#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:04:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178834 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108829.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_4108829
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              16858
_journal_page_last               16860
_journal_paper_doi               10.1021/ja806875c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C77 H57 K3 N4 O23 S6'
_chemical_formula_weight         1715.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3241(17)
_cell_length_b                   20.604(3)
_cell_length_c                   35.073(6)
_cell_measurement_temperature    223(2)
_cell_volume                     8183(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59541
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8579
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         20310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1693P)²+1.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                15642
_reflns_number_total             20310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja806875c_si_002.cif
_cod_data_source_block           tmsae1
_cod_database_code               4108829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.0890(4) -0.1108(2) 0.30132(13) 0.0326(9) Uani 1 1 d . .
C2 C -0.0186(4) -0.1300(2) 0.28552(13) 0.0349(9) Uani 1 1 d . .
C3 C -0.0902(5) -0.1751(3) 0.30373(16) 0.0465(12) Uani 1 1 d . .
H3A H -0.1610 -0.1881 0.2920 0.056 Uiso 1 1 calc R .
C4 C -0.0606(6) -0.2007(3) 0.33793(19) 0.0573(15) Uani 1 1 d . .
H4A H -0.1108 -0.2312 0.3496 0.069 Uiso 1 1 calc R .
C5 C 0.0791(8) -0.2054(3) 0.39303(17) 0.067(2) Uani 1 1 d . .
H5A H 0.0295 -0.2352 0.4056 0.080 Uiso 1 1 calc R .
C6 C 0.1775(8) -0.1868(4) 0.41006(18) 0.071(2) Uani 1 1 d . .
H6A H 0.1981 -0.2045 0.4338 0.085 Uiso 1 1 calc R .
C7 C 0.2523(7) -0.1401(4) 0.39248(18) 0.0654(19) Uani 1 1 d . .
H7A H 0.3204 -0.1257 0.4053 0.078 Uiso 1 1 calc R .
C8 C 0.2260(5) -0.1157(3) 0.35685(15) 0.0518(14) Uani 1 1 d . .
H8A H 0.2769 -0.0857 0.3451 0.062 Uiso 1 1 calc R .
C9 C 0.1215(5) -0.1361(3) 0.33799(14) 0.0407(11) Uani 1 1 d . .
C10 C 0.0450(6) -0.1822(3) 0.35632(15) 0.0500(13) Uani 1 1 d . .
C11 C 0.1686(4) -0.0605(2) 0.28353(13) 0.0308(9) Uani 1 1 d . .
C12 C 0.2579(4) -0.0747(2) 0.25775(13) 0.0306(8) Uani 1 1 d . .
C13 C 0.3289(4) -0.0261(3) 0.24179(15) 0.0411(10) Uani 1 1 d . .
H13A H 0.3879 -0.0371 0.2241 0.049 Uiso 1 1 calc R .
C14 C 0.3127(5) 0.0366(3) 0.25176(18) 0.0497(13) Uani 1 1 d . .
H14A H 0.3593 0.0692 0.2406 0.060 Uiso 1 1 calc R .
C15 C 0.2090(7) 0.1203(3) 0.2912(2) 0.068(2) Uani 1 1 d . .
H15A H 0.2567 0.1530 0.2807 0.082 Uiso 1 1 calc R .
C16 C 0.1265(7) 0.1356(4) 0.3173(3) 0.080(3) Uani 1 1 d . .
H16A H 0.1166 0.1790 0.3248 0.096 Uiso 1 1 calc R .
C17 C 0.0562(7) 0.0879(4) 0.3331(2) 0.075(2) Uani 1 1 d . .
H17A H 0.0006 0.0990 0.3519 0.090 Uiso 1 1 calc R .
C18 C 0.0666(5) 0.0241(3) 0.32164(16) 0.0517(14) Uani 1 1 d . .
H18A H 0.0156 -0.0075 0.3318 0.062 Uiso 1 1 calc R .
C19 C 0.1530(4) 0.0060(2) 0.29484(15) 0.0414(11) Uani 1 1 d . .
C20 C 0.2247(5) 0.0536(3) 0.27934(18) 0.0508(14) Uani 1 1 d . .
S1 S -0.08129(10) -0.09674(6) 0.24298(4) 0.0386(3) Uani 1 1 d . .
O1 O 0.0006(3) -0.04996(18) 0.22671(11) 0.0455(8) Uani 1 1 d . .
O2 O -0.1927(4) -0.0696(2) 0.25548(12) 0.0624(12) Uani 1 1 d . .
O3 O -0.0974(3) -0.15183(19) 0.21722(11) 0.0459(8) Uani 1 1 d . .
S2 S 0.28815(9) -0.15680(5) 0.24492(3) 0.0307(2) Uani 1 1 d . .
O4 O 0.3883(3) -0.15406(18) 0.21817(10) 0.0401(8) Uani 1 1 d . .
O5 O 0.3169(3) -0.19009(17) 0.27995(10) 0.0427(8) Uani 1 1 d . .
O6 O 0.1819(3) -0.18267(15) 0.22686(9) 0.0342(7) Uani 1 1 d . .
C21 C 0.4106(4) 0.06065(19) 0.11431(12) 0.0283(8) Uani 1 1 d . .
C22 C 0.3083(4) 0.03354(19) 0.12731(12) 0.0287(8) Uani 1 1 d . .
C23 C 0.2313(5) 0.0651(2) 0.15187(15) 0.0420(11) Uani 1 1 d . .
H23A H 0.1621 0.0442 0.1602 0.050 Uiso 1 1 calc R .
C24 C 0.2568(5) 0.1282(3) 0.16425(17) 0.0498(13) Uani 1 1 d . .
H24A H 0.2046 0.1500 0.1807 0.060 Uiso 1 1 calc R .
C25 C 0.3894(6) 0.2206(3) 0.1672(2) 0.0609(17) Uani 1 1 d . .
H25A H 0.3408 0.2407 0.1854 0.073 Uiso 1 1 calc R .
C26 C 0.4916(7) 0.2508(3) 0.1543(3) 0.074(2) Uani 1 1 d . .
H26A H 0.5097 0.2931 0.1624 0.089 Uiso 1 1 calc R .
C27 C 0.5675(7) 0.2186(3) 0.1293(2) 0.0666(18) Uani 1 1 d . .
H27A H 0.6380 0.2388 0.1217 0.080 Uiso 1 1 calc R .
C28 C 0.5409(5) 0.1578(3) 0.11570(19) 0.0492(13) Uani 1 1 d . .
H28A H 0.5920 0.1375 0.0983 0.059 Uiso 1 1 calc R .
C29 C 0.4381(4) 0.1260(2) 0.12763(14) 0.0355(9) Uani 1 1 d . .
C30 C 0.3599(5) 0.1582(2) 0.15205(15) 0.0415(11) Uani 1 1 d . .
C31 C 0.4933(4) 0.0289(2) 0.08707(13) 0.0295(8) Uani 1 1 d . .
C32 C 0.5872(4) -0.0086(2) 0.09834(13) 0.0311(9) Uani 1 1 d . .
C33 C 0.6636(4) -0.0369(3) 0.07080(15) 0.0415(11) Uani 1 1 d . .
H33A H 0.7265 -0.0635 0.0787 0.050 Uiso 1 1 calc R .
C34 C 0.6462(5) -0.0257(3) 0.03335(17) 0.0529(14) Uani 1 1 d . .
H34A H 0.6980 -0.0446 0.0156 0.063 Uiso 1 1 calc R .
C35 C 0.5350(7) 0.0255(4) -0.01895(16) 0.0636(18) Uani 1 1 d . .
H35A H 0.5886 0.0088 -0.0369 0.076 Uiso 1 1 calc R .
C36 C 0.4418(8) 0.0610(4) -0.03160(19) 0.074(2) Uani 1 1 d . .
H36A H 0.4293 0.0667 -0.0579 0.088 Uiso 1 1 calc R .
C37 C 0.3647(7) 0.0889(4) -0.00507(18) 0.0671(18) Uani 1 1 d . .
H37A H 0.3014 0.1145 -0.0137 0.080 Uiso 1 1 calc R .
C38 C 0.3801(5) 0.0793(3) 0.03404(15) 0.0452(12) Uani 1 1 d . .
H38A H 0.3282 0.0988 0.0516 0.054 Uiso 1 1 calc R .
C39 C 0.4744(5) 0.0401(2) 0.04708(14) 0.0377(10) Uani 1 1 d . .
C40 C 0.5548(5) 0.0125(3) 0.02036(15) 0.0459(12) Uani 1 1 d . .
S3 S 0.25732(9) -0.04570(5) 0.11377(3) 0.0320(2) Uani 1 1 d . .
O7 O 0.1565(3) -0.03445(19) 0.08861(11) 0.0476(9) Uani 1 1 d . .
O8 O 0.2290(3) -0.07646(17) 0.14973(11) 0.0435(8) Uani 1 1 d . .
O9 O 0.3536(3) -0.08012(16) 0.09539(11) 0.0434(8) Uani 1 1 d . .
S4 S 0.62278(9) -0.02521(5) 0.14690(3) 0.0299(2) Uani 1 1 d . .
O10 O 0.7241(5) -0.0705(4) 0.14491(19) 0.0386(15) Uani 0.50 1 d P 1
O11 O 0.5223(5) -0.0564(3) 0.16322(18) 0.0348(14) Uani 0.50 1 d P 1
O12 O 0.6508(8) 0.0370(3) 0.1605(2) 0.051(2) Uani 0.50 1 d P 1
O13 O 0.7452(8) -0.0054(5) 0.1523(3) 0.060(2) Uani 0.50 1 d P 2
O14 O 0.6097(8) -0.0936(4) 0.1512(3) 0.059(2) Uani 0.50 1 d P 2
O15 O 0.5418(9) 0.0125(5) 0.1729(2) 0.069(3) Uani 0.50 1 d P 2
C41 C 0.3171(4) -0.3232(2) 0.07152(11) 0.0275(8) Uani 1 1 d . .
C42 C 0.2311(4) -0.2783(2) 0.07838(12) 0.0292(8) Uani 1 1 d . .
C43 C 0.1763(4) -0.2438(3) 0.04849(15) 0.0407(10) Uani 1 1 d . .
H43A H 0.1203 -0.2115 0.0540 0.049 Uiso 1 1 calc R .
C44 C 0.2048(5) -0.2576(3) 0.01128(14) 0.0462(12) Uani 1 1 d . .
H44A H 0.1654 -0.2361 -0.0086 0.055 Uiso 1 1 calc R .
C45 C 0.3248(5) -0.3191(3) -0.03616(13) 0.0470(13) Uani 1 1 d . .
H45A H 0.2851 -0.2983 -0.0563 0.056 Uiso 1 1 calc R .
C46 C 0.4075(5) -0.3610(3) -0.04393(14) 0.0449(12) Uani 1 1 d . .
H46A H 0.4295 -0.3684 -0.0694 0.054 Uiso 1 1 calc R .
C47 C 0.4651(5) -0.3960(3) -0.01398(16) 0.0533(14) Uani 1 1 d . .
H47A H 0.5237 -0.4266 -0.0200 0.064 Uiso 1 1 calc R .
C48 C 0.4359(5) -0.3853(3) 0.02348(14) 0.0418(11) Uani 1 1 d . .
H48A H 0.4728 -0.4092 0.0430 0.050 Uiso 1 1 calc R .
C49 C 0.3484(4) -0.3371(2) 0.03269(12) 0.0319(9) Uani 1 1 d . .
C50 C 0.2924(4) -0.3037(2) 0.00285(13) 0.0371(10) Uani 1 1 d . .
C51 C 0.3833(4) -0.3595(2) 0.10192(11) 0.0289(8) Uani 1 1 d . .
C52 C 0.4883(4) -0.3381(2) 0.11672(12) 0.0352(9) Uani 1 1 d . .
C53 C 0.5532(5) -0.3780(3) 0.14218(15) 0.0512(14) Uani 1 1 d . .
H53A H 0.6247 -0.3624 0.1523 0.061 Uiso 1 1 calc R .
C54 C 0.5155(7) -0.4379(3) 0.15238(16) 0.0604(17) Uani 1 1 d . .
H54A H 0.5616 -0.4635 0.1688 0.072 Uiso 1 1 calc R .
C55 C 0.3611(9) -0.5232(3) 0.15091(19) 0.071(2) Uani 1 1 d . .
H55A H 0.4047 -0.5484 0.1683 0.085 Uiso 1 1 calc R .
C56 C 0.2592(10) -0.5445(3) 0.1385(2) 0.084(3) Uani 1 1 d . .
H56A H 0.2320 -0.5855 0.1462 0.100 Uiso 1 1 calc R .
C57 C 0.1872(7) -0.5051(3) 0.11282(18) 0.0635(18) Uani 1 1 d . .
H57A H 0.1127 -0.5199 0.1049 0.076 Uiso 1 1 calc R .
C58 C 0.2287(5) -0.4469(3) 0.10049(15) 0.0463(12) Uani 1 1 d . .
H58A H 0.1836 -0.4221 0.0834 0.056 Uiso 1 1 calc R .
C59 C 0.3405(5) -0.4232(2) 0.11340(13) 0.0370(10) Uani 1 1 d . .
C60 C 0.4068(6) -0.4620(3) 0.13838(15) 0.0484(13) Uani 1 1 d . .
S5 S 0.18677(9) -0.25940(5) 0.12602(3) 0.0308(2) Uani 1 1 d . .
O16 O 0.2889(3) -0.23479(16) 0.14582(9) 0.0343(6) Uani 1 1 d . .
O17 O 0.1496(3) -0.32134(18) 0.14259(11) 0.0445(8) Uani 1 1 d . .
O18 O 0.0913(3) -0.2118(2) 0.12277(11) 0.0470(9) Uani 1 1 d . .
S6 S 0.55843(9) -0.26276(7) 0.10671(3) 0.0377(3) Uani 1 1 d . .
O19 O 0.5688(3) -0.2311(2) 0.14431(11) 0.0505(10) Uani 1 1 d . .
O20 O 0.6732(3) -0.2824(2) 0.09179(11) 0.0532(10) Uani 1 1 d . .
O21 O 0.4870(3) -0.2260(2) 0.08013(12) 0.0508(9) Uani 1 1 d . .
C61 C 0.1782(7) -0.3053(3) 0.3083(3) 0.0691(19) Uani 1 1 d . .
H61A H 0.2349 -0.2763 0.3180 0.083 Uiso 1 1 calc R .
C62 C 0.1565(7) -0.3622(5) 0.3271(2) 0.085(3) Uani 1 1 d . .
H62A H 0.1910 -0.3706 0.3510 0.102 Uiso 1 1 calc R .
C63 C 0.0775(6) -0.4098(4) 0.3089(3) 0.075(2) Uani 1 1 d . .
H63A H 0.0637 -0.4515 0.3189 0.090 Uiso 1 1 calc R .
C64 C 0.0251(6) -0.3872(4) 0.2755(2) 0.072(2) Uani 1 1 d . .
H64A H -0.0276 -0.4141 0.2621 0.086 Uiso 1 1 calc R .
C65 C 0.0483(8) -0.3292(4) 0.2625(2) 0.0727(19) Uani 1 1 d . .
H65A H 0.0083 -0.3144 0.2407 0.087 Uiso 1 1 calc R .
C66 C 0.4359(7) -0.3283(3) 0.24779(19) 0.0637(16) Uani 1 1 d . .
H66A H 0.4914 -0.2982 0.2570 0.076 Uiso 1 1 calc R .
C67 C 0.4122(6) -0.3863(4) 0.26630(18) 0.0586(16) Uani 1 1 d . .
H67A H 0.4525 -0.3960 0.2890 0.070 Uiso 1 1 calc R .
C68 C 0.3340(6) -0.4283(3) 0.25273(18) 0.0585(15) Uani 1 1 d . .
H68A H 0.3211 -0.4677 0.2656 0.070 Uiso 1 1 calc R .
C69 C 0.2723(6) -0.4150(4) 0.22032(18) 0.0616(16) Uani 1 1 d . .
H69A H 0.2164 -0.4446 0.2109 0.074 Uiso 1 1 calc R .
C70 C 0.2923(5) -0.3595(3) 0.20223(13) 0.0473(13) Uani 1 1 d . .
H70A H 0.2485 -0.3502 0.1801 0.057 Uiso 1 1 calc R .
K1 K 0.41569(17) -0.14916(9) 0.15067(6) 0.0779(5) Uani 1 1 d . .
O22 O -0.1527(3) -0.22399(19) 0.13552(10) 0.0436(8) Uani 1 1 d . .
K2 K 0.07283(17) -0.13251(10) 0.17579(5) 0.0781(5) Uani 1 1 d . .
K3 K 0.72874(17) -0.17073(10) 0.17710(6) 0.0791(5) Uani 1 1 d . .
O23 O -0.3697(4) -0.1709(3) 0.23715(14) 0.0697(13) Uani 1 1 d . .
O24 O -0.0416(4) -0.0608(3) 0.13746(14) 0.0816(17) Uani 1 1 d . .
O25 O 0.5131(18) 0.4352(7) 0.0353(5) 0.287(11) Uani 1 1 d . .
O26 O 0.6063(18) 0.2378(10) -0.0038(7) 0.373(15) Uani 1 1 d . .
N1 N 0.1243(6) -0.2913(3) 0.2786(2) 0.0758(18) Uani 1 1 d . .
H1A H 0.1384 -0.2539 0.2680 0.091 Uiso 1 1 calc R .
N2 N 0.3700(8) -0.3178(3) 0.2139(2) 0.088(2) Uani 1 1 d . .
H2A H 0.3820 -0.2827 0.2007 0.106 Uiso 1 1 calc R .
N3 N 0.8703(6) -0.3827(4) -0.02076(18) 0.078(2) Uani 1 1 d . .
H3A H 0.8774 -0.3822 -0.0455 0.094 Uiso 1 1 calc R .
C71 C 0.7873(8) -0.4201(5) -0.0050(3) 0.096(3) Uani 1 1 d . .
H71A H 0.7409 -0.4467 -0.0208 0.115 Uiso 1 1 calc R .
C72 C 0.7684(7) -0.4206(4) 0.0325(3) 0.083(2) Uani 1 1 d . .
H72A H 0.7070 -0.4458 0.0428 0.100 Uiso 1 1 calc R .
C73 C 0.8382(8) -0.3846(4) 0.0557(2) 0.0696(19) Uani 1 1 d . .
H73A H 0.8267 -0.3849 0.0823 0.083 Uiso 1 1 calc R .
C74 C 0.9266(7) -0.3474(3) 0.0395(2) 0.0640(17) Uani 1 1 d . .
H74A H 0.9768 -0.3225 0.0551 0.077 Uiso 1 1 calc R .
C75 C 0.9413(7) -0.3469(4) -0.0002(2) 0.0705(19) Uani 1 1 d . .
H75A H 1.0004 -0.3216 -0.0117 0.085 Uiso 1 1 calc R .
N4 N 0.812(2) 0.1532(8) 0.0484(8) 0.270(12) Uani 1 1 d . .
C76 C 0.8873(18) 0.1215(7) 0.0606(5) 0.151(6) Uani 1 1 d . .
C77 C 1.005(3) 0.0851(12) 0.0653(7) 0.31(2) Uani 1 1 d . .
H77A H 1.0630 0.1140 0.0763 0.462 Uiso 1 1 calc R .
H77B H 1.0319 0.0703 0.0406 0.462 Uiso 1 1 calc R .
H77C H 0.9931 0.0481 0.0819 0.462 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 118.5(5) . .
C2 C1 C11 123.5(4) . .
C9 C1 C11 117.8(4) . .
C3 C2 C1 121.1(5) . .
C3 C2 S1 114.1(4) . .
C1 C2 S1 124.7(4) . .
C4 C3 C2 121.6(6) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C10 120.7(6) . .
C3 C4 H4A 119.7 . .
C10 C4 H4A 119.7 . .
C6 C5 C10 122.6(7) . .
C6 C5 H5A 118.7 . .
C10 C5 H5A 118.7 . .
C5 C6 C7 120.2(6) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C8 C7 C6 120.7(7) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C9 119.6(7) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 120.2 . .
C8 C9 C1 121.6(5) . .
C8 C9 C10 119.3(5) . .
C1 C9 C10 119.1(5) . .
C4 C10 C5 123.4(6) . .
C4 C10 C9 119.0(5) . .
C5 C10 C9 117.6(6) . .
C12 C11 C19 118.0(4) . .
C12 C11 C1 124.1(4) . .
C19 C11 C1 117.9(4) . .
C11 C12 C13 121.9(4) . .
C11 C12 S2 120.2(3) . .
C13 C12 S2 117.8(4) . .
C14 C13 C12 120.1(5) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C20 120.2(5) . .
C13 C14 H14A 119.9 . .
C20 C14 H14A 119.9 . .
C16 C15 C20 120.3(7) . .
C16 C15 H15A 119.9 . .
C20 C15 H15A 119.9 . .
C15 C16 C17 120.4(6) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C18 C17 C16 120.9(7) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 120.4(7) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C20 C19 C18 118.7(5) . .
C20 C19 C11 119.7(5) . .
C18 C19 C11 121.5(5) . .
C19 C20 C14 119.9(5) . .
C19 C20 C15 119.2(6) . .
C14 C20 C15 120.8(6) . .
O2 S1 O1 114.7(3) . .
O2 S1 O3 112.2(2) . .
O1 S1 O3 110.6(2) . .
O2 S1 C2 104.0(2) . .
O1 S1 C2 109.2(2) . .
O3 S1 C2 105.5(2) . .
O2 S1 K2 146.40(19) . .
O1 S1 K2 59.18(16) . .
O3 S1 K2 53.20(15) . .
C2 S1 K2 109.11(16) . .
O2 S1 K3 80.38(18) . 1_455
O1 S1 K3 114.88(16) . 1_455
O3 S1 K3 34.78(16) . 1_455
C2 S1 K3 128.80(17) . 1_455
K2 S1 K3 74.60(6) . 1_455
S1 O1 K2 92.11(18) . .
S1 O3 K2 98.20(18) . .
S1 O3 K3 125.3(2) . 1_455
K2 O3 K3 108.53(16) . 1_455
O5 S2 O6 112.4(2) . .
O5 S2 O4 112.7(2) . .
O6 S2 O4 111.84(19) . .
O5 S2 C12 106.2(2) . .
O6 S2 C12 107.31(19) . .
O4 S2 C12 105.8(2) . .
O5 S2 K2 145.09(17) . .
O6 S2 K2 34.09(13) . .
O4 S2 K2 95.19(15) . .
C12 S2 K2 84.53(14) . .
O5 S2 K1 135.19(15) . .
O6 S2 K1 87.03(14) . .
O4 S2 K1 26.79(14) . .
C12 S2 K1 105.45(16) . .
K2 S2 K1 68.63(5) . .
S2 O4 K1 137.1(2) . .
S2 O6 K2 126.04(19) . .
C22 C21 C29 116.9(4) . .
C22 C21 C31 124.6(4) . .
C29 C21 C31 118.4(4) . .
C21 C22 C23 123.3(4) . .
C21 C22 S3 123.8(3) . .
C23 C22 S3 112.8(3) . .
C22 C23 C24 119.8(5) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C30 C24 C23 119.5(5) . .
C30 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C26 C25 C30 118.4(6) . .
C26 C25 H25A 120.8 . .
C30 C25 H25A 120.8 . .
C25 C26 C27 120.3(6) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C28 C27 C26 121.1(6) . .
C28 C27 H27A 119.4 . .
C26 C27 H27A 119.4 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 119.8 . .
C30 C29 C28 119.1(5) . .
C30 C29 C21 119.9(4) . .
C28 C29 C21 121.0(5) . .
C24 C30 C29 120.6(4) . .
C24 C30 C25 118.8(5) . .
C29 C30 C25 120.4(5) . .
C32 C31 C39 119.2(4) . .
C32 C31 C21 123.4(4) . .
C39 C31 C21 117.5(4) . .
C31 C32 C33 120.4(4) . .
C31 C32 S4 123.9(4) . .
C33 C32 S4 115.6(3) . .
C34 C33 C32 120.2(5) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C33 C34 C40 122.0(5) . .
C33 C34 H34A 119.0 . .
C40 C34 H34A 119.0 . .
C36 C35 C40 122.7(6) . .
C36 C35 H35A 118.6 . .
C40 C35 H35A 118.6 . .
C35 C36 C37 119.3(6) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C38 C37 C36 121.1(6) . .
C38 C37 H37A 119.4 . .
C36 C37 H37A 119.4 . .
C37 C38 C39 119.5(5) . .
C37 C38 H38A 120.3 . .
C39 C38 H38A 120.2 . .
C38 C39 C40 119.8(5) . .
C38 C39 C31 121.3(4) . .
C40 C39 C31 118.8(4) . .
C34 C40 C35 123.1(5) . .
C34 C40 C39 119.4(5) . .
C35 C40 C39 117.5(5) . .
O8 S3 O9 109.8(2) . .
O8 S3 O7 115.0(2) . .
O9 S3 O7 113.3(2) . .
O8 S3 C22 103.8(2) . .
O9 S3 C22 108.7(2) . .
O7 S3 C22 105.5(2) . .
O8 S3 K1 57.21(16) . .
O9 S3 K1 53.82(16) . .
O7 S3 K1 145.14(16) . .
C22 S3 K1 109.37(15) . .
O8 S3 K2 26.38(15) . .
O9 S3 K2 118.28(15) . .
O7 S3 K2 89.42(17) . .
C22 S3 K2 119.42(15) . .
K1 S3 K2 74.48(5) . .
S3 O8 K2 137.4(2) . .
S3 O8 K1 94.78(19) . .
K2 O8 K1 109.38(15) . .
S3 O9 K1 98.3(2) . .
O12 S4 O14 153.0(5) . .
O12 S4 O11 117.1(5) . .
O14 S4 O11 55.2(5) . .
O12 S4 O13 59.0(5) . .
O14 S4 O13 111.3(6) . .
O11 S4 O13 146.4(5) . .
O12 S4 O10 114.6(5) . .
O14 S4 O10 57.5(5) . .
O11 S4 O10 110.7(4) . .
O13 S4 O10 56.3(5) . .
O12 S4 O15 57.5(6) . .
O14 S4 O15 112.5(6) . .
O11 S4 O15 60.3(5) . .
O13 S4 O15 110.8(6) . .
O10 S4 O15 145.4(4) . .
O12 S4 C32 101.6(3) . .
O14 S4 C32 105.5(4) . .
O11 S4 C32 106.8(3) . .
O13 S4 C32 106.5(4) . .
O10 S4 C32 104.5(3) . .
O15 S4 C32 110.0(4) . .
O12 S4 K3 128.3(3) . .
O14 S4 K3 29.7(4) . .
O11 S4 K3 76.1(3) . .
O13 S4 K3 82.6(4) . .
O10 S4 K3 35.4(3) . .
O15 S4 K3 118.7(4) . .
C32 S4 K3 123.13(15) . .
O12 S4 K1 144.3(4) . .
O14 S4 K1 36.7(4) . .
O11 S4 K1 27.7(3) . .
O13 S4 K1 147.6(4) . .
O10 S4 K1 93.5(3) . .
O15 S4 K1 86.8(5) . .
C32 S4 K1 91.41(15) . .
K3 S4 K1 65.00(5) . .
S4 O10 K3 123.2(4) . .
S4 O11 K1 135.6(4) . .
S4 O11 K3 79.5(3) . .
K1 O11 K3 79.1(2) . .
S4 O14 K3 132.2(5) . .
S4 O14 K1 123.3(5) . .
K3 O14 K1 101.8(3) . .
C42 C41 C49 118.6(4) . .
C42 C41 C51 124.6(4) . .
C49 C41 C51 116.8(4) . .
C41 C42 C43 121.6(4) . .
C41 C42 S5 120.9(3) . .
C43 C42 S5 117.5(4) . .
C44 C43 C42 119.9(5) . .
C44 C43 H43A 120.1 . .
C42 C43 H43A 120.1 . .
C43 C44 C50 120.4(5) . .
C43 C44 H44A 119.8 . .
C50 C44 H44A 119.8 . .
C46 C45 C50 121.6(5) . .
C46 C45 H45A 119.2 . .
C50 C45 H45A 119.2 . .
C45 C46 C47 120.5(5) . .
C45 C46 H46A 119.7 . .
C47 C46 H46A 119.7 . .
C48 C47 C46 120.8(6) . .
C48 C47 H47A 119.6 . .
C46 C47 H47A 119.6 . .
C47 C48 C49 119.4(5) . .
C47 C48 H48A 120.3 . .
C49 C48 H48A 120.3 . .
C50 C49 C41 119.9(4) . .
C50 C49 C48 118.8(4) . .
C41 C49 C48 121.3(4) . .
C44 C50 C49 119.6(4) . .
C44 C50 C45 121.7(5) . .
C49 C50 C45 118.7(5) . .
C52 C51 C59 118.3(4) . .
C52 C51 C41 122.8(4) . .
C59 C51 C41 118.6(4) . .
C51 C52 C53 120.1(5) . .
C51 C52 S6 126.4(4) . .
C53 C52 S6 113.5(4) . .
C54 C53 C52 122.1(6) . .
C54 C53 H53A 119.0 . .
C52 C53 H53A 119.0 . .
C53 C54 C60 120.2(5) . .
C53 C54 H54A 119.9 . .
C60 C54 H54A 119.9 . .
C56 C55 C60 120.7(7) . .
C56 C55 H55A 119.6 . .
C60 C55 H55A 119.6 . .
C55 C56 C57 120.8(6) . .
C55 C56 H56A 119.6 . .
C57 C56 H56A 119.6 . .
C58 C57 C56 119.6(7) . .
C58 C57 H57A 120.2 . .
C56 C57 H57A 120.2 . .
C57 C58 C59 120.4(6) . .
C57 C58 H58A 119.8 . .
C59 C58 H58A 119.8 . .
C60 C59 C58 118.4(5) . .
C60 C59 C51 120.5(5) . .
C58 C59 C51 121.0(5) . .
C59 C60 C54 118.8(5) . .
C59 C60 C55 120.0(6) . .
C54 C60 C55 121.2(6) . .
O16 S5 O17 110.2(2) . .
O16 S5 O18 113.2(2) . .
O17 S5 O18 113.8(2) . .
O16 S5 C42 107.55(18) . .
O17 S5 C42 105.2(2) . .
O18 S5 C42 106.3(2) . .
O16 S5 K2 77.67(13) . .
O17 S5 K2 110.95(15) . .
O18 S5 K2 40.89(15) . .
C42 S5 K2 138.99(16) . .
O16 S5 K1 21.93(14) . .
O17 S5 K1 132.09(17) . .
O18 S5 K1 97.40(16) . .
C42 S5 K1 99.31(14) . .
K2 S5 K1 70.13(5) . .
S5 O16 K1 144.4(2) . .
S5 O16 K2 77.83(14) . .
K1 O16 K2 87.16(11) . .
S5 O18 K2 116.4(2) . .
O21 S6 O20 114.3(3) . .
O21 S6 O19 112.8(3) . .
O20 S6 O19 111.9(2) . .
O21 S6 C52 109.5(2) . .
O20 S6 C52 103.1(2) . .
O19 S6 C52 104.2(2) . .
O21 S6 K1 69.46(19) . .
O20 S6 K1 144.77(17) . .
O19 S6 K1 45.11(17) . .
C52 S6 K1 108.30(15) . .
O21 S6 K3 117.18(17) . .
O20 S6 K3 85.18(15) . .
O19 S6 K3 29.18(14) . .
C52 S6 K3 123.64(15) . .
K1 S6 K3 64.36(5) . .
S6 O19 K1 109.4(2) . .
S6 O19 K3 133.9(2) . .
K1 O19 K3 97.47(15) . .
S6 O21 K1 84.11(19) . .
N1 C61 C62 121.1(8) . .
N1 C61 H61A 119.5 . .
C62 C61 H61A 119.5 . .
C61 C62 C63 118.1(7) . .
C61 C62 H62A 120.9 . .
C63 C62 H62A 121.0 . .
C64 C63 C62 113.6(7) . .
C64 C63 H63A 123.2 . .
C62 C63 H63A 123.2 . .
C65 C64 C63 120.9(8) . .
C65 C64 H64A 119.6 . .
C63 C64 H64A 119.6 . .
N1 C65 C64 122.4(8) . .
N1 C65 H65A 118.8 . .
C64 C65 H65A 118.8 . .
C67 C66 N2 114.9(7) . .
C67 C66 H66A 122.5 . .
N2 C66 H66A 122.5 . .
C68 C67 C66 121.6(7) . .
C68 C67 H67A 119.2 . .
C66 C67 H67A 119.2 . .
C67 C68 C69 120.6(6) . .
C67 C68 H68A 119.7 . .
C69 C68 H68A 119.7 . .
C70 C69 C68 119.1(7) . .
C70 C69 H69A 120.5 . .
C68 C69 H69A 120.5 . .
N2 C70 C69 122.4(6) . .
N2 C70 H70A 118.8 . .
C69 C70 H70A 118.8 . .
O16 K1 O11 170.4(2) . .
O16 K1 O4 87.69(13) . .
O11 K1 O4 85.04(19) . .
O16 K1 O19 84.53(13) . .
O11 K1 O19 102.7(2) . .
O4 K1 O19 98.86(14) . .
O16 K1 O14 156.4(3) . .
O11 K1 O14 31.8(3) . .
O4 K1 O14 97.3(2) . .
O19 K1 O14 71.9(2) . .
O16 K1 O9 101.82(13) . .
O11 K1 O9 79.85(18) . .
O4 K1 O9 138.96(14) . .
O19 K1 O9 121.58(15) . .
O14 K1 O9 89.5(2) . .
O16 K1 O8 86.14(13) . .
O11 K1 O8 87.2(2) . .
O4 K1 O8 86.06(13) . .
O19 K1 O8 169.26(14) . .
O14 K1 O8 117.2(2) . .
O9 K1 O8 55.46(12) . .
O16 K1 O21 72.81(11) . .
O11 K1 O21 116.58(19) . .
O4 K1 O21 144.79(14) . .
O19 K1 O21 51.34(12) . .
O14 K1 O21 90.6(2) . .
O9 K1 O21 74.98(12) . .
O8 K1 O21 120.43(13) . .
O16 K1 S3 97.93(11) . .
O11 K1 S3 79.08(17) . .
O4 K1 S3 111.78(11) . .
O19 K1 S3 149.31(12) . .
O14 K1 S3 101.5(2) . .
O9 K1 S3 27.88(8) . .
O8 K1 S3 28.01(9) . .
O21 K1 S3 99.97(10) . .
O16 K1 S6 73.70(9) . .
O11 K1 S6 115.44(19) . .
O4 K1 S6 120.42(11) . .
O19 K1 S6 25.49(9) . .
O14 K1 S6 84.0(2) . .
O9 K1 S6 100.49(10) . .
O8 K1 S6 145.05(11) . .
O21 K1 S6 26.43(8) . .
S3 K1 S6 126.36(7) . .
O16 K1 S4 172.68(11) . .
O11 K1 S4 16.71(17) . .
O4 K1 S4 99.00(10) . .
O19 K1 S4 91.47(11) . .
O14 K1 S4 20.1(2) . .
O9 K1 S4 75.07(10) . .
O8 K1 S4 97.21(10) . .
O21 K1 S4 99.91(9) . .
S3 K1 S4 82.40(5) . .
S6 K1 S4 100.17(6) . .
O16 K1 S5 13.66(9) . .
O11 K1 S5 163.61(19) . .
O4 K1 S5 96.87(10) . .
O19 K1 S5 93.09(10) . .
O14 K1 S5 160.7(2) . .
O9 K1 S5 88.27(10) . .
O8 K1 S5 76.77(9) . .
O21 K1 S5 70.35(8) . .
S3 K1 S5 85.13(5) . .
S6 K1 S5 77.65(5) . .
S4 K1 S5 162.60(7) . .
O8 K2 O24 83.25(17) . .
O8 K2 O6 96.69(14) . .
O24 K2 O6 164.8(2) . .
O8 K2 O3 157.37(16) . .
O24 K2 O3 90.44(16) . .
O6 K2 O3 83.83(14) . .
O8 K2 O18 88.15(15) . .
O24 K2 O18 91.78(19) . .
O6 K2 O18 103.38(14) . .
O3 K2 O18 113.83(14) . .
O8 K2 O1 100.75(15) . .
O24 K2 O1 79.07(18) . .
O6 K2 O1 86.06(12) . .
O3 K2 O1 56.65(13) . .
O18 K2 O1 166.29(14) . .
O8 K2 S1 129.11(13) . .
O24 K2 S1 88.55(14) . .
O6 K2 S1 79.69(9) . .
O3 K2 S1 28.60(9) . .
O18 K2 S1 142.42(12) . .
O1 K2 S1 28.72(9) . .
O8 K2 O16 68.58(12) . .
O24 K2 O16 127.04(16) . .
O6 K2 O16 66.07(10) . .
O3 K2 O16 130.58(13) . .
O18 K2 O16 45.54(10) . .
O1 K2 O16 147.76(12) . .
S1 K2 O16 143.94(9) . .
O8 K2 S5 83.70(11) . .
O24 K2 S5 113.21(17) . .
O6 K2 S5 81.79(9) . .
O3 K2 S5 118.62(11) . .
O18 K2 S5 22.71(9) . .
O1 K2 S5 167.49(11) . .
S1 K2 S5 143.81(7) . .
O16 K2 S5 24.50(6) . .
O8 K2 S2 79.06(11) . .
O24 K2 S2 149.90(19) . .
O6 K2 S2 19.87(8) . .
O3 K2 S2 96.61(11) . .
O18 K2 S2 111.63(11) . .
O1 K2 S2 80.54(9) . .
S1 K2 S2 84.05(5) . .
O16 K2 S2 67.73(7) . .
S5 K2 S2 88.92(5) . .
O8 K2 S3 16.23(10) . .
O24 K2 S3 69.96(13) . .
O6 K2 S3 112.00(10) . .
O3 K2 S3 157.06(12) . .
O18 K2 S3 79.67(11) . .
O1 K2 S3 106.27(11) . .
S1 K2 S3 134.67(7) . .
O16 K2 S3 72.25(7) . .
S5 K2 S3 81.23(5) . .
S2 K2 S3 95.06(5) . .
O8 K2 K3 148.99(12) . 1_455
O24 K2 K3 66.18(14) . 1_455
O6 K2 K3 114.15(10) . 1_455
O3 K2 K3 35.78(9) . 1_455
O18 K2 K3 87.76(10) . 1_455
O1 K2 K3 79.23(10) . 1_455
S1 K2 K3 58.24(5) . 1_455
O16 K2 K3 125.93(8) . 1_455
S5 K2 K3 103.04(6) . 1_455
S2 K2 K3 130.63(6) . 1_455
S3 K2 K3 133.80(6) . 1_455
O22 K3 O14 115.6(3) 1_655 .
O22 K3 O10 97.4(2) 1_655 .
O14 K3 O10 35.1(3) . .
O22 K3 O23 147.69(19) 1_655 1_655
O14 K3 O23 94.4(3) . 1_655
O10 K3 O23 114.5(2) . 1_655
O22 K3 O3 88.30(14) 1_655 1_655
O14 K3 O3 126.5(2) . 1_655
O10 K3 O3 98.8(2) . 1_655
O23 K3 O3 82.45(15) 1_655 1_655
O22 K3 O19 83.77(13) 1_655 .
O14 K3 O19 74.5(2) . .
O10 K3 O19 101.6(2) . .
O23 K3 O19 93.86(16) 1_655 .
O3 K3 O19 158.83(17) 1_655 .
O22 K3 O11 131.28(16) 1_655 .
O14 K3 O11 15.8(3) . .
O10 K3 O11 45.47(18) . .
O23 K3 O11 78.67(17) 1_655 .
O3 K3 O11 122.11(16) 1_655 .
O19 K3 O11 77.06(16) . .
O22 K3 S4 115.84(12) 1_655 .
O14 K3 S4 18.1(2) . .
O10 K3 S4 21.37(15) . .
O23 K3 S4 96.43(15) 1_655 .
O3 K3 S4 108.80(11) 1_655 .
O19 K3 S4 92.31(12) . .
O11 K3 S4 24.38(10) . .
O22 K3 S1 105.74(11) 1_655 1_655
O14 K3 S1 108.9(2) . 1_655
O10 K3 S1 87.03(18) . 1_655
O23 K3 S1 72.86(13) 1_655 1_655
O3 K3 S1 19.90(9) 1_655 1_655
O19 K3 S1 166.37(12) . 1_655
O11 K3 S1 102.58(12) . 1_655
S4 K3 S1 92.20(5) . 1_655
O22 K3 S6 68.12(10) 1_655 .
O14 K3 S6 77.3(2) . .
O10 K3 S6 96.85(19) . .
O23 K3 S6 110.40(14) 1_655 .
O3 K3 S6 153.16(12) 1_655 .
O19 K3 S6 16.87(9) . .
O11 K3 S6 84.20(12) . .
S4 K3 S6 93.49(5) . .
S1 K3 S6 173.06(7) 1_655 .
O22 K3 K1 117.76(11) 1_655 .
O14 K3 K1 41.1(2) . .
O10 K3 K1 75.67(16) . .
O23 K3 K1 76.88(12) 1_655 .
O3 K3 K1 153.70(12) 1_655 .
O19 K3 K1 40.76(10) . .
O11 K3 K1 37.78(11) . .
S4 K3 K1 58.43(4) . .
S1 K3 K1 134.62(7) 1_655 .
S6 K3 K1 52.21(4) . .
O22 K3 K2 60.51(10) 1_655 1_655
O14 K3 K2 116.0(2) . 1_655
O10 K3 K2 80.95(16) . 1_655
O23 K3 K2 117.96(13) 1_655 1_655
O3 K3 K2 35.69(10) 1_655 1_655
O19 K3 K2 144.09(11) . 1_655
O11 K3 K2 122.83(12) . 1_655
S4 K3 K2 99.65(6) . 1_655
S1 K3 K2 47.16(4) 1_655 1_655
S6 K3 K2 127.66(6) . 1_655
K1 K3 K2 156.15(7) . 1_655
C61 N1 C65 123.6(7) . .
C61 N1 H1A 118.2 . .
C65 N1 H1A 118.2 . .
C70 N2 C66 121.3(6) . .
C70 N2 H2A 119.4 . .
C66 N2 H2A 119.4 . .
C75 N3 C71 122.0(7) . .
C75 N3 H3A 119.0 . .
C71 N3 H3A 119.0 . .
C72 C71 N3 121.8(8) . .
C72 C71 H71A 119.1 . .
N3 C71 H71A 119.1 . .
C71 C72 C73 119.7(8) . .
C71 C72 H72A 120.1 . .
C73 C72 H72A 120.2 . .
C72 C73 C74 118.6(7) . .
C72 C73 H73A 120.7 . .
C74 C73 H73A 120.7 . .
C73 C74 C75 119.9(7) . .
C73 C74 H74A 120.1 . .
C75 C74 H74A 120.1 . .
N3 C75 C74 118.1(8) . .
N3 C75 H75A 121.0 . .
C74 C75 H75A 121.0 . .
N4 C76 C77 163(2) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(6) .
C1 C9 1.436(7) .
C1 C11 1.510(7) .
C2 C3 1.389(7) .
C2 S1 1.789(5) .
C3 C4 1.353(9) .
C3 H3A 0.9400 .
C4 C10 1.411(10) .
C4 H4A 0.9400 .
C5 C6 1.321(12) .
C5 C10 1.426(8) .
C5 H5A 0.9400 .
C6 C7 1.423(12) .
C6 H6A 0.9400 .
C7 C8 1.380(9) .
C7 H7A 0.9400 .
C8 C9 1.419(8) .
C8 H8A 0.9400 .
C9 C10 1.438(8) .
C11 C12 1.387(6) .
C11 C19 1.436(6) .
C12 C13 1.401(7) .
C12 S2 1.784(4) .
C13 C14 1.351(8) .
C13 H13A 0.9400 .
C14 C20 1.433(9) .
C14 H14A 0.9400 .
C15 C16 1.344(12) .
C15 C20 1.446(8) .
C15 H15A 0.9400 .
C16 C17 1.381(13) .
C16 H16A 0.9400 .
C17 C18 1.378(9) .
C17 H17A 0.9400 .
C18 C19 1.408(8) .
C18 H18A 0.9400 .
C19 C20 1.385(9) .
S1 O2 1.448(4) .
S1 O1 1.454(4) .
S1 O3 1.462(4) .
S1 K2 3.024(2) .
S1 K3 3.506(2) 1_455
O1 K2 2.598(4) .
O3 K2 2.446(4) .
O3 K3 2.451(4) 1_455
S2 O5 1.444(3) .
S2 O6 1.461(3) .
S2 O4 1.473(3) .
S2 K2 3.475(2) .
S2 K1 3.611(2) .
O4 K1 2.390(4) .
O6 K2 2.409(4) .
C21 C22 1.364(6) .
C21 C29 1.458(6) .
C21 C31 1.490(6) .
C22 C23 1.388(6) .
C22 S3 1.796(4) .
C23 C24 1.400(8) .
C23 H23A 0.9400 .
C24 C30 1.389(8) .
C24 H24A 0.9400 .
C25 C26 1.390(11) .
C25 C30 1.431(7) .
C25 H25A 0.9400 .
C26 C27 1.394(11) .
C26 H26A 0.9400 .
C27 C28 1.373(8) .
C27 H27A 0.9400 .
C28 C29 1.401(7) .
C28 H28A 0.9400 .
C29 C30 1.400(7) .
C31 C32 1.372(6) .
C31 C39 1.438(7) .
C32 C33 1.422(6) .
C32 S4 1.783(5) .
C33 C34 1.348(8) .
C33 H33A 0.9400 .
C34 C40 1.379(8) .
C34 H34A 0.9400 .
C35 C36 1.358(10) .
C35 C40 1.422(8) .
C35 H35A 0.9400 .
C36 C37 1.400(10) .
C36 H36A 0.9400 .
C37 C38 1.397(8) .
C37 H37A 0.9400 .
C38 C39 1.415(7) .
C38 H38A 0.9400 .
C39 C40 1.425(7) .
S3 O8 1.448(4) .
S3 O9 1.452(4) .
S3 O7 1.462(4) .
S3 K1 3.072(2) .
S3 K2 3.507(2) .
O8 K2 2.301(4) .
O8 K1 2.591(4) .
O9 K1 2.506(4) .
S4 O12 1.403(7) .
S4 O14 1.424(8) .
S4 O11 1.427(6) .
S4 O13 1.458(9) .
S4 O10 1.480(6) .
S4 O15 1.509(8) .
S4 K3 3.399(2) .
S4 K1 3.470(2) .
O10 K3 2.355(7) .
O11 K1 2.303(7) .
O11 K3 3.355(7) .
O14 K3 2.274(9) .
O14 K1 2.478(9) .
C41 C42 1.365(6) .
C41 C49 1.436(6) .
C41 C51 1.502(6) .
C42 C43 1.411(6) .
C42 S5 1.788(4) .
C43 C44 1.374(8) .
C43 H43A 0.9400 .
C44 C50 1.404(8) .
C44 H44A 0.9400 .
C45 C46 1.303(9) .
C45 C50 1.452(7) .
C45 H45A 0.9400 .
C46 C47 1.431(9) .
C46 H46A 0.9400 .
C47 C48 1.373(7) .
C47 H47A 0.9400 .
C48 C49 1.439(7) .
C48 H48A 0.9400 .
C49 C50 1.404(7) .
C51 C52 1.370(6) .
C51 C59 1.456(6) .
C52 C53 1.420(7) .
C52 S6 1.779(5) .
C53 C54 1.353(10) .
C53 H53A 0.9400 .
C54 C60 1.415(10) .
C54 H54A 0.9400 .
C55 C56 1.309(13) .
C55 C60 1.432(9) .
C55 H55A 0.9400 .
C56 C57 1.460(12) .
C56 H56A 0.9400 .
C57 C58 1.357(8) .
C57 H57A 0.9400 .
C58 C59 1.431(7) .
C58 H58A 0.9400 .
C59 C60 1.404(7) .
S5 O16 1.442(3) .
S5 O17 1.464(4) .
S5 O18 1.465(4) .
S5 K2 3.398(2) .
S5 K1 3.554(2) .
O16 K1 2.281(4) .
O16 K2 3.396(4) .
O18 K2 2.484(4) .
S6 O21 1.448(4) .
S6 O20 1.458(4) .
S6 O19 1.476(4) .
S6 K1 3.236(2) .
S6 K3 3.662(2) .
O19 K1 2.430(4) .
O19 K3 2.480(4) .
O21 K1 3.046(5) .
C61 N1 1.243(10) .
C61 C62 1.366(12) .
C61 H61A 0.9400 .
C62 C63 1.474(13) .
C62 H62A 0.9400 .
C63 C64 1.396(12) .
C63 H63A 0.9400 .
C64 C65 1.306(12) .
C64 H64A 0.9400 .
C65 N1 1.291(10) .
C65 H65A 0.9400 .
C66 C67 1.386(10) .
C66 N2 1.421(11) .
C66 H66A 0.9400 .
C67 C68 1.327(10) .
C67 H67A 0.9400 .
C68 C69 1.362(9) .
C68 H68A 0.9400 .
C69 C70 1.326(10) .
C69 H69A 0.9400 .
C70 N2 1.297(10) .
C70 H70A 0.9400 .
O22 K3 2.265(4) 1_455
K2 O24 2.381(5) .
K2 K3 3.976(3) 1_455
K3 O22 2.265(4) 1_655
K3 O23 2.383(5) 1_655
K3 O3 2.451(4) 1_655
K3 S1 3.506(2) 1_655
K3 K2 3.976(3) 1_655
O23 K3 2.383(5) 1_455
N1 H1A 0.8700 .
N2 H2A 0.8700 .
N3 C75 1.308(11) .
N3 C71 1.335(13) .
N3 H3A 0.8700 .
C71 C72 1.333(14) .
C71 H71A 0.9400 .
C72 C73 1.356(12) .
C72 H72A 0.9400 .
C73 C74 1.384(11) .
C73 H73A 0.9400 .
C74 C75 1.403(10) .
C74 H74A 0.9400 .
C75 H75A 0.9400 .
N4 C76 1.15(2) .
C76 C77 1.53(3) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C77 H77C 0.9700 .
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 -3.3(7) . .
C11 C1 C2 C3 -177.9(4) . .
C9 C1 C2 S1 172.5(3) . .
C11 C1 C2 S1 -2.1(6) . .
C1 C2 C3 C4 2.0(8) . .
S1 C2 C3 C4 -174.3(4) . .
C2 C3 C4 C10 0.1(9) . .
C10 C5 C6 C7 2.3(10) . .
C5 C6 C7 C8 -2.7(9) . .
C6 C7 C8 C9 1.7(8) . .
C7 C8 C9 C1 178.5(5) . .
C7 C8 C9 C10 -0.3(7) . .
C2 C1 C9 C8 -176.0(4) . .
C11 C1 C9 C8 -1.2(6) . .
C2 C1 C9 C10 2.7(6) . .
C11 C1 C9 C10 177.6(4) . .
C3 C4 C10 C5 177.4(6) . .
C3 C4 C10 C9 -0.6(8) . .
C6 C5 C10 C4 -179.0(6) . .
C6 C5 C10 C9 -0.9(9) . .
C8 C9 C10 C4 178.0(5) . .
C1 C9 C10 C4 -0.8(7) . .
C8 C9 C10 C5 -0.2(7) . .
C1 C9 C10 C5 -179.0(5) . .
C2 C1 C11 C12 -90.7(6) . .
C9 C1 C11 C12 94.7(5) . .
C2 C1 C11 C19 91.1(5) . .
C9 C1 C11 C19 -83.5(5) . .
C19 C11 C12 C13 -2.4(7) . .
C1 C11 C12 C13 179.5(4) . .
C19 C11 C12 S2 175.9(3) . .
C1 C11 C12 S2 -2.3(6) . .
C11 C12 C13 C14 1.0(7) . .
S2 C12 C13 C14 -177.4(4) . .
C12 C13 C14 C20 1.4(8) . .
C20 C15 C16 C17 0.3(10) . .
C15 C16 C17 C18 -2.0(11) . .
C16 C17 C18 C19 3.0(10) . .
C17 C18 C19 C20 -2.1(8) . .
C17 C18 C19 C11 177.6(5) . .
C12 C11 C19 C20 1.4(7) . .
C1 C11 C19 C20 179.7(4) . .
C12 C11 C19 C18 -178.3(4) . .
C1 C11 C19 C18 0.0(7) . .
C18 C19 C20 C14 -179.5(5) . .
C11 C19 C20 C14 0.8(7) . .
C18 C19 C20 C15 0.3(7) . .
C11 C19 C20 C15 -179.3(5) . .
C13 C14 C20 C19 -2.3(8) . .
C13 C14 C20 C15 177.9(5) . .
C16 C15 C20 C19 0.5(9) . .
C16 C15 C20 C14 -179.7(6) . .
C3 C2 S1 O2 56.5(4) . .
C1 C2 S1 O2 -119.6(4) . .
C3 C2 S1 O1 179.4(4) . .
C1 C2 S1 O1 3.3(5) . .
C3 C2 S1 O3 -61.7(4) . .
C1 C2 S1 O3 122.2(4) . .
C3 C2 S1 K2 -117.6(4) . .
C1 C2 S1 K2 66.3(4) . .
C3 C2 S1 K3 -32.3(5) . 1_455
C1 C2 S1 K3 151.6(3) . 1_455
O2 S1 O1 K2 -142.5(2) . .
O3 S1 O1 K2 -14.3(2) . .
C2 S1 O1 K2 101.32(19) . .
K3 S1 O1 K2 -51.86(16) 1_455 .
O2 S1 O3 K2 144.9(2) . .
O1 S1 O3 K2 15.4(2) . .
C2 S1 O3 K2 -102.5(2) . .
K3 S1 O3 K2 119.7(3) 1_455 .
O2 S1 O3 K3 25.2(4) . 1_455
O1 S1 O3 K3 -104.3(3) . 1_455
C2 S1 O3 K3 137.8(3) . 1_455
K2 S1 O3 K3 -119.7(3) . 1_455
C11 C12 S2 O5 -58.7(4) . .
C13 C12 S2 O5 119.6(4) . .
C11 C12 S2 O6 61.7(4) . .
C13 C12 S2 O6 -119.9(4) . .
C11 C12 S2 O4 -178.7(3) . .
C13 C12 S2 O4 -0.4(4) . .
C11 C12 S2 K2 87.4(3) . .
C13 C12 S2 K2 -94.3(4) . .
C11 C12 S2 K1 153.4(3) . .
C13 C12 S2 K1 -28.2(4) . .
O5 S2 O4 K1 151.2(3) . .
O6 S2 O4 K1 23.4(4) . .
C12 S2 O4 K1 -93.1(3) . .
K2 S2 O4 K1 -7.3(3) . .
O5 S2 O6 K2 166.7(2) . .
O4 S2 O6 K2 -65.3(3) . .
C12 S2 O6 K2 50.3(3) . .
K1 S2 O6 K2 -54.94(19) . .
C29 C21 C22 C23 0.4(7) . .
C31 C21 C22 C23 -178.1(4) . .
C29 C21 C22 S3 179.0(3) . .
C31 C21 C22 S3 0.4(6) . .
C21 C22 C23 C24 0.5(8) . .
S3 C22 C23 C24 -178.2(4) . .
C22 C23 C24 C30 -0.6(8) . .
C30 C25 C26 C27 -4.6(10) . .
C25 C26 C27 C28 2.7(11) . .
C26 C27 C28 C29 -2.0(10) . .
C27 C28 C29 C30 3.3(8) . .
C27 C28 C29 C21 -178.1(5) . .
C22 C21 C29 C30 -1.1(6) . .
C31 C21 C29 C30 177.5(4) . .
C22 C21 C29 C28 -179.8(5) . .
C31 C21 C29 C28 -1.1(7) . .
C23 C24 C30 C29 -0.1(8) . .
C23 C24 C30 C25 -175.3(6) . .
C28 C29 C30 C24 179.6(5) . .
C21 C29 C30 C24 1.0(7) . .
C28 C29 C30 C25 -5.3(8) . .
C21 C29 C30 C25 176.1(5) . .
C26 C25 C30 C24 -178.9(6) . .
C26 C25 C30 C29 6.0(9) . .
C22 C21 C31 C32 -91.5(6) . .
C29 C21 C31 C32 90.0(5) . .
C22 C21 C31 C39 90.3(5) . .
C29 C21 C31 C39 -88.2(5) . .
C39 C31 C32 C33 -1.0(7) . .
C21 C31 C32 C33 -179.2(4) . .
C39 C31 C32 S4 178.7(4) . .
C21 C31 C32 S4 0.5(6) . .
C31 C32 C33 C34 1.7(8) . .
S4 C32 C33 C34 -178.1(5) . .
C32 C33 C34 C40 -0.4(9) . .
C40 C35 C36 C37 3.2(13) . .
C35 C36 C37 C38 -1.8(13) . .
C36 C37 C38 C39 -0.8(11) . .
C37 C38 C39 C40 2.0(9) . .
C37 C38 C39 C31 -179.9(6) . .
C32 C31 C39 C38 -178.9(5) . .
C21 C31 C39 C38 -0.6(7) . .
C32 C31 C39 C40 -0.8(7) . .
C21 C31 C39 C40 177.5(4) . .
C33 C34 C40 C35 179.5(7) . .
C33 C34 C40 C39 -1.4(9) . .
C36 C35 C40 C34 177.1(7) . .
C36 C35 C40 C39 -2.0(11) . .
C38 C39 C40 C34 -179.9(5) . .
C31 C39 C40 C34 2.0(8) . .
C38 C39 C40 C35 -0.7(9) . .
C31 C39 C40 C35 -178.9(6) . .
C21 C22 S3 O8 130.7(4) . .
C23 C22 S3 O8 -50.6(4) . .
C21 C22 S3 O9 13.8(4) . .
C23 C22 S3 O9 -167.5(4) . .
C21 C22 S3 O7 -108.0(4) . .
C23 C22 S3 O7 70.6(4) . .
C21 C22 S3 K1 71.0(4) . .
C23 C22 S3 K1 -110.3(3) . .
C21 C22 S3 K2 153.7(3) . .
C23 C22 S3 K2 -27.6(4) . .
O9 S3 O8 K2 -114.0(3) . .
O7 S3 O8 K2 15.3(4) . .
C22 S3 O8 K2 130.0(3) . .
K1 S3 O8 K2 -125.7(4) . .
O9 S3 O8 K1 11.7(2) . .
O7 S3 O8 K1 141.0(2) . .
C22 S3 O8 K1 -104.35(18) . .
K2 S3 O8 K1 125.7(4) . .
O8 S3 O9 K1 -12.2(2) . .
O7 S3 O9 K1 -142.34(19) . .
C22 S3 O9 K1 100.75(19) . .
K2 S3 O9 K1 -39.65(19) . .
C31 C32 S4 O12 -64.3(6) . .
C33 C32 S4 O12 115.5(6) . .
C31 C32 S4 O14 116.6(6) . .
C33 C32 S4 O14 -63.7(6) . .
C31 C32 S4 O11 58.9(5) . .
C33 C32 S4 O11 -121.3(5) . .
C31 C32 S4 O13 -125.1(5) . .
C33 C32 S4 O13 54.7(6) . .
C31 C32 S4 O10 176.3(5) . .
C33 C32 S4 O10 -4.0(5) . .
C31 C32 S4 O15 -4.9(7) . .
C33 C32 S4 O15 174.9(6) . .
C31 C32 S4 K3 143.0(3) . .
C33 C32 S4 K3 -37.2(4) . .
C31 C32 S4 K1 82.3(4) . .
C33 C32 S4 K1 -98.0(4) . .
O12 S4 O10 K3 122.2(5) . .
O14 S4 O10 K3 -28.3(5) . .
O11 S4 O10 K3 -12.9(6) . .
O13 S4 O10 K3 132.1(7) . .
O15 S4 O10 K3 54.4(11) . .
C32 S4 O10 K3 -127.5(4) . .
K1 S4 O10 K3 -35.2(4) . .
O12 S4 O11 K1 171.5(5) . .
O14 S4 O11 K1 -38.8(6) . .
O13 S4 O11 K1 -114.5(9) . .
O10 S4 O11 K1 -54.6(6) . .
O15 S4 O11 K1 162.4(7) . .
C32 S4 O11 K1 58.6(6) . .
K3 S4 O11 K1 -62.3(5) . .
O12 S4 O11 K3 -126.2(4) . .
O14 S4 O11 K3 23.5(4) . .
O13 S4 O11 K3 -52.2(9) . .
O10 S4 O11 K3 7.7(3) . .
O15 S4 O11 K3 -135.3(4) . .
C32 S4 O11 K3 120.89(17) . .
K1 S4 O11 K3 62.3(5) . .
O12 S4 O14 K3 -46.9(17) . .
O11 S4 O14 K3 -128.8(9) . .
O13 S4 O14 K3 16.2(10) . .
O10 S4 O14 K3 33.6(6) . .
O15 S4 O14 K3 -108.9(8) . .
C32 S4 O14 K3 131.3(7) . .
K1 S4 O14 K3 -157.9(12) . .
O12 S4 O14 K1 111.0(11) . .
O11 S4 O14 K1 29.2(5) . .
O13 S4 O14 K1 174.1(5) . .
O10 S4 O14 K1 -168.4(8) . .
O15 S4 O14 K1 49.1(7) . .
C32 S4 O14 K1 -70.8(6) . .
K3 S4 O14 K1 157.9(12) . .
C49 C41 C42 C43 -2.5(6) . .
C51 C41 C42 C43 177.0(4) . .
C49 C41 C42 S5 179.3(3) . .
C51 C41 C42 S5 -1.2(6) . .
C41 C42 C43 C44 3.4(7) . .
S5 C42 C43 C44 -178.3(4) . .
C42 C43 C44 C50 -3.1(8) . .
C50 C45 C46 C47 3.3(8) . .
C45 C46 C47 C48 -1.1(8) . .
C46 C47 C48 C49 -1.6(8) . .
C42 C41 C49 C50 1.3(6) . .
C51 C41 C49 C50 -178.3(4) . .
C42 C41 C49 C48 -178.2(4) . .
C51 C41 C49 C48 2.2(6) . .
C47 C48 C49 C50 2.0(7) . .
C47 C48 C49 C41 -178.5(5) . .
C43 C44 C50 C49 1.9(7) . .
C43 C44 C50 C45 -179.7(5) . .
C41 C49 C50 C44 -1.0(6) . .
C48 C49 C50 C44 178.5(5) . .
C41 C49 C50 C45 -179.4(4) . .
C48 C49 C50 C45 0.1(6) . .
C46 C45 C50 C44 178.8(5) . .
C46 C45 C50 C49 -2.9(7) . .
C42 C41 C51 C52 -92.2(5) . .
C49 C41 C51 C52 87.3(5) . .
C42 C41 C51 C59 94.2(5) . .
C49 C41 C51 C59 -86.3(5) . .
C59 C51 C52 C53 0.8(6) . .
C41 C51 C52 C53 -172.8(4) . .
C59 C51 C52 S6 179.5(3) . .
C41 C51 C52 S6 5.9(6) . .
C51 C52 C53 C54 0.6(8) . .
S6 C52 C53 C54 -178.2(5) . .
C52 C53 C54 C60 -1.6(9) . .
C60 C55 C56 C57 -2.7(11) . .
C55 C56 C57 C58 2.7(11) . .
C56 C57 C58 C59 -1.9(9) . .
C57 C58 C59 C60 1.3(8) . .
C57 C58 C59 C51 -176.9(5) . .
C52 C51 C59 C60 -1.3(6) . .
C41 C51 C59 C60 172.6(4) . .
C52 C51 C59 C58 176.8(4) . .
C41 C51 C59 C58 -9.3(6) . .
C58 C59 C60 C54 -177.7(5) . .
C51 C59 C60 C54 0.4(7) . .
C58 C59 C60 C55 -1.2(7) . .
C51 C59 C60 C55 176.9(5) . .
C53 C54 C60 C59 1.0(8) . .
C53 C54 C60 C55 -175.5(6) . .
C56 C55 C60 C59 2.0(10) . .
C56 C55 C60 C54 178.4(7) . .
C41 C42 S5 O16 60.4(4) . .
C43 C42 S5 O16 -117.9(4) . .
C41 C42 S5 O17 -57.1(4) . .
C43 C42 S5 O17 124.6(4) . .
C41 C42 S5 O18 -178.0(3) . .
C43 C42 S5 O18 3.7(4) . .
C41 C42 S5 K2 151.7(3) . .
C43 C42 S5 K2 -26.6(5) . .
C41 C42 S5 K1 81.4(3) . .
C43 C42 S5 K1 -96.9(3) . .
O17 S5 O16 K1 -175.2(3) . .
O18 S5 O16 K1 -46.5(4) . .
C42 S5 O16 K1 70.7(4) . .
K2 S5 O16 K1 -67.1(3) . .
O17 S5 O16 K2 -108.03(18) . .
O18 S5 O16 K2 20.7(2) . .
C42 S5 O16 K2 137.81(17) . .
K1 S5 O16 K2 67.1(3) . .
O16 S5 O18 K2 -31.8(3) . .
O17 S5 O18 K2 95.1(3) . .
C42 S5 O18 K2 -149.7(2) . .
K1 S5 O18 K2 -47.7(2) . .
C51 C52 S6 O21 0.3(5) . .
C53 C52 S6 O21 179.0(4) . .
C51 C52 S6 O20 -121.8(4) . .
C53 C52 S6 O20 56.9(4) . .
C51 C52 S6 O19 121.2(4) . .
C53 C52 S6 O19 -60.0(4) . .
C51 C52 S6 K1 74.3(4) . .
C53 C52 S6 K1 -106.9(3) . .
C51 C52 S6 K3 145.2(3) . .
C53 C52 S6 K3 -36.0(4) . .
O21 S6 O19 K1 16.9(3) . .
O20 S6 O19 K1 147.4(2) . .
C52 S6 O19 K1 -101.9(2) . .
K3 S6 O19 K1 122.1(5) . .
O21 S6 O19 K3 -105.2(4) . .
O20 S6 O19 K3 25.4(5) . .
C52 S6 O19 K3 136.1(3) . .
K1 S6 O19 K3 -122.1(5) . .
O20 S6 O21 K1 -142.0(2) . .
O19 S6 O21 K1 -12.7(2) . .
C52 S6 O21 K1 102.87(18) . .
K3 S6 O21 K1 -44.60(14) . .
N1 C61 C62 C63 6.9(11) . .
C61 C62 C63 C64 -5.8(10) . .
C62 C63 C64 C65 0.9(10) . .
C63 C64 C65 N1 3.4(12) . .
N2 C66 C67 C68 0.4(9) . .
C66 C67 C68 C69 -1.4(10) . .
C67 C68 C69 C70 0.7(10) . .
C68 C69 C70 N2 1.1(10) . .
S5 O16 K1 O11 91.7(12) . .
K2 O16 K1 O11 27.3(12) . .
S5 O16 K1 O4 132.3(3) . .
K2 O16 K1 O4 67.88(11) . .
S5 O16 K1 O19 -128.6(3) . .
K2 O16 K1 O19 167.01(13) . .
S5 O16 K1 O14 -124.7(6) . .
K2 O16 K1 O14 170.9(6) . .
S5 O16 K1 O9 -7.4(4) . .
K2 O16 K1 O9 -71.83(12) . .
S5 O16 K1 O8 46.1(3) . .
K2 O16 K1 O8 -18.32(11) . .
S5 O16 K1 O21 -77.4(3) . .
K2 O16 K1 O21 -141.84(11) . .
S5 O16 K1 S3 20.6(3) . .
K2 O16 K1 S3 -43.80(8) . .
S5 O16 K1 S6 -105.1(3) . .
K2 O16 K1 S6 -169.45(9) . .
S5 O16 K1 S4 -71.5(10) . .
K2 O16 K1 S4 -135.9(9) . .
K2 O16 K1 S5 -64.4(3) . .
S4 O11 K1 O16 -172.6(8) . .
K3 O11 K1 O16 124.9(12) . .
S4 O11 K1 O4 146.6(6) . .
K3 O11 K1 O4 84.16(12) . .
S4 O11 K1 O19 48.6(6) . .
K3 O11 K1 O19 -13.82(16) . .
S4 O11 K1 O14 34.2(5) . .
K3 O11 K1 O14 -28.3(4) . .
S4 O11 K1 O9 -71.7(5) . .
K3 O11 K1 O9 -134.14(14) . .
S4 O11 K1 O8 -127.1(6) . .
K3 O11 K1 O8 170.45(13) . .
S4 O11 K1 O21 -4.3(6) . .
K3 O11 K1 O21 -66.72(17) . .
S4 O11 K1 S3 -100.0(5) . .
K3 O11 K1 S3 -162.50(12) . .
S4 O11 K1 S6 25.2(6) . .
K3 O11 K1 S6 -37.27(16) . .
K3 O11 K1 S4 -62.5(5) . .
S4 O11 K1 S5 -115.9(7) . .
K3 O11 K1 S5 -178.3(5) . .
S2 O4 K1 O16 -50.0(3) . .
S2 O4 K1 O11 123.7(4) . .
S2 O4 K1 O19 -134.1(3) . .
S2 O4 K1 O14 153.2(4) . .
S2 O4 K1 O9 55.4(4) . .
S2 O4 K1 O8 36.3(3) . .
S2 O4 K1 O21 -105.3(3) . .
S2 O4 K1 S3 47.6(4) . .
S2 O4 K1 S6 -119.6(3) . .
S2 O4 K1 S4 133.0(3) . .
S2 O4 K1 S5 -39.9(3) . .
S6 O19 K1 O16 63.0(2) . .
K3 O19 K1 O16 -155.02(16) . .
S6 O19 K1 O11 -123.4(3) . .
K3 O19 K1 O11 18.7(2) . .
S6 O19 K1 O4 149.8(2) . .
K3 O19 K1 O4 -68.22(17) . .
S6 O19 K1 O14 -115.4(3) . .
K3 O19 K1 O14 26.6(2) . .
S6 O19 K1 O9 -37.6(3) . .
K3 O19 K1 O9 104.46(17) . .
S6 O19 K1 O8 33.1(10) . .
K3 O19 K1 O8 175.1(8) . .
S6 O19 K1 O21 -9.36(17) . .
K3 O19 K1 O21 132.7(2) . .
S6 O19 K1 S3 -33.4(4) . .
K3 O19 K1 S3 108.7(2) . .
K3 O19 K1 S6 142.0(3) . .
S6 O19 K1 S4 -110.9(2) . .
K3 O19 K1 S4 31.12(13) . .
S6 O19 K1 S5 52.3(2) . .
K3 O19 K1 S5 -165.67(12) . .
S4 O14 K1 O16 162.7(3) . .
K3 O14 K1 O16 -33.8(8) . .
S4 O14 K1 O11 -28.1(5) . .
K3 O14 K1 O11 135.4(7) . .
S4 O14 K1 O4 -96.2(6) . .
K3 O14 K1 O4 67.3(3) . .
S4 O14 K1 O19 166.8(7) . .
K3 O14 K1 O19 -29.7(3) . .
S4 O14 K1 O9 43.2(6) . .
K3 O14 K1 O9 -153.3(3) . .
S4 O14 K1 O8 -6.9(7) . .
K3 O14 K1 O8 156.6(2) . .
S4 O14 K1 O21 118.2(6) . .
K3 O14 K1 O21 -78.3(3) . .
S4 O14 K1 S3 17.9(6) . .
K3 O14 K1 S3 -178.6(3) . .
S4 O14 K1 S6 143.8(6) . .
K3 O14 K1 S6 -52.7(3) . .
K3 O14 K1 S4 163.5(9) . .
S4 O14 K1 S5 126.6(6) . .
K3 O14 K1 S5 -69.9(7) . .
S3 O9 K1 O16 84.60(19) . .
S3 O9 K1 O11 -85.8(2) . .
S3 O9 K1 O4 -15.6(3) . .
S3 O9 K1 O19 175.42(16) . .
S3 O9 K1 O14 -116.3(3) . .
S3 O9 K1 O8 7.75(15) . .
S3 O9 K1 O21 153.0(2) . .
S3 O9 K1 S6 159.94(15) . .
S3 O9 K1 S4 -102.21(17) . .
S3 O9 K1 S5 82.85(16) . .
S3 O8 K1 O16 -114.91(18) . .
K2 O8 K1 O16 29.42(17) . .
S3 O8 K1 O11 71.9(2) . .
K2 O8 K1 O11 -143.7(2) . .
S3 O8 K1 O4 157.15(19) . .
K2 O8 K1 O4 -58.52(17) . .
S3 O8 K1 O19 -85.1(8) . .
K2 O8 K1 O19 59.2(9) . .
S3 O8 K1 O14 60.9(3) . .
K2 O8 K1 O14 -154.7(3) . .
S3 O8 K1 O9 -7.71(15) . .
K2 O8 K1 O9 136.6(2) . .
S3 O8 K1 O21 -47.4(2) . .
K2 O8 K1 O21 96.90(18) . .
K2 O8 K1 S3 144.3(3) . .
S3 O8 K1 S6 -60.9(3) . .
K2 O8 K1 S6 83.4(2) . .
S3 O8 K1 S4 58.56(17) . .
K2 O8 K1 S4 -157.11(14) . .
S3 O8 K1 S5 -104.85(17) . .
K2 O8 K1 S5 39.48(14) . .
S6 O21 K1 O16 -87.83(17) . .
S6 O21 K1 O11 94.2(2) . .
S6 O21 K1 O4 -28.6(3) . .
S6 O21 K1 O19 9.05(15) . .
S6 O21 K1 O14 75.1(2) . .
S6 O21 K1 O9 164.41(19) . .
S6 O21 K1 O8 -162.56(16) . .
S6 O21 K1 S3 176.88(14) . .
S6 O21 K1 S4 92.94(15) . .
S6 O21 K1 S5 -102.00(15) . .
O8 S3 K1 O16 66.0(2) . .
O9 S3 K1 O16 -100.3(2) . .
O7 S3 K1 O16 -21.3(3) . .
C22 S3 K1 O16 160.30(18) . .
K2 S3 K1 O16 44.01(10) . .
O8 S3 K1 O11 -104.8(2) . .
O9 S3 K1 O11 88.9(2) . .
O7 S3 K1 O11 167.9(3) . .
C22 S3 K1 O11 -10.5(2) . .
K2 S3 K1 O11 -126.77(17) . .
O8 S3 K1 O4 -24.7(2) . .
O9 S3 K1 O4 169.0(2) . .
O7 S3 K1 O4 -112.0(3) . .
C22 S3 K1 O4 69.62(19) . .
K2 S3 K1 O4 -46.66(11) . .
O8 S3 K1 O19 158.7(3) . .
O9 S3 K1 O19 -7.7(3) . .
O7 S3 K1 O19 71.3(4) . .
C22 S3 K1 O19 -107.1(3) . .
K2 S3 K1 O19 136.7(2) . .
O8 S3 K1 O14 -127.5(3) . .
O9 S3 K1 O14 66.2(3) . .
O7 S3 K1 O14 145.2(4) . .
C22 S3 K1 O14 -33.2(3) . .
K2 S3 K1 O14 -149.5(2) . .
O8 S3 K1 O9 166.3(3) . .
O7 S3 K1 O9 79.0(4) . .
C22 S3 K1 O9 -99.4(2) . .
K2 S3 K1 O9 144.32(19) . .
O9 S3 K1 O8 -166.3(3) . .
O7 S3 K1 O8 -87.4(4) . .
C22 S3 K1 O8 94.3(2) . .
K2 S3 K1 O8 -22.00(18) . .
O8 S3 K1 O21 139.8(2) . .
O9 S3 K1 O21 -26.48(19) . .
O7 S3 K1 O21 52.5(3) . .
C22 S3 K1 O21 -125.87(17) . .
K2 S3 K1 O21 117.85(9) . .
O8 S3 K1 S6 141.6(2) . .
O9 S3 K1 S6 -24.75(19) . .
O7 S3 K1 S6 54.2(3) . .
C22 S3 K1 S6 -124.15(16) . .
K2 S3 K1 S6 119.57(8) . .
O8 S3 K1 S4 -121.36(18) . .
O9 S3 K1 S4 72.31(18) . .
O7 S3 K1 S4 151.3(3) . .
C22 S3 K1 S4 -27.08(16) . .
K2 S3 K1 S4 -143.36(5) . .
O8 S3 K1 S5 70.80(18) . .
O9 S3 K1 S5 -95.53(18) . .
O7 S3 K1 S5 -16.6(3) . .
C22 S3 K1 S5 165.08(15) . .
K2 S3 K1 S5 48.80(5) . .
O21 S6 K1 O16 84.07(18) . .
O20 S6 K1 O16 -172.5(3) . .
O19 S6 K1 O16 -112.5(2) . .
C52 S6 K1 O16 -20.55(18) . .
K3 S6 K1 O16 -139.79(11) . .
O21 S6 K1 O11 -99.0(2) . .
O20 S6 K1 O11 4.4(4) . .
O19 S6 K1 O11 64.5(3) . .
C52 S6 K1 O11 156.4(2) . .
K3 S6 K1 O11 37.17(18) . .
O21 S6 K1 O4 161.3(2) . .
O20 S6 K1 O4 -95.3(4) . .
O19 S6 K1 O4 -35.2(3) . .
C52 S6 K1 O4 56.7(2) . .
K3 S6 K1 O4 -62.52(12) . .
O21 S6 K1 O19 -163.4(3) . .
O20 S6 K1 O19 -60.0(4) . .
C52 S6 K1 O19 92.0(3) . .
K3 S6 K1 O19 -27.3(2) . .
O21 S6 K1 O14 -103.7(3) . .
O20 S6 K1 O14 -0.3(4) . .
O19 S6 K1 O14 59.7(3) . .
C52 S6 K1 O14 151.7(3) . .
K3 S6 K1 O14 32.4(2) . .
O21 S6 K1 O9 -15.30(18) . .
O20 S6 K1 O9 88.1(3) . .
O19 S6 K1 O9 148.1(3) . .
C52 S6 K1 O9 -119.92(18) . .
K3 S6 K1 O9 120.84(11) . .
O21 S6 K1 O8 26.8(2) . .
O20 S6 K1 O8 130.2(4) . .
O19 S6 K1 O8 -169.8(3) . .
C52 S6 K1 O8 -77.8(2) . .
K3 S6 K1 O8 162.96(19) . .
O20 S6 K1 O21 103.4(4) . .
O19 S6 K1 O21 163.4(3) . .
C52 S6 K1 O21 -104.6(2) . .
K3 S6 K1 O21 136.14(16) . .
O21 S6 K1 S3 -3.82(17) . .
O20 S6 K1 S3 99.6(3) . .
O19 S6 K1 S3 159.6(2) . .
C52 S6 K1 S3 -108.44(17) . .
K3 S6 K1 S3 132.32(9) . .
O21 S6 K1 S4 -91.83(16) . .
O20 S6 K1 S4 11.6(3) . .
O19 S6 K1 S4 71.6(2) . .
C52 S6 K1 S4 163.55(16) . .
K3 S6 K1 S4 44.31(5) . .
O21 S6 K1 S5 70.57(16) . .
O20 S6 K1 S5 174.0(3) . .
O19 S6 K1 S5 -126.0(2) . .
C52 S6 K1 S5 -34.05(16) . .
K3 S6 K1 S5 -153.29(6) . .
O12 S4 K1 O16 157.4(10) . .
O14 S4 K1 O16 -69.2(11) . .
O11 S4 K1 O16 170.4(11) . .
O13 S4 K1 O16 -79.6(12) . .
O10 S4 K1 O16 -59.5(9) . .
O15 S4 K1 O16 155.1(10) . .
C32 S4 K1 O16 45.2(9) . .
K3 S4 K1 O16 -81.1(9) . .
O12 S4 K1 O11 -13.0(8) . .
O14 S4 K1 O11 120.4(8) . .
O13 S4 K1 O11 110.1(9) . .
O10 S4 K1 O11 130.2(6) . .
O15 S4 K1 O11 -15.2(7) . .
C32 S4 K1 O11 -125.2(6) . .
K3 S4 K1 O11 108.5(6) . .
O12 S4 K1 O4 -46.7(5) . .
O14 S4 K1 O4 86.7(6) . .
O11 S4 K1 O4 -33.7(6) . .
O13 S4 K1 O4 76.4(7) . .
O10 S4 K1 O4 96.5(3) . .
O15 S4 K1 O4 -48.9(3) . .
C32 S4 K1 O4 -158.88(17) . .
K3 S4 K1 O4 74.84(10) . .
O12 S4 K1 O19 -145.9(5) . .
O14 S4 K1 O19 -12.5(6) . .
O11 S4 K1 O19 -132.9(6) . .
O13 S4 K1 O19 -22.8(7) . .
O10 S4 K1 O19 -2.8(3) . .
O15 S4 K1 O19 -148.1(3) . .
C32 S4 K1 O19 101.91(18) . .
K3 S4 K1 O19 -24.37(11) . .
O12 S4 K1 O14 -133.4(8) . .
O11 S4 K1 O14 -120.4(8) . .
O13 S4 K1 O14 -10.3(9) . .
O10 S4 K1 O14 9.8(7) . .
O15 S4 K1 O14 -135.6(7) . .
C32 S4 K1 O14 114.4(7) . .
K3 S4 K1 O14 -11.9(6) . .
O12 S4 K1 O9 91.7(5) . .
O14 S4 K1 O9 -134.9(6) . .
O11 S4 K1 O9 104.7(6) . .
O13 S4 K1 O9 -145.2(7) . .
O10 S4 K1 O9 -125.1(3) . .
O15 S4 K1 O9 89.5(3) . .
C32 S4 K1 O9 -20.45(17) . .
K3 S4 K1 O9 -146.73(10) . .
O12 S4 K1 O8 40.4(5) . .
O14 S4 K1 O8 173.8(6) . .
O11 S4 K1 O8 53.4(6) . .
O13 S4 K1 O8 163.5(7) . .
O10 S4 K1 O8 -176.4(3) . .
O15 S4 K1 O8 38.2(3) . .
C32 S4 K1 O8 -71.75(17) . .
K3 S4 K1 O8 161.97(11) . .
O12 S4 K1 O21 163.1(5) . .
O14 S4 K1 O21 -63.5(6) . .
O11 S4 K1 O21 176.1(6) . .
O13 S4 K1 O21 -73.8(7) . .
O10 S4 K1 O21 -53.7(3) . .
O15 S4 K1 O21 160.9(3) . .
C32 S4 K1 O21 50.95(17) . .
K3 S4 K1 O21 -75.32(10) . .
O12 S4 K1 S3 64.3(5) . .
O14 S4 K1 S3 -162.3(6) . .
O11 S4 K1 S3 77.3(6) . .
O13 S4 K1 S3 -172.7(7) . .
O10 S4 K1 S3 -152.6(3) . .
O15 S4 K1 S3 62.0(3) . .
C32 S4 K1 S3 -47.91(15) . .
K3 S4 K1 S3 -174.19(6) . .
O12 S4 K1 S6 -170.0(5) . .
O14 S4 K1 S6 -36.6(6) . .
O11 S4 K1 S6 -157.0(6) . .
O13 S4 K1 S6 -46.9(7) . .
O10 S4 K1 S6 -26.9(3) . .
O15 S4 K1 S6 -172.2(3) . .
C32 S4 K1 S6 77.80(15) . .
K3 S4 K1 S6 -48.47(6) . .
O12 S4 K1 S5 108.9(6) . .
O14 S4 K1 S5 -117.7(7) . .
O11 S4 K1 S5 121.9(6) . .
O13 S4 K1 S5 -128.1(7) . .
O10 S4 K1 S5 -108.0(3) . .
O15 S4 K1 S5 106.6(4) . .
C32 S4 K1 S5 -3.3(3) . .
K3 S4 K1 S5 -129.6(2) . .
O17 S5 K1 O16 6.1(4) . .
O18 S5 K1 O16 137.8(4) . .
C42 S5 K1 O16 -114.2(4) . .
K2 S5 K1 O16 106.8(3) . .
O16 S5 K1 O11 -143.9(7) . .
O17 S5 K1 O11 -137.8(6) . .
O18 S5 K1 O11 -6.1(6) . .
C42 S5 K1 O11 101.8(6) . .
K2 S5 K1 O11 -37.1(6) . .
O16 S5 K1 O4 -48.1(3) . .
O17 S5 K1 O4 -42.0(2) . .
O18 S5 K1 O4 89.67(19) . .
C42 S5 K1 O4 -162.37(18) . .
K2 S5 K1 O4 58.71(10) . .
O16 S5 K1 O19 51.2(4) . .
O17 S5 K1 O19 57.3(2) . .
O18 S5 K1 O19 -171.02(19) . .
C42 S5 K1 O19 -63.06(18) . .
K2 S5 K1 O19 158.02(12) . .
O16 S5 K1 O14 89.1(7) . .
O17 S5 K1 O14 95.2(6) . .
O18 S5 K1 O14 -133.1(6) . .
C42 S5 K1 O14 -25.2(6) . .
K2 S5 K1 O14 -164.1(6) . .
O16 S5 K1 O9 172.7(4) . .
O17 S5 K1 O9 178.8(2) . .
O18 S5 K1 O9 -49.48(19) . .
C42 S5 K1 O9 58.47(17) . .
K2 S5 K1 O9 -80.45(10) . .
O16 S5 K1 O8 -132.4(4) . .
O17 S5 K1 O8 -126.3(2) . .
O18 S5 K1 O8 5.37(19) . .
C42 S5 K1 O8 113.33(18) . .
K2 S5 K1 O8 -25.59(10) . .
O16 S5 K1 O21 98.1(3) . .
O17 S5 K1 O21 104.2(2) . .
O18 S5 K1 O21 -124.15(18) . .
C42 S5 K1 O21 -16.19(17) . .
K2 S5 K1 O21 -155.11(10) . .
O16 S5 K1 S3 -159.5(3) . .
O17 S5 K1 S3 -153.4(2) . .
O18 S5 K1 S3 -21.73(17) . .
C42 S5 K1 S3 86.23(16) . .
K2 S5 K1 S3 -52.69(5) . .
O16 S5 K1 S6 71.6(3) . .
O17 S5 K1 S6 77.7(2) . .
O18 S5 K1 S6 -150.62(17) . .
C42 S5 K1 S6 -42.66(15) . .
K2 S5 K1 S6 178.42(6) . .
O16 S5 K1 S4 156.2(4) . .
O17 S5 K1 S4 162.3(3) . .
O18 S5 K1 S4 -66.0(3) . .
C42 S5 K1 S4 41.9(3) . .
K2 S5 K1 S4 -97.0(2) . .
S3 O8 K2 O24 -34.1(4) . .
K1 O8 K2 O24 -155.0(2) . .
S3 O8 K2 O6 161.2(3) . .
K1 O8 K2 O6 40.30(18) . .
S3 O8 K2 O3 -108.8(5) . .
K1 O8 K2 O3 130.3(4) . .
S3 O8 K2 O18 57.9(4) . .
K1 O8 K2 O18 -62.97(17) . .
S3 O8 K2 O1 -111.6(3) . .
K1 O8 K2 O1 127.54(15) . .
S3 O8 K2 S1 -116.7(3) . .
K1 O8 K2 S1 122.44(15) . .
S3 O8 K2 O16 100.2(4) . .
K1 O8 K2 O16 -20.71(12) . .
S3 O8 K2 S5 80.2(3) . .
K1 O8 K2 S5 -40.63(14) . .
S3 O8 K2 S2 170.4(4) . .
K1 O8 K2 S2 49.49(13) . .
K1 O8 K2 S3 -120.9(4) . .
S3 O8 K2 K3 -24.7(5) . 1_455
K1 O8 K2 K3 -145.52(16) . 1_455
S2 O6 K2 O8 27.5(3) . .
S2 O6 K2 O24 -61.4(7) . .
S2 O6 K2 O3 -129.7(2) . .
S2 O6 K2 O18 117.2(2) . .
S2 O6 K2 O1 -72.9(2) . .
S2 O6 K2 S1 -101.1(2) . .
S2 O6 K2 O16 90.5(2) . .
S2 O6 K2 S5 110.1(2) . .
S2 O6 K2 S3 33.1(2) . .
S2 O6 K2 K3 -149.24(19) . 1_455
S1 O3 K2 O8 -12.9(5) . .
K3 O3 K2 O8 118.8(4) 1_455 .
S1 O3 K2 O24 -86.2(3) . .
K3 O3 K2 O24 45.5(2) 1_455 .
S1 O3 K2 O6 79.8(2) . .
K3 O3 K2 O6 -148.61(16) 1_455 .
S1 O3 K2 O18 -178.31(18) . .
K3 O3 K2 O18 -46.7(2) 1_455 .
S1 O3 K2 O1 -9.58(16) . .
K3 O3 K2 O1 122.1(2) 1_455 .
K3 O3 K2 S1 131.6(3) 1_455 .
S1 O3 K2 O16 130.73(18) . .
K3 O3 K2 O16 -97.64(19) 1_455 .
S1 O3 K2 S5 156.89(15) . .
K3 O3 K2 S5 -71.48(18) 1_455 .
S1 O3 K2 S2 64.51(19) . .
K3 O3 K2 S2 -163.86(13) 1_455 .
S1 O3 K2 S3 -55.6(4) . .
K3 O3 K2 S3 76.0(3) 1_455 .
S1 O3 K2 K3 -131.6(3) . 1_455
S5 O18 K2 O8 78.0(3) . .
S5 O18 K2 O24 161.2(3) . .
S5 O18 K2 O6 -18.4(3) . .
S5 O18 K2 O3 -107.5(2) . .
S5 O18 K2 O1 -151.0(5) . .
S5 O18 K2 S1 -108.8(2) . .
S5 O18 K2 O16 16.75(16) . .
S5 O18 K2 S2 0.6(3) . .
S5 O18 K2 S3 92.0(2) . .
S5 O18 K2 K3 -132.7(2) . 1_455
S1 O1 K2 O8 -171.74(17) . .
S1 O1 K2 O24 107.4(2) . .
S1 O1 K2 O6 -75.66(17) . .
S1 O1 K2 O3 9.54(15) . .
S1 O1 K2 O18 58.5(7) . .
S1 O1 K2 O16 -105.1(2) . .
S1 O1 K2 S5 -61.9(6) . .
S1 O1 K2 S2 -94.89(15) . .
S1 O1 K2 S3 172.55(14) . .
S1 O1 K2 K3 39.83(14) . 1_455
O2 S1 K2 O8 99.5(4) . .
O1 S1 K2 O8 10.5(2) . .
O3 S1 K2 O8 173.7(3) . .
C2 S1 K2 O8 -90.9(2) . .
K3 S1 K2 O8 142.74(16) 1_455 .
O2 S1 K2 O24 19.4(4) . .
O1 S1 K2 O24 -69.6(2) . .
O3 S1 K2 O24 93.6(3) . .
C2 S1 K2 O24 -171.0(2) . .
K3 S1 K2 O24 62.65(17) 1_455 .
O2 S1 K2 O6 -170.3(4) . .
O1 S1 K2 O6 100.76(19) . .
O3 S1 K2 O6 -96.1(2) . .
C2 S1 K2 O6 -0.65(19) . .
K3 S1 K2 O6 -126.98(10) 1_455 .
O2 S1 K2 O3 -74.2(4) . .
O1 S1 K2 O3 -163.2(3) . .
C2 S1 K2 O3 95.4(3) . .
K3 S1 K2 O3 -30.9(2) 1_455 .
O2 S1 K2 O18 -71.7(5) . .
O1 S1 K2 O18 -160.6(3) . .
O3 S1 K2 O18 2.5(3) . .
C2 S1 K2 O18 97.9(3) . .
K3 S1 K2 O18 -28.4(2) 1_455 .
O2 S1 K2 O1 89.0(4) . .
O3 S1 K2 O1 163.2(3) . .
C2 S1 K2 O1 -101.4(2) . .
K3 S1 K2 O1 132.26(18) 1_455 .
O2 S1 K2 O16 -152.1(4) . .
O1 S1 K2 O16 118.9(2) . .
O3 S1 K2 O16 -77.9(2) . .
C2 S1 K2 O16 17.5(2) . .
K3 S1 K2 O16 -108.81(15) 1_455 .
O2 S1 K2 S5 -109.9(4) . .
O1 S1 K2 S5 161.1(2) . .
O3 S1 K2 S5 -35.7(2) . .
C2 S1 K2 S5 59.7(2) . .
K3 S1 K2 S5 -66.62(12) 1_455 .
O2 S1 K2 S2 170.1(4) . .
O1 S1 K2 S2 81.17(17) . .
O3 S1 K2 S2 -115.6(2) . .
C2 S1 K2 S2 -20.24(17) . .
K3 S1 K2 S2 -146.57(6) 1_455 .
O2 S1 K2 S3 78.9(4) . .
O1 S1 K2 S3 -10.07(18) . .
O3 S1 K2 S3 153.1(2) . .
C2 S1 K2 S3 -111.48(19) . .
K3 S1 K2 S3 122.18(10) 1_455 .
O2 S1 K2 K3 -43.3(4) . 1_455
O1 S1 K2 K3 -132.26(18) . 1_455
O3 S1 K2 K3 30.9(2) . 1_455
C2 S1 K2 K3 126.33(18) . 1_455
S5 O16 K2 O8 -125.23(18) . .
K1 O16 K2 O8 22.30(13) . .
S5 O16 K2 O24 -62.3(3) . .
K1 O16 K2 O24 85.3(2) . .
S5 O16 K2 O6 126.65(17) . .
K1 O16 K2 O6 -85.83(13) . .
S5 O16 K2 O3 69.0(2) . .
K1 O16 K2 O3 -143.49(16) . .
S5 O16 K2 O18 -15.56(16) . .
K1 O16 K2 O18 131.96(19) . .
S5 O16 K2 O1 159.0(2) . .
K1 O16 K2 O1 -53.4(3) . .
S5 O16 K2 S1 107.03(17) . .
K1 O16 K2 S1 -105.45(16) . .
K1 O16 K2 S5 147.5(2) . .
S5 O16 K2 S2 148.19(15) . .
K1 O16 K2 S2 -64.28(9) . .
S5 O16 K2 S3 -108.44(14) . .
K1 O16 K2 S3 39.09(9) . .
S5 O16 K2 K3 23.29(18) . 1_455
K1 O16 K2 K3 170.81(9) . 1_455
O16 S5 K2 O8 49.91(18) . .
O17 S5 K2 O8 157.1(2) . .
O18 S5 K2 O8 -100.4(3) . .
C42 S5 K2 O8 -52.7(2) . .
K1 S5 K2 O8 28.44(10) . .
O16 S5 K2 O24 129.8(2) . .
O17 S5 K2 O24 -123.0(2) . .
O18 S5 K2 O24 -20.5(3) . .
C42 S5 K2 O24 27.1(3) . .
K1 S5 K2 O24 108.30(17) . .
O16 S5 K2 O6 -47.81(16) . .
O17 S5 K2 O6 59.4(2) . .
O18 S5 K2 O6 161.9(3) . .
C42 S5 K2 O6 -150.5(2) . .
K1 S5 K2 O6 -69.28(9) . .
O16 S5 K2 O3 -126.14(19) . .
O17 S5 K2 O3 -18.9(2) . .
O18 S5 K2 O3 83.6(3) . .
C42 S5 K2 O3 131.2(2) . .
K1 S5 K2 O3 -147.60(13) . .
O16 S5 K2 O18 150.3(3) . .
O17 S5 K2 O18 -102.5(3) . .
C42 S5 K2 O18 47.6(3) . .
K1 S5 K2 O18 128.8(3) . .
O16 S5 K2 O1 -61.7(5) . .
O17 S5 K2 O1 45.5(6) . .
O18 S5 K2 O1 148.0(6) . .
C42 S5 K2 O1 -164.4(5) . .
K1 S5 K2 O1 -83.2(5) . .
O16 S5 K2 S1 -107.58(18) . .
O17 S5 K2 S1 -0.4(2) . .
O18 S5 K2 S1 102.2(3) . .
C42 S5 K2 S1 149.8(2) . .
K1 S5 K2 S1 -129.05(13) . .
O17 S5 K2 O16 107.2(2) . .
O18 S5 K2 O16 -150.3(3) . .
C42 S5 K2 O16 -102.6(3) . .
K1 S5 K2 O16 -21.47(14) . .
O16 S5 K2 S2 -29.20(14) . .
O17 S5 K2 S2 78.00(18) . .
O18 S5 K2 S2 -179.5(3) . .
C42 S5 K2 S2 -131.8(2) . .
K1 S5 K2 S2 -50.67(5) . .
O16 S5 K2 S3 66.09(14) . .
O17 S5 K2 S3 173.29(18) . .
O18 S5 K2 S3 -84.2(3) . .
C42 S5 K2 S3 -36.6(2) . .
K1 S5 K2 S3 44.63(4) . .
O16 S5 K2 K3 -160.82(15) . 1_455
O17 S5 K2 K3 -53.62(19) . 1_455
O18 S5 K2 K3 48.9(3) . 1_455
C42 S5 K2 K3 96.5(2) . 1_455
K1 S5 K2 K3 177.71(6) . 1_455
O5 S2 K2 O8 -173.9(3) . .
O6 S2 K2 O8 -152.2(3) . .
O4 S2 K2 O8 -30.01(19) . .
C12 S2 K2 O8 75.40(19) . .
K1 S2 K2 O8 -33.55(11) . .
O5 S2 K2 O24 131.0(4) . .
O6 S2 K2 O24 152.7(4) . .
O4 S2 K2 O24 -85.1(3) . .
C12 S2 K2 O24 20.3(3) . .
K1 S2 K2 O24 -88.6(3) . .
O5 S2 K2 O6 -21.8(3) . .
O4 S2 K2 O6 122.2(3) . .
C12 S2 K2 O6 -132.4(3) . .
K1 S2 K2 O6 118.6(2) . .
O5 S2 K2 O3 28.5(3) . .
O6 S2 K2 O3 50.3(2) . .
O4 S2 K2 O3 172.47(17) . .
C12 S2 K2 O3 -82.12(18) . .
K1 S2 K2 O3 168.94(11) . .
O5 S2 K2 O18 -90.4(3) . .
O6 S2 K2 O18 -68.6(3) . .
O4 S2 K2 O18 53.56(19) . .
C12 S2 K2 O18 158.97(19) . .
K1 S2 K2 O18 50.02(12) . .
O5 S2 K2 O1 83.1(3) . .
O6 S2 K2 O1 104.8(2) . .
O4 S2 K2 O1 -133.00(18) . .
C12 S2 K2 O1 -27.59(18) . .
K1 S2 K2 O1 -136.54(10) . .
O5 S2 K2 S1 54.3(3) . .
O6 S2 K2 S1 76.1(2) . .
O4 S2 K2 S1 -161.78(16) . .
C12 S2 K2 S1 -56.37(16) . .
K1 S2 K2 S1 -165.32(6) . .
O5 S2 K2 O16 -102.8(3) . .
O6 S2 K2 O16 -81.0(2) . .
O4 S2 K2 O16 41.15(16) . .
C12 S2 K2 O16 146.56(17) . .
K1 S2 K2 O16 37.61(7) . .
O5 S2 K2 S5 -90.1(3) . .
O6 S2 K2 S5 -68.4(2) . .
O4 S2 K2 S5 53.78(16) . .
C12 S2 K2 S5 159.19(16) . .
K1 S2 K2 S5 50.24(4) . .
O5 S2 K2 S3 -171.2(3) . .
O6 S2 K2 S3 -149.5(2) . .
O4 S2 K2 S3 -27.32(16) . .
C12 S2 K2 S3 78.09(16) . .
K1 S2 K2 S3 -30.86(5) . .
O5 S2 K2 K3 16.2(3) . 1_455
O6 S2 K2 K3 38.0(2) . 1_455
O4 S2 K2 K3 160.11(16) . 1_455
C12 S2 K2 K3 -94.48(17) . 1_455
K1 S2 K2 K3 156.57(9) . 1_455
O9 S3 K2 O8 77.5(4) . .
O7 S3 K2 O8 -166.2(4) . .
C22 S3 K2 O8 -58.7(4) . .
K1 S3 K2 O8 45.1(4) . .
O8 S3 K2 O24 143.6(4) . .
O9 S3 K2 O24 -138.9(3) . .
O7 S3 K2 O24 -22.5(2) . .
C22 S3 K2 O24 85.0(2) . .
K1 S3 K2 O24 -171.22(19) . .
O8 S3 K2 O6 -20.2(4) . .
O9 S3 K2 O6 57.2(2) . .
O7 S3 K2 O6 173.61(19) . .
C22 S3 K2 O6 -78.9(2) . .
K1 S3 K2 O6 24.91(11) . .
O8 S3 K2 O3 110.9(5) . .
O9 S3 K2 O3 -171.7(3) . .
O7 S3 K2 O3 -55.3(3) . .
C22 S3 K2 O3 52.2(3) . .
K1 S3 K2 O3 156.0(3) . .
O8 S3 K2 O18 -120.6(4) . .
O9 S3 K2 O18 -43.2(2) . .
O7 S3 K2 O18 73.23(19) . .
C22 S3 K2 O18 -179.27(19) . .
K1 S3 K2 O18 -75.47(10) . .
O8 S3 K2 O1 72.1(4) . .
O9 S3 K2 O1 149.6(2) . .
O7 S3 K2 O1 -94.05(19) . .
C22 S3 K2 O1 13.4(2) . .
K1 S3 K2 O1 117.25(11) . .
O8 S3 K2 S1 77.1(4) . .
O9 S3 K2 S1 154.58(19) . .
O7 S3 K2 S1 -89.03(19) . .
C22 S3 K2 S1 18.5(2) . .
K1 S3 K2 S1 122.27(10) . .
O8 S3 K2 O16 -74.2(4) . .
O9 S3 K2 O16 3.3(2) . .
O7 S3 K2 O16 119.67(17) . .
C22 S3 K2 O16 -132.83(17) . .
K1 S3 K2 O16 -29.03(7) . .
O8 S3 K2 S5 -97.6(4) . .
O9 S3 K2 S5 -20.17(19) . .
O7 S3 K2 S5 96.22(17) . .
C22 S3 K2 S5 -156.29(17) . .
K1 S3 K2 S5 -52.49(5) . .
O8 S3 K2 S2 -9.5(3) . .
O9 S3 K2 S2 67.95(19) . .
O7 S3 K2 S2 -175.66(17) . .
C22 S3 K2 S2 -68.16(17) . .
K1 S3 K2 S2 35.64(5) . .
O8 S3 K2 K3 162.7(4) . 1_455
O9 S3 K2 K3 -119.9(2) . 1_455
O7 S3 K2 K3 -3.47(19) . 1_455
C22 S3 K2 K3 104.02(18) . 1_455
K1 S3 K2 K3 -152.18(9) . 1_455
S4 O14 K3 O22 -95.1(8) . 1_655
K1 O14 K3 O22 103.6(3) . 1_655
S4 O14 K3 O10 -30.7(6) . .
K1 O14 K3 O10 168.0(7) . .
S4 O14 K3 O23 97.1(8) . 1_655
K1 O14 K3 O23 -64.2(3) . 1_655
S4 O14 K3 O3 13.2(10) . 1_655
K1 O14 K3 O3 -148.1(2) . 1_655
S4 O14 K3 O19 -170.1(9) . .
K1 O14 K3 O19 28.6(2) . .
S4 O14 K3 O11 92.6(11) . .
K1 O14 K3 O11 -68.7(8) . .
K1 O14 K3 S4 -161.3(11) . .
S4 O14 K3 S1 23.7(9) . 1_655
K1 O14 K3 S1 -137.6(2) . 1_655
S4 O14 K3 S6 -153.0(8) . .
K1 O14 K3 S6 45.8(2) . .
S4 O14 K3 K1 161.3(11) . .
S4 O14 K3 K2 -27.0(9) . 1_655
K1 O14 K3 K2 171.71(18) . 1_655
S4 O10 K3 O22 150.7(4) . 1_655
S4 O10 K3 O14 25.8(5) . .
S4 O10 K3 O23 -34.1(5) . 1_655
S4 O10 K3 O3 -119.8(4) . 1_655
S4 O10 K3 O19 65.6(5) . .
S4 O10 K3 O11 7.1(3) . .
S4 O10 K3 S1 -103.8(5) . 1_655
S4 O10 K3 S6 82.0(5) . .
S4 O10 K3 K1 33.9(4) . .
S4 O10 K3 K2 -150.8(5) . 1_655
S6 O19 K3 O22 -21.3(4) . 1_655
K1 O19 K3 O22 -147.62(17) . 1_655
S6 O19 K3 O14 97.5(5) . .
K1 O19 K3 O14 -28.8(3) . .
S6 O19 K3 O10 75.0(4) . .
K1 O19 K3 O10 -51.3(2) . .
S6 O19 K3 O23 -169.0(4) . 1_655
K1 O19 K3 O23 64.74(19) . 1_655
S6 O19 K3 O3 -90.0(6) . 1_655
K1 O19 K3 O3 143.8(4) . 1_655
S6 O19 K3 O11 113.6(4) . .
K1 O19 K3 O11 -12.70(15) . .
S6 O19 K3 S4 94.4(4) . .
K1 O19 K3 S4 -31.87(13) . .
S6 O19 K3 S1 -156.4(3) . 1_655
K1 O19 K3 S1 77.3(6) . 1_655
K1 O19 K3 S6 -126.3(5) . .
S6 O19 K3 K1 126.3(5) . .
S6 O19 K3 K2 -15.6(5) . 1_655
K1 O19 K3 K2 -141.84(15) . 1_655
S4 O11 K3 O22 -57.9(3) . 1_655
K1 O11 K3 O22 83.1(2) . 1_655
S4 O11 K3 O14 -48.7(8) . .
K1 O11 K3 O14 92.2(9) . .
S4 O11 K3 O10 -6.3(3) . .
K1 O11 K3 O10 134.6(3) . .
S4 O11 K3 O23 135.9(3) . 1_655
K1 O11 K3 O23 -83.14(19) . 1_655
S4 O11 K3 O3 62.4(3) . 1_655
K1 O11 K3 O3 -156.65(16) . 1_655
S4 O11 K3 O19 -127.4(3) . .
K1 O11 K3 O19 13.55(16) . .
K1 O11 K3 S4 140.9(4) . .
S4 O11 K3 S1 66.6(3) . 1_655
K1 O11 K3 S1 -152.48(14) . 1_655
S4 O11 K3 S6 -111.9(3) . .
K1 O11 K3 S6 29.06(14) . .
S4 O11 K3 K1 -140.9(4) . .
S4 O11 K3 K2 19.9(3) . 1_655
K1 O11 K3 K2 160.77(11) . 1_655
O12 S4 K3 O22 -111.3(5) . 1_655
O14 S4 K3 O22 93.7(8) . 1_655
O11 S4 K3 O22 135.0(3) . 1_655
O13 S4 K3 O22 -71.1(4) . 1_655
O10 S4 K3 O22 -32.6(5) . 1_655
O15 S4 K3 O22 179.1(5) . 1_655
C32 S4 K3 O22 33.8(2) . 1_655
K1 S4 K3 O22 108.05(13) . 1_655
O12 S4 K3 O14 155.0(10) . .
O11 S4 K3 O14 41.3(9) . .
O13 S4 K3 O14 -164.8(9) . .
O10 S4 K3 O14 -126.3(9) . .
O15 S4 K3 O14 85.4(10) . .
C32 S4 K3 O14 -59.9(8) . .
K1 S4 K3 O14 14.3(8) . .
O12 S4 K3 O10 -78.7(7) . .
O14 S4 K3 O10 126.3(9) . .
O11 S4 K3 O10 167.6(6) . .
O13 S4 K3 O10 -38.5(6) . .
O15 S4 K3 O10 -148.3(7) . .
C32 S4 K3 O10 66.4(5) . .
K1 S4 K3 O10 140.6(5) . .
O12 S4 K3 O23 70.4(5) . 1_655
O14 S4 K3 O23 -84.6(8) . 1_655
O11 S4 K3 O23 -43.3(3) . 1_655
O13 S4 K3 O23 110.5(4) . 1_655
O10 S4 K3 O23 149.1(5) . 1_655
O15 S4 K3 O23 0.8(5) . 1_655
C32 S4 K3 O23 -144.5(2) . 1_655
K1 S4 K3 O23 -70.28(13) . 1_655
O12 S4 K3 O3 -13.8(5) . 1_655
O14 S4 K3 O3 -168.8(8) . 1_655
O11 S4 K3 O3 -127.5(3) . 1_655
O13 S4 K3 O3 26.4(4) . 1_655
O10 S4 K3 O3 64.9(5) . 1_655
O15 S4 K3 O3 -83.4(5) . 1_655
C32 S4 K3 O3 131.3(2) . 1_655
K1 S4 K3 O3 -154.47(12) . 1_655
O12 S4 K3 O19 164.5(5) . .
O14 S4 K3 O19 9.5(8) . .
O11 S4 K3 O19 50.8(3) . .
O13 S4 K3 O19 -155.3(4) . .
O10 S4 K3 O19 -116.8(5) . .
O15 S4 K3 O19 94.9(5) . .
C32 S4 K3 O19 -50.4(2) . .
K1 S4 K3 O19 23.86(10) . .
O12 S4 K3 O11 113.7(6) . .
O14 S4 K3 O11 -41.3(9) . .
O13 S4 K3 O11 153.9(5) . .
O10 S4 K3 O11 -167.6(6) . .
O15 S4 K3 O11 44.1(6) . .
C32 S4 K3 O11 -101.2(3) . .
K1 S4 K3 O11 -27.0(3) . .
O12 S4 K3 S1 -2.6(5) . 1_655
O14 S4 K3 S1 -157.6(8) . 1_655
O11 S4 K3 S1 -116.3(3) . 1_655
O13 S4 K3 S1 37.6(4) . 1_655
O10 S4 K3 S1 76.1(5) . 1_655
O15 S4 K3 S1 -72.2(5) . 1_655
C32 S4 K3 S1 142.50(18) . 1_655
K1 S4 K3 S1 -143.27(6) . 1_655
O12 S4 K3 S6 -178.6(5) . .
O14 S4 K3 S6 26.4(8) . .
O11 S4 K3 S6 67.7(3) . .
O13 S4 K3 S6 -138.5(4) . .
O10 S4 K3 S6 -99.9(5) . .
O15 S4 K3 S6 111.8(5) . .
C32 S4 K3 S6 -33.51(18) . .
K1 S4 K3 S6 40.72(5) . .
O12 S4 K3 K1 140.7(5) . .
O14 S4 K3 K1 -14.3(8) . .
O11 S4 K3 K1 27.0(3) . .
O13 S4 K3 K1 -179.2(4) . .
O10 S4 K3 K1 -140.6(5) . .
O15 S4 K3 K1 71.1(5) . .
C32 S4 K3 K1 -74.23(18) . .
O12 S4 K3 K2 -49.5(5) . 1_655
O14 S4 K3 K2 155.5(8) . 1_655
O11 S4 K3 K2 -163.2(3) . 1_655
O13 S4 K3 K2 -9.3(4) . 1_655
O10 S4 K3 K2 29.2(5) . 1_655
O15 S4 K3 K2 -119.1(5) . 1_655
C32 S4 K3 K2 95.64(18) . 1_655
K1 S4 K3 K2 169.86(7) . 1_655
O21 S6 K3 O22 -114.4(2) . 1_655
O20 S6 K3 O22 0.6(2) . 1_655
O19 S6 K3 O22 157.1(4) . 1_655
C52 S6 K3 O22 103.1(2) . 1_655
K1 S6 K3 O22 -161.19(13) . 1_655
O21 S6 K3 O14 10.3(3) . .
O20 S6 K3 O14 125.2(3) . .
O19 S6 K3 O14 -78.3(5) . .
C52 S6 K3 O14 -132.2(3) . .
K1 S6 K3 O14 -36.6(3) . .
O21 S6 K3 O10 -19.0(2) . .
O20 S6 K3 O10 95.9(3) . .
O19 S6 K3 O10 -107.6(4) . .
C52 S6 K3 O10 -161.6(2) . .
K1 S6 K3 O10 -65.88(17) . .
O21 S6 K3 O23 100.3(2) . 1_655
O20 S6 K3 O23 -144.8(2) . 1_655
O19 S6 K3 O23 11.7(4) . 1_655
C52 S6 K3 O23 -42.2(2) . 1_655
K1 S6 K3 O23 53.49(16) . 1_655
O21 S6 K3 O3 -144.5(3) . 1_655
O20 S6 K3 O3 -29.6(3) . 1_655
O19 S6 K3 O3 126.9(5) . 1_655
C52 S6 K3 O3 73.0(3) . 1_655
K1 S6 K3 O3 168.6(3) . 1_655
O21 S6 K3 O19 88.6(4) . .
O20 S6 K3 O19 -156.5(4) . .
C52 S6 K3 O19 -53.9(4) . .
K1 S6 K3 O19 41.8(4) . .
O21 S6 K3 O11 24.7(2) . .
O20 S6 K3 O11 139.6(2) . .
O19 S6 K3 O11 -63.9(4) . .
C52 S6 K3 O11 -117.8(2) . .
K1 S6 K3 O11 -22.12(11) . .
O21 S6 K3 S4 2.1(2) . .
O20 S6 K3 S4 117.1(2) . .
O19 S6 K3 S4 -86.4(4) . .
C52 S6 K3 S4 -140.36(18) . .
K1 S6 K3 S4 -44.69(5) . .
O21 S6 K3 S1 -142.7(6) . 1_655
O20 S6 K3 S1 -27.8(6) . 1_655
O19 S6 K3 S1 128.7(7) . 1_655
C52 S6 K3 S1 74.7(6) . 1_655
K1 S6 K3 S1 170.4(6) . 1_655
O21 S6 K3 K1 46.83(19) . .
O20 S6 K3 K1 161.8(2) . .
O19 S6 K3 K1 -41.8(4) . .
C52 S6 K3 K1 -95.67(18) . .
O21 S6 K3 K2 -102.9(2) . 1_655
O20 S6 K3 K2 12.0(2) . 1_655
O19 S6 K3 K2 168.5(4) . 1_655
C52 S6 K3 K2 114.62(19) . 1_655
K1 S6 K3 K2 -149.71(9) . 1_655
O16 K1 K3 O22 66.71(18) . 1_655
O11 K1 K3 O22 -122.5(2) . 1_655
O4 K1 K3 O22 149.27(16) . 1_655
O19 K1 K3 O22 37.0(2) . 1_655
O14 K1 K3 O22 -98.0(4) . 1_655
O9 K1 K3 O22 -65.99(18) . 1_655
O8 K1 K3 O22 -141.3(2) . 1_655
O21 K1 K3 O22 1.68(15) . 1_655
S3 K1 K3 O22 -96.02(17) . 1_655
S6 K1 K3 O22 19.77(13) . 1_655
S4 K1 K3 O22 -104.76(14) . 1_655
S5 K1 K3 O22 56.82(16) . 1_655
O16 K1 K3 O14 164.8(4) . .
O11 K1 K3 O14 -24.5(4) . .
O4 K1 K3 O14 -112.7(4) . .
O19 K1 K3 O14 135.0(4) . .
O9 K1 K3 O14 32.0(4) . .
O8 K1 K3 O14 -43.2(4) . .
O21 K1 K3 O14 99.7(4) . .
S3 K1 K3 O14 2.0(4) . .
S6 K1 K3 O14 117.8(4) . .
S4 K1 K3 O14 -6.7(4) . .
S5 K1 K3 O14 154.9(4) . .
O16 K1 K3 O10 157.7(2) . .
O11 K1 K3 O10 -31.6(3) . .
O4 K1 K3 O10 -119.8(2) . .
O19 K1 K3 O10 127.9(3) . .
O14 K1 K3 O10 -7.1(4) . .
O9 K1 K3 O10 25.0(2) . .
O8 K1 K3 O10 -50.3(3) . .
O21 K1 K3 O10 92.6(2) . .
S3 K1 K3 O10 -5.1(2) . .
S6 K1 K3 O10 110.72(19) . .
S4 K1 K3 O10 -13.80(19) . .
S5 K1 K3 O10 147.8(2) . .
O16 K1 K3 O23 -82.38(19) . 1_655
O11 K1 K3 O23 88.4(2) . 1_655
O4 K1 K3 O23 0.18(18) . 1_655
O19 K1 K3 O23 -112.1(2) . 1_655
O14 K1 K3 O23 112.9(4) . 1_655
O9 K1 K3 O23 144.91(19) . 1_655
O8 K1 K3 O23 69.6(3) . 1_655
O21 K1 K3 O23 -147.41(17) . 1_655
S3 K1 K3 O23 114.88(18) . 1_655
S6 K1 K3 O23 -129.33(16) . 1_655
S4 K1 K3 O23 106.15(16) . 1_655
S5 K1 K3 O23 -92.28(17) . 1_655
O16 K1 K3 O3 -121.5(3) . 1_655
O11 K1 K3 O3 49.3(3) . 1_655
O4 K1 K3 O3 -38.9(3) . 1_655
O19 K1 K3 O3 -151.2(3) . 1_655
O14 K1 K3 O3 73.8(5) . 1_655
O9 K1 K3 O3 105.8(3) . 1_655
O8 K1 K3 O3 30.6(4) . 1_655
O21 K1 K3 O3 173.5(3) . 1_655
S3 K1 K3 O3 75.8(3) . 1_655
S6 K1 K3 O3 -168.4(3) . 1_655
S4 K1 K3 O3 67.1(3) . 1_655
S5 K1 K3 O3 -131.4(3) . 1_655
O16 K1 K3 O19 29.7(2) . .
O11 K1 K3 O19 -159.5(2) . .
O4 K1 K3 O19 112.28(19) . .
O14 K1 K3 O19 -135.0(4) . .
O9 K1 K3 O19 -103.0(2) . .
O8 K1 K3 O19 -178.2(3) . .
O21 K1 K3 O19 -35.31(17) . .
S3 K1 K3 O19 -133.01(19) . .
S6 K1 K3 O19 -17.22(16) . .
S4 K1 K3 O19 -141.74(17) . .
S5 K1 K3 O19 19.83(17) . .
O16 K1 K3 O11 -170.7(2) . .
O4 K1 K3 O11 -88.2(2) . .
O19 K1 K3 O11 159.5(2) . .
O14 K1 K3 O11 24.5(4) . .
O9 K1 K3 O11 56.5(2) . .
O8 K1 K3 O11 -18.7(3) . .
O21 K1 K3 O11 124.2(2) . .
S3 K1 K3 O11 26.52(19) . .
S6 K1 K3 O11 142.31(19) . .
S4 K1 K3 O11 17.79(17) . .
S5 K1 K3 O11 179.4(2) . .
O16 K1 K3 S4 171.47(13) . .
O11 K1 K3 S4 -17.79(17) . .
O4 K1 K3 S4 -105.97(11) . .
O19 K1 K3 S4 141.74(17) . .
O14 K1 K3 S4 6.7(4) . .
O9 K1 K3 S4 38.76(12) . .
O8 K1 K3 S4 -36.5(2) . .
O21 K1 K3 S4 106.44(9) . .
S3 K1 K3 S4 8.73(10) . .
S6 K1 K3 S4 124.52(6) . .
S5 K1 K3 S4 161.57(10) . .
O16 K1 K3 S1 -131.44(13) . 1_655
O11 K1 K3 S1 39.3(2) . 1_655
O4 K1 K3 S1 -48.88(14) . 1_655
O19 K1 K3 S1 -161.16(19) . 1_655
O14 K1 K3 S1 63.8(4) . 1_655
O9 K1 K3 S1 95.86(14) . 1_655
O8 K1 K3 S1 20.6(3) . 1_655
O21 K1 K3 S1 163.53(11) . 1_655
S3 K1 K3 S1 65.83(15) . 1_655
S6 K1 K3 S1 -178.38(10) . 1_655
S4 K1 K3 S1 57.10(9) . 1_655
S5 K1 K3 S1 -141.33(9) . 1_655
O16 K1 K3 S6 46.94(12) . .
O11 K1 K3 S6 -142.31(19) . .
O4 K1 K3 S6 129.50(11) . .
O19 K1 K3 S6 17.22(16) . .
O14 K1 K3 S6 -117.8(4) . .
O9 K1 K3 S6 -85.76(12) . .
O8 K1 K3 S6 -161.0(2) . .
O21 K1 K3 S6 -18.09(8) . .
S3 K1 K3 S6 -115.79(12) . .
S4 K1 K3 S6 -124.52(6) . .
S5 K1 K3 S6 37.05(8) . .
O16 K1 K3 K2 146.06(17) . 1_655
O11 K1 K3 K2 -43.2(2) . 1_655
O4 K1 K3 K2 -131.38(18) . 1_655
O19 K1 K3 K2 116.3(2) . 1_655
O14 K1 K3 K2 -18.7(4) . 1_655
O9 K1 K3 K2 13.4(2) . 1_655
O8 K1 K3 K2 -61.9(3) . 1_655
O21 K1 K3 K2 81.03(19) . 1_655
S3 K1 K3 K2 -16.7(2) . 1_655
S6 K1 K3 K2 99.12(17) . 1_655
S4 K1 K3 K2 -25.41(17) . 1_655
S5 K1 K3 K2 136.16(15) . 1_655
C62 C61 N1 C65 -2.7(12) . .
C64 C65 N1 C61 -2.8(12) . .
C69 C70 N2 C66 -2.2(10) . .
C67 C66 N2 C70 1.4(9) . .
C75 N3 C71 C72 3.2(12) . .
N3 C71 C72 C73 -2.9(13) . .
C71 C72 C73 C74 0.9(12) . .
C72 C73 C74 C75 0.8(11) . .
C71 N3 C75 C74 -1.4(11) . .
C73 C74 C75 N3 -0.6(11) . .
