#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/49/4104911.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_4104911
loop_
_publ_author_name
'Manabu Hatano'
'Toshikatsu Maki'
'Katsuhiko Moriyama'
'Manabu Arinobe'
'Kazuaki Ishihara'
_publ_section_title
;
 Pyridinium 1,1'-Binaphthyl-2,2'-disulfonates as Highly Effective Chiral
 Brønsted Acid-Base Combined Salt Catalysts for Enantioselective
 Mannich-Type Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12015
_journal_page_last               12015
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H12 K2 O7.5 S2'
_chemical_formula_weight         514.61
_chemical_name_common
'Potassium (R)-1,1'-binaphthyl-2,2'-disulfonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.895(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.154(4)
_cell_length_b                   8.887(2)
_cell_length_c                   15.525(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2086.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15863
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                8683
_reflns_number_total             10441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904923u_si_001.cif
_cod_data_source_block           sacidkb
_cod_original_cell_volume        2086.1(8)
_cod_database_code               4104911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.2733(2) 0.1804(3) 0.03665(18) 0.0190(6) Uani 1 1 d .
C2 C 0.3554(2) 0.2000(3) 0.00557(18) 0.0191(6) Uani 1 1 d .
C3 C 0.3787(2) 0.1188(4) -0.06804(18) 0.0226(6) Uani 1 1 d .
H3A H 0.4356 0.1307 -0.0877 0.027 Uiso 1 1 calc R
C4 C 0.3204(2) 0.0237(4) -0.11089(19) 0.0241(6) Uani 1 1 d .
H4A H 0.3383 -0.0339 -0.1574 0.029 Uiso 1 1 calc R
C5 C 0.1670(2) -0.0720(4) -0.1346(2) 0.0269(7) Uani 1 1 d .
H5A H 0.1825 -0.1262 -0.1833 0.032 Uiso 1 1 calc R
C6 C 0.0812(2) -0.0739(4) -0.1114(2) 0.0318(8) Uani 1 1 d .
H6A H 0.0378 -0.1266 -0.1454 0.038 Uiso 1 1 calc R
C7 C 0.0584(2) 0.0018(4) -0.0380(2) 0.0316(8) Uani 1 1 d .
H7A H -0.0004 -0.0014 -0.0224 0.038 Uiso 1 1 calc R
C8 C 0.1198(2) 0.0810(4) 0.0119(2) 0.0255(7) Uani 1 1 d .
H8A H 0.1030 0.1296 0.0620 0.031 Uiso 1 1 calc R
C9 C 0.2087(2) 0.0908(4) -0.01074(18) 0.0213(6) Uani 1 1 d .
C10 C 0.2326(2) 0.0116(4) -0.08528(18) 0.0209(6) Uani 1 1 d .
C11 C 0.24525(19) 0.2555(4) 0.11695(17) 0.0185(6) Uani 1 1 d .
C12 C 0.2539(2) 0.1879(4) 0.19657(19) 0.0214(6) Uani 1 1 d .
C13 C 0.2231(3) 0.2595(5) 0.2707(2) 0.0332(8) Uani 1 1 d .
H13A H 0.2279 0.2103 0.3244 0.040 Uiso 1 1 calc R
C14 C 0.1868(3) 0.3983(5) 0.2640(2) 0.0345(8) Uani 1 1 d .
H14A H 0.1676 0.4450 0.3138 0.041 Uiso 1 1 calc R
C15 C 0.1449(3) 0.6244(4) 0.1762(2) 0.0364(9) Uani 1 1 d .
H15A H 0.1287 0.6755 0.2257 0.044 Uiso 1 1 calc R
C16 C 0.1374(3) 0.6947(4) 0.0981(3) 0.0382(9) Uani 1 1 d .
H16A H 0.1171 0.7946 0.0941 0.046 Uiso 1 1 calc R
C17 C 0.1598(2) 0.6180(4) 0.0232(2) 0.0340(8) Uani 1 1 d .
H17A H 0.1528 0.6660 -0.0308 0.041 Uiso 1 1 calc R
C18 C 0.1917(2) 0.4741(4) 0.0285(2) 0.0259(7) Uani 1 1 d .
H18A H 0.2059 0.4242 -0.0221 0.031 Uiso 1 1 calc R
C19 C 0.2036(2) 0.3991(4) 0.10899(19) 0.0215(6) Uani 1 1 d .
C20 C 0.1769(2) 0.4759(4) 0.1833(2) 0.0272(7) Uani 1 1 d .
S1 S 0.43801(5) 0.32495(9) 0.05171(5) 0.02015(15) Uani 1 1 d .
O1 O 0.39449(16) 0.4476(3) 0.09338(18) 0.0387(6) Uani 1 1 d .
O2 O 0.48428(18) 0.3747(3) -0.02123(15) 0.0414(7) Uani 1 1 d .
O3 O 0.49380(18) 0.2389(3) 0.11176(16) 0.0409(7) Uani 1 1 d .
S2 S 0.31126(5) 0.01543(9) 0.22157(5) 0.02310(16) Uani 1 1 d .
O4 O 0.24980(18) -0.0729(3) 0.26841(16) 0.0385(6) Uani 1 1 d .
O5 O 0.33654(16) -0.0549(3) 0.14273(14) 0.0289(5) Uani 1 1 d .
O6 O 0.38849(16) 0.0642(3) 0.27590(14) 0.0321(6) Uani 1 1 d .
K1 K 0.43068(6) 0.38899(10) 0.27901(6) 0.0429(2) Uani 1 1 d .
K2 K 0.64183(6) 0.22620(9) -0.02222(5) 0.03631(19) Uani 1 1 d .
K3 K 0.53321(5) 0.97467(8) 0.18743(5) 0.02859(16) Uani 1 1 d .
K4 K 0.54505(5) 0.51167(10) 0.55387(5) 0.03303(18) Uani 1 1 d .
C21 C 0.7702(2) -0.0276(4) 0.38887(18) 0.0200(6) Uani 1 1 d .
C22 C 0.7182(2) -0.1503(4) 0.40108(18) 0.0215(6) Uani 1 1 d .
C23 C 0.7201(2) -0.2773(4) 0.3451(2) 0.0260(7) Uani 1 1 d .
H23A H 0.6837 -0.3608 0.3539 0.031 Uiso 1 1 calc R
C24 C 0.7748(2) -0.2775(4) 0.2789(2) 0.0304(8) Uani 1 1 d .
H24A H 0.7751 -0.3615 0.2422 0.036 Uiso 1 1 calc R
C25 C 0.8905(3) -0.1573(5) 0.1979(2) 0.0353(9) Uani 1 1 d .
H25A H 0.8910 -0.2402 0.1602 0.042 Uiso 1 1 calc R
C26 C 0.9469(3) -0.0412(5) 0.1882(2) 0.0393(9) Uani 1 1 d .
H26A H 0.9863 -0.0444 0.1440 0.047 Uiso 1 1 calc R
C27 C 0.9471(3) 0.0836(5) 0.2434(2) 0.0378(9) Uani 1 1 d .
H27A H 0.9877 0.1620 0.2371 0.045 Uiso 1 1 calc R
C28 C 0.8886(2) 0.0920(4) 0.3065(2) 0.0300(7) Uani 1 1 d .
H28A H 0.8879 0.1779 0.3418 0.036 Uiso 1 1 calc R
C29 C 0.8288(2) -0.0276(4) 0.31928(18) 0.0230(6) Uani 1 1 d .
C30 C 0.8307(2) -0.1550(4) 0.26432(19) 0.0268(7) Uani 1 1 d .
C31 C 0.7801(2) 0.1051(3) 0.44890(17) 0.0179(6) Uani 1 1 d .
C32 C 0.7317(2) 0.2349(4) 0.43922(17) 0.0194(6) Uani 1 1 d .
C33 C 0.7547(2) 0.3634(4) 0.4899(2) 0.0260(7) Uani 1 1 d .
H33A H 0.7206 0.4515 0.4830 0.031 Uiso 1 1 calc R
C34 C 0.8261(3) 0.3602(4) 0.5487(2) 0.0319(8) Uani 1 1 d .
H34A H 0.8407 0.4464 0.5817 0.038 Uiso 1 1 calc R
C35 C 0.9549(3) 0.2234(5) 0.6186(2) 0.0386(9) Uani 1 1 d .
H35A H 0.9716 0.3089 0.6514 0.046 Uiso 1 1 calc R
C36 C 1.0043(3) 0.0976(6) 0.6273(3) 0.0459(10) Uani 1 1 d .
H36A H 1.0545 0.0961 0.6663 0.055 Uiso 1 1 calc R
C37 C 0.9813(3) -0.0302(5) 0.5790(2) 0.0404(9) Uani 1 1 d .
H37A H 1.0166 -0.1171 0.5849 0.048 Uiso 1 1 calc R
C38 C 0.9081(2) -0.0298(4) 0.5233(2) 0.0293(7) Uani 1 1 d .
H38A H 0.8927 -0.1175 0.4919 0.035 Uiso 1 1 calc R
C39 C 0.8548(2) 0.0992(4) 0.51169(18) 0.0221(6) Uani 1 1 d .
C40 C 0.8779(2) 0.2297(4) 0.56048(19) 0.0258(7) Uani 1 1 d .
S3 S 0.64755(5) -0.17570(9) 0.48678(5) 0.02163(15) Uani 1 1 d .
O7 O 0.63615(17) -0.0339(3) 0.53156(15) 0.0331(6) Uani 1 1 d .
O8 O 0.56401(15) -0.2288(3) 0.44441(15) 0.0282(5) Uani 1 1 d .
O9 O 0.68930(17) -0.2926(3) 0.54045(14) 0.0348(6) Uani 1 1 d .
S4 S 0.64285(5) 0.25827(9) 0.35892(5) 0.02326(17) Uani 1 1 d .
O10 O 0.58758(19) 0.3769(4) 0.39054(17) 0.0441(7) Uani 1 1 d .
O11 O 0.59525(17) 0.1182(3) 0.34619(15) 0.0345(6) Uani 1 1 d .
O12 O 0.68619(18) 0.3043(3) 0.28229(15) 0.0376(6) Uani 1 1 d .
O13 O 0.50182(19) 0.6983(3) 0.26811(17) 0.0433(7) Uani 1 1 d .
O14 O 0.3392(2) 0.6705(5) 0.3337(2) 0.0795(13) Uani 1 1 d .
O15 O 0.69605(18) 1.1079(3) 0.14434(16) 0.0403(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 C9 119.7(3) . .
C2 C1 C11 123.3(3) . .
C9 C1 C11 117.0(3) . .
C1 C2 C3 120.0(3) . .
C1 C2 S1 124.3(2) . .
C3 C2 S1 115.7(2) . .
C4 C3 C2 121.4(3) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C10 120.0(3) . .
C3 C4 K2 96.28(19) . 2_645
C10 C4 K2 83.84(18) . 2_645
C3 C4 H4A 120.0 . .
C10 C4 H4A 120.0 . .
K2 C4 H4A 89.9 2_645 .
C6 C5 C10 120.4(3) . .
C6 C5 H5A 119.8 . .
C10 C5 H5A 119.8 . .
C5 C6 C7 120.2(3) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C8 C7 C6 121.2(3) . .
C8 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C7 C8 C9 120.9(3) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C8 C9 C10 118.1(3) . .
C8 C9 C1 122.4(3) . .
C10 C9 C1 119.4(3) . .
C4 C10 C5 121.6(3) . .
C4 C10 C9 119.1(3) . .
C5 C10 C9 119.2(3) . .
C4 C10 K2 72.57(18) . 2_645
C5 C10 K2 102.4(2) . 2_645
C9 C10 K2 97.47(18) . 2_645
C12 C11 C19 119.0(3) . .
C12 C11 C1 122.5(3) . .
C19 C11 C1 118.4(3) . .
C11 C12 C13 121.1(3) . .
C11 C12 S2 125.8(2) . .
C13 C12 S2 112.9(2) . .
C11 C12 K1 97.7(2) . .
C13 C12 K1 75.7(2) . .
S2 C12 K1 90.57(12) . .
C14 C13 C12 120.1(3) . .
C14 C13 K1 93.8(3) . .
C12 C13 K1 79.9(2) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
K1 C13 H13A 96.3 . .
C13 C14 C20 121.6(3) . .
C13 C14 H14A 119.2 . .
C20 C14 H14A 119.2 . .
C16 C15 C20 120.5(3) . .
C16 C15 H15A 119.7 . .
C20 C15 H15A 119.7 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C18 C17 C16 120.4(3) . .
C18 C17 K2 87.3(2) . 2_655
C16 C17 K2 98.0(3) . 2_655
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
K2 C17 H17A 84.7 2_655 .
C17 C18 C19 121.1(3) . .
C17 C18 K2 68.9(2) . 2_655
C19 C18 K2 106.7(2) . 2_655
C17 C18 H18A 119.4 . .
C19 C18 H18A 119.4 . .
K2 C18 H18A 94.3 2_655 .
C18 C19 C20 117.6(3) . .
C18 C19 C11 121.8(3) . .
C20 C19 C11 120.5(3) . .
C15 C20 C19 120.1(3) . .
C15 C20 C14 122.4(3) . .
C19 C20 C14 117.5(3) . .
O3 S1 O2 112.15(18) . .
O3 S1 O1 112.13(17) . .
O2 S1 O1 112.38(18) . .
O3 S1 C2 107.15(15) . .
O2 S1 C2 103.93(14) . .
O1 S1 C2 108.58(14) . .
O3 S1 K2 65.36(12) . .
O2 S1 K2 47.78(13) . .
O1 S1 K2 141.09(11) . .
C2 S1 K2 108.95(10) . .
O3 S1 K1 60.11(12) . .
O2 S1 K1 140.74(11) . .
O1 S1 K1 52.80(12) . .
C2 S1 K1 115.20(10) . .
K2 S1 K1 116.90(3) . .
O3 S1 K2 138.60(12) . 2_655
O2 S1 K2 77.56(13) . 2_655
O1 S1 K2 36.25(12) . 2_655
C2 S1 K2 109.12(10) . 2_655
K2 S1 K2 118.78(3) . 2_655
K1 S1 K2 86.47(3) . 2_655
S1 O1 K2 125.62(16) . 2_655
S1 O1 K1 104.12(14) . .
K2 O1 K1 124.83(9) 2_655 .
S1 O2 K3 145.37(17) . 2_645
S1 O2 K2 109.19(16) . .
K3 O2 K2 100.44(9) 2_645 .
S1 O3 K3 148.97(16) . 1_545
S1 O3 K1 96.42(14) . .
K3 O3 K1 94.68(8) 1_545 .
S1 O3 K2 90.26(13) . .
K3 O3 K2 96.34(9) 1_545 .
K1 O3 K2 146.30(10) . .
O5 S2 O4 113.94(16) . .
O5 S2 O6 111.61(14) . .
O4 S2 O6 112.80(15) . .
O5 S2 C12 109.77(14) . .
O4 S2 C12 104.65(15) . .
O6 S2 C12 103.23(15) . .
O5 S2 K3 60.64(10) . 1_545
O4 S2 K3 133.16(11) . 1_545
O6 S2 K3 50.99(10) . 1_545
C12 S2 K3 121.26(11) . 1_545
S2 O5 K2 159.36(15) . 2_645
S2 O5 K3 94.69(11) . 1_545
K2 O5 K3 93.25(7) 2_645 1_545
S2 O6 K3 104.92(12) . 1_545
S2 O6 K4 135.83(15) . 2_646
K3 O6 K4 99.96(8) 1_545 2_646
S2 O6 K1 117.59(13) . .
K3 O6 K1 96.35(8) 1_545 .
K4 O6 K1 94.81(8) 2_646 .
O10 K1 O1 134.00(8) . .
O10 K1 O6 98.28(8) . .
O1 K1 O6 97.53(7) . .
O10 K1 O13 77.14(9) . .
O1 K1 O13 79.87(8) . .
O6 K1 O13 169.90(8) . .
O10 K1 O14 103.97(10) . .
O1 K1 O14 94.03(9) . .
O6 K1 O14 135.47(9) . .
O13 K1 O14 54.63(9) . .
O10 K1 O3 101.48(8) . .
O1 K1 O3 46.33(7) . .
O6 K1 O3 69.38(7) . .
O13 K1 O3 102.45(8) . .
O14 K1 O3 139.61(8) . .
O10 K1 O7 75.88(7) . 2_656
O1 K1 O7 143.17(7) . 2_656
O6 K1 O7 98.07(7) . 2_656
O13 K1 O7 89.60(7) . 2_656
O14 K1 O7 52.51(7) . 2_656
O3 K1 O7 166.87(7) . 2_656
O10 K1 C13 139.06(9) . .
O1 K1 C13 84.88(8) . .
O6 K1 C13 57.42(8) . .
O13 K1 C13 131.47(9) . .
O14 K1 C13 81.19(11) . .
O3 K1 C13 99.27(8) . .
O7 K1 C13 75.96(8) 2_656 .
O10 K1 C12 144.48(9) . .
O1 K1 C12 68.57(7) . .
O6 K1 C12 46.85(7) . .
O13 K1 C12 138.37(8) . .
O14 K1 C12 100.19(10) . .
O3 K1 C12 74.96(7) . .
O7 K1 C12 99.54(8) 2_656 .
C13 K1 C12 24.32(7) . .
O10 K1 S4 22.91(6) . .
O1 K1 S4 120.17(6) . .
O6 K1 S4 82.90(5) . .
O13 K1 S4 89.95(6) . .
O14 K1 S4 126.51(9) . .
O3 K1 S4 80.22(5) . .
O7 K1 S4 94.76(5) 2_656 .
C13 K1 S4 136.55(7) . .
C12 K1 S4 129.03(6) . .
O10 K1 S1 120.83(6) . .
O1 K1 S1 23.09(5) . .
O6 K1 S1 81.37(5) . .
O13 K1 S1 93.18(6) . .
O14 K1 S1 117.09(7) . .
O3 K1 S1 23.47(5) . .
O7 K1 S1 163.25(6) 2_656 .
C13 K1 S1 89.95(6) . .
C12 K1 S1 67.79(5) . .
S4 K1 S1 101.75(3) . .
O10 K1 K4 64.15(7) . 2_646
O1 K1 K4 137.87(6) . 2_646
O6 K1 K4 41.19(5) . 2_646
O13 K1 K4 138.77(6) . 2_646
O14 K1 K4 120.48(6) . 2_646
O3 K1 K4 98.74(6) . 2_646
O7 K1 K4 68.43(5) 2_656 2_646
C13 K1 K4 78.11(7) . 2_646
C12 K1 K4 81.25(6) . 2_646
S4 K1 K4 59.35(2) . 2_646
S1 K1 K4 118.01(3) . 2_646
O2 K2 O5 78.78(8) . 2_655
O2 K2 O1 106.63(8) . 2_645
O5 K2 O1 113.31(8) 2_655 2_645
O2 K2 O15 111.74(8) . 1_545
O5 K2 O15 147.12(8) 2_655 1_545
O1 K2 O15 93.99(8) 2_645 1_545
O2 K2 C17 168.82(9) . 2_645
O5 K2 C17 93.16(9) 2_655 2_645
O1 K2 C17 83.60(9) 2_645 2_645
O15 K2 C17 71.16(9) 1_545 2_645
O2 K2 O3 47.10(7) . .
O5 K2 O3 123.23(8) 2_655 .
O1 K2 O3 99.47(8) 2_645 .
O15 K2 O3 65.89(7) 1_545 .
C17 K2 O3 137.05(9) 2_645 .
O2 K2 C4 74.36(8) . 2_655
O5 K2 C4 80.71(8) 2_655 2_655
O1 K2 C4 165.96(8) 2_645 2_655
O15 K2 C4 73.04(8) 1_545 2_655
C17 K2 C4 96.85(9) 2_645 2_655
O3 K2 C4 70.64(7) . 2_655
O2 K2 C18 167.32(9) . 2_645
O5 K2 C18 109.11(8) 2_655 2_645
O1 K2 C18 61.41(8) 2_645 2_645
O15 K2 C18 67.26(8) 1_545 2_645
C17 K2 C18 23.83(9) 2_645 2_645
O3 K2 C18 127.35(8) . 2_645
C4 K2 C18 116.11(8) 2_655 2_645
O2 K2 S1 23.03(5) . .
O5 K2 S1 101.34(6) 2_655 .
O1 K2 S1 101.63(6) 2_645 .
O15 K2 S1 90.08(6) 1_545 .
C17 K2 S1 160.93(8) 2_645 .
O3 K2 S1 24.37(5) . .
C4 K2 S1 73.65(6) 2_655 .
C18 K2 S1 149.05(6) 2_645 .
O2 K2 C10 95.38(8) . 2_655
O5 K2 C10 74.08(7) 2_655 2_655
O1 K2 C10 157.67(8) 2_645 2_655
O15 K2 C10 73.95(8) 1_545 2_655
C17 K2 C10 74.79(9) 2_645 2_655
O3 K2 C10 92.71(7) . 2_655
C4 K2 C10 23.59(7) 2_655 2_655
C18 K2 C10 96.35(8) 2_645 2_655
S1 K2 C10 97.19(6) . 2_655
O2 K2 S1 100.59(6) . 2_645
O5 K2 S1 129.80(6) 2_655 2_645
O1 K2 S1 18.14(5) 2_645 2_645
O15 K2 S1 80.37(6) 1_545 2_645
C17 K2 S1 90.52(7) 2_645 2_645
O3 K2 S1 82.98(6) . 2_645
C4 K2 S1 148.28(6) 2_655 2_645
C18 K2 S1 66.74(6) 2_645 2_645
S1 K2 S1 89.65(2) . 2_645
C10 K2 S1 153.38(6) 2_655 2_645
O2 K2 K3 39.75(5) . 2_645
O5 K2 K3 46.11(6) 2_655 2_645
O1 K2 K3 97.32(6) 2_645 2_645
O15 K2 K3 151.41(6) 1_545 2_645
C17 K2 K3 136.12(8) 2_645 2_645
O3 K2 K3 86.33(5) . 2_645
C4 K2 K3 92.06(6) 2_655 2_645
C18 K2 K3 140.72(6) 2_645 2_645
S1 K2 K3 61.96(2) . 2_645
C10 K2 K3 102.10(6) 2_655 2_645
S1 K2 K3 103.81(3) 2_645 2_645
O3 K3 O2 82.30(9) 1_565 2_655
O3 K3 O6 78.80(9) 1_565 1_565
O2 K3 O6 122.12(8) 2_655 1_565
O3 K3 O13 157.34(9) 1_565 .
O2 K3 O13 97.38(9) 2_655 .
O6 K3 O13 82.36(8) 1_565 .
O3 K3 O15 72.78(9) 1_565 .
O2 K3 O15 86.76(9) 2_655 .
O6 K3 O15 136.00(8) 1_565 .
O13 K3 O15 129.88(9) . .
O3 K3 O11 92.13(8) 1_565 1_565
O2 K3 O11 164.01(9) 2_655 1_565
O6 K3 O11 70.90(8) 1_565 1_565
O13 K3 O11 93.50(8) . 1_565
O15 K3 O11 77.26(7) . 1_565
O3 K3 O5 77.78(8) 1_565 1_565
O2 K3 O5 73.95(7) 2_655 1_565
O6 K3 O5 48.75(6) 1_565 1_565
O13 K3 O5 80.36(8) . 1_565
O15 K3 O5 146.65(7) . 1_565
O11 K3 O5 119.65(7) 1_565 1_565
O3 K3 S2 77.58(7) 1_565 1_565
O2 K3 S2 98.41(6) 2_655 1_565
O6 K3 S2 24.09(5) 1_565 1_565
O13 K3 S2 80.07(6) . 1_565
O15 K3 S2 148.94(7) . 1_565
O11 K3 S2 94.98(6) 1_565 1_565
O5 K3 S2 24.67(4) 1_565 1_565
O3 K3 K2 94.62(6) 1_565 2_655
O2 K3 K2 39.81(7) 2_655 2_655
O6 K3 K2 88.02(6) 1_565 2_655
O13 K3 K2 72.14(6) . 2_655
O15 K3 K2 126.57(6) . 2_655
O11 K3 K2 156.15(6) 1_565 2_655
O5 K3 K2 40.64(4) 1_565 2_655
S2 K3 K2 64.37(2) 1_565 2_655
O3 K3 K4 106.09(7) 1_565 2_656
O2 K3 K4 154.02(7) 2_655 2_656
O6 K3 K4 40.20(5) 1_565 2_656
O13 K3 K4 65.34(6) . 2_656
O15 K3 K4 119.14(6) . 2_656
O11 K3 K4 41.97(5) 1_565 2_656
O5 K3 K4 83.71(5) 1_565 2_656
S2 K3 K4 60.89(2) 1_565 2_656
K2 K3 K4 114.26(3) 2_655 2_656
O3 K3 K1 46.76(6) 1_565 1_565
O2 K3 K1 125.55(6) 2_655 1_565
O6 K3 K1 43.38(6) 1_565 1_565
O13 K3 K1 121.84(6) . 1_565
O15 K3 K1 93.44(6) . 1_565
O11 K3 K1 55.82(6) 1_565 1_565
O5 K3 K1 77.09(5) 1_565 1_565
S2 K3 K1 58.67(2) 1_565 1_565
K2 K3 K1 115.33(3) 2_655 1_565
K4 K3 K1 59.436(19) 2_656 1_565
O3 K3 K2 46.11(7) 1_565 1_565
O2 K3 K2 58.53(7) 2_655 1_565
O6 K3 K2 124.88(6) 1_565 1_565
O13 K3 K2 149.74(6) . 1_565
O15 K3 K2 40.29(5) . 1_565
O11 K3 K2 107.10(6) 1_565 1_565
O5 K3 K2 106.81(5) 1_565 1_565
S2 K3 K2 118.73(3) 1_565 1_565
K2 K3 K2 93.94(2) 2_655 1_565
K4 K3 K2 143.52(3) 2_656 1_565
K1 K3 K2 88.33(3) 1_565 1_565
O8 K4 O6 107.66(8) 2_656 2_656
O8 K4 O9 165.61(8) 2_656 1_565
O6 K4 O9 74.66(7) 2_656 1_565
O8 K4 O11 77.30(8) 2_656 2_656
O6 K4 O11 70.61(7) 2_656 2_656
O9 K4 O11 116.30(8) 1_565 2_656
O8 K4 O8 136.21(4) 2_656 1_565
O6 K4 O8 112.18(8) 2_656 1_565
O9 K4 O8 49.77(7) 1_565 1_565
O11 K4 O8 99.26(8) 2_656 1_565
O8 K4 O10 81.68(9) 2_656 .
O6 K4 O10 143.32(8) 2_656 .
O9 K4 O10 88.32(8) 1_565 .
O11 K4 O10 145.04(8) 2_656 .
O8 K4 O10 77.28(8) 1_565 .
O8 K4 O7 49.80(7) 2_656 2_656
O6 K4 O7 134.44(7) 2_656 2_656
O9 K4 O7 138.14(7) 1_565 2_656
O11 K4 O7 66.07(7) 2_656 2_656
O8 K4 O7 88.41(7) 1_565 2_656
O10 K4 O7 79.02(7) . 2_656
O8 K4 S3 161.19(6) 2_656 1_565
O6 K4 S3 90.59(6) 2_656 1_565
O9 K4 S3 24.97(5) 1_565 1_565
O11 K4 S3 105.51(6) 2_656 1_565
O8 K4 S3 25.49(5) 1_565 1_565
O10 K4 S3 86.34(7) . 1_565
O7 K4 S3 113.65(5) 2_656 1_565
O8 K4 S3 24.78(5) 2_656 2_656
O6 K4 S3 120.55(6) 2_656 2_656
O9 K4 S3 162.92(5) 1_565 2_656
O11 K4 S3 66.59(6) 2_656 2_656
O8 K4 S3 113.71(5) 1_565 2_656
O10 K4 S3 82.79(7) . 2_656
O7 K4 S3 25.46(5) 2_656 2_656
S3 K4 S3 139.08(3) 1_565 2_656
O8 K4 K1 130.31(6) 2_656 2_656
O6 K4 K1 43.99(6) 2_656 2_656
O9 K4 K1 61.36(6) 1_565 2_656
O11 K4 K1 56.37(6) 2_656 2_656
O8 K4 K1 73.78(5) 1_565 2_656
O10 K4 K1 147.33(7) . 2_656
O7 K4 K1 114.63(6) 2_656 2_656
S3 K4 K1 61.07(3) 1_565 2_656
S3 K4 K1 122.78(3) 2_656 2_656
O8 K4 K3 73.81(5) 2_656 2_646
O6 K4 K3 39.84(5) 2_656 2_646
O9 K4 K3 112.56(5) 1_565 2_646
O11 K4 K3 41.97(5) 2_656 2_646
O8 K4 K3 131.17(5) 1_565 2_646
O10 K4 K3 151.27(7) . 2_646
O7 K4 K3 95.80(5) 2_656 2_646
S3 K4 K3 120.99(3) 1_565 2_646
S3 K4 K3 81.18(2) 2_656 2_646
K1 K4 K3 60.28(2) 2_656 2_646
O8 K4 K1 68.39(5) 2_656 .
O6 K4 K1 175.77(6) 2_656 .
O9 K4 K1 108.78(5) 1_565 .
O11 K4 K1 109.32(6) 2_656 .
O8 K4 K1 72.05(5) 1_565 .
O10 K4 K1 36.10(6) . .
O7 K4 K1 44.33(5) 2_656 .
S3 K4 K1 93.48(3) 1_565 .
S3 K4 K1 56.45(2) 2_656 .
K1 K4 K1 139.67(3) 2_656 .
K3 K4 K1 137.54(3) 2_646 .
C22 C21 C29 119.6(3) . .
C22 C21 C31 125.0(3) . .
C29 C21 C31 115.0(3) . .
C21 C22 C23 120.8(3) . .
C21 C22 S3 126.0(2) . .
C23 C22 S3 113.2(2) . .
C24 C23 C22 119.9(3) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C30 121.6(3) . .
C23 C24 H24A 119.2 . .
C30 C24 H24A 119.2 . .
C26 C25 C30 120.5(4) . .
C26 C25 H25A 119.7 . .
C30 C25 H25A 119.7 . .
C25 C26 C27 120.7(3) . .
C25 C26 H26A 119.7 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 120.5(4) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C27 C28 C29 120.6(3) . .
C27 C28 H28A 119.7 . .
C29 C28 H28A 119.7 . .
C28 C29 C30 118.4(3) . .
C28 C29 C21 122.3(3) . .
C30 C29 C21 119.2(3) . .
C24 C30 C25 121.8(3) . .
C24 C30 C29 118.9(3) . .
C25 C30 C29 119.3(3) . .
C32 C31 C39 119.6(3) . .
C32 C31 C21 124.2(3) . .
C39 C31 C21 115.5(3) . .
C31 C32 C33 120.6(3) . .
C31 C32 S4 123.2(2) . .
C33 C32 S4 116.1(2) . .
C34 C33 C32 120.5(3) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C40 120.9(3) . .
C33 C34 H34A 119.5 . .
C40 C34 H34A 119.5 . .
C36 C35 C40 121.4(4) . .
C36 C35 H35A 119.3 . .
C40 C35 H35A 119.3 . .
C35 C36 C37 120.4(4) . .
C35 C36 H36A 119.8 . .
C37 C36 H36A 119.8 . .
C38 C37 C36 120.2(4) . .
C38 C37 H37A 119.9 . .
C36 C37 H37A 119.9 . .
C37 C38 C39 121.4(4) . .
C37 C38 H38A 119.3 . .
C39 C38 H38A 119.3 . .
C38 C39 C40 118.7(3) . .
C38 C39 C31 122.2(3) . .
C40 C39 C31 119.0(3) . .
C34 C40 C39 119.3(3) . .
C34 C40 C35 122.7(3) . .
C39 C40 C35 117.9(3) . .
O9 S3 O7 114.05(15) . .
O9 S3 O8 110.94(15) . .
O7 S3 O8 111.49(15) . .
O9 S3 C22 105.05(15) . .
O7 S3 C22 110.15(15) . .
O8 S3 C22 104.53(14) . .
O9 S3 K4 54.96(11) . 1_545
O7 S3 K4 119.50(10) . 1_545
O8 S3 K4 58.17(10) . 1_545
C22 S3 K4 130.34(11) . 1_545
O9 S3 K4 142.88(11) . 2_646
O7 S3 K4 62.21(11) . 2_646
O8 S3 K4 50.65(10) . 2_646
C22 S3 K4 110.70(11) . 2_646
K4 S3 K4 93.06(3) 1_545 2_646
S3 O7 K4 92.32(12) . 2_646
S3 O7 K1 107.71(12) . 2_646
K4 O7 K1 95.55(7) 2_646 2_646
S3 O8 K4 104.57(12) . 2_646
S3 O8 K4 96.33(11) . 1_545
K4 O8 K4 122.67(8) 2_646 1_545
S3 O9 K4 100.07(13) . 1_545
O11 S4 O10 112.18(17) . .
O11 S4 O12 112.25(16) . .
O10 S4 O12 112.01(17) . .
O11 S4 C32 109.95(15) . .
O10 S4 C32 105.88(15) . .
O12 S4 C32 104.05(14) . .
O11 S4 K1 78.63(11) . .
O10 S4 K1 49.71(11) . .
O12 S4 K1 94.05(11) . .
C32 S4 K1 154.44(10) . .
S4 O10 K1 107.38(14) . .
S4 O10 K4 139.34(15) . .
K1 O10 K4 106.78(9) . .
S4 O11 K3 129.07(13) . 1_545
S4 O11 K4 126.17(14) . 2_646
K3 O11 K4 96.06(8) 1_545 2_646
K3 O13 K1 155.40(11) . .
K3 O15 K2 99.46(8) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(4) .
C1 C9 1.427(4) .
C1 C11 1.501(4) .
C2 C3 1.417(4) .
C2 S1 1.787(3) .
C3 C4 1.363(5) .
C3 H3A 0.9400 .
C4 C10 1.418(4) .
C4 K2 3.380(3) 2_645
C4 H4A 0.9400 .
C5 C6 1.372(5) .
C5 C10 1.422(4) .
C5 H5A 0.9400 .
C6 C7 1.386(5) .
C6 H6A 0.9400 .
C7 C8 1.366(5) .
C7 H7A 0.9400 .
C8 C9 1.417(4) .
C8 H8A 0.9400 .
C9 C10 1.422(4) .
C10 K2 3.523(3) 2_645
C11 C12 1.373(4) .
C11 C19 1.425(4) .
C12 C13 1.421(4) .
C12 S2 1.791(3) .
C12 K1 3.398(3) .
C13 C14 1.352(5) .
C13 K1 3.344(4) .
C13 H13A 0.9400 .
C14 C20 1.429(5) .
C14 H14A 0.9400 .
C15 C16 1.361(5) .
C15 C20 1.408(5) .
C15 H15A 0.9400 .
C16 C17 1.409(5) .
C16 H16A 0.9400 .
C17 C18 1.367(5) .
C17 K2 3.158(4) 2_655
C17 H17A 0.9400 .
C18 C19 1.417(4) .
C18 K2 3.381(3) 2_655
C18 H18A 0.9400 .
C19 C20 1.423(4) .
S1 O3 1.436(3) .
S1 O2 1.441(2) .
S1 O1 1.449(3) .
S1 K2 3.4799(13) .
S1 K1 3.5835(14) .
S1 K2 3.7835(14) 2_655
O1 K2 2.752(3) 2_655
O1 K1 2.943(3) .
O2 K3 2.725(3) 2_645
O2 K2 2.729(3) .
O3 K3 2.675(3) 1_545
O3 K1 3.126(3) .
O3 K2 3.163(3) .
S2 O5 1.449(2) .
S2 O4 1.451(3) .
S2 O6 1.461(2) .
S2 K3 3.4594(13) 1_545
O5 K2 2.734(2) 2_645
O5 K3 3.025(3) 1_545
O6 K3 2.782(3) 1_545
O6 K4 2.803(2) 2_646
O6 K1 2.956(3) .
K1 O10 2.847(3) .
K1 O13 2.962(3) .
K1 O14 3.010(4) .
K1 O7 3.248(3) 2_656
K1 S4 3.5616(14) .
K1 K4 4.2405(14) 2_646
K2 O5 2.734(2) 2_655
K2 O1 2.752(3) 2_645
K2 O15 2.860(3) 1_545
K2 C17 3.158(4) 2_645
K2 C4 3.380(3) 2_655
K2 C18 3.380(3) 2_645
K2 C10 3.523(3) 2_655
K2 S1 3.7835(14) 2_645
K2 K3 4.1912(12) 2_645
K3 O3 2.675(3) 1_565
K3 O2 2.725(3) 2_655
K3 O6 2.782(3) 1_565
K3 O13 2.812(3) .
K3 O15 2.857(3) .
K3 O11 2.876(3) 1_565
K3 O5 3.025(3) 1_565
K3 S2 3.4593(13) 1_565
K3 K2 4.1912(12) 2_655
K3 K4 4.2768(13) 2_656
K3 K1 4.2772(14) 1_565
K3 K2 4.3622(13) 1_565
K4 O8 2.703(3) 2_656
K4 O6 2.803(2) 2_656
K4 O9 2.812(3) 1_565
K4 O11 2.876(3) 2_656
K4 O8 2.891(3) 1_565
K4 O10 2.916(3) .
K4 O7 2.995(3) 2_656
K4 S3 3.3820(13) 1_565
K4 S3 3.3823(13) 2_656
K4 K1 4.2405(14) 2_656
K4 K3 4.2768(13) 2_646
C21 C22 1.366(4) .
C21 C29 1.445(4) .
C21 C31 1.505(4) .
C22 C23 1.426(4) .
C22 S3 1.778(3) .
C23 C24 1.363(5) .
C23 H23A 0.9400 .
C24 C30 1.408(5) .
C24 H24A 0.9400 .
C25 C26 1.355(6) .
C25 C30 1.419(5) .
C25 H25A 0.9400 .
C26 C27 1.402(6) .
C26 H26A 0.9400 .
C27 C28 1.367(5) .
C27 H27A 0.9400 .
C28 C29 1.418(5) .
C28 H28A 0.9400 .
C29 C30 1.419(4) .
C31 C32 1.369(4) .
C31 C39 1.444(4) .
C32 C33 1.417(4) .
C32 S4 1.784(3) .
C33 C34 1.369(5) .
C33 H33A 0.9400 .
C34 C40 1.405(5) .
C34 H34A 0.9400 .
C35 C36 1.347(6) .
C35 C40 1.426(5) .
C35 H35A 0.9400 .
C36 C37 1.392(6) .
C36 H36A 0.9400 .
C37 C38 1.361(5) .
C37 H37A 0.9400 .
C38 C39 1.406(5) .
C38 H38A 0.9400 .
C39 C40 1.417(5) .
S3 O9 1.450(3) .
S3 O7 1.455(2) .
S3 O8 1.464(2) .
S3 K4 3.3820(13) 1_545
S3 K4 3.3823(13) 2_646
O7 K4 2.995(3) 2_646
O7 K1 3.248(3) 2_646
O8 K4 2.703(3) 2_646
O8 K4 2.891(3) 1_545
O9 K4 2.812(3) 1_545
S4 O11 1.445(3) .
S4 O10 1.453(3) .
S4 O12 1.456(2) .
O11 K3 2.876(3) 1_545
O11 K4 2.876(3) 2_646
O15 K2 2.860(3) 1_565
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
C9 C1 C2 C3 -6.8(4) . .
C11 C1 C2 C3 176.6(3) . .
C9 C1 C2 S1 172.9(2) . .
C11 C1 C2 S1 -3.8(4) . .
C1 C2 C3 C4 1.9(5) . .
S1 C2 C3 C4 -177.8(2) . .
C2 C3 C4 C10 4.0(5) . .
C2 C3 C4 K2 -82.5(3) . 2_645
C10 C5 C6 C7 -2.1(5) . .
C5 C6 C7 C8 0.8(5) . .
C6 C7 C8 C9 1.3(5) . .
C7 C8 C9 C10 -2.1(5) . .
C7 C8 C9 C1 175.8(3) . .
C2 C1 C9 C8 -172.1(3) . .
C11 C1 C9 C8 4.8(4) . .
C2 C1 C9 C10 5.8(4) . .
C11 C1 C9 C10 -177.3(3) . .
C3 C4 C10 C5 172.2(3) . .
K2 C4 C10 C5 -94.1(3) 2_645 .
C3 C4 C10 C9 -4.8(5) . .
K2 C4 C10 C9 88.9(3) 2_645 .
C3 C4 C10 K2 -93.7(3) . 2_645
C6 C5 C10 C4 -175.8(3) . .
C6 C5 C10 C9 1.2(5) . .
C6 C5 C10 K2 107.2(3) . 2_645
C8 C9 C10 C4 177.9(3) . .
C1 C9 C10 C4 0.0(4) . .
C8 C9 C10 C5 0.8(4) . .
C1 C9 C10 C5 -177.1(3) . .
C8 C9 C10 K2 -107.9(3) . 2_645
C1 C9 C10 K2 74.1(3) . 2_645
C2 C1 C11 C12 -93.5(4) . .
C9 C1 C11 C12 89.7(4) . .
C2 C1 C11 C19 90.1(4) . .
C9 C1 C11 C19 -86.7(4) . .
C19 C11 C12 C13 -0.8(5) . .
C1 C11 C12 C13 -177.2(3) . .
C19 C11 C12 S2 -175.0(2) . .
C1 C11 C12 S2 8.6(5) . .
C19 C11 C12 K1 -78.7(3) . .
C1 C11 C12 K1 104.9(3) . .
C11 C12 C13 C14 -1.9(6) . .
S2 C12 C13 C14 173.0(3) . .
K1 C12 C13 C14 88.5(4) . .
C11 C12 C13 K1 -90.4(3) . .
S2 C12 C13 K1 84.47(19) . .
C12 C13 C14 C20 1.1(6) . .
K1 C13 C14 C20 81.6(4) . .
C20 C15 C16 C17 1.3(6) . .
C15 C16 C17 C18 -1.9(6) . .
C15 C16 C17 K2 -93.4(4) . 2_655
C16 C17 C18 C19 -0.5(5) . .
K2 C17 C18 C19 97.2(3) 2_655 .
C16 C17 C18 K2 -97.7(4) . 2_655
C17 C18 C19 C20 3.2(5) . .
K2 C18 C19 C20 78.2(3) 2_655 .
C17 C18 C19 C11 -173.3(3) . .
K2 C18 C19 C11 -98.3(3) 2_655 .
C12 C11 C19 C18 -179.2(3) . .
C1 C11 C19 C18 -2.7(5) . .
C12 C11 C19 C20 4.4(5) . .
C1 C11 C19 C20 -179.1(3) . .
C16 C15 C20 C19 1.5(6) . .
C16 C15 C20 C14 179.4(4) . .
C18 C19 C20 C15 -3.7(5) . .
C11 C19 C20 C15 172.9(3) . .
C18 C19 C20 C14 178.3(3) . .
C11 C19 C20 C14 -5.1(5) . .
C13 C14 C20 C15 -175.5(4) . .
C13 C14 C20 C19 2.4(6) . .
C1 C2 S1 O3 93.3(3) . .
C3 C2 S1 O3 -87.1(3) . .
C1 C2 S1 O2 -147.9(3) . .
C3 C2 S1 O2 31.8(3) . .
C1 C2 S1 O1 -28.1(3) . .
C3 C2 S1 O1 151.6(2) . .
C1 C2 S1 K2 162.4(2) . .
C3 C2 S1 K2 -17.9(2) . .
C1 C2 S1 K1 28.8(3) . .
C3 C2 S1 K1 -151.54(19) . .
C1 C2 S1 K2 -66.4(3) . 2_655
C3 C2 S1 K2 113.2(2) . 2_655
O3 S1 O1 K2 144.56(17) . 2_655
O2 S1 O1 K2 17.1(2) . 2_655
C2 S1 O1 K2 -97.24(17) . 2_655
K2 S1 O1 K2 66.8(2) . 2_655
K1 S1 O1 K2 154.8(2) . 2_655
O3 S1 O1 K1 -10.21(18) . .
O2 S1 O1 K1 -137.63(13) . .
C2 S1 O1 K1 107.98(12) . .
K2 S1 O1 K1 -87.94(18) . .
K2 S1 O1 K1 -154.8(2) 2_655 .
O3 S1 O2 K3 159.6(3) . 2_645
O1 S1 O2 K3 -73.0(3) . 2_645
C2 S1 O2 K3 44.2(3) . 2_645
K2 S1 O2 K3 147.3(4) . 2_645
K1 S1 O2 K3 -131.0(2) . 2_645
K2 S1 O2 K3 -62.7(3) 2_655 2_645
O3 S1 O2 K2 12.29(19) . .
O1 S1 O2 K2 139.70(14) . .
C2 S1 O2 K2 -103.10(14) . .
K1 S1 O2 K2 81.7(2) . .
K2 S1 O2 K2 149.99(11) 2_655 .
O2 S1 O3 K3 -112.8(3) . 1_545
O1 S1 O3 K3 119.6(3) . 1_545
C2 S1 O3 K3 0.6(4) . 1_545
K2 S1 O3 K3 -102.8(3) . 1_545
K1 S1 O3 K3 110.3(4) . 1_545
K2 S1 O3 K3 150.9(2) 2_655 1_545
O2 S1 O3 K1 136.91(13) . .
O1 S1 O3 K1 9.37(16) . .
C2 S1 O3 K1 -109.66(12) . .
K2 S1 O3 K1 146.90(11) . .
K2 S1 O3 K1 40.60(19) 2_655 .
O2 S1 O3 K2 -9.99(16) . .
O1 S1 O3 K2 -137.53(13) . .
C2 S1 O3 K2 103.43(12) . .
K1 S1 O3 K2 -146.90(11) . .
K2 S1 O3 K2 -106.31(14) 2_655 .
C11 C12 S2 O5 -8.4(3) . .
C13 C12 S2 O5 177.0(3) . .
K1 C12 S2 O5 -108.25(13) . .
C11 C12 S2 O4 -131.0(3) . .
C13 C12 S2 O4 54.4(3) . .
K1 C12 S2 O4 129.09(13) . .
C11 C12 S2 O6 110.7(3) . .
C13 C12 S2 O6 -63.9(3) . .
K1 C12 S2 O6 10.86(12) . .
C11 C12 S2 K3 58.6(3) . 1_545
C13 C12 S2 K3 -116.0(2) . 1_545
K1 C12 S2 K3 -41.29(11) . 1_545
O4 S2 O5 K2 -15.3(5) . 2_645
O6 S2 O5 K2 113.9(4) . 2_645
C12 S2 O5 K2 -132.2(4) . 2_645
K3 S2 O5 K2 112.3(4) 1_545 2_645
O4 S2 O5 K3 -127.52(13) . 1_545
O6 S2 O5 K3 1.67(15) . 1_545
C12 S2 O5 K3 115.50(13) . 1_545
O5 S2 O6 K3 -1.87(17) . 1_545
O4 S2 O6 K3 127.91(14) . 1_545
C12 S2 O6 K3 -119.71(13) . 1_545
O5 S2 O6 K4 -123.95(19) . 2_646
O4 S2 O6 K4 5.8(3) . 2_646
C12 S2 O6 K4 118.2(2) . 2_646
K3 S2 O6 K4 -122.1(2) 1_545 2_646
O5 S2 O6 K1 103.69(15) . .
O4 S2 O6 K1 -126.52(15) . .
C12 S2 O6 K1 -14.14(16) . .
K3 S2 O6 K1 105.56(15) 1_545 .
S1 O1 K1 O10 63.36(18) . .
K2 O1 K1 O10 -91.68(14) 2_655 .
S1 O1 K1 O6 -45.89(13) . .
K2 O1 K1 O6 159.08(11) 2_655 .
S1 O1 K1 O13 124.23(14) . .
K2 O1 K1 O13 -30.80(11) 2_655 .
S1 O1 K1 O14 177.21(14) . .
K2 O1 K1 O14 22.17(13) 2_655 .
S1 O1 K1 O3 5.99(10) . .
K2 O1 K1 O3 -149.05(16) 2_655 .
S1 O1 K1 O7 -160.27(11) . 2_656
K2 O1 K1 O7 44.69(18) 2_655 2_656
S1 O1 K1 C13 -102.02(14) . .
K2 O1 K1 C13 102.94(12) 2_655 .
S1 O1 K1 C12 -83.41(13) . .
K2 O1 K1 C12 121.55(12) 2_655 .
S1 O1 K1 S4 40.25(15) . .
K2 O1 K1 S4 -114.79(10) 2_655 .
K2 O1 K1 S1 -155.0(2) 2_655 .
S1 O1 K1 K4 -36.08(17) . 2_646
K2 O1 K1 K4 168.89(6) 2_655 2_646
S2 O6 K1 O10 -177.76(13) . .
K3 O6 K1 O10 -67.25(8) 1_545 .
K4 O6 K1 O10 33.35(8) 2_646 .
S2 O6 K1 O1 -41.11(14) . .
K3 O6 K1 O1 69.40(8) 1_545 .
K4 O6 K1 O1 170.01(7) 2_646 .
S2 O6 K1 O13 -115.5(4) . .
K3 O6 K1 O13 -5.0(5) 1_545 .
K4 O6 K1 O13 95.6(4) 2_646 .
S2 O6 K1 O14 62.52(19) . .
K3 O6 K1 O14 173.03(11) 1_545 .
K4 O6 K1 O14 -86.37(13) 2_646 .
S2 O6 K1 O3 -78.55(14) . .
K3 O6 K1 O3 31.96(6) 1_545 .
K4 O6 K1 O3 132.57(9) 2_646 .
S2 O6 K1 O7 105.43(14) . 2_656
K3 O6 K1 O7 -144.06(7) 1_545 2_656
K4 O6 K1 O7 -43.45(8) 2_646 2_656
S2 O6 K1 C13 37.86(13) . .
K3 O6 K1 C13 148.37(10) 1_545 .
K4 O6 K1 C13 -111.03(10) 2_646 .
S2 O6 K1 C12 9.90(11) . .
K3 O6 K1 C12 120.41(10) 1_545 .
K4 O6 K1 C12 -138.99(11) 2_646 .
S2 O6 K1 S4 -160.73(13) . .
K3 O6 K1 S4 -50.22(6) 1_545 .
K4 O6 K1 S4 50.38(6) 2_646 .
S2 O6 K1 S1 -57.65(13) . .
K3 O6 K1 S1 52.86(5) 1_545 .
K4 O6 K1 S1 153.47(6) 2_646 .
S2 O6 K1 K4 148.89(18) . 2_646
K3 O6 K1 K4 -100.61(9) 1_545 2_646
S1 O3 K1 O10 -147.71(13) . .
K3 O3 K1 O10 61.32(10) 1_545 .
K2 O3 K1 O10 -47.50(18) . .
S1 O3 K1 O1 -5.89(10) . .
K3 O3 K1 O1 -156.87(13) 1_545 .
K2 O3 K1 O1 94.31(18) . .
S1 O3 K1 O6 117.67(14) . .
K3 O3 K1 O6 -33.30(7) 1_545 .
K2 O3 K1 O6 -142.12(17) . .
S1 O3 K1 O13 -68.53(14) . .
K3 O3 K1 O13 140.50(8) 1_545 .
K2 O3 K1 O13 31.68(17) . .
S1 O3 K1 O14 -19.5(2) . .
K3 O3 K1 O14 -170.45(14) 1_545 .
K2 O3 K1 O14 80.7(2) . .
S1 O3 K1 O7 135.3(3) . 2_656
K3 O3 K1 O7 -15.7(4) 1_545 2_656
K2 O3 K1 O7 -124.5(3) . 2_656
S1 O3 K1 C13 67.79(14) . .
K3 O3 K1 C13 -83.18(9) 1_545 .
K2 O3 K1 C13 168.00(16) . .
S1 O3 K1 C12 68.64(13) . .
K3 O3 K1 C12 -82.33(8) 1_545 .
K2 O3 K1 C12 168.84(17) . .
S1 O3 K1 S4 -156.30(13) . .
K3 O3 K1 S4 52.73(6) 1_545 .
K2 O3 K1 S4 -56.09(15) . .
K3 O3 K1 S1 -150.97(18) 1_545 .
K2 O3 K1 S1 100.2(2) . .
S1 O3 K1 K4 147.06(12) . 2_646
K3 O3 K1 K4 -3.91(7) 1_545 2_646
K2 O3 K1 K4 -112.73(15) . 2_646
C14 C13 K1 O10 122.3(2) . .
C12 C13 K1 O10 -117.74(19) . .
C14 C13 K1 O1 -73.8(2) . .
C12 C13 K1 O1 46.17(19) . .
C14 C13 K1 O6 -176.1(2) . .
C12 C13 K1 O6 -56.16(18) . .
C14 C13 K1 O13 -2.1(3) . .
C12 C13 K1 O13 117.82(19) . .
C14 C13 K1 O14 21.1(2) . .
C12 C13 K1 O14 141.1(2) . .
C14 C13 K1 O3 -118.0(2) . .
C12 C13 K1 O3 2.0(2) . .
C14 C13 K1 O7 74.5(2) . 2_656
C12 C13 K1 O7 -165.5(2) . 2_656
C14 C13 K1 C12 -119.9(3) . .
C14 C13 K1 S4 156.51(18) . .
C12 C13 K1 S4 -83.5(2) . .
C14 C13 K1 S1 -96.3(2) . .
C12 C13 K1 S1 23.62(19) . .
C14 C13 K1 K4 145.0(2) . 2_646
C12 C13 K1 K4 -95.07(19) . 2_646
C11 C12 K1 O10 -146.54(19) . .
C13 C12 K1 O10 93.3(2) . .
S2 C12 K1 O10 -20.27(19) . .
C11 C12 K1 O1 -9.28(18) . .
C13 C12 K1 O1 -129.5(2) . .
S2 C12 K1 O1 116.99(12) . .
C11 C12 K1 O6 -133.4(2) . .
C13 C12 K1 O6 106.4(2) . .
S2 C12 K1 O6 -7.14(8) . .
C11 C12 K1 O13 34.2(2) . .
C13 C12 K1 O13 -86.0(2) . .
S2 C12 K1 O13 160.43(11) . .
C11 C12 K1 O14 81.1(2) . .
C13 C12 K1 O14 -39.1(2) . .
S2 C12 K1 O14 -152.65(11) . .
C11 C12 K1 O3 -57.78(19) . .
C13 C12 K1 O3 -178.0(2) . .
S2 C12 K1 O3 68.50(11) . .
C11 C12 K1 O7 134.43(19) . 2_656
C13 C12 K1 O7 14.2(2) . 2_656
S2 C12 K1 O7 -99.30(11) . 2_656
C11 C12 K1 C13 120.2(3) . .
S2 C12 K1 C13 -113.5(2) . .
C11 C12 K1 S4 -121.41(18) . .
C13 C12 K1 S4 118.40(19) . .
S2 C12 K1 S4 4.86(14) . .
C11 C12 K1 S1 -34.16(17) . .
C13 C12 K1 S1 -154.4(2) . .
S2 C12 K1 S1 92.11(10) . .
C11 C12 K1 K4 -159.34(19) . 2_646
C13 C12 K1 K4 80.47(19) . 2_646
S2 C12 K1 K4 -33.07(9) . 2_646
O3 S1 K1 O10 37.57(15) . .
O2 S1 K1 O10 -51.5(2) . .
O1 S1 K1 O10 -131.51(16) . .
C2 S1 K1 O10 133.62(14) . .
K2 S1 K1 O10 3.75(9) . .
K2 S1 K1 O10 -116.89(8) 2_655 .
O3 S1 K1 O1 169.08(19) . .
O2 S1 K1 O1 80.0(3) . .
C2 S1 K1 O1 -94.87(17) . .
K2 S1 K1 O1 135.26(14) . .
K2 S1 K1 O1 14.62(13) 2_655 .
O3 S1 K1 O6 -56.97(14) . .
O2 S1 K1 O6 -146.0(2) . .
O1 S1 K1 O6 133.95(14) . .
C2 S1 K1 O6 39.09(12) . .
K2 S1 K1 O6 -90.78(6) . .
K2 S1 K1 O6 148.58(5) 2_655 .
O3 S1 K1 O13 114.48(14) . .
O2 S1 K1 O13 25.4(2) . .
O1 S1 K1 O13 -54.60(14) . .
C2 S1 K1 O13 -149.47(12) . .
K2 S1 K1 O13 80.66(7) . .
K2 S1 K1 O13 -39.98(6) 2_655 .
O3 S1 K1 O14 165.95(16) . .
O2 S1 K1 O14 76.9(2) . .
O1 S1 K1 O14 -3.13(16) . .
C2 S1 K1 O14 -97.99(14) . .
K2 S1 K1 O14 132.14(9) . .
K2 S1 K1 O14 11.50(10) 2_655 .
O2 S1 K1 O3 -89.1(2) . .
O1 S1 K1 O3 -169.08(19) . .
C2 S1 K1 O3 96.05(17) . .
K2 S1 K1 O3 -33.82(13) . .
K2 S1 K1 O3 -154.46(13) 2_655 .
O3 S1 K1 O7 -146.3(2) . 2_656
O2 S1 K1 O7 124.6(3) . 2_656
O1 S1 K1 O7 44.6(2) . 2_656
C2 S1 K1 O7 -50.3(2) . 2_656
K2 S1 K1 O7 179.86(19) . 2_656
K2 S1 K1 O7 59.2(2) 2_655 2_656
O3 S1 K1 C13 -113.98(15) . .
O2 S1 K1 C13 157.0(2) . .
O1 S1 K1 C13 76.94(15) . .
C2 S1 K1 C13 -17.92(13) . .
K2 S1 K1 C13 -147.79(7) . .
K2 S1 K1 C13 91.57(7) 2_655 .
O3 S1 K1 C12 -103.71(14) . .
O2 S1 K1 C12 167.2(2) . .
O1 S1 K1 C12 87.21(14) . .
C2 S1 K1 C12 -7.66(12) . .
K2 S1 K1 C12 -137.53(6) . .
K2 S1 K1 C12 101.83(6) 2_655 .
O3 S1 K1 S4 23.87(13) . .
O2 S1 K1 S4 -65.2(2) . .
O1 S1 K1 S4 -145.21(13) . .
C2 S1 K1 S4 119.92(11) . .
K2 S1 K1 S4 -9.95(4) . .
K2 S1 K1 S4 -130.59(3) 2_655 .
O3 S1 K1 K4 -37.50(13) . 2_646
O2 S1 K1 K4 -126.6(2) . 2_646
O1 S1 K1 K4 153.42(13) . 2_646
C2 S1 K1 K4 58.55(12) . 2_646
K2 S1 K1 K4 -71.32(4) . 2_646
K2 S1 K1 K4 168.04(3) 2_655 2_646
S1 O2 K2 O5 -168.29(15) . 2_655
K3 O2 K2 O5 29.90(8) 2_645 2_655
S1 O2 K2 O1 80.51(15) . 2_645
K3 O2 K2 O1 -81.31(10) 2_645 2_645
S1 O2 K2 O15 -20.87(17) . 1_545
K3 O2 K2 O15 177.32(8) 2_645 1_545
S1 O2 K2 C17 -123.9(5) . 2_645
K3 O2 K2 C17 74.3(5) 2_645 2_645
S1 O2 K2 O3 -7.02(11) . .
K3 O2 K2 O3 -168.84(14) 2_645 .
S1 O2 K2 C4 -84.91(14) . 2_655
K3 O2 K2 C4 113.27(10) 2_645 2_655
S1 O2 K2 C18 62.0(4) . 2_645
K3 O2 K2 C18 -99.8(3) 2_645 2_645
K3 O2 K2 S1 -161.8(2) 2_645 .
S1 O2 K2 C10 -95.72(14) . 2_655
K3 O2 K2 C10 102.47(9) 2_645 2_655
S1 O2 K2 S1 62.90(14) . 2_645
K3 O2 K2 S1 -98.92(7) 2_645 2_645
S1 O2 K2 K3 161.8(2) . 2_645
S1 O3 K2 O2 6.65(10) . .
K3 O3 K2 O2 156.27(13) 1_545 .
K1 O3 K2 O2 -95.38(19) . .
S1 O3 K2 O5 28.78(15) . 2_655
K3 O3 K2 O5 178.40(7) 1_545 2_655
K1 O3 K2 O5 -73.26(17) . 2_655
S1 O3 K2 O1 -97.29(13) . 2_645
K3 O3 K2 O1 52.33(9) 1_545 2_645
K1 O3 K2 O1 160.67(15) . 2_645
S1 O3 K2 O15 172.56(15) . 1_545
K3 O3 K2 O15 -37.82(8) 1_545 1_545
K1 O3 K2 O15 70.52(16) . 1_545
S1 O3 K2 C17 171.94(12) . 2_645
K3 O3 K2 C17 -38.44(15) 1_545 2_645
K1 O3 K2 C17 69.9(2) . 2_645
S1 O3 K2 C4 93.01(13) . 2_655
K3 O3 K2 C4 -117.37(9) 1_545 2_655
K1 O3 K2 C4 -9.03(15) . 2_655
S1 O3 K2 C18 -158.41(11) . 2_645
K3 O3 K2 C18 -8.79(12) 1_545 2_645
K1 O3 K2 C18 99.55(18) . 2_645
K3 O3 K2 S1 149.62(17) 1_545 .
K1 O3 K2 S1 -102.0(2) . .
S1 O3 K2 C10 101.49(13) . 2_655
K3 O3 K2 C10 -108.89(8) 1_545 2_655
K1 O3 K2 C10 -0.55(17) . 2_655
S1 O3 K2 S1 -104.88(11) . 2_645
K3 O3 K2 S1 44.74(6) 1_545 2_645
K1 O3 K2 S1 153.08(16) . 2_645
S1 O3 K2 K3 -0.47(11) . 2_645
K3 O3 K2 K3 149.15(6) 1_545 2_645
K1 O3 K2 K3 -102.51(16) . 2_645
O3 S1 K2 O2 -167.47(19) . .
O1 S1 K2 O2 -72.2(2) . .
C2 S1 K2 O2 91.84(18) . .
K1 S1 K2 O2 -135.40(15) . .
K2 S1 K2 O2 -33.87(14) 2_655 .
O3 S1 K2 O5 -155.75(13) . 2_655
O2 S1 K2 O5 11.72(15) . 2_655
O1 S1 K2 O5 -60.5(2) . 2_655
C2 S1 K2 O5 103.56(11) . 2_655
K1 S1 K2 O5 -123.69(6) . 2_655
K2 S1 K2 O5 -22.16(6) 2_655 2_655
O3 S1 K2 O1 87.30(14) . 2_645
O2 S1 K2 O1 -105.23(16) . 2_645
O1 S1 K2 O1 -177.44(16) . 2_645
C2 S1 K2 O1 -13.39(12) . 2_645
K1 S1 K2 O1 119.36(6) . 2_645
K2 S1 K2 O1 -139.11(6) 2_655 2_645
O3 S1 K2 O15 -6.79(14) . 1_545
O2 S1 K2 O15 160.68(16) . 1_545
O1 S1 K2 O15 88.5(2) . 1_545
C2 S1 K2 O15 -107.48(12) . 1_545
K1 S1 K2 O15 25.27(7) . 1_545
K2 S1 K2 O15 126.81(6) 2_655 1_545
O3 S1 K2 C17 -17.0(3) . 2_645
O2 S1 K2 C17 150.5(3) . 2_645
O1 S1 K2 C17 78.3(3) . 2_645
C2 S1 K2 C17 -117.7(2) . 2_645
K1 S1 K2 C17 15.1(2) . 2_645
K2 S1 K2 C17 116.6(2) 2_655 2_645
O2 S1 K2 O3 167.47(19) . .
O1 S1 K2 O3 95.3(2) . .
C2 S1 K2 O3 -100.69(16) . .
K1 S1 K2 O3 32.06(12) . .
K2 S1 K2 O3 133.60(13) 2_655 .
O3 S1 K2 C4 -79.07(14) . 2_655
O2 S1 K2 C4 88.40(15) . 2_655
O1 S1 K2 C4 16.2(2) . 2_655
C2 S1 K2 C4 -179.76(11) . 2_655
K1 S1 K2 C4 -47.01(6) . 2_655
K2 S1 K2 C4 54.52(6) 2_655 2_655
O3 S1 K2 C18 34.67(17) . 2_645
O2 S1 K2 C18 -157.86(18) . 2_645
O1 S1 K2 C18 129.9(2) . 2_645
C2 S1 K2 C18 -66.02(15) . 2_645
K1 S1 K2 C18 66.73(12) . 2_645
K2 S1 K2 C18 168.27(12) 2_655 2_645
O3 S1 K2 C10 -80.62(14) . 2_655
O2 S1 K2 C10 86.85(15) . 2_655
O1 S1 K2 C10 14.6(2) . 2_655
C2 S1 K2 C10 178.69(11) . 2_655
K1 S1 K2 C10 -48.56(6) . 2_655
K2 S1 K2 C10 52.98(6) 2_655 2_655
O3 S1 K2 S1 73.58(12) . 2_645
O2 S1 K2 S1 -118.95(15) . 2_645
O1 S1 K2 S1 168.8(2) . 2_645
C2 S1 K2 S1 -27.11(10) . 2_645
K1 S1 K2 S1 105.65(3) . 2_645
K2 S1 K2 S1 -152.82(4) 2_655 2_645
O3 S1 K2 K3 179.47(13) . 2_645
O2 S1 K2 K3 -13.07(14) . 2_645
O1 S1 K2 K3 -85.27(19) . 2_645
C2 S1 K2 K3 78.77(10) . 2_645
K1 S1 K2 K3 -148.47(4) . 2_645
K2 S1 K2 K3 -46.94(2) 2_655 2_645
O10 K1 K4 O8 -106.21(13) . 2_656
O1 K1 K4 O8 167.81(14) . 2_656
O6 K1 K4 O8 -26.77(8) . 2_656
O13 K1 K4 O8 163.63(8) . 2_656
O14 K1 K4 O8 106.29(9) . 2_656
O3 K1 K4 O8 -105.94(10) . 2_656
O7 K1 K4 O8 53.99(9) 2_656 2_656
C13 K1 K4 O8 34.96(9) . 2_656
C12 K1 K4 O8 19.61(10) . 2_656
S4 K1 K4 O8 -96.23(6) . 2_656
S1 K1 K4 O8 -136.86(9) . 2_656
K4 K1 K4 O8 -29.26(5) 2_646 2_656
O10 K1 K4 O6 -85.0(8) . 2_656
O1 K1 K4 O6 -171.0(8) . 2_656
O6 K1 K4 O6 -5.6(8) . 2_656
O13 K1 K4 O6 -175.2(8) . 2_656
O14 K1 K4 O6 127.5(8) . 2_656
O3 K1 K4 O6 -84.7(8) . 2_656
O7 K1 K4 O6 75.2(8) 2_656 2_656
C13 K1 K4 O6 56.2(8) . 2_656
C12 K1 K4 O6 40.8(8) . 2_656
S4 K1 K4 O6 -75.0(8) . 2_656
S1 K1 K4 O6 -115.7(8) . 2_656
K4 K1 K4 O6 -8.1(8) 2_646 2_656
O10 K1 K4 O9 58.75(13) . 1_565
O1 K1 K4 O9 -27.23(14) . 1_565
O6 K1 K4 O9 138.20(8) . 1_565
O13 K1 K4 O9 -31.40(8) . 1_565
O14 K1 K4 O9 -88.75(10) . 1_565
O3 K1 K4 O9 59.02(11) . 1_565
O7 K1 K4 O9 -141.05(10) 2_656 1_565
C13 K1 K4 O9 -160.08(10) . 1_565
C12 K1 K4 O9 -175.42(10) . 1_565
S4 K1 K4 O9 68.73(7) . 1_565
S1 K1 K4 O9 28.10(10) . 1_565
K4 K1 K4 O9 135.71(7) 2_646 1_565
O10 K1 K4 O11 -173.28(13) . 2_656
O1 K1 K4 O11 100.73(14) . 2_656
O6 K1 K4 O11 -93.84(8) . 2_656
O13 K1 K4 O11 96.56(9) . 2_656
O14 K1 K4 O11 39.21(10) . 2_656
O3 K1 K4 O11 -173.02(10) . 2_656
O7 K1 K4 O11 -13.09(9) 2_656 2_656
C13 K1 K4 O11 -32.12(10) . 2_656
C12 K1 K4 O11 -47.46(11) . 2_656
S4 K1 K4 O11 -163.30(7) . 2_656
S1 K1 K4 O11 156.07(9) . 2_656
K4 K1 K4 O11 -96.33(7) 2_646 2_656
O10 K1 K4 O8 92.95(12) . 1_565
O1 K1 K4 O8 6.97(14) . 1_565
O6 K1 K4 O8 172.39(8) . 1_565
O13 K1 K4 O8 2.79(8) . 1_565
O14 K1 K4 O8 -54.55(9) . 1_565
O3 K1 K4 O8 93.22(10) . 1_565
O7 K1 K4 O8 -106.85(9) 2_656 1_565
C13 K1 K4 O8 -125.88(9) . 1_565
C12 K1 K4 O8 -141.23(10) . 1_565
S4 K1 K4 O8 102.93(6) . 1_565
S1 K1 K4 O8 62.30(9) . 1_565
K4 K1 K4 O8 169.90(6) 2_646 1_565
O1 K1 K4 O10 -85.98(17) . .
O6 K1 K4 O10 79.45(12) . .
O13 K1 K4 O10 -90.16(13) . .
O14 K1 K4 O10 -147.50(14) . .
O3 K1 K4 O10 0.27(13) . .
O7 K1 K4 O10 160.20(13) 2_656 .
C13 K1 K4 O10 141.17(14) . .
C12 K1 K4 O10 125.83(14) . .
S4 K1 K4 O10 9.98(11) . .
S1 K1 K4 O10 -30.65(13) . .
K4 K1 K4 O10 76.96(11) 2_646 .
O10 K1 K4 O7 -160.20(13) . 2_656
O1 K1 K4 O7 113.82(15) . 2_656
O6 K1 K4 O7 -80.75(9) . 2_656
O13 K1 K4 O7 109.65(9) . 2_656
O14 K1 K4 O7 52.30(10) . 2_656
O3 K1 K4 O7 -159.93(11) . 2_656
C13 K1 K4 O7 -19.03(10) . 2_656
C12 K1 K4 O7 -34.37(11) . 2_656
S4 K1 K4 O7 -150.22(7) . 2_656
S1 K1 K4 O7 169.15(11) . 2_656
K4 K1 K4 O7 -83.24(7) 2_646 2_656
O10 K1 K4 S3 78.94(11) . 1_565
O1 K1 K4 S3 -7.04(13) . 1_565
O6 K1 K4 S3 158.39(6) . 1_565
O13 K1 K4 S3 -11.21(6) . 1_565
O14 K1 K4 S3 -68.56(8) . 1_565
O3 K1 K4 S3 79.21(9) . 1_565
O7 K1 K4 S3 -120.86(7) 2_656 1_565
C13 K1 K4 S3 -139.89(8) . 1_565
C12 K1 K4 S3 -155.23(8) . 1_565
S4 K1 K4 S3 88.92(3) . 1_565
S1 K1 K4 S3 48.30(8) . 1_565
K4 K1 K4 S3 155.90(3) 2_646 1_565
O10 K1 K4 S3 -130.83(12) . 2_656
O1 K1 K4 S3 143.19(13) . 2_656
O6 K1 K4 S3 -51.38(6) . 2_656
O13 K1 K4 S3 139.02(6) . 2_656
O14 K1 K4 S3 81.67(8) . 2_656
O3 K1 K4 S3 -130.56(9) . 2_656
O7 K1 K4 S3 29.37(7) 2_656 2_656
C13 K1 K4 S3 10.34(8) . 2_656
C12 K1 K4 S3 -5.00(8) . 2_656
S4 K1 K4 S3 -120.85(3) . 2_656
S1 K1 K4 S3 -161.47(8) . 2_656
K4 K1 K4 S3 -53.87(2) 2_646 2_656
O10 K1 K4 K1 126.31(12) . 2_656
O1 K1 K4 K1 40.33(13) . 2_656
O6 K1 K4 K1 -154.24(6) . 2_656
O13 K1 K4 K1 36.15(7) . 2_656
O14 K1 K4 K1 -21.19(8) . 2_656
O3 K1 K4 K1 126.58(9) . 2_656
O7 K1 K4 K1 -73.49(7) 2_656 2_656
C13 K1 K4 K1 -92.52(8) . 2_656
C12 K1 K4 K1 -107.86(9) . 2_656
S4 K1 K4 K1 136.29(4) . 2_656
S1 K1 K4 K1 95.66(7) . 2_656
K4 K1 K4 K1 -156.73(5) 2_646 2_656
O10 K1 K4 K3 -134.91(12) . 2_646
O1 K1 K4 K3 139.11(12) . 2_646
O6 K1 K4 K3 -55.46(7) . 2_646
O13 K1 K4 K3 134.94(7) . 2_646
O14 K1 K4 K3 77.59(8) . 2_646
O3 K1 K4 K3 -134.64(9) . 2_646
O7 K1 K4 K3 25.29(7) 2_656 2_646
C13 K1 K4 K3 6.26(9) . 2_646
C12 K1 K4 K3 -9.08(10) . 2_646
S4 K1 K4 K3 -124.93(4) . 2_646
S1 K1 K4 K3 -165.55(6) . 2_646
K4 K1 K4 K3 -57.95(4) 2_646 2_646
C29 C21 C22 C23 -1.0(5) . .
C31 C21 C22 C23 -173.6(3) . .
C29 C21 C22 S3 175.8(2) . .
C31 C21 C22 S3 3.2(5) . .
C21 C22 C23 C24 0.5(5) . .
S3 C22 C23 C24 -176.7(3) . .
C22 C23 C24 C30 0.5(5) . .
C30 C25 C26 C27 -0.2(6) . .
C25 C26 C27 C28 -1.8(6) . .
C26 C27 C28 C29 2.3(5) . .
C27 C28 C29 C30 -0.7(5) . .
C27 C28 C29 C21 175.7(3) . .
C22 C21 C29 C28 -175.9(3) . .
C31 C21 C29 C28 -2.6(4) . .
C22 C21 C29 C30 0.5(4) . .
C31 C21 C29 C30 173.8(3) . .
C23 C24 C30 C25 177.2(3) . .
C23 C24 C30 C29 -1.0(5) . .
C26 C25 C30 C24 -176.5(3) . .
C26 C25 C30 C29 1.7(5) . .
C28 C29 C30 C24 177.0(3) . .
C21 C29 C30 C24 0.4(4) . .
C28 C29 C30 C25 -1.3(5) . .
C21 C29 C30 C25 -177.8(3) . .
C22 C21 C31 C32 -94.7(4) . .
C29 C21 C31 C32 92.5(4) . .
C22 C21 C31 C39 94.9(4) . .
C29 C21 C31 C39 -78.0(3) . .
C39 C31 C32 C33 0.4(4) . .
C21 C31 C32 C33 -169.7(3) . .
C39 C31 C32 S4 175.8(2) . .
C21 C31 C32 S4 5.7(4) . .
C31 C32 C33 C34 0.6(5) . .
S4 C32 C33 C34 -175.1(2) . .
C32 C33 C34 C40 -0.2(5) . .
C40 C35 C36 C37 0.4(6) . .
C35 C36 C37 C38 -0.9(6) . .
C36 C37 C38 C39 1.2(6) . .
C37 C38 C39 C40 -1.0(5) . .
C37 C38 C39 C31 175.9(3) . .
C32 C31 C39 C38 -178.6(3) . .
C21 C31 C39 C38 -7.7(4) . .
C32 C31 C39 C40 -1.8(4) . .
C21 C31 C39 C40 169.2(3) . .
C33 C34 C40 C39 -1.1(5) . .
C33 C34 C40 C35 177.4(3) . .
C38 C39 C40 C34 179.1(3) . .
C31 C39 C40 C34 2.1(4) . .
C38 C39 C40 C35 0.5(4) . .
C31 C39 C40 C35 -176.5(3) . .
C36 C35 C40 C34 -178.7(4) . .
C36 C35 C40 C39 -0.2(5) . .
C21 C22 S3 O9 -109.9(3) . .
C23 C22 S3 O9 67.1(3) . .
C21 C22 S3 O7 13.3(3) . .
C23 C22 S3 O7 -169.7(2) . .
C21 C22 S3 O8 133.2(3) . .
C23 C22 S3 O8 -49.8(3) . .
C21 C22 S3 K4 -166.4(2) . 1_545
C23 C22 S3 K4 10.6(3) . 1_545
C21 C22 S3 K4 80.3(3) . 2_646
C23 C22 S3 K4 -102.8(2) . 2_646
O9 S3 O7 K4 -138.75(13) . 2_646
O8 S3 O7 K4 -12.14(14) . 2_646
C22 S3 O7 K4 103.43(13) . 2_646
K4 S3 O7 K4 -76.77(10) 1_545 2_646
O9 S3 O7 K1 -42.17(18) . 2_646
O8 S3 O7 K1 84.44(15) . 2_646
C22 S3 O7 K1 -159.99(12) . 2_646
K4 S3 O7 K1 19.80(15) 1_545 2_646
K4 S3 O7 K1 96.58(10) 2_646 2_646
O9 S3 O8 K4 142.21(12) . 2_646
O7 S3 O8 K4 13.92(16) . 2_646
C22 S3 O8 K4 -105.06(13) . 2_646
K4 S3 O8 K4 126.16(12) 1_545 2_646
O9 S3 O8 K4 16.05(15) . 1_545
O7 S3 O8 K4 -112.24(13) . 1_545
C22 S3 O8 K4 128.78(12) . 1_545
K4 S3 O8 K4 -126.16(12) 2_646 1_545
O7 S3 O9 K4 110.22(14) . 1_545
O8 S3 O9 K4 -16.67(15) . 1_545
C22 S3 O9 K4 -129.06(12) . 1_545
K4 S3 O9 K4 35.1(2) 2_646 1_545
C31 C32 S4 O11 35.7(3) . .
C33 C32 S4 O11 -148.7(2) . .
C31 C32 S4 O10 157.1(3) . .
C33 C32 S4 O10 -27.4(3) . .
C31 C32 S4 O12 -84.7(3) . .
C33 C32 S4 O12 90.9(3) . .
C31 C32 S4 K1 141.5(2) . .
C33 C32 S4 K1 -42.9(4) . .
O10 K1 S4 O11 132.5(2) . .
O1 K1 S4 O11 -94.02(12) . .
O6 K1 S4 O11 0.59(11) . .
O13 K1 S4 O11 -172.26(12) . .
O14 K1 S4 O11 143.87(13) . .
O3 K1 S4 O11 -69.62(12) . .
O7 K1 S4 O11 98.15(11) 2_656 .
C13 K1 S4 O11 23.58(14) . .
C12 K1 S4 O11 -8.21(13) . .
S1 K1 S4 O11 -79.03(11) . .
K4 K1 S4 O11 36.72(10) 2_646 .
O1 K1 S4 O10 133.50(19) . .
O6 K1 S4 O10 -131.88(18) . .
O13 K1 S4 O10 55.27(18) . .
O14 K1 S4 O10 11.40(19) . .
O3 K1 S4 O10 157.91(18) . .
O7 K1 S4 O10 -34.32(18) 2_656 .
C13 K1 S4 O10 -108.89(19) . .
C12 K1 S4 O10 -140.68(19) . .
S1 K1 S4 O10 148.50(17) . .
K4 K1 S4 O10 -95.75(17) 2_646 .
O10 K1 S4 O12 -115.6(2) . .
O1 K1 S4 O12 17.87(14) . .
O6 K1 S4 O12 112.48(13) . .
O13 K1 S4 O12 -60.36(13) . .
O14 K1 S4 O12 -104.23(14) . .
O3 K1 S4 O12 42.28(13) . .
O7 K1 S4 O12 -149.95(12) 2_656 .
C13 K1 S4 O12 135.48(14) . .
C12 K1 S4 O12 103.69(14) . .
S1 K1 S4 O12 32.87(12) . .
K4 K1 S4 O12 148.62(12) 2_646 .
O10 K1 S4 C32 19.8(3) . .
O1 K1 S4 C32 153.3(3) . .
O6 K1 S4 C32 -112.1(3) . .
O13 K1 S4 C32 75.0(3) . .
O14 K1 S4 C32 31.2(3) . .
O3 K1 S4 C32 177.7(3) . .
O7 K1 S4 C32 -14.6(3) 2_656 .
C13 K1 S4 C32 -89.1(3) . .
C12 K1 S4 C32 -120.9(3) . .
S1 K1 S4 C32 168.3(2) . .
K4 K1 S4 C32 -76.0(2) 2_646 .
O11 S4 O10 K1 -51.35(18) . .
O12 S4 O10 K1 75.94(18) . .
C32 S4 O10 K1 -171.28(13) . .
O11 S4 O10 K4 94.6(3) . .
O12 S4 O10 K4 -138.1(2) . .
C32 S4 O10 K4 -25.3(3) . .
K1 S4 O10 K4 145.9(4) . .
O1 K1 O10 S4 -60.7(2) . .
O6 K1 O10 S4 48.29(17) . .
O13 K1 O10 S4 -122.55(17) . .
O14 K1 O10 S4 -170.58(15) . .
O3 K1 O10 S4 -22.22(18) . .
O7 K1 O10 S4 144.59(18) 2_656 .
C13 K1 O10 S4 96.79(18) . .
C12 K1 O10 S4 57.9(2) . .
S1 K1 O10 S4 -36.6(2) . .
K4 K1 O10 S4 72.02(15) 2_646 .
O1 K1 O10 K4 141.75(9) . .
O6 K1 O10 K4 -109.31(10) . .
O13 K1 O10 K4 79.85(10) . .
O14 K1 O10 K4 31.82(12) . .
O3 K1 O10 K4 -179.82(9) . .
O7 K1 O10 K4 -13.01(9) 2_656 .
C13 K1 O10 K4 -60.81(17) . .
C12 K1 O10 K4 -99.67(14) . .
S4 K1 O10 K4 -157.6(2) . .
S1 K1 O10 K4 165.84(6) . .
K4 K1 O10 K4 -85.58(9) 2_646 .
O8 K4 O10 S4 -81.6(3) 2_656 .
O6 K4 O10 S4 26.9(4) 2_656 .
O9 K4 O10 S4 88.0(3) 1_565 .
O11 K4 O10 S4 -135.0(2) 2_656 .
O8 K4 O10 S4 137.0(3) 1_565 .
O7 K4 O10 S4 -132.1(3) 2_656 .
S3 K4 O10 S4 112.9(3) 1_565 .
S3 K4 O10 S4 -106.6(3) 2_656 .
K1 K4 O10 S4 109.0(3) 2_656 .
K3 K4 O10 S4 -50.1(4) 2_646 .
K1 K4 O10 S4 -146.1(4) . .
O8 K4 O10 K1 64.45(10) 2_656 .
O6 K4 O10 K1 172.93(10) 2_656 .
O9 K4 O10 K1 -125.93(11) 1_565 .
O11 K4 O10 K1 11.1(2) 2_656 .
O8 K4 O10 K1 -76.90(10) 1_565 .
O7 K4 O10 K1 13.96(9) 2_656 .
S3 K4 O10 K1 -101.00(9) 1_565 .
S3 K4 O10 K1 39.47(9) 2_656 .
K1 K4 O10 K1 -104.98(12) 2_656 .
K3 K4 O10 K1 95.93(13) 2_646 .
O10 S4 O11 K3 107.1(2) . 1_545
O12 S4 O11 K3 -20.1(2) . 1_545
C32 S4 O11 K3 -135.37(17) . 1_545
K1 S4 O11 K3 69.67(16) . 1_545
O10 S4 O11 K4 -32.5(2) . 2_646
O12 S4 O11 K4 -159.70(15) . 2_646
C32 S4 O11 K4 85.00(18) . 2_646
K1 S4 O11 K4 -69.96(14) . 2_646
O3 K3 O13 K1 63.9(4) 1_565 .
O2 K3 O13 K1 -23.8(3) 2_655 .
O6 K3 O13 K1 97.8(3) 1_565 .
O15 K3 O13 K1 -115.7(3) . .
O11 K3 O13 K1 168.0(3) 1_565 .
O5 K3 O13 K1 48.5(3) 1_565 .
S2 K3 O13 K1 73.5(3) 1_565 .
K2 K3 O13 K1 7.4(2) 2_655 .
K4 K3 O13 K1 135.9(3) 2_656 .
K1 K3 O13 K1 116.6(3) 1_565 .
K2 K3 O13 K1 -58.4(3) 1_565 .
O10 K1 O13 K3 148.7(3) . .
O1 K1 O13 K3 8.8(3) . .
O6 K1 O13 K3 84.7(5) . .
O14 K1 O13 K3 -93.6(3) . .
O3 K1 O13 K3 49.5(3) . .
O7 K1 O13 K3 -135.7(3) 2_656 .
C13 K1 O13 K3 -65.0(3) . .
C12 K1 O13 K3 -31.8(3) . .
S4 K1 O13 K3 129.5(3) . .
S1 K1 O13 K3 27.7(3) . .
K4 K1 O13 K3 168.7(2) 2_646 .
O3 K3 O15 K2 -40.82(8) 1_565 1_565
O2 K3 O15 K2 42.12(9) 2_655 1_565
O6 K3 O15 K2 -92.95(11) 1_565 1_565
O13 K3 O15 K2 139.03(9) . 1_565
O11 K3 O15 K2 -137.13(10) 1_565 1_565
O5 K3 O15 K2 -11.74(18) 1_565 1_565
S2 K3 O15 K2 -58.82(14) 1_565 1_565
K2 K3 O15 K2 42.01(11) 2_655 1_565
K4 K3 O15 K2 -139.98(5) 2_656 1_565
K1 K3 O15 K2 -83.33(7) 1_565 1_565
