3 C2 K4 93.93(13) . 1_455
C1 C2 K4 74.94(11) . 1_455
B2 C2 K4 94.94(11) . 1_455
C3 C2 K2 86.26(14) . .
C1 C2 K2 125.82(12) . .
B2 C2 K2 65.50(11) . .
K4 C2 K2 156.12(8) 1_455 .
C4 C3 C2 122.7(2) . .
C4 C3 K4 92.80(16) . 1_455
C2 C3 K4 61.52(11) . 1_455
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
K4 C3 H3 116.5 1_455 .
C5 C4 C3 119.7(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.1(3) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C1 C6 C5 122.3(2) . .
C1 C6 K4 63.03(11) . 1_455
C5 C6 K4 93.77(15) . 1_455
C1 C6 K3 66.95(11) . .
C5 C6 K3 114.37(18) . .
K4 C6 K3 129.96(7) 1_455 .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
K4 C6 H6 113.7 1_455 .
K3 C6 H6 88.8 . .
B1 C7 H7A 109.5 . .
B1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
B1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C16 C11 C12 118.12(19) . .
C16 C11 B1 122.48(18) . .
C12 C11 B1 119.39(16) . .
C16 C11 K1 106.00(13) . .
C12 C11 K1 81.71(11) . .
B1 C11 K1 83.14(10) . .
C16 C11 K4 104.37(12) . 1_455
C12 C11 K4 75.12(10) . 1_455
B1 C11 K4 89.18(10) . 1_455
K1 C11 K4 147.95(7) . 1_455
C13 C12 C11 117.92(19) . .
C13 C12 B2 123.15(19) . .
C11 C12 B2 118.93(18) . .
C13 C12 K4 101.48(12) . 1_455
C11 C12 K4 78.69(11) . 1_455
B2 C12 K4 89.56(12) . 1_455
C13 C12 K1 111.60(13) . .
C11 C12 K1 71.60(10) . .
B2 C12 K1 86.05(11) . .
K4 C12 K1 143.00(7) 1_455 .
C14 C13 C12 122.5(2) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C15 C14 C13 119.5(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.5(2) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C11 122.4(2) . .
C15 C16 H16 118.8 . .
C11 C16 H16 118.8 . .
B2 C17 H17A 109.5 . .
B2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
B2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C11A B1A C1A 107.15(15) . .
C11A B1A C7A 113.06(17) . .
C1A B1A C7A 112.86(17) . .
C11A B1A K4 60.73(9) . .
C1A B1A K4 61.91(9) . .
C7A B1A K4 94.99(11) . .
C11A B1A K3 119.98(12) . .
C1A B1A K3 61.94(9) . .
C7A B1A K3 125.72(13) . .
K4 B1A K3 119.75(7) . .
C11A B1A K1 124.71(13) . .
C1A B1A K1 125.78(12) . .
C7A B1A K1 62.58(10) . .
K4 B1A K1 157.53(7) . .
K3 B1A K1 78.09(5) . .
C11A B1A K2 59.13(9) . .
C1A B1A K2 118.79(11) . .
C7A B1A K2 127.65(14) . .
K4 B1A K2 115.74(6) . .
K3 B1A K2 75.33(4) . .
K1 B1A K2 80.48(5) . .
C11A B1A H1A 107.6(10) . .
C1A B1A H1A 107.3(10) . .
C7A B1A H1A 108.6(10) . .
K4 B1A H1A 156.4(10) . .
K3 B1A H1A 45.4(10) . .
K1 B1A H1A 46.0(10) . .
K2 B1A H1A 48.5(10) . .
C17A B2A C12A 114.34(18) . .
C17A B2A C2A 114.34(17) . .
C12A B2A C2A 105.87(15) . .
C17A B2A K2 119.07(13) . .
C12A B2A K2 61.70(9) . .
C2A B2A K2 125.33(12) . .
C17A B2A K3 122.81(15) . .
C12A B2A K3 120.81(12) . .
C2A B2A K3 64.13(10) . .
K2 B2A K3 77.75(5) . .
C17A B2A H2A 104.3(8) . .
C12A B2A H2A 109.1(8) . .
C2A B2A H2A 108.8(8) . .
K2 B2A H2A 47.6(8) . .
K3 B2A H2A 44.6(8) . .
C6A C1A C2A 117.45(19) . .
C6A C1A B1A 123.66(18) . .
C2A C1A B1A 118.76(16) . .
C6A C1A K4 94.57(12) . .
C2A C1A K4 82.34(10) . .
B1A C1A K4 89.09(10) . .
C6A C1A K3 105.18(12) . .
C2A C1A K3 78.49(10) . .
B1A C1A K3 89.35(10) . .
K4 C1A K3 157.17(7) . .
C3A C2A C1A 118.55(17) . .
C3A C2A B2A 122.74(17) . .
C1A C2A B2A 118.65(16) . .
C3A C2A K3 110.23(13) . .
C1A C2A K3 74.35(10) . .
B2A C2A K3 87.24(11) . .
C3A C2A K4 97.04(12) . .
C1A C2A K4 70.79(10) . .
B2A C2A K4 98.80(11) . .
K3 C2A K4 143.05(7) . .
C4A C3A C2A 122.6(2) . .
C4A C3A H3A 118.7 . .
C2A C3A H3A 118.7 . .
C5A C4A C3A 119.0(2) . .
C5A C4A H4A 120.5 . .
C3A C4A H4A 120.5 . .
C4A C5A C6A 119.9(2) . .
C4A C5A H5A 120.1 . .
C6A C5A H5A 120.1 . .
C5A C6A C1A 122.4(2) . .
C5A C6A K4 98.34(15) . .
C1A C6A K4 61.06(10) . .
C5A C6A H6A 118.8 . .
C1A C6A H6A 118.8 . .
K4 C6A H6A 110.6 . .
B1A C7A H7A1 109.5 . .
B1A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
B1A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C16A C11A C12A 118.06(19) . .
C16A C11A B1A 122.91(19) . .
C12A C11A B1A 118.91(17) . .
C16A C11A K4 91.92(13) . .
C12A C11A K4 84.03(11) . .
B1A C11A K4 90.37(11) . .
C16A C11A K2 105.67(14) . .
C12A C11A K2 73.26(11) . .
B1A C11A K2 93.58(11) . .
K4 C11A K2 155.90(7) . .
C13A C12A C11A 118.13(19) . .
C13A C12A B2A 123.27(19) . .
C11A C12A B2A 118.53(17) . .
C13A C12A K2 103.18(13) . .
C11A C12A K2 79.33(11) . .
B2A C12A K2 89.54(11) . .
C13A C12A K4 98.73(13) . .
C11A C12A K4 68.99(10) . .
B2A C12A K4 98.42(11) . .
K2 C12A K4 147.32(7) . .
C14A C13A C12A 122.3(2) . .
C14A C13A H13A 118.9 . .
C12A C13A H13A 118.9 . .
C15A C14A C13A 119.5(2) . .
C15A C14A H14A 120.3 . .
C13A C14A H14A 120.3 . .
C14A C15A C16A 119.8(2) . .
C14A C15A H15A 120.1 . .
C16A C15A H15A 120.1 . .
C15A C16A C11A 122.3(2) . .
C15A C16A K4 99.20(16) . .
C11A C16A K4 63.01(11) . .
C15A C16A H16A 118.9 . .
C11A C16A H16A 118.9 . .
K4 C16A H16A 107.7 . .
B2A C17A H17D 109.5 . .
B2A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
B2A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C105 O1 C102 101.2(9) . .
C102 O1 C115 108.9(3) . .
C105 O1 K1 147.1(11) . .
C102 O1 K1 108.49(19) . .
C115 O1 K1 122.5(4) . .
C103 C102 O1 106.1(3) . .
C103 C102 K1 139.1(3) . .
O1 C102 K1 47.27(14) . .
C103 C102 H10A 110.5 . .
O1 C102 H10A 110.5 . .
K1 C102 H10A 108.5 . .
C103 C102 H10B 110.5 . .
O1 C102 H10B 110.5 . .
K1 C102 H10B 66.9 . .
H10A C102 H10B 108.7 . .
C114 C103 C102 105.9(4) . .
C102 C103 C104 104.9(4) . .
C102 C103 H10G 110.8 . .
C104 C103 H10G 110.8 . .
C102 C103 H10H 110.8 . .
C104 C103 H10H 110.8 . .
H10G C103 H10H 108.8 . .
C114 C103 H10I 110.6 . .
C102 C103 H10I 110.6 . .
C114 C103 H10J 110.6 . .
C102 C103 H10J 110.6 . .
H10I C103 H10J 108.7 . .
C103 C104 C105 93.9(11) . .
C103 C104 H10C 112.9 . .
C105 C104 H10C 112.9 . .
C103 C104 H10D 112.9 . .
C105 C104 H10D 112.9 . .
H10C C104 H10D 110.4 . .
O1 C105 C104 105.2(13) . .
O1 C105 H10E 110.7 . .
C104 C105 H10E 110.7 . .
O1 C105 H10F 110.7 . .
C104 C105 H10F 110.7 . .
H10E C105 H10F 108.8 . .
C103 C114 C115 102.0(5) . .
C103 C114 H11A 111.4 . .
C115 C114 H11A 111.4 . .
C103 C114 H11B 111.4 . .
C115 C114 H11B 111.4 . .
H11A C114 H11B 109.2 . .
O1 C115 C114 98.8(6) . .
O1 C115 H11C 112.0 . .
C114 C115 H11C 112.0 . .
O1 C115 H11D 112.0 . .
C114 C115 H11D 112.0 . .
H11C C115 H11D 109.7 . .
C205 O2 C202 110.1(7) . .
C215 O2 C212 103.3(7) . .
C205 O2 K2 126.9(7) . .
C215 O2 K2 126.5(5) . .
C202 O2 K2 122.8(3) . .
C212 O2 K2 128.9(5) . .
O2 C202 C203 96.1(5) . .
O2 C202 H20A 112.5 . .
C203 C202 H20A 112.5 . .
O2 C202 H20B 112.5 . .
C203 C202 H20B 112.5 . .
H20A C202 H20B 110.1 . .
C203 C212 O2 117.1(10) . .
C203 C212 H21A 108.0 . .
O2 C212 H21A 108.0 . .
C203 C212 H21B 108.0 . .
O2 C212 H21B 108.0 . .
H21A C212 H21B 107.3 . .
C212 C203 C204 103.0(7) . .
C204 C203 C202 105.5(4) . .
C204 C203 H20C 110.6 . .
C202 C203 H20C 110.6 . .
C204 C203 H20D 110.6 . .
C202 C203 H20D 110.6 . .
H20C C203 H20D 108.8 . .
C212 C203 H20E 111.2 . .
C204 C203 H20E 111.2 . .
C212 C203 H20F 111.2 . .
C204 C203 H20F 111.2 . .
H20E C203 H20F 109.1 . .
C205 C204 C203 103.1(8) . .
C203 C204 C215 104.6(6) . .
C205 C204 H20G 111.1 . .
C203 C204 H20G 111.1 . .
C205 C204 H20H 111.1 . .
C203 C204 H20H 111.1 . .
H20G C204 H20H 109.1 . .
C203 C204 H20I 110.8 . .
C215 C204 H20I 110.8 . .
C203 C204 H20J 110.8 . .
C215 C204 H20J 110.8 . .
H20I C204 H20J 108.9 . .
O2 C205 C204 115.5(11) . .
O2 C205 H20K 108.4 . .
C204 C205 H20K 108.4 . .
O2 C205 H20L 108.4 . .
C204 C205 H20L 108.4 . .
H20K C205 H20L 107.5 . .
O2 C215 C204 102.1(7) . .
O2 C215 H21C 111.3 . .
C204 C215 H21C 111.3 . .
O2 C215 H21D 111.3 . .
C204 C215 H21D 111.3 . .
H21C C215 H21D 109.2 . .
C302 O3 C305 108.2(3) . .
C302 O3 K3 116.1(2) . .
C305 O3 K3 122.47(17) . .
O3 C302 C303 108.8(3) . .
O3 C302 K3 42.86(16) . .
C303 C302 K3 135.0(3) . .
O3 C302 H30A 109.9 . .
C303 C302 H30A 109.9 . .
K3 C302 H30A 68.7 . .
O3 C302 H30B 109.9 . .
C303 C302 H30B 109.9 . .
K3 C302 H30B 112.9 . .
H30A C302 H30B 108.3 . .
C302 C303 C304 104.4(3) . .
C302 C303 H30C 110.9 . .
C304 C303 H30C 110.9 . .
C302 C303 H30D 110.9 . .
C304 C303 H30D 110.9 . .
H30C C303 H30D 108.9 . .
C305 C304 C303 103.5(3) . .
C305 C304 H30E 111.1 . .
C303 C304 H30E 111.1 . .
C305 C304 H30F 111.1 . .
C303 C304 H30F 111.1 . .
H30E C304 H30F 109.0 . .
O3 C305 C304 105.6(3) . .
O3 C305 H30G 110.6 . .
C304 C305 H30G 110.6 . .
O3 C305 H30H 110.6 . .
C304 C305 H30H 110.6 . .
H30G C305 H30H 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 2.638(2) .
K1 C11 3.0097(18) .
K1 C12 3.1387(18) .
K1 C17A 3.201(2) 2_464
K1 B1 3.248(2) .
K1 C102 3.406(4) .
K1 B2 3.436(2) .
K1 B1A 3.483(2) .
K1 K3 4.3412(7) .
K1 K2 4.5450(6) .
K1 H1 2.49(2) .
K1 H2 2.63(2) .
K1 H1A 2.80(2) .
K2 O2 2.713(2) .
K2 C12A 2.9776(19) .
K2 C11A 3.056(2) .
K2 C7 3.151(2) 2_565
K2 B2 3.175(2) .
K2 B2A 3.382(2) .
K2 C2 3.483(2) .
K2 B1A 3.553(2) .
K2 K3 4.2552(7) .
K2 H2 2.50(2) .
K2 H1A 2.91(2) .
K2 H2A 2.714(18) .
K3 O3 2.6696(18) .
K3 C1A 3.0078(18) .
K3 C1 3.0410(18) .
K3 C2A 3.0609(19) .
K3 B1 3.219(2) .
K3 C6 3.303(2) .
K3 B2A 3.398(2) .
K3 B1A 3.408(2) .
K3 C302 3.524(4) .
K3 H1 2.53(2) .
K3 H1A 2.71(2) .
K3 H2A 2.671(17) .
K4 C1 2.9418(18) 1_655
K4 C11A 2.9462(19) .
K4 C2 2.9704(19) 1_655
K4 C1A 2.9798(18) .
K4 C12 3.1209(19) 1_655
K4 C2A 3.1272(18) .
K4 C12A 3.1389(19) .
K4 C11 3.1664(18) 1_655
K4 C6 3.299(2) 1_655
K4 C16A 3.305(2) .
K4 C3 3.371(2) 1_655
K4 B1A 3.377(2) .
B1 C1 1.625(3) .
B1 C11 1.632(3) .
B1 C7 1.633(3) .
B1 H1 1.19(2) .
B2 C12 1.630(3) .
B2 C2 1.631(4) .
B2 C17 1.642(3) .
B2 H2 1.21(2) .
C1 C6 1.393(3) .
C1 C2 1.425(3) .
C2 C3 1.404(3) .
C3 C4 1.381(4) .
C3 H3 0.9500 .
C4 C5 1.377(4) .
C4 H4 0.9500 .
C5 C6 1.399(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 C16 1.403(3) .
C11 C12 1.425(3) .
C12 C13 1.403(3) .
C13 C14 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.377(4) .
C14 H14 0.9500 .
C15 C16 1.388(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
B1A C11A 1.632(3) .
B1A C1A 1.638(3) .
B1A C7A 1.645(3) .
B1A H1A 1.18(2) .
B2A C17A 1.627(3) .
B2A C12A 1.628(3) .
B2A C2A 1.630(3) .
B2A H2A 1.220(18) .
C1A C6A 1.405(3) .
C1A C2A 1.426(3) .
C2A C3A 1.396(3) .
C3A C4A 1.395(3) .
C3A H3A 0.9500 .
C4A C5A 1.372(4) .
C4A H4A 0.9500 .
C5A C6A 1.394(4) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C11A C16A 1.401(3) .
C11A C12A 1.432(3) .
C12A C13A 1.403(3) .
C13A C14A 1.390(4) .
C13A H13A 0.9500 .
C14A C15A 1.379(4) .
C14A H14A 0.9500 .
C15A C16A 1.389(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
O1 C105 1.318(16) .
O1 C102 1.474(5) .
O1 C115 1.482(7) .
C102 C103 1.470(6) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C114 1.459(7) .
C103 C104 1.472(10) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C104 C105 1.55(2) .
C104 H10C 0.9900 .
C104 H10D 0.9900 .
C105 H10E 0.9900 .
C105 H10F 0.9900 .
C114 C115 1.588(12) .
C114 H11A 0.9900 .
C114 H11B 0.9900 .
C115 H11C 0.9900 .
C115 H11D 0.9900 .
O2 C205 1.342(14) .
O2 C215 1.378(11) .
O2 C202 1.442(6) .
O2 C212 1.456(12) .
C202 C203 1.646(10) .
C202 H20A 0.9900 .
C202 H20B 0.9900 .
C212 C203 1.237(12) .
C212 H21A 0.9900 .
C212 H21B 0.9900 .
C203 C204 1.406(8) .
C203 H20C 0.9900 .
C203 H20D 0.9900 .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 C205 1.368(15) .
C204 C215 1.565(13) .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C204 H20I 0.9900 .
C204 H20J 0.9900 .
C205 H20K 0.9900 .
C205 H20L 0.9900 .
C215 H21C 0.9900 .
C215 H21D 0.9900 .
O3 C302 1.409(4) .
O3 C305 1.417(4) .
C302 C303 1.453(6) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
C303 C304 1.484(6) .
C303 H30C 0.9900 .
C303 H30D 0.9900 .
C304 C305 1.475(6) .
C304 H30E 0.9900 .
C304 H30F 0.9900 .
C305 H30G 0.9900 .
C305 H30H 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
C11 B1 C1 C6 -134.53(19) . .
C7 B1 C1 C6 -6.5(3) . .
K3 B1 C1 C6 82.02(18) . .
K1 B1 C1 C6 152.35(16) . .
K4 B1 C1 C6 -97.20(19) 1_455 .
C11 B1 C1 C2 42.1(2) . .
C7 B1 C1 C2 170.09(18) . .
K3 B1 C1 C2 -101.35(16) . .
K1 B1 C1 C2 -31.0(2) . .
K4 B1 C1 C2 79.43(15) 1_455 .
C11 B1 C1 K4 -37.33(15) . 1_455
C7 B1 C1 K4 90.66(17) . 1_455
K3 B1 C1 K4 179.22(8) . 1_455
K1 B1 C1 K4 -110.45(10) . 1_455
C11 B1 C1 K3 143.45(14) . .
C7 B1 C1 K3 -88.56(16) . .
K1 B1 C1 K3 70.33(10) . .
K4 B1 C1 K3 -179.22(8) 1_455 .
C6 C1 C2 C3 -1.3(3) . .
B1 C1 C2 C3 -178.06(18) . .
K4 C1 C2 C3 -86.53(17) 1_455 .
K3 C1 C2 C3 94.38(17) . .
C6 C1 C2 B2 172.40(18) . .
B1 C1 C2 B2 -4.4(3) . .
K4 C1 C2 B2 87.16(16) 1_455 .
K3 C1 C2 B2 -91.93(16) . .
C6 C1 C2 K4 85.23(17) . 1_455
B1 C1 C2 K4 -91.53(15) . 1_455
K3 C1 C2 K4 -179.10(8) . 1_455
C6 C1 C2 K2 -107.95(19) . .
B1 C1 C2 K2 75.3(2) . .
K4 C1 C2 K2 166.81(13) 1_455 .
K3 C1 C2 K2 -12.28(17) . .
C12 B2 C2 C3 136.43(19) . .
C17 B2 C2 C3 9.6(3) . .
K2 B2 C2 C3 -67.87(18) . .
K1 B2 C2 C3 -152.98(16) . .
K4 B2 C2 C3 97.88(19) 1_455 .
C12 B2 C2 C1 -36.9(2) . .
C17 B2 C2 C1 -163.77(18) . .
K2 B2 C2 C1 118.77(15) . .
K1 B2 C2 C1 33.7(2) . .
K4 B2 C2 C1 -75.48(15) 1_455 .
C12 B2 C2 K4 38.55(14) . 1_455
C17 B2 C2 K4 -88.28(17) . 1_455
K2 B2 C2 K4 -165.75(6) . 1_455
K1 B2 C2 K4 109.14(8) . 1_455
C12 B2 C2 K2 -155.70(16) . .
C17 B2 C2 K2 77.46(16) . .
K1 B2 C2 K2 -85.11(9) . .
K4 B2 C2 K2 165.75(6) 1_455 .
C1 C2 C3 C4 1.5(3) . .
B2 C2 C3 C4 -172.0(2) . .
K4 C2 C3 C4 -73.6(2) 1_455 .
K2 C2 C3 C4 130.3(2) . .
C1 C2 C3 K4 75.05(15) . 1_455
B2 C2 C3 K4 -98.43(18) . 1_455
K2 C2 C3 K4 -156.07(8) . 1_455
C2 C3 C4 C5 -0.2(4) . .
K4 C3 C4 C5 -57.8(3) 1_455 .
C3 C4 C5 C6 -1.1(4) . .
C2 C1 C6 C5 0.0(3) . .
B1 C1 C6 C5 176.6(2) . .
K4 C1 C6 C5 76.4(2) 1_455 .
K3 C1 C6 C5 -105.2(2) . .
C2 C1 C6 K4 -76.47(15) . 1_455
B1 C1 C6 K4 100.18(18) . 1_455
K3 C1 C6 K4 178.40(7) . 1_455
C2 C1 C6 K3 105.13(17) . .
B1 C1 C6 K3 -78.23(16) . .
K4 C1 C6 K3 -178.40(7) 1_455 .
C4 C5 C6 C1 1.3(4) . .
C4 C5 C6 K4 61.5(3) . 1_455
C4 C5 C6 K3 -75.9(3) . .
C1 B1 C11 C16 140.53(19) . .
C7 B1 C11 C16 12.1(3) . .
K3 B1 C11 C16 -140.68(19) . .
K1 B1 C11 C16 -104.63(18) . .
K4 B1 C11 C16 106.56(18) 1_455 .
C1 B1 C11 C12 -38.4(2) . .
C7 B1 C11 C12 -166.89(17) . .
K3 B1 C11 C12 40.4(3) . .
K1 B1 C11 C12 76.44(15) . .
K4 B1 C11 C12 -72.38(15) 1_455 .
C1 B1 C11 K1 -114.85(14) . .
C7 B1 C11 K1 116.68(15) . .
K3 B1 C11 K1 -36.1(2) . .
K4 B1 C11 K1 -148.81(6) 1_455 .
C1 B1 C11 K4 33.96(14) . 1_455
C7 B1 C11 K4 -94.51(15) . 1_455
K3 B1 C11 K4 112.76(19) . 1_455
K1 B1 C11 K4 148.81(6) . 1_455
C16 C11 C12 C13 -1.5(3) . .
B1 C11 C12 C13 177.52(17) . .
K1 C11 C12 C13 -105.23(17) . .
K4 C11 C12 C13 97.11(17) 1_455 .
C16 C11 C12 B2 178.29(18) . .
B1 C11 C12 B2 -2.7(3) . .
K1 C11 C12 B2 74.53(16) . .
K4 C11 C12 B2 -83.13(16) 1_455 .
C16 C11 C12 K4 -98.58(17) . 1_455
B1 C11 C12 K4 80.41(15) . 1_455
K1 C11 C12 K4 157.66(5) . 1_455
C16 C11 C12 K1 103.76(17) . .
B1 C11 C12 K1 -77.25(15) . .
K4 C11 C12 K1 -157.66(5) 1_455 .
C2 B2 C12 C13 -139.68(19) . .
C17 B2 C12 C13 -12.7(3) . .
K2 B2 C12 C13 101.1(3) . .
K1 B2 C12 C13 113.31(19) . .
K4 B2 C12 C13 -103.46(19) 1_455 .
C2 B2 C12 C11 40.6(2) . .
C17 B2 C12 C11 167.56(18) . .
K2 B2 C12 C11 -78.6(4) . .
K1 B2 C12 C11 -66.44(15) . .
K4 B2 C12 C11 76.80(15) 1_455 .
C2 B2 C12 K4 -36.22(14) . 1_455
C17 B2 C12 K4 90.76(17) . 1_455
K2 B2 C12 K4 -155.4(3) . 1_455
K1 B2 C12 K4 -143.24(7) . 1_455
C2 B2 C12 K1 107.02(13) . .
C17 B2 C12 K1 -126.00(17) . .
K2 B2 C12 K1 -12.2(3) . .
K4 B2 C12 K1 143.24(7) 1_455 .
C11 C12 C13 C14 1.4(3) . .
B2 C12 C13 C14 -178.4(2) . .
K4 C12 C13 C14 84.6(2) 1_455 .
K1 C12 C13 C14 -78.6(2) . .
C12 C13 C14 C15 -0.4(4) . .
C13 C14 C15 C16 -0.5(4) . .
C14 C15 C16 C11 0.4(4) . .
C12 C11 C16 C15 0.6(3) . .
B1 C11 C16 C15 -178.3(2) . .
K1 C11 C16 C15 89.7(2) . .
K4 C11 C16 C15 -79.9(2) 1_455 .
C11A B1A C1A C6A 136.76(18) . .
C7A B1A C1A C6A 11.7(3) . .
K4 B1A C1A C6A 94.89(17) . .
K3 B1A C1A C6A -107.89(18) . .
K1 B1A C1A C6A -60.1(2) . .
K2 B1A C1A C6A -159.54(15) . .
C11A B1A C1A C2A -38.9(2) . .
C7A B1A C1A C2A -163.97(17) . .
K4 B1A C1A C2A -80.75(14) . .
K3 B1A C1A C2A 76.48(14) . .
K1 B1A C1A C2A 124.23(15) . .
K2 B1A C1A C2A 24.8(2) . .
C11A B1A C1A K4 41.87(13) . .
C7A B1A C1A K4 -83.22(15) . .
K3 B1A C1A K4 157.22(7) . .
K1 B1A C1A K4 -155.03(10) . .
K2 B1A C1A K4 105.57(9) . .
C11A B1A C1A K3 -115.35(13) . .
C7A B1A C1A K3 119.56(15) . .
K4 B1A C1A K3 -157.22(7) . .
K1 B1A C1A K3 47.75(12) . .
K2 B1A C1A K3 -51.65(10) . .
C6A C1A C2A C3A -3.6(3) . .
B1A C1A C2A C3A 172.32(17) . .
K4 C1A C2A C3A 87.61(16) . .
K3 C1A C2A C3A -104.86(17) . .
C6A C1A C2A B2A 179.14(17) . .
B1A C1A C2A B2A -5.0(2) . .
K4 C1A C2A B2A -89.67(15) . .
K3 C1A C2A B2A 77.87(15) . .
C6A C1A C2A K3 101.27(16) . .
B1A C1A C2A K3 -82.82(14) . .
K4 C1A C2A K3 -167.54(6) . .
C6A C1A C2A K4 -91.19(16) . .
B1A C1A C2A K4 84.72(14) . .
K3 C1A C2A K4 167.54(6) . .
C17A B2A C2A C3A -3.8(3) . .
C12A B2A C2A C3A -130.63(19) . .
K2 B2A C2A C3A 163.11(15) . .
K3 B2A C2A C3A 112.37(18) . .
C17A B2A C2A C1A 173.32(18) . .
C12A B2A C2A C1A 46.5(2) . .
K2 B2A C2A C1A -19.7(2) . .
K3 B2A C2A C1A -70.47(14) . .
C17A B2A C2A K3 -116.20(17) . .
C12A B2A C2A K3 117.00(13) . .
K2 B2A C2A K3 50.74(13) . .
C17A B2A C2A K4 100.46(17) . .
C12A B2A C2A K4 -26.33(15) . .
K2 B2A C2A K4 -92.59(12) . .
K3 B2A C2A K4 -143.33(8) . .
C1A C2A C3A C4A 1.9(3) . .
B2A C2A C3A C4A 179.1(2) . .
K3 C2A C3A C4A -80.8(2) . .
K4 C2A C3A C4A 73.8(2) . .
C2A C3A C4A C5A 0.9(4) . .
C3A C4A C5A C6A -2.0(4) . .
C4A C5A C6A C1A 0.1(4) . .
C4A C5A C6A K4 -60.8(2) . .
C2A C1A C6A C5A 2.7(3) . .
B1A C1A C6A C5A -173.0(2) . .
K4 C1A C6A C5A -81.1(2) . .
K3 C1A C6A C5A 87.4(2) . .
C2A C1A C6A K4 83.73(15) . .
B1A C1A C6A K4 -91.96(17) . .
K3 C1A C6A K4 168.45(11) . .
C1A B1A C11A C16A -134.98(19) . .
C7A B1A C11A C16A -10.0(3) . .
K4 B1A C11A C16A -92.52(19) . .
K3 B1A C11A C16A 158.00(16) . .
K1 B1A C11A C16A 61.7(2) . .
K2 B1A C11A C16A 111.3(2) . .
C1A B1A C11A C12A 40.9(2) . .
C7A B1A C11A C12A 165.90(18) . .
K4 B1A C11A C12A 83.38(16) . .
K3 B1A C11A C12A -26.1(2) . .
K1 B1A C11A C12A -122.40(16) . .
K2 B1A C11A C12A -72.83(15) . .
C1A B1A C11A K4 -42.45(13) . .
C7A B1A C11A K4 82.52(16) . .
K3 B1A C11A K4 -109.48(10) . .
K1 B1A C11A K4 154.22(10) . .
K2 B1A C11A K4 -156.21(8) . .
C1A B1A C11A K2 113.76(12) . .
C7A B1A C11A K2 -121.27(15) . .
K4 B1A C11A K2 156.21(8) . .
K3 B1A C11A K2 46.73(12) . .
K1 B1A C11A K2 -49.57(13) . .
C16A C11A C12A C13A 0.2(3) . .
B1A C11A C12A C13A -175.91(18) . .
K4 C11A C12A C13A -88.80(17) . .
K2 C11A C12A C13A 99.35(18) . .
C16A C11A C12A B2A 177.26(18) . .
B1A C11A C12A B2A 1.2(3) . .
K4 C11A C12A B2A 88.27(15) . .
K2 C11A C12A B2A -83.58(15) . .
C16A C11A C12A K2 -99.16(18) . .
B1A C11A C12A K2 84.74(15) . .
K4 C11A C12A K2 171.85(6) . .
C16A C11A C12A K4 88.99(17) . .
B1A C11A C12A K4 -87.11(15) . .
K2 C11A C12A K4 -171.85(6) . .
C17A B2A C12A C13A 5.7(3) . .
C2A B2A C12A C13A 132.5(2) . .
K2 B2A C12A C13A -105.52(19) . .
K3 B2A C12A C13A -158.52(16) . .
C17A B2A C12A C11A -171.20(17) . .
C2A B2A C12A C11A -44.4(2) . .
K2 B2A C12A C11A 77.58(15) . .
K3 B2A C12A C11A 24.6(2) . .
C17A B2A C12A K2 111.22(15) . .
C2A B2A C12A K2 -121.98(13) . .
K3 B2A C12A K2 -53.00(11) . .
C17A B2A C12A K4 -100.59(16) . .
C2A B2A C12A K4 26.20(15) . .
K2 B2A C12A K4 148.18(8) . .
K3 B2A C12A K4 95.18(10) . .
C11A C12A C13A C14A 0.3(3) . .
B2A C12A C13A C14A -176.6(2) . .
K2 C12A C13A C14A 85.1(2) . .
K4 C12A C13A C14A -70.5(2) . .
C12A C13A C14A C15A -0.4(4) . .
C13A C14A C15A C16A 0.1(4) . .
C14A C15A C16A C11A 0.4(4) . .
C14A C15A C16A K4 64.2(3) . .
C12A C11A C16A C15A -0.6(3) . .
B1A C11A C16A C15A 175.4(2) . .
K4 C11A C16A C15A 83.7(2) . .
K2 C11A C16A C15A -79.6(2) . .
C12A C11A C16A K4 -84.26(16) . .
B1A C11A C16A K4 91.68(18) . .
K2 C11A C16A K4 -163.33(11) . .
C105 O1 C102 C103 -22.2(12) . .
C115 O1 C102 C103 8.0(5) . .
K1 O1 C102 C103 143.5(3) . .
C105 O1 C102 K1 -165.7(12) . .
C115 O1 C102 K1 -135.5(4) . .
O1 C102 C103 C114 20.3(7) . .
K1 C102 C103 C114 62.2(8) . .
O1 C102 C103 C104 -12.4(7) . .
K1 C102 C103 C104 29.5(8) . .
C102 C103 C104 C105 35.9(13) . .
C102 O1 C105 C104 47.4(18) . .
K1 O1 C105 C104 -107.0(12) . .
C103 C104 C105 O1 -54.0(19) . .
C102 C103 C114 C115 -38.5(10) . .
C102 O1 C115 C114 -29.9(8) . .
K1 O1 C115 C114 -157.9(5) . .
C103 C114 C115 O1 41.4(10) . .
C205 O2 C202 C203 20.5(9) . .
K2 O2 C202 C203 -155.0(3) . .
C215 O2 C212 C203 -7.1(15) . .
K2 O2 C212 C203 -174.8(9) . .
O2 C212 C203 C204 25.3(16) . .
O2 C202 C203 C204 -30.0(6) . .
C202 C203 C204 C205 28.1(11) . .
C212 C203 C204 C215 -31.2(14) . .
C202 O2 C205 C204 -5.2(16) . .
K2 O2 C205 C204 170.1(8) . .
C203 C204 C205 O2 -16.3(17) . .
C212 O2 C215 C204 -12.9(11) . .
K2 O2 C215 C204 155.2(5) . .
C203 C204 C215 O2 27.4(12) . .
C305 O3 C302 C303 -5.3(5) . .
K3 O3 C302 C303 137.0(4) . .
C305 O3 C302 K3 -142.3(3) . .
O3 C302 C303 C304 -14.2(6) . .
K3 C302 C303 C304 26.8(7) . .
C302 C303 C304 C305 27.2(5) . .
C302 O3 C305 C304 22.8(4) . .
K3 O3 C305 C304 -116.5(2) . .
C303 C304 C305 O3 -30.9(4) . .
