#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150103.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_7150103
loop_
_publ_author_name
'Cooper, Alan'
'Nutley, Margaret'
'MacLean, Elizabeth J.'
'Cameron, Ken'
'Fielding, Lee'
'Mestres, Jordi'
'Palin, Ronald'
_publ_section_title
;
 Mutual induced fit in cyclodextrin-rocuronium complexes.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1863
_journal_page_last               1871
_journal_paper_doi               10.1039/b415903a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C136 H191 N2 Na7 O69 S8'
_chemical_formula_weight         3375.32
_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                 106.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9377(17)
_cell_length_b                   31.857(2)
_cell_length_c                   26.5255(18)
_cell_measurement_reflns_used    25419
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.493
_cell_measurement_theta_min      2.244
_cell_volume                     20988(2)
_computing_cell_refinement       'Bruker AXS SAINT v6.02a'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT v6.02a'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXM-97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6883
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67469
_diffrn_reflns_theta_full        16.69
_diffrn_reflns_theta_max         16.69
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2804
_refine_ls_number_reflns         25027
_refine_ls_number_restraints     7308
_refine_ls_restrained_S_all      1.849
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.1806
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4369
_refine_ls_wR_factor_ref         0.4681
_reflns_number_gt                18175
_reflns_number_total             25027
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b415903a.txt
_cod_data_source_block           dart84
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7150103
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.1650(5) 0.1705(4) 1.0548(5) 0.083(3) Uani 1 1 d DU . .
C2 C 1.1632(7) 0.2097(4) 1.0803(6) 0.085(3) Uani 1 1 d DU . .
H2 H 1.1932 0.2108 1.1138 0.102 Uiso 1 1 calc R . .
C3 C 1.1695(8) 0.2453(5) 1.0454(6) 0.083(4) Uiso 1 1 d DU . .
H3 H 1.2063 0.2426 1.0410 0.099 Uiso 1 1 calc R . .
C4 C 1.1304(7) 0.2418(4) 0.9913(5) 0.077(5) Uiso 1 1 d DU . .
H4 H 1.0930 0.2465 0.9937 0.092 Uiso 1 1 calc R . .
C5 C 1.1339(7) 0.1986(4) 0.9692(4) 0.069(4) Uiso 1 1 d DU . .
H5 H 1.1698 0.1945 0.9629 0.083 Uiso 1 1 calc R . .
C6 C 1.1247(7) 0.1651(4) 1.0058(5) 0.074(3) Uani 1 1 d DU . .
H6 H 1.0878 0.1673 1.0103 0.089 Uiso 1 1 calc R . .
O7 O 1.1132(5) 0.2142(4) 1.0919(5) 0.083(3) Uani 1 1 d DU . .
O8 O 1.1680(6) 0.2848(4) 1.0710(5) 0.091(4) Uiso 1 1 d DU . .
O9 O 1.1425(6) 0.2732(5) 0.9571(6) 0.093(4) Uiso 1 1 d DU . .
C10 C 1.1347(8) 0.1218(3) 0.9872(7) 0.073(4) Uani 1 1 d DU . .
H10A H 1.1731 0.1190 0.9886 0.088 Uiso 1 1 calc R . .
H10B H 1.1127 0.1178 0.9503 0.088 Uiso 1 1 calc R . .
S11 S 1.1175(2) 0.08230(17) 1.0285(2) 0.0879(18) Uani 1 1 d DU . .
C12 C 1.1493(2) 0.0365(2) 1.0149(5) 0.089(4) Uani 1 1 d GDU . .
C13 C 1.1667(5) 0.0324(3) 0.9703(5) 0.095(4) Uani 1 1 d GDU . .
H13 H 1.1617 0.0549 0.9457 0.114 Uiso 1 1 calc R . .
C14 C 1.1915(5) -0.0044(4) 0.9616(5) 0.101(4) Uani 1 1 d GDU . .
H14 H 1.2034 -0.0072 0.9311 0.121 Uiso 1 1 calc R . .
C15 C 1.1988(3) -0.0372(3) 0.9975(5) 0.102(4) Uani 1 1 d GDU . .
C16 C 1.1814(5) -0.0332(3) 1.0421(5) 0.098(4) Uani 1 1 d GDU . .
H16 H 1.1864 -0.0556 1.0667 0.117 Uiso 1 1 calc R . .
C17 C 1.1566(5) 0.0037(3) 1.0508(4) 0.093(4) Uani 1 1 d GDU . .
H17 H 1.1447 0.0065 1.0814 0.112 Uiso 1 1 calc R . .
C18 C 1.2269(4) -0.0784(4) 0.9883(4) 0.106(4) Uani 1 1 d DU . .
O19 O 1.2432(6) -0.0798(4) 0.9506(5) 0.122(5) Uani 1 1 d DU . .
O20 O 1.2305(6) -0.1060(3) 1.0196(5) 0.104(4) Uani 1 1 d DU . .
O21 O 1.1018(5) 0.1899(4) 1.2231(5) 0.081(3) Uani 1 1 d DU . .
C22 C 1.0709(5) 0.2243(4) 1.2332(7) 0.082(3) Uani 1 1 d DU . .
H22 H 1.0816 0.2297 1.2720 0.098 Uiso 1 1 calc R . .
C23 C 1.0812(8) 0.2634(4) 1.2056(7) 0.087(3) Uani 1 1 d DU . .
H23 H 1.1189 0.2726 1.2236 0.104 Uiso 1 1 calc R . .
C24 C 1.0772(8) 0.2572(4) 1.1483(7) 0.087(3) Uani 1 1 d DU . .
H24 H 1.0392 0.2501 1.1284 0.105 Uiso 1 1 calc R . .
C25 C 1.1134(7) 0.2209(4) 1.1449(6) 0.083(3) Uani 1 1 d DU . .
H25 H 1.1509 0.2286 1.1656 0.099 Uiso 1 1 calc R . .
C26 C 1.0977(8) 0.1821(4) 1.1693(6) 0.081(3) Uani 1 1 d DU . .
H26 H 1.0593 0.1753 1.1504 0.097 Uiso 1 1 calc R . .
O27 O 1.0149(5) 0.2141(4) 1.2162(5) 0.084(3) Uani 1 1 d DU . .
O28 O 1.0461(6) 0.2965(4) 1.2120(6) 0.102(4) Uani 1 1 d DU . .
O29 O 1.0936(7) 0.2945(4) 1.1266(6) 0.099(4) Uani 1 1 d DU . .
C30 C 1.1320(7) 0.1444(3) 1.1662(10) 0.085(4) Uani 1 1 d DU . .
H30A H 1.1677 0.1471 1.1925 0.102 Uiso 1 1 calc R . .
H30B H 1.1375 0.1429 1.1308 0.102 Uiso 1 1 calc R . .
S31 S 1.0987(3) 0.09727(19) 1.1788(3) 0.112(2) Uani 1 1 d DU . .
C32 C 1.1459(4) 0.0574(3) 1.1806(2) 0.083(4) Uani 1 1 d GDU . .
C33 C 1.1304(4) 0.0174(3) 1.1913(4) 0.082(4) Uani 1 1 d GDU . .
H33 H 1.0962 0.0132 1.1970 0.099 Uiso 1 1 calc R . .
C34 C 1.1648(5) -0.0164(3) 1.1936(5) 0.083(4) Uani 1 1 d GDU . .
H34 H 1.1542 -0.0438 1.2009 0.099 Uiso 1 1 calc R . .
C35 C 1.2147(4) -0.0103(3) 1.1852(3) 0.085(4) Uani 1 1 d GDU . .
C36 C 1.2303(4) 0.0297(4) 1.1745(5) 0.089(4) Uani 1 1 d GDU . .
H36 H 1.2644 0.0339 1.1687 0.107 Uiso 1 1 calc R . .
C37 C 1.1959(5) 0.0636(3) 1.1722(5) 0.086(4) Uani 1 1 d GDU . .
H37 H 1.2065 0.0909 1.1648 0.104 Uiso 1 1 calc R . .
C38 C 1.2537(5) -0.0480(4) 1.1876(3) 0.089(5) Uiso 1 1 d DU . .
O39 O 1.2417(5) -0.0804(3) 1.2037(6) 0.113(5) Uiso 1 1 d DU . .
O40 O 1.2924(4) -0.0418(4) 1.1732(5) 0.096(4) Uiso 1 1 d DU . .
O41 O 0.9220(5) 0.1619(4) 1.2768(5) 0.076(3) Uani 1 1 d DU . .
C42 C 0.8899(5) 0.1968(4) 1.2818(6) 0.079(3) Uani 1 1 d DU . .
H42 H 0.8702 0.1902 1.3081 0.094 Uiso 1 1 calc R . .
C43 C 0.9243(6) 0.2351(4) 1.2994(8) 0.083(3) Uani 1 1 d DU . .
H43 H 0.9498 0.2298 1.3350 0.100 Uiso 1 1 calc R . .
C44 C 0.9559(6) 0.2442(5) 1.2613(8) 0.085(3) Uani 1 1 d DU . .
H44 H 0.9311 0.2524 1.2264 0.102 Uiso 1 1 calc R . .
C45 C 0.9881(6) 0.2062(5) 1.2555(7) 0.081(3) Uani 1 1 d DU . .
H45 H 1.0159 0.2008 1.2898 0.098 Uiso 1 1 calc R . .
C46 C 0.9529(6) 0.1679(4) 1.2408(7) 0.076(3) Uani 1 1 d DU . .
H46 H 0.9278 0.1718 1.2046 0.092 Uiso 1 1 calc R . .
O47 O 0.8521(5) 0.2053(4) 1.2321(5) 0.079(3) Uani 1 1 d DU . .
O48 O 0.8916(6) 0.2709(4) 1.3022(6) 0.092(4) Uani 1 1 d DU . .
O49 O 0.9920(6) 0.2781(4) 1.2828(6) 0.097(4) Uani 1 1 d DU . .
C50 C 0.9849(6) 0.1276(4) 1.2419(9) 0.085(4) Uani 1 1 d DU . .
H50A H 1.0070 0.1217 1.2784 0.101 Uiso 1 1 calc R . .
H50B H 1.0095 0.1310 1.2197 0.101 Uiso 1 1 calc R . .
S51 S 0.9395(2) 0.08449(19) 1.2178(2) 0.0896(18) Uani 1 1 d DU . .
C52 C 0.9776(6) 0.0392(3) 1.2393(3) 0.100(4) Uani 1 1 d GDU . .
C53 C 1.0327(5) 0.0377(4) 1.2641(6) 0.110(5) Uani 1 1 d GDU . .
H53 H 1.0531 0.0629 1.2708 0.132 Uiso 1 1 calc R . .
C54 C 1.0579(5) -0.0007(5) 1.2792(6) 0.116(5) Uani 1 1 d GDU . .
H54 H 1.0955 -0.0017 1.2962 0.139 Uiso 1 1 calc R . .
C55 C 1.0280(7) -0.0375(3) 1.2695(4) 0.119(5) Uani 1 1 d GDU . .
C56 C 0.9730(7) -0.0360(3) 1.2447(6) 0.106(5) Uani 1 1 d GDU . .
H56 H 0.9526 -0.0613 1.2381 0.127 Uiso 1 1 calc R . .
C57 C 0.9478(5) 0.0023(4) 1.2296(5) 0.099(4) Uani 1 1 d GDU . .
H57 H 0.9102 0.0034 1.2127 0.119 Uiso 1 1 calc R . .
C58 C 1.0546(7) -0.0812(5) 1.2856(5) 0.150(6) Uiso 1 1 d DU . .
O59 O 1.0264(9) -0.1087(4) 1.2925(10) 0.218(10) Uiso 1 1 d DU . .
O60 O 1.1013(7) -0.0841(6) 1.2897(9) 0.201(8) Uiso 1 1 d DU . .
O61 O 0.7154(5) 0.1609(4) 1.1804(5) 0.078(3) Uani 1 1 d DU . .
C62 C 0.6907(7) 0.1987(4) 1.1569(4) 0.082(3) Uani 1 1 d DU . .
H62 H 0.6508 0.1955 1.1487 0.099 Uiso 1 1 calc R . .
C63 C 0.7082(6) 0.2345(4) 1.1950(7) 0.087(3) Uani 1 1 d DU . .
H63 H 0.7006 0.2272 1.2289 0.104 Uiso 1 1 calc R . .
C64 C 0.7679(6) 0.2408(5) 1.2051(7) 0.086(3) Uani 1 1 d DU . .
H64 H 0.7758 0.2484 1.1716 0.103 Uiso 1 1 calc R . .
C65 C 0.7960(5) 0.2005(5) 1.2264(7) 0.081(3) Uani 1 1 d DU . .
H65 H 0.7914 0.1955 1.2621 0.097 Uiso 1 1 calc R . .
C66 C 0.7726(5) 0.1635(4) 1.1919(7) 0.072(3) Uani 1 1 d DU . .
H66 H 0.7822 0.1658 1.1581 0.087 Uiso 1 1 calc R . .
O67 O 0.7032(5) 0.2090(4) 1.1093(5) 0.078(3) Uani 1 1 d DU . .
O68 O 0.6799(6) 0.2724(4) 1.1743(6) 0.096(4) Uani 1 1 d DU . .
O69 O 0.7837(6) 0.2746(5) 1.2425(6) 0.105(4) Uani 1 1 d DU . .
C70 C 0.7932(8) 0.1220(4) 1.2180(6) 0.072(4) Uani 1 1 d DU . .
H70A H 0.7805 0.1178 1.2495 0.086 Uiso 1 1 calc R . .
H70B H 0.8331 0.1218 1.2293 0.086 Uiso 1 1 calc R . .
S71 S 0.7681(3) 0.08069(19) 1.1710(2) 0.0925(19) Uani 1 1 d DU . .
C72 C 0.7924(3) 0.0342(3) 1.2044(5) 0.094(4) Uani 1 1 d GDU . .
C73 C 0.8239(5) 0.0306(3) 1.2564(5) 0.098(4) Uani 1 1 d GDU . .
H73 H 0.8341 0.0550 1.2774 0.118 Uiso 1 1 calc R . .
C74 C 0.8403(5) -0.0087(4) 1.2777(4) 0.105(4) Uani 1 1 d GDU . .
H74 H 0.8617 -0.0112 1.3132 0.127 Uiso 1 1 calc R . .
C75 C 0.8252(4) -0.0445(3) 1.2469(6) 0.106(4) Uani 1 1 d GDU . .
C76 C 0.7938(5) -0.0409(3) 1.1949(5) 0.097(4) Uani 1 1 d GDU . .
H76 H 0.7835 -0.0654 1.1739 0.117 Uiso 1 1 calc R . .
C77 C 0.7774(5) -0.0016(4) 1.1737(4) 0.094(4) Uani 1 1 d GDU . .
H77 H 0.7559 0.0009 1.1381 0.113 Uiso 1 1 calc R . .
C78 C 0.8434(5) -0.0887(4) 1.2704(5) 0.125(5) Uani 1 1 d DU . .
O79 O 0.8300(7) -0.1182(4) 1.2424(6) 0.132(5) Uani 1 1 d DU . .
O80 O 0.8699(7) -0.0900(5) 1.3152(5) 0.154(6) Uani 1 1 d DU . .
O81 O 0.6258(5) 0.1809(4) 0.9738(5) 0.085(3) Uani 1 1 d DU . .
C82 C 0.6283(7) 0.2195(4) 0.9478(6) 0.082(3) Uani 1 1 d DU . .
H82 H 0.5971 0.2208 0.9153 0.099 Uiso 1 1 calc R . .
C83 C 0.6226(8) 0.2545(5) 0.9838(6) 0.089(3) Uani 1 1 d DU . .
H83 H 0.5864 0.2523 0.9896 0.107 Uiso 1 1 calc R . .
C84 C 0.6646(8) 0.2529(5) 1.0365(6) 0.089(4) Uani 1 1 d DU . .
H84 H 0.7013 0.2566 1.0321 0.107 Uiso 1 1 calc R . .
C85 C 0.6605(7) 0.2109(5) 1.0614(4) 0.081(3) Uani 1 1 d DU . .
H85 H 0.6251 0.2087 1.0691 0.097 Uiso 1 1 calc R . .
C86 C 0.6651(7) 0.1767(4) 1.0236(5) 0.082(3) Uani 1 1 d DU . .
H86 H 0.7018 0.1780 1.0184 0.098 Uiso 1 1 calc R . .
O87 O 0.6769(5) 0.2226(4) 0.9327(4) 0.079(3) Uani 1 1 d DU . .
O88 O 0.6253(6) 0.2938(5) 0.9581(6) 0.099(3) Uani 1 1 d DU . .
O89 O 0.6535(7) 0.2858(5) 1.0690(6) 0.115(5) Uani 1 1 d DU . .
C90 C 0.6572(9) 0.1337(4) 1.0449(7) 0.085(4) Uani 1 1 d DU . .
H90A H 0.6198 0.1307 1.0468 0.102 Uiso 1 1 calc R . .
H90B H 0.6822 0.1299 1.0806 0.102 Uiso 1 1 calc R . .
S91 S 0.6707(4) 0.0953(2) 1.0006(3) 0.139(3) Uani 1 1 d DU . .
C92 C 0.6661(5) 0.0469(3) 1.0295(5) 0.123(7) Uiso 1 1 d GDU . .
C93 C 0.6379(6) 0.0401(5) 1.0661(6) 0.134(7) Uiso 1 1 d GDU . .
H93 H 0.6196 0.0627 1.0769 0.161 Uiso 1 1 calc R . .
C94 C 0.6365(7) 0.0003(6) 1.0871(6) 0.144(7) Uiso 1 1 d GDU . .
H94 H 0.6172 -0.0043 1.1121 0.172 Uiso 1 1 calc R . .
C95 C 0.6632(6) -0.0328(4) 1.0714(6) 0.152(7) Uiso 1 1 d GDU . .
C96 C 0.6914(7) -0.0260(4) 1.0347(7) 0.143(7) Uiso 1 1 d GDU . .
H96 H 0.7097 -0.0487 1.0240 0.171 Uiso 1 1 calc R . .
C97 C 0.6928(6) 0.0138(5) 1.0138(6) 0.140(7) Uiso 1 1 d GDU . .
H97 H 0.7120 0.0184 0.9888 0.168 Uiso 1 1 calc R . .
C98 C 0.6621(7) -0.0776(5) 1.0945(6) 0.172(8) Uiso 1 1 d DU . .
O99 O 0.6952(9) -0.1018(5) 1.0900(10) 0.208(10) Uiso 1 1 d DU . .
O100 O 0.6281(9) -0.0846(7) 1.1153(10) 0.238(11) Uiso 1 1 d DU . .
O101 O 0.6865(5) 0.1784(4) 0.8079(5) 0.076(3) Uani 1 1 d DU . .
C102 C 0.7186(5) 0.2088(4) 0.7921(7) 0.072(3) Uani 1 1 d DU . .
H102 H 0.7105 0.2078 0.7529 0.087 Uiso 1 1 calc R . .
C103 C 0.7056(7) 0.2519(4) 0.8080(6) 0.072(3) Uani 1 1 d DU . .
H103 H 0.6678 0.2589 0.7875 0.087 Uiso 1 1 calc R . .
C104 C 0.7099(7) 0.2540(4) 0.8657(6) 0.075(3) Uani 1 1 d DU . .
H104 H 0.7477 0.2472 0.8863 0.090 Uiso 1 1 calc R . .
C105 C 0.6728(7) 0.2216(5) 0.8779(5) 0.076(3) Uani 1 1 d DU . .
H105 H 0.6350 0.2291 0.8578 0.091 Uiso 1 1 calc R . .
C106 C 0.6845(8) 0.1782(5) 0.8613(6) 0.079(3) Uani 1 1 d DU . .
H106 H 0.7209 0.1698 0.8841 0.095 Uiso 1 1 calc R . .
O107 O 0.7745(5) 0.1999(4) 0.8152(4) 0.071(3) Uani 1 1 d DU . .
O108 O 0.7411(6) 0.2820(4) 0.7949(5) 0.082(4) Uani 1 1 d DU . .
O109 O 0.6973(5) 0.2955(4) 0.8792(5) 0.079(3) Uani 1 1 d DU . .
C110 C 0.6444(7) 0.1449(4) 0.8672(9) 0.085(5) Uiso 1 1 d DU . .
H11A H 0.6082 0.1515 0.8434 0.102 Uiso 1 1 calc R . .
H11B H 0.6420 0.1449 0.9038 0.102 Uiso 1 1 calc R . .
S111 S 0.6648(4) 0.0943(3) 0.8517(4) 0.150(3) Uiso 1 1 d DU . .
C112 C 0.6185(7) 0.0579(4) 0.8605(4) 0.357(16) Uiso 1 1 d GDU . .
C113 C 0.6309(12) 0.0154(4) 0.8615(13) 0.358(16) Uiso 1 1 d GDU . .
H113 H 0.6645 0.0066 0.8573 0.430 Uiso 1 1 calc R . .
C114 C 0.5943(15) -0.0142(6) 0.8685(14) 0.364(16) Uiso 1 1 d GDU . .
H114 H 0.6028 -0.0433 0.8691 0.437 Uiso 1 1 calc R . .
C115 C 0.5452(13) -0.0014(10) 0.8746(8) 0.367(15) Uiso 1 1 d GDU . .
C116 C 0.5328(11) 0.0411(11) 0.8736(16) 0.365(16) Uiso 1 1 d GDU . .
H116 H 0.4993 0.0499 0.8778 0.438 Uiso 1 1 calc R . .
C117 C 0.5695(8) 0.0708(8) 0.8666(15) 0.362(16) Uiso 1 1 d GDU . .
H117 H 0.5610 0.0998 0.8660 0.435 Uiso 1 1 calc R . .
C118 C 0.5106(11) -0.0396(9) 0.8818(11) 0.379(15) Uiso 1 1 d DU . .
O119 O 0.523(2) -0.0732(8) 0.869(2) 0.390(19) Uiso 1 1 d DU . .
O120 O 0.4742(16) -0.0326(14) 0.899(2) 0.40(2) Uiso 1 1 d DU . .
O121 O 0.8732(5) 0.1347(4) 0.7743(5) 0.070(3) Uani 1 1 d DU . .
C122 C 0.9030(5) 0.1659(4) 0.7565(6) 0.071(3) Uani 1 1 d DU . .
H122 H 0.9216 0.1528 0.7322 0.085 Uiso 1 1 calc R . .
C123 C 0.8664(6) 0.2003(4) 0.7280(7) 0.073(3) Uani 1 1 d DU . .
H123 H 0.8410 0.1873 0.6961 0.087 Uiso 1 1 calc R . .
C124 C 0.8328(6) 0.2177(5) 0.7606(6) 0.072(3) Uani 1 1 d DU . .
H124 H 0.8576 0.2321 0.7917 0.086 Uiso 1 1 calc R . .
C125 C 0.8038(5) 0.1837(4) 0.7812(6) 0.068(3) Uani 1 1 d DU . .
H125 H 0.7771 0.1706 0.7502 0.082 Uiso 1 1 calc R . .
C126 C 0.8430(6) 0.1501(4) 0.8077(6) 0.069(3) Uani 1 1 d DU . .
H126 H 0.8692 0.1632 0.8391 0.083 Uiso 1 1 calc R . .
O127 O 0.9417(5) 0.1849(4) 0.7995(4) 0.069(3) Uani 1 1 d DU . .
O128 O 0.8963(5) 0.2319(4) 0.7099(5) 0.077(3) Uani 1 1 d DU . .
O129 O 0.7963(5) 0.2486(4) 0.7309(5) 0.074(3) Uani 1 1 d DU . .
C130 C 0.8181(5) 0.1127(4) 0.8271(7) 0.068(4) Uani 1 1 d DU . .
H13A H 0.7929 0.0981 0.7970 0.082 Uiso 1 1 calc R . .
H13B H 0.7976 0.1221 0.8514 0.082 Uiso 1 1 calc R . .
S131 S 0.8715(2) 0.0774(2) 0.8610(3) 0.102(2) Uani 1 1 d DU . .
C132 C 0.8379(5) 0.0338(3) 0.8766(3) 0.087(5) Uiso 1 1 d GDU . .
C133 C 0.8581(5) -0.0055(4) 0.8692(5) 0.101(6) Uiso 1 1 d GDU . .
H133 H 0.8886 -0.0075 0.8564 0.121 Uiso 1 1 calc R . .
C134 C 0.8336(6) -0.0416(3) 0.8807(6) 0.119(6) Uiso 1 1 d GDU . .
H134 H 0.8474 -0.0684 0.8756 0.143 Uiso 1 1 calc R . .
C135 C 0.7890(6) -0.0385(4) 0.8995(4) 0.126(6) Uiso 1 1 d GDU . .
C136 C 0.7688(5) 0.0007(5) 0.9068(6) 0.121(6) Uiso 1 1 d GDU . .
H136 H 0.7383 0.0028 0.9197 0.145 Uiso 1 1 calc R . .
C137 C 0.7932(6) 0.0368(4) 0.8954(5) 0.104(6) Uiso 1 1 d GDU . .
H137 H 0.7794 0.0636 0.9004 0.125 Uiso 1 1 calc R . .
C138 C 0.7634(5) -0.0803(5) 0.9114(6) 0.165(7) Uiso 1 1 d DU . .
O139 O 0.7662(9) -0.1099(4) 0.8849(8) 0.191(8) Uiso 1 1 d DU . .
O140 O 0.7429(9) -0.0800(7) 0.9459(8) 0.215(10) Uiso 1 1 d DU . .
O141 O 1.0797(5) 0.1464(4) 0.8565(5) 0.078(3) Uani 1 1 d DU . .
C142 C 1.1060(7) 0.1854(4) 0.8740(4) 0.077(3) Uani 1 1 d DU . .
H142 H 1.1459 0.1826 0.8812 0.092 Uiso 1 1 calc R . .
C143 C 1.0838(6) 0.2184(4) 0.8328(7) 0.079(3) Uani 1 1 d DU . .
H143 H 1.0936 0.2104 0.8003 0.094 Uiso 1 1 calc R . .
C144 C 1.0235(6) 0.2219(4) 0.8185(6) 0.076(3) Uani 1 1 d DU . .
H144 H 1.0140 0.2323 0.8503 0.091 Uiso 1 1 calc R . .
C145 C 0.9974(5) 0.1797(4) 0.8045(6) 0.071(3) Uani 1 1 d DU . .
H145 H 1.0015 0.1709 0.7696 0.085 Uiso 1 1 calc R . .
C146 C 1.0226(5) 0.1469(4) 0.8448(7) 0.079(3) Uani 1 1 d DU . .
H146 H 1.0131 0.1534 0.8779 0.094 Uiso 1 1 calc R . .
O147 O 1.0923(5) 0.1969(4) 0.9207(5) 0.072(3) Uani 1 1 d DU . .
O148 O 1.1095(6) 0.2577(4) 0.8513(6) 0.089(4) Uani 1 1 d DU . .
O149 O 1.0009(6) 0.2506(4) 0.7763(5) 0.086(4) Uani 1 1 d DU . .
C150 C 1.0035(9) 0.1028(4) 0.8276(6) 0.085(4) Uani 1 1 d DU . .
H15A H 1.0176 0.0941 0.7983 0.102 Uiso 1 1 calc R . .
H15B H 0.9637 0.1025 0.8146 0.102 Uiso 1 1 calc R . .
S151 S 1.0256(2) 0.06601(17) 0.8813(2) 0.0873(19) Uani 1 1 d DU . .
C152 C 1.0005(3) 0.0175(2) 0.8542(5) 0.082(4) Uani 1 1 d GDU . .
C153 C 1.0076(4) -0.0164(4) 0.8885(4) 0.083(4) Uani 1 1 d GDU . .
H153 H 1.0255 -0.0126 0.9249 0.099 Uiso 1 1 calc R . .
C154 C 0.9887(5) -0.0559(3) 0.8696(5) 0.091(4) Uani 1 1 d GDU . .
H154 H 0.9936 -0.0790 0.8931 0.109 Uiso 1 1 calc R . .
C155 C 0.9625(4) -0.0614(3) 0.8164(6) 0.100(4) Uani 1 1 d GDU . .
C156 C 0.9554(5) -0.0275(4) 0.7821(4) 0.093(4) Uani 1 1 d GDU . .
H156 H 0.9375 -0.0314 0.7457 0.111 Uiso 1 1 calc R . .
C157 C 0.9743(5) 0.0119(3) 0.8010(5) 0.090(4) Uani 1 1 d GDU . .
H157 H 0.9694 0.0351 0.7775 0.108 Uiso 1 1 calc R . .
C158 C 0.9403(4) -0.1049(4) 0.7930(6) 0.118(5) Uiso 1 1 d DU . .
O159 O 0.9374(7) -0.1315(4) 0.8235(7) 0.152(7) Uiso 1 1 d DU . .
O160 O 0.9276(7) -0.1085(5) 0.7465(5) 0.147(6) Uiso 1 1 d DU . .
O201 O 0.3409(6) 0.5161(5) 0.7397(6) 0.108(3) Uani 1 1 d DU . .
C202 C 0.3728(6) 0.4819(6) 0.7667(9) 0.110(3) Uani 1 1 d DU . .
H202 H 0.3895 0.4889 0.8047 0.132 Uiso 1 1 calc R . .
C203 C 0.3360(8) 0.4457(6) 0.7610(9) 0.117(4) Uani 1 1 d DU . .
H203 H 0.3066 0.4524 0.7771 0.140 Uiso 1 1 calc R . .
C204 C 0.3125(9) 0.4353(6) 0.7046(9) 0.119(4) Uani 1 1 d DU . .
H204 H 0.3409 0.4284 0.6873 0.143 Uiso 1 1 calc R . .
C205 C 0.2799(8) 0.4719(6) 0.6797(8) 0.119(4) Uani 1 1 d DU . .
H205 H 0.2497 0.4767 0.6954 0.142 Uiso 1 1 calc R . .
C206 C 0.3137(8) 0.5100(5) 0.6850(7) 0.111(4) Uani 1 1 d DU . .
H206 H 0.3415 0.5049 0.6663 0.134 Uiso 1 1 calc R . .
O207 O 0.4134(6) 0.4743(5) 0.7408(5) 0.104(3) Uani 1 1 d DU . .
O208 O 0.3680(7) 0.4105(5) 0.7890(7) 0.123(4) Uani 1 1 d DU . .
O209 O 0.2775(7) 0.3994(6) 0.7049(8) 0.132(4) Uani 1 1 d DU . .
C210 C 0.2829(7) 0.5506(4) 0.6622(11) 0.116(5) Uani 1 1 d DU . .
H21A H 0.2563 0.5574 0.6813 0.140 Uiso 1 1 calc R . .
H21B H 0.2633 0.5465 0.6246 0.140 Uiso 1 1 calc R . .
S211 S 0.3306(3) 0.5928(3) 0.6694(5) 0.191(5) Uani 1 1 d DU . .
C212 C 0.2925(4) 0.6385(3) 0.6573(3) 0.133(5) Uani 1 1 d GDU . .
C213 C 0.2366(4) 0.6366(3) 0.6395(6) 0.127(5) Uani 1 1 d GDU . .
H213 H 0.2190 0.6102 0.6338 0.152 Uiso 1 1 calc R . .
C214 C 0.2066(4) 0.6735(4) 0.6299(6) 0.120(5) Uani 1 1 d GDU . .
H214 H 0.1684 0.6722 0.6177 0.144 Uiso 1 1 calc R . .
C215 C 0.2325(5) 0.7121(3) 0.6382(3) 0.125(5) Uani 1 1 d GDU . .
C216 C 0.2883(5) 0.7140(3) 0.6561(6) 0.133(5) Uani 1 1 d GDU . .
H216 H 0.3060 0.7405 0.6618 0.159 Uiso 1 1 calc R . .
C217 C 0.3184(4) 0.6772(3) 0.6656(6) 0.137(5) Uani 1 1 d GDU . .
H217 H 0.3565 0.6785 0.6778 0.165 Uiso 1 1 calc R . .
C218 C 0.1997(6) 0.7532(5) 0.6280(4) 0.130(5) Uani 1 1 d DU . .
O219 O 0.1519(5) 0.7511(5) 0.6197(7) 0.140(6) Uani 1 1 d DU . .
O220 O 0.2241(6) 0.7854(4) 0.6290(7) 0.141(5) Uani 1 1 d DU . .
O221 O 0.5514(6) 0.5146(4) 0.7735(6) 0.096(3) Uani 1 1 d DU . .
C222 C 0.5784(8) 0.4766(5) 0.7671(6) 0.088(3) Uani 1 1 d DU . .
H222 H 0.6176 0.4786 0.7863 0.106 Uiso 1 1 calc R . .
C223 C 0.5539(7) 0.4409(5) 0.7876(9) 0.093(3) Uani 1 1 d DU . .
H223 H 0.5616 0.4457 0.8263 0.111 Uiso 1 1 calc R . .
C224 C 0.4945(7) 0.4373(5) 0.7665(9) 0.097(4) Uani 1 1 d DU . .
H224 H 0.4855 0.4291 0.7286 0.117 Uiso 1 1 calc R . .
C225 C 0.4692(6) 0.4786(5) 0.7699(9) 0.100(3) Uani 1 1 d DU . .
H225 H 0.4718 0.4844 0.8076 0.121 Uiso 1 1 calc R . .
C226 C 0.4941(6) 0.5139(5) 0.7489(9) 0.098(4) Uani 1 1 d DU . .
H226 H 0.4883 0.5085 0.7106 0.117 Uiso 1 1 calc R . .
O227 O 0.5711(5) 0.4680(4) 0.7121(5) 0.084(3) Uani 1 1 d DU . .
O228 O 0.5804(6) 0.4015(4) 0.7818(6) 0.095(4) Uani 1 1 d DU . .
O229 O 0.4744(6) 0.4047(5) 0.7949(7) 0.114(5) Uani 1 1 d DU . .
C230 C 0.4723(10) 0.5584(4) 0.7543(9) 0.109(5) Uani 1 1 d DU . .
H23A H 0.4822 0.5668 0.7918 0.131 Uiso 1 1 calc R . .
H23B H 0.4326 0.5588 0.7402 0.131 Uiso 1 1 calc R . .
S231 S 0.5019(4) 0.5939(2) 0.7176(4) 0.158(4) Uani 1 1 d DU . .
C232 C 0.4799(4) 0.6436(3) 0.7295(4) 0.172(8) Uiso 1 1 d GDU . .
C233 C 0.4470(7) 0.6480(4) 0.7623(6) 0.169(8) Uiso 1 1 d GDU . .
H233 H 0.4366 0.6239 0.7781 0.203 Uiso 1 1 calc R . .
C234 C 0.4294(7) 0.6876(4) 0.7719(7) 0.179(8) Uiso 1 1 d GDU . .
H234 H 0.4069 0.6906 0.7943 0.215 Uiso 1 1 calc R . .
C235 C 0.4447(5) 0.7228(3) 0.7487(6) 0.189(8) Uiso 1 1 d GDU . .
C236 C 0.4776(7) 0.7184(3) 0.7160(7) 0.189(9) Uiso 1 1 d GDU . .
H236 H 0.4881 0.7424 0.7001 0.226 Uiso 1 1 calc R . .
C237 C 0.4952(7) 0.6788(3) 0.7063(7) 0.183(9) Uiso 1 1 d GDU . .
H237 H 0.5177 0.6758 0.6839 0.219 Uiso 1 1 calc R . .
C238 C 0.4250(6) 0.7667(5) 0.7594(7) 0.205(9) Uiso 1 1 d DU . .
O239 O 0.4114(11) 0.7716(6) 0.7985(9) 0.218(10) Uiso 1 1 d DU . .
O240 O 0.4242(12) 0.7939(5) 0.7279(10) 0.261(12) Uiso 1 1 d DU . .
O241 O 0.6782(6) 0.4943(4) 0.6527(5) 0.092(3) Uani 1 1 d DU . .
C242 C 0.6736(8) 0.4600(5) 0.6166(5) 0.091(3) Uani 1 1 d DU . .
H242 H 0.7098 0.4550 0.6112 0.109 Uiso 1 1 calc R . .
C243 C 0.6567(8) 0.4207(5) 0.6378(7) 0.082(3) Uani 1 1 d DU . .
H243 H 0.6876 0.4100 0.6668 0.099 Uiso 1 1 calc R . .
C244 C 0.6096(8) 0.4261(4) 0.6582(7) 0.084(3) Uani 1 1 d DU . .
H244 H 0.5773 0.4323 0.6278 0.100 Uiso 1 1 calc R . .
C245 C 0.6186(7) 0.4622(5) 0.6950(6) 0.083(3) Uani 1 1 d DU . .
H245 H 0.6503 0.4565 0.7261 0.100 Uiso 1 1 calc R . .
C246 C 0.6291(7) 0.4999(5) 0.6669(7) 0.089(3) Uani 1 1 d DU . .
H246 H 0.5984 0.5051 0.6347 0.107 Uiso 1 1 calc R . .
O247 O 0.6373(6) 0.4736(5) 0.5675(5) 0.101(3) Uani 1 1 d DU . .
O248 O 0.6447(6) 0.3905(4) 0.5945(5) 0.089(4) Uani 1 1 d DU . .
O249 O 0.5983(6) 0.3885(4) 0.6850(5) 0.087(4) Uani 1 1 d DU . .
C250 C 0.6402(10) 0.5393(4) 0.7022(7) 0.097(4) Uani 1 1 d DU . .
H25A H 0.6750 0.5359 0.7298 0.116 Uiso 1 1 calc R . .
H25B H 0.6116 0.5422 0.7200 0.116 Uiso 1 1 calc R . .
S251 S 0.6423(5) 0.5861(3) 0.6645(4) 0.186(5) Uani 1 1 d DU . .
C252 C 0.6613(4) 0.6258(3) 0.7114(5) 0.326(14) Uiso 1 1 d GDU . .
C253 C 0.6715(13) 0.6661(4) 0.6966(7) 0.336(14) Uiso 1 1 d GDU . .
H253 H 0.6681 0.6721 0.6608 0.403 Uiso 1 1 calc R . .
C254 C 0.6867(13) 0.6975(4) 0.7344(8) 0.340(14) Uiso 1 1 d GDU . .
H254 H 0.6937 0.7250 0.7243 0.408 Uiso 1 1 calc R . .
C255 C 0.6917(7) 0.6886(5) 0.7869(7) 0.334(13) Uiso 1 1 d GDU . .
C256 C 0.6815(13) 0.6483(6) 0.8016(6) 0.331(14) Uiso 1 1 d GDU . .
H256 H 0.6849 0.6422 0.8375 0.397 Uiso 1 1 calc R . .
C257 C 0.6663(13) 0.6169(5) 0.7639(6) 0.325(14) Uiso 1 1 d GDU . .
H257 H 0.6594 0.5893 0.7740 0.390 Uiso 1 1 calc R . .
C258 C 0.7085(9) 0.7234(7) 0.8288(9) 0.329(13) Uiso 1 1 d DU . .
O259 O 0.6925(14) 0.7216(9) 0.8668(10) 0.289(14) Uiso 1 1 d DU . .
O260 O 0.7370(16) 0.7510(9) 0.8217(13) 0.339(14) Uiso 1 1 d DU . .
O261 O 0.6536(9) 0.5280(6) 0.4526(7) 0.139(4) Uani 1 1 d DU . .
C262 C 0.6383(9) 0.4937(7) 0.4163(8) 0.145(4) Uani 1 1 d DU . .
H262 H 0.6508 0.5007 0.3850 0.174 Uiso 1 1 calc R . .
C263 C 0.6670(11) 0.4551(6) 0.4401(8) 0.144(4) Uani 1 1 d DU . .
H263 H 0.7071 0.4581 0.4506 0.172 Uiso 1 1 calc R . .
C264 C 0.6459(11) 0.4446(6) 0.4850(8) 0.132(4) Uani 1 1 d DU . .
H264 H 0.6065 0.4385 0.4726 0.158 Uiso 1 1 calc R . .
C265 C 0.6575(10) 0.4800(6) 0.5230(6) 0.120(4) Uani 1 1 d DU . .
H265 H 0.6976 0.4827 0.5368 0.144 Uiso 1 1 calc R . .
C266 C 0.6363(11) 0.5208(6) 0.4986(8) 0.129(4) Uani 1 1 d DU . .
H266 H 0.5961 0.5198 0.4880 0.155 Uiso 1 1 calc R . .
O267 O 0.5805(8) 0.4918(7) 0.3985(7) 0.154(4) Uani 1 1 d DU . .
O268 O 0.6469(9) 0.4232(7) 0.3992(8) 0.155(5) Uani 1 1 d DU . .
O269 O 0.6765(9) 0.4075(6) 0.5093(8) 0.148(6) Uani 1 1 d DU . .
C270 C 0.6555(12) 0.5592(6) 0.5347(10) 0.134(5) Uani 1 1 d DU . .
H27A H 0.6946 0.5631 0.5397 0.161 Uiso 1 1 calc R . .
H27B H 0.6507 0.5529 0.5696 0.161 Uiso 1 1 calc R . .
S271 S 0.6220(5) 0.6080(3) 0.5116(5) 0.169(4) Uani 1 1 d DU . .
O281 O 0.4845(10) 0.5491(7) 0.2944(8) 0.173(4) Uani 1 1 d DU B .
C282 C 0.4509(9) 0.5148(9) 0.2690(13) 0.182(4) Uani 1 1 d DU . .
H282 H 0.4309 0.5256 0.2334 0.218 Uiso 1 1 calc R . .
C283 C 0.4860(14) 0.4811(10) 0.2591(13) 0.191(6) Uiso 1 1 d DU . .
H283 H 0.5082 0.4904 0.2359 0.230 Uiso 1 1 calc R . .
C284 C 0.5192(12) 0.4711(9) 0.3133(13) 0.179(6) Uiso 1 1 d DU . .
H284 H 0.4938 0.4616 0.3331 0.215 Uiso 1 1 calc R . .
C285 C 0.5532(9) 0.5044(7) 0.3453(8) 0.165(4) Uani 1 1 d DU B .
H285 H 0.5784 0.5170 0.3272 0.198 Uiso 1 1 calc R . .
C286 C 0.5092(8) 0.5336(7) 0.3468(9) 0.170(4) Uani 1 1 d DU . .
H286 H 0.4846 0.5247 0.3678 0.204 Uiso 1 1 calc R A 1
O287 O 0.4102(10) 0.4999(7) 0.2916(8) 0.172(4) Uani 1 1 d DU . .
O288 O 0.4573(15) 0.4416(12) 0.2414(15) 0.266(12) Uiso 1 1 d DU . .
O289 O 0.5606(13) 0.4387(10) 0.3202(12) 0.225(10) Uiso 1 1 d DU . .
C290 C 0.5430(9) 0.5735(5) 0.3651(10) 0.171(4) Uani 0.50 1 d PDU B 1
H29A H 0.5619 0.5802 0.3386 0.206 Uiso 0.50 1 calc PR B 1
H29B H 0.5708 0.5670 0.3984 0.206 Uiso 0.50 1 calc PR B 1
S291 S 0.5079(5) 0.6196(4) 0.3753(5) 0.112(5) Uiso 0.50 1 d PDU B 1
C292 C 0.5080(4) 0.6538(4) 0.3241(5) 0.124(8) Uiso 0.50 1 d PGDU B 1
C293 C 0.4973(10) 0.6388(5) 0.2729(6) 0.120(8) Uiso 0.50 1 d PGDU B 1
H293 H 0.4899 0.6098 0.2658 0.144 Uiso 0.50 1 calc PR B 1
C294 C 0.4975(10) 0.6661(6) 0.2321(6) 0.116(7) Uiso 0.50 1 d PGDU B 1
H294 H 0.4902 0.6559 0.1971 0.139 Uiso 0.50 1 calc PR B 1
C295 C 0.5083(6) 0.7085(5) 0.2426(6) 0.118(7) Uiso 0.50 1 d PGDU B 1
C296 C 0.5190(11) 0.7235(4) 0.2937(7) 0.111(8) Uiso 0.50 1 d PGDU B 1
H296 H 0.5264 0.7525 0.3009 0.134 Uiso 0.50 1 calc PR B 1
C297 C 0.5189(10) 0.6961(4) 0.3345(6) 0.117(8) Uiso 0.50 1 d PGDU B 1
H297 H 0.5262 0.7064 0.3695 0.140 Uiso 0.50 1 calc PR B 1
C298 C 0.5085(7) 0.7391(6) 0.1975(8) 0.122(7) Uiso 0.50 1 d PDU B 1
O299 O 0.5152(12) 0.7758(6) 0.2080(9) 0.111(8) Uiso 0.50 1 d PDU B 1
O300 O 0.5020(13) 0.7253(8) 0.1541(7) 0.123(8) Uiso 0.50 1 d PDU B 1
C29' C 0.5430(9) 0.5735(5) 0.3651(10) 0.171(4) Uani 0.50 1 d PDU B 2
H29C H 0.5529 0.5679 0.4034 0.206 Uiso 0.50 1 calc PR B 2
H29D H 0.5126 0.5935 0.3593 0.206 Uiso 0.50 1 calc PR B 2
S29A S 0.5945(9) 0.6113(6) 0.3666(8) 0.197(9) Uiso 0.50 1 d PDU B 2
C29B C 0.5718(7) 0.6470(5) 0.3155(7) 0.128(9) Uiso 0.50 1 d PGDU B 2
C29C C 0.6048(8) 0.6579(9) 0.2845(10) 0.140(10) Uiso 0.50 1 d PGDU B 2
H29E H 0.6396 0.6458 0.2912 0.168 Uiso 0.50 1 calc PR B 2
C29D C 0.5867(10) 0.6865(9) 0.2436(11) 0.135(9) Uiso 0.50 1 d PGDU B 2
H29F H 0.6092 0.6939 0.2224 0.163 Uiso 0.50 1 calc PR B 2
C29E C 0.5357(9) 0.7041(7) 0.2337(9) 0.124(6) Uiso 0.50 1 d PGDU B 2
C29F C 0.5028(9) 0.6932(9) 0.2647(11) 0.121(7) Uiso 0.50 1 d PGDU B 2
H29G H 0.4680 0.7053 0.2580 0.145 Uiso 0.50 1 calc PR B 2
C29G C 0.5209(8) 0.6646(8) 0.3056(10) 0.124(7) Uiso 0.50 1 d PGDU B 2
H29H H 0.4984 0.6572 0.3268 0.149 Uiso 0.50 1 calc PR B 2
C29H C 0.5158(13) 0.7359(10) 0.1883(12) 0.124(7) Uiso 0.50 1 d PDU B 2
O29I O 0.4743(13) 0.7548(12) 0.1807(15) 0.130(9) Uiso 0.50 1 d PDU B 2
O29J O 0.5503(14) 0.7440(13) 0.1679(15) 0.139(9) Uiso 0.50 1 d PDU B 2
O301 O 0.2726(9) 0.5397(7) 0.2676(9) 0.162(4) Uani 1 1 d DU . .
C302 C 0.2438(11) 0.5007(7) 0.2603(8) 0.154(4) Uani 1 1 d DU . .
H302 H 0.2052 0.5047 0.2398 0.185 Uiso 1 1 calc R . .
C303 C 0.2704(10) 0.4696(8) 0.2350(13) 0.161(5) Uiso 1 1 d DU . .
H303 H 0.2651 0.4781 0.1976 0.193 Uiso 1 1 calc R . .
C304 C 0.3289(10) 0.4675(8) 0.2620(11) 0.158(4) Uani 1 1 d DU . .
H304 H 0.3350 0.4556 0.2981 0.190 Uiso 1 1 calc R . .
C305 C 0.3546(8) 0.5094(8) 0.2655(12) 0.167(4) Uani 1 1 d DU . .
H305 H 0.3509 0.5205 0.2294 0.201 Uiso 1 1 calc R . .
C306 C 0.3293(9) 0.5389(6) 0.2947(12) 0.157(4) Uani 1 1 d DU . .
H306 H 0.3336 0.5266 0.3303 0.189 Uiso 1 1 calc R . .
O307 O 0.2486(8) 0.4829(7) 0.3113(8) 0.160(4) Uani 1 1 d DU . .
O308 O 0.2369(10) 0.4327(8) 0.2360(10) 0.190(9) Uiso 1 1 d DU . .
O309 O 0.3445(12) 0.4369(8) 0.2281(10) 0.195(7) Uani 1 1 d DU . .
C310 C 0.3535(11) 0.5838(5) 0.3029(11) 0.155(5) Uani 1 1 d DU . .
H31A H 0.3498 0.5980 0.2688 0.186 Uiso 1 1 calc R . .
H31B H 0.3919 0.5833 0.3236 0.186 Uiso 1 1 calc R . .
S311 S 0.3131(3) 0.6085(2) 0.3385(3) 0.144(3) Uani 1 1 d DU . .
C312 C 0.3295(3) 0.6617(3) 0.3427(3) 0.100(4) Uani 1 1 d GDU . .
C313 C 0.3724(4) 0.6767(3) 0.3266(4) 0.093(4) Uani 1 1 d GDU . .
H313 H 0.3935 0.6579 0.3130 0.111 Uiso 1 1 calc R . .
C314 C 0.3845(4) 0.7193(3) 0.3304(5) 0.090(4) Uani 1 1 d GDU . .
H314 H 0.4139 0.7296 0.3193 0.108 Uiso 1 1 calc R . .
C315 C 0.3537(4) 0.7468(3) 0.3503(3) 0.093(4) Uani 1 1 d GDU . .
C316 C 0.3107(4) 0.7318(3) 0.3664(5) 0.096(4) Uani 1 1 d GDU . .
H316 H 0.2896 0.7506 0.3800 0.115 Uiso 1 1 calc R . .
C317 C 0.2986(4) 0.6892(3) 0.3626(4) 0.102(4) Uani 1 1 d GDU . .
H317 H 0.2692 0.6788 0.3736 0.123 Uiso 1 1 calc R . .
C318 C 0.3663(4) 0.7943(5) 0.3549(3) 0.089(5) Uiso 1 1 d DU . .
O319 O 0.3373(5) 0.8161(4) 0.3723(6) 0.112(5) Uiso 1 1 d DU . .
O320 O 0.4035(5) 0.8074(4) 0.3417(5) 0.101(5) Uiso 1 1 d DU . .
O321 O 0.1355(8) 0.5043(6) 0.3768(8) 0.155(4) Uani 1 1 d DU . .
C322 C 0.1443(12) 0.4631(7) 0.3993(7) 0.156(4) Uani 1 1 d DU . .
H322 H 0.1105 0.4571 0.4089 0.188 Uiso 1 1 calc R . .
C323 C 0.1463(13) 0.4291(8) 0.3619(11) 0.165(4) Uani 1 1 d DU . .
H323 H 0.1164 0.4320 0.3285 0.198 Uiso 1 1 calc R . .
C324 C 0.1990(13) 0.4385(7) 0.3531(12) 0.167(5) Uiso 1 1 d DU . .
H324 H 0.2293 0.4352 0.3862 0.200 Uiso 1 1 calc R . .
C325 C 0.2009(11) 0.4799(8) 0.3284(11) 0.165(4) Uani 1 1 d DU . .
H325 H 0.1711 0.4783 0.2947 0.198 Uiso 1 1 calc R . .
C326 C 0.1819(11) 0.5120(8) 0.3591(13) 0.161(4) Uani 1 1 d DU . .
H326 H 0.2121 0.5146 0.3924 0.194 Uiso 1 1 calc R . .
O327 O 0.1851(7) 0.4637(7) 0.4492(8) 0.152(4) Uani 1 1 d DU . .
O328 O 0.1390(10) 0.3915(8) 0.3910(9) 0.173(6) Uiso 1 1 d DU . .
O329 O 0.1996(11) 0.4052(9) 0.3154(11) 0.193(7) Uiso 1 1 d DU . .
C330 C 0.1779(8) 0.5562(6) 0.3340(10) 0.161(6) Uiso 1 1 d DU . .
H33A H 0.1469 0.5564 0.3019 0.193 Uiso 1 1 calc R . .
H33B H 0.2108 0.5610 0.3229 0.193 Uiso 1 1 calc R . .
S331 S 0.1705(4) 0.5992(4) 0.3754(5) 0.207(5) Uiso 1 1 d DU . .
C332 C 0.1021(5) 0.6102(4) 0.3579(4) 0.186(9) Uiso 1 1 d GDU . .
C333 C 0.0844(6) 0.6496(4) 0.3681(7) 0.178(9) Uiso 1 1 d GDU . .
H333 H 0.1097 0.6705 0.3846 0.214 Uiso 1 1 calc R . .
C334 C 0.0296(6) 0.6585(5) 0.3540(7) 0.197(9) Uiso 1 1 d GDU . .
H334 H 0.0175 0.6854 0.3610 0.236 Uiso 1 1 calc R . .
C335 C -0.0075(5) 0.6279(6) 0.3298(5) 0.211(8) Uiso 1 1 d GDU . .
C336 C 0.0102(5) 0.5885(6) 0.3196(7) 0.200(9) Uiso 1 1 d GDU . .
H336 H -0.0151 0.5675 0.3030 0.240 Uiso 1 1 calc R . .
C337 C 0.0650(5) 0.5796(4) 0.3336(7) 0.191(9) Uiso 1 1 d GDU . .
H337 H 0.0771 0.5527 0.3266 0.230 Uiso 1 1 calc R . .
C338 C -0.0683(7) 0.6374(8) 0.3139(7) 0.252(10) Uiso 1 1 d DU . .
O339 O -0.0825(8) 0.6733(8) 0.3137(14) 0.295(14) Uiso 1 1 d DU . .
O340 O -0.0990(6) 0.6084(9) 0.3022(14) 0.285(14) Uiso 1 1 d DU . .
O341 O 0.1699(9) 0.4747(7) 0.5852(9) 0.168(4) Uani 1 1 d DU . .
C342 C 0.2086(8) 0.4422(7) 0.6052(10) 0.155(4) Uani 1 1 d DU . .
H342 H 0.2004 0.4318 0.6376 0.187 Uiso 1 1 calc R . .
C343 C 0.2076(12) 0.4042(8) 0.5726(8) 0.161(5) Uiso 1 1 d DU . .
H343 H 0.1725 0.3897 0.5690 0.193 Uiso 1 1 calc R . .
C344 C 0.2073(12) 0.4186(8) 0.5193(9) 0.159(4) Uani 1 1 d DU . .
H344 H 0.2444 0.4300 0.5243 0.190 Uiso 1 1 calc R . .
C345 C 0.1714(12) 0.4543(8) 0.4967(8) 0.158(4) Uani 1 1 d DU . .
H345 H 0.1338 0.4432 0.4859 0.190 Uiso 1 1 calc R . .
C346 C 0.1732(14) 0.4888(9) 0.5348(10) 0.170(5) Uani 1 1 d DU . .
H346 H 0.2090 0.5029 0.5410 0.204 Uiso 1 1 calc R . .
O347 O 0.2592(7) 0.4638(6) 0.6241(7) 0.131(4) Uani 1 1 d DU . .
O348 O 0.2504(10) 0.3761(8) 0.6024(10) 0.192(7) Uani 1 1 d DU . .
O349 O 0.2052(10) 0.3813(7) 0.4863(10) 0.177(6) Uani 1 1 d DU . .
C350 C 0.1301(14) 0.5241(10) 0.5212(10) 0.177(7) Uiso 1 1 d DU . .
H35A H 0.0941 0.5116 0.5050 0.212 Uiso 1 1 calc R . .
H35B H 0.1381 0.5437 0.4955 0.212 Uiso 1 1 calc R . .
S351 S 0.1298(7) 0.5521(6) 0.5802(7) 0.282(8) Uiso 1 1 d DU . .
C352 C 0.0889(7) 0.5962(6) 0.5650(7) 0.42(2) Uiso 1 1 d GDU . .
C353 C 0.0603(15) 0.6094(10) 0.5991(11) 0.43(2) Uiso 1 1 d GDU . .
H353 H 0.0631 0.5944 0.6307 0.511 Uiso 1 1 calc R . .
C354 C 0.0276(15) 0.6448(10) 0.5869(13) 0.43(2) Uiso 1 1 d GDU . .
H354 H 0.0080 0.6538 0.6102 0.520 Uiso 1 1 calc R . .
C355 C 0.0235(9) 0.6668(6) 0.5407(12) 0.436(19) Uiso 1 1 d GDU . .
C356 C 0.0521(15) 0.6536(10) 0.5067(13) 0.44(2) Uiso 1 1 d GDU . .
H356 H 0.0493 0.6687 0.4751 0.523 Uiso 1 1 calc R . .
C357 C 0.0849(15) 0.6183(10) 0.5188(11) 0.43(2) Uiso 1 1 d GDU . .
H357 H 0.1044 0.6092 0.4956 0.517 Uiso 1 1 calc R . .
C358 C -0.0128(11) 0.7060(8) 0.5273(16) 0.436(19) Uiso 1 1 d DU . .
O359 O -0.026(2) 0.7231(13) 0.5621(19) 0.45(2) Uiso 1 1 d DU . .
O360 O -0.027(2) 0.7179(13) 0.4825(17) 0.44(2) Uiso 1 1 d DU . .
C1S C 0.9707(9) 0.2580(6) 0.9966(10) 0.098(4) Uani 1 1 d DU . .
H1S1 H 0.9692 0.2639 1.0328 0.118 Uiso 1 1 calc R . .
H1S2 H 0.9951 0.2338 0.9978 0.118 Uiso 1 1 calc R . .
C2S C 0.9901(10) 0.2959(6) 0.9736(10) 0.105(4) Uani 1 1 d DU . .
H2S1 H 0.9691 0.3205 0.9793 0.126 Uiso 1 1 calc R . .
H2S2 H 1.0282 0.3010 0.9935 0.126 Uiso 1 1 calc R . .
O3S O 0.9865(7) 0.2940(4) 0.9190(7) 0.109(4) Uani 1 1 d DU . .
C4S C 0.9322(10) 0.2824(7) 0.8859(10) 0.101(4) Uani 1 1 d DU . .
H4S1 H 0.9066 0.3052 0.8872 0.122 Uiso 1 1 calc R . .
H4S2 H 0.9328 0.2793 0.8490 0.122 Uiso 1 1 calc R . .
C5S C 0.9145(10) 0.2446(6) 0.9030(9) 0.093(4) Uani 1 1 d DU . .
H5S1 H 0.9389 0.2215 0.8999 0.111 Uiso 1 1 calc R . .
H5S2 H 0.8780 0.2378 0.8803 0.111 Uiso 1 1 calc R . .
N6S N 0.9136(7) 0.2484(5) 0.9598(7) 0.088(3) Uani 1 1 d DU . .
C7S C 0.8836(8) 0.2126(5) 0.9782(9) 0.081(3) Uani 1 1 d DU . .
H7S H 0.8511 0.2057 0.9485 0.097 Uiso 1 1 calc R . .
C8S C 0.9166(8) 0.1724(5) 0.9934(8) 0.078(3) Uani 1 1 d DU . .
H8S1 H 0.9548 0.1800 1.0095 0.094 Uiso 1 1 calc R . .
H8S2 H 0.9143 0.1560 0.9612 0.094 Uiso 1 1 calc R . .
C9S C 0.8977(8) 0.1446(6) 1.0324(8) 0.075(3) Uani 1 1 d DU . .
C10S C 0.8405(9) 0.1519(6) 1.0260(9) 0.079(3) Uani 1 1 d DU . .
H10S H 0.8210 0.1453 0.9885 0.095 Uiso 1 1 calc R . .
C11S C 0.8265(9) 0.1988(6) 1.0359(10) 0.085(3) Uani 1 1 d DU . .
H11C H 0.7892 0.2049 1.0145 0.102 Uiso 1 1 calc R . .
H11D H 0.8281 0.2022 1.0734 0.102 Uiso 1 1 calc R . .
C12S C 0.8646(8) 0.2302(5) 1.0220(8) 0.084(3) Uani 1 1 d DU . .
H12S H 0.8958 0.2365 1.0534 0.100 Uiso 1 1 calc R . .
C13S C 0.9414(8) 0.1547(5) 1.0867(8) 0.088(5) Uani 1 1 d DU . .
H13C H 0.9774 0.1484 1.0837 0.131 Uiso 1 1 calc R . .
H13D H 0.9344 0.1375 1.1146 0.131 Uiso 1 1 calc R . .
H13E H 0.9393 0.1845 1.0952 0.131 Uiso 1 1 calc R . .
O14S O 0.8332(6) 0.2686(4) 1.0028(6) 0.086(3) Uani 1 1 d DU . .
C15S C 0.9067(8) 0.0987(5) 1.0199(8) 0.073(3) Uani 1 1 d DU . .
H15S H 0.8838 0.0945 0.9829 0.087 Uiso 1 1 calc R . .
C16S C 0.8818(8) 0.0682(6) 1.0541(9) 0.076(3) Uani 1 1 d DU . .
H16S H 0.9049 0.0723 1.0911 0.091 Uiso 1 1 calc R . .
C17S C 0.8299(7) 0.0772(5) 1.0557(9) 0.078(3) Uani 1 1 d DU . .
H17A H 0.8236 0.0625 1.0862 0.094 Uiso 1 1 calc R . .
H17B H 0.8042 0.0658 1.0235 0.094 Uiso 1 1 calc R . .
C18S C 0.8181(9) 0.1232(6) 1.0597(9) 0.082(4) Uani 1 1 d DU . .
H18A H 0.8328 0.1319 1.0969 0.098 Uiso 1 1 calc R . .
H18B H 0.7785 0.1270 1.0499 0.098 Uiso 1 1 calc R . .
C19S C 0.9633(8) 0.0844(6) 1.0198(8) 0.075(3) Uani 1 1 d DU . .
H19S H 0.9922 0.1038 1.0265 0.090 Uiso 1 1 calc R . .
C20S C 0.9720(8) 0.0389(5) 1.0087(8) 0.074(3) Uani 1 1 d DU . .
H20A H 1.0109 0.0336 1.0141 0.089 Uiso 1 1 calc R . .
H20B H 0.9526 0.0322 0.9716 0.089 Uiso 1 1 calc R . .
C21S C 0.9512(8) 0.0106(6) 1.0458(8) 0.077(3) Uani 1 1 d DU . .
C22S C 0.8937(8) 0.0212(6) 1.0398(9) 0.076(3) Uani 1 1 d DU . .
H22S H 0.8758 0.0190 1.0011 0.091 Uiso 1 1 calc R . .
C23S C 0.9894(10) 0.0156(6) 1.1036(9) 0.098(6) Uani 1 1 d DU . .
H23C H 0.9765 -0.0024 1.1274 0.146 Uiso 1 1 calc R . .
H23D H 0.9894 0.0449 1.1147 0.146 Uiso 1 1 calc R . .
H23E H 1.0261 0.0073 1.1047 0.146 Uiso 1 1 calc R . .
C24S C 0.9504(7) -0.0358(6) 1.0361(9) 0.078(3) Uani 1 1 d DU . .
H24S H 0.9503 -0.0403 0.9988 0.093 Uiso 1 1 calc R . .
C25S C 0.8924(8) -0.0512(5) 1.0417(9) 0.079(3) Uani 1 1 d DU . .
H25S H 0.8688 -0.0542 1.0047 0.095 Uiso 1 1 calc R . .
C26S C 0.8687(9) -0.0155(5) 1.0640(9) 0.079(3) Uani 1 1 d DU . .
H26A H 0.8809 -0.0152 1.1030 0.095 Uiso 1 1 calc R . .
H26B H 0.8289 -0.0155 1.0515 0.095 Uiso 1 1 calc R . .
O27S O 0.9913(6) -0.0599(4) 1.0678(6) 0.086(3) Uani 1 1 d DU . .
C28S C 1.0335(10) -0.0710(7) 1.0522(12) 0.095(5) Uani 1 1 d DU . .
N31S N 0.8922(7) -0.0931(5) 1.0657(7) 0.089(3) Uani 1 1 d DU . .
C32S C 0.9122(10) -0.1280(6) 1.0358(8) 0.092(4) Uani 1 1 d DU . .
H32A H 0.9520 -0.1266 1.0454 0.111 Uiso 1 1 calc R . .
H32B H 0.9026 -0.1555 1.0480 0.111 Uiso 1 1 calc R . .
C33S C 0.8902(11) -0.1263(7) 0.9764(9) 0.096(5) Uani 1 1 d DU . .
H33S H 0.8524 -0.1275 0.9604 0.115 Uiso 1 1 calc R . .
C34S C 0.9218(11) -0.1231(6) 0.9476(10) 0.096(6) Uani 1 1 d DU . .
H34A H 0.9596 -0.1219 0.9633 0.115 Uiso 1 1 calc R . .
H34B H 0.9075 -0.1221 0.9103 0.115 Uiso 1 1 calc R . .
C35S C 0.8371(10) -0.1039(7) 1.0676(10) 0.094(4) Uani 1 1 d U . .
H35C H 0.8167 -0.1175 1.0342 0.113 Uiso 1 1 calc R . .
H35D H 0.8177 -0.0782 1.0723 0.113 Uiso 1 1 calc R . .
C36S C 0.8416(10) -0.1348(7) 1.1149(9) 0.103(4) Uani 1 1 d U . .
H36A H 0.8102 -0.1322 1.1288 0.123 Uiso 1 1 calc R . .
H36B H 0.8451 -0.1643 1.1047 0.123 Uiso 1 1 calc R . .
C37S C 0.8886(10) -0.1207(8) 1.1513(10) 0.111(5) Uani 1 1 d U . .
H37A H 0.9094 -0.1452 1.1693 0.134 Uiso 1 1 calc R . .
H37B H 0.8790 -0.1034 1.1783 0.134 Uiso 1 1 calc R . .
C38S C 0.9216(10) -0.0964(7) 1.1272(9) 0.103(4) Uani 1 1 d U . .
H38A H 0.9572 -0.1100 1.1332 0.124 Uiso 1 1 calc R . .
H38B H 0.9273 -0.0680 1.1429 0.124 Uiso 1 1 calc R . .
O29S O 1.0372(6) -0.0609(6) 1.0079(8) 0.114(5) Uani 1 1 d U . .
C30S C 1.0737(10) -0.0922(8) 1.0950(12) 0.118(7) Uani 1 1 d U . .
C51S C 0.3976(18) 0.4077(15) 0.4706(15) 0.275(11) Uiso 1 1 d DU . .
H51A H 0.4006 0.3870 0.4991 0.330 Uiso 1 1 calc R . .
H51B H 0.3592 0.4160 0.4570 0.330 Uiso 1 1 calc R . .
C52S C 0.415(2) 0.3877(16) 0.4275(19) 0.286(11) Uiso 1 1 d DU . .
H52A H 0.4194 0.3574 0.4359 0.343 Uiso 1 1 calc R . .
H52B H 0.3842 0.3902 0.3952 0.343 Uiso 1 1 calc R . .
O53S O 0.4614(12) 0.4004(12) 0.4133(12) 0.295(11) Uiso 1 1 d DU . .
C54S C 0.4858(17) 0.4403(10) 0.4385(18) 0.294(11) Uiso 1 1 d DU . .
H54A H 0.5222 0.4434 0.4340 0.352 Uiso 1 1 calc R . .
H54B H 0.4636 0.4643 0.4207 0.352 Uiso 1 1 calc R . .
C55S C 0.4897(14) 0.4413(14) 0.4929(17) 0.281(11) Uiso 1 1 d DU . .
H55A H 0.5122 0.4651 0.5106 0.337 Uiso 1 1 calc R . .
H55B H 0.5051 0.4148 0.5104 0.337 Uiso 1 1 calc R . .
N56S N 0.4315(13) 0.4467(9) 0.4933(13) 0.263(9) Uiso 1 1 d DU . .
C57S C 0.4229(13) 0.4675(10) 0.5423(13) 0.232(8) Uiso 1 1 d DU . .
H57S H 0.4441 0.4507 0.5732 0.278 Uiso 1 1 calc R . .
C58S C 0.4438(12) 0.5120(9) 0.5516(12) 0.220(9) Uiso 1 1 d DU . .
H58A H 0.4801 0.5131 0.5463 0.265 Uiso 1 1 calc R . .
H58B H 0.4476 0.5198 0.5886 0.265 Uiso 1 1 calc R . .
C59S C 0.4072(12) 0.5443(9) 0.5149(13) 0.219(8) Uiso 1 1 d DU . .
C60S C 0.3519(12) 0.5388(10) 0.5177(15) 0.229(8) Uiso 1 1 d DU . .
H60S H 0.3531 0.5420 0.5556 0.274 Uiso 1 1 calc R . .
C61S C 0.3304(14) 0.4929(10) 0.5005(13) 0.232(9) Uiso 1 1 d DU . .
H61A H 0.2921 0.4904 0.4998 0.278 Uiso 1 1 calc R . .
H61B H 0.3333 0.4866 0.4648 0.278 Uiso 1 1 calc R . .
C62S C 0.3650(14) 0.4626(10) 0.5407(12) 0.237(9) Uiso 1 1 d DU . .
H62S H 0.3530 0.4331 0.5311 0.284 Uiso 1 1 calc R . .
C63S C 0.4228(15) 0.5372(9) 0.4623(12) 0.243(15) Uiso 1 1 d DU . .
H63A H 0.4614 0.5423 0.4687 0.364 Uiso 1 1 calc R . .
H63B H 0.4022 0.5566 0.4353 0.364 Uiso 1 1 calc R . .
H63C H 0.4143 0.5082 0.4503 0.364 Uiso 1 1 calc R . .
O64S O 0.3578(13) 0.4734(12) 0.5920(11) 0.260(12) Uiso 1 1 d DU . .
C65S C 0.4261(12) 0.5875(8) 0.5364(14) 0.218(8) Uiso 1 1 d DU . .
H65S H 0.4248 0.5872 0.5738 0.261 Uiso 1 1 calc R . .
C66S C 0.3847(11) 0.6235(9) 0.5079(15) 0.224(8) Uiso 1 1 d DU . .
H66S H 0.3882 0.6255 0.4714 0.269 Uiso 1 1 calc R . .
C67S C 0.3302(12) 0.6168(10) 0.5016(18) 0.230(9) Uiso 1 1 d DU . .
H67A H 0.3089 0.6355 0.4735 0.277 Uiso 1 1 calc R . .
H67B H 0.3221 0.6243 0.5347 0.277 Uiso 1 1 calc R . .
C68S C 0.3131(13) 0.5712(10) 0.4875(17) 0.234(9) Uiso 1 1 d DU . .
H68A H 0.2777 0.5665 0.4938 0.281 Uiso 1 1 calc R . .
H68B H 0.3084 0.5670 0.4495 0.281 Uiso 1 1 calc R . .
C69S C 0.4844(12) 0.6007(10) 0.5392(15) 0.216(9) Uiso 1 1 d DU . .
H69S H 0.5071 0.5841 0.5248 0.259 Uiso 1 1 calc R . .
C70S C 0.5020(13) 0.6418(9) 0.5665(14) 0.224(9) Uiso 1 1 d DU . .
H70C H 0.5395 0.6479 0.5670 0.269 Uiso 1 1 calc R . .
H70D H 0.5005 0.6403 0.6033 0.269 Uiso 1 1 calc R . .
C71S C 0.4642(12) 0.6769(9) 0.5367(14) 0.226(8) Uiso 1 1 d DU . .
C72S C 0.4078(12) 0.6666(9) 0.5360(16) 0.226(8) Uiso 1 1 d DU . .
H72S H 0.4128 0.6595 0.5738 0.272 Uiso 1 1 calc R . .
C73S C 0.4757(19) 0.6868(15) 0.4828(15) 0.265(16) Uiso 1 1 d DU . .
H73A H 0.4516 0.7092 0.4646 0.397 Uiso 1 1 calc R . .
H73B H 0.4694 0.6615 0.4609 0.397 Uiso 1 1 calc R . .
H73C H 0.5132 0.6958 0.4895 0.397 Uiso 1 1 calc R . .
C74S C 0.4739(11) 0.7183(9) 0.5648(15) 0.235(8) Uiso 1 1 d DU . .
H74S H 0.4830 0.7096 0.6026 0.282 Uiso 1 1 calc R . .
C75S C 0.4135(11) 0.7372(9) 0.5542(15) 0.250(8) Uiso 1 1 d DU C .
H75S H 0.4100 0.7389 0.5907 0.300 Uiso 1 1 calc R . .
C76S C 0.3713(12) 0.7057(9) 0.5294(19) 0.242(9) Uiso 1 1 d DU . .
H76A H 0.3535 0.7121 0.4919 0.290 Uiso 1 1 calc R . .
H76B H 0.3440 0.7029 0.5486 0.290 Uiso 1 1 calc R . .
O77S O 0.5166(12) 0.7423(10) 0.5642(13) 0.234(9) Uiso 1 1 d DU . .
C78S C 0.5590(16) 0.7414(17) 0.6079(18) 0.232(15) Uiso 1 1 d DU . .
N81S N 0.4065(11) 0.7806(7) 0.5377(9) 0.289(9) Uiso 1 1 d DU . .
C82S C 0.3516(10) 0.8011(11) 0.5222(13) 0.291(11) Uiso 0.50 1 d PDU C 1
H82A H 0.3307 0.7892 0.4880 0.349 Uiso 0.50 1 calc PR C 1
H82B H 0.3566 0.8314 0.5166 0.349 Uiso 0.50 1 calc PR C 1
C83S C 0.318(3) 0.797(3) 0.561(3) 0.289(12) Uiso 0.50 1 d PDU C 1
H83S H 0.2981 0.7720 0.5625 0.347 Uiso 0.50 1 calc PR C 1
C84S C 0.316(2) 0.829(4) 0.590(3) 0.29(2) Uiso 0.50 1 d PDU C 1
H84A H 0.3362 0.8533 0.5874 0.348 Uiso 0.50 1 calc PR C 1
H84B H 0.2959 0.8275 0.6144 0.348 Uiso 0.50 1 calc PR C 1
C82' C 0.3516(10) 0.8011(11) 0.5222(13) 0.291(11) Uiso 0.50 1 d PDU C 2
H82C H 0.3586 0.8310 0.5164 0.349 Uiso 0.50 1 calc PR C 2
H82D H 0.3398 0.8004 0.5545 0.349 Uiso 0.50 1 calc PR C 2
C83' C 0.3019(16) 0.7899(10) 0.478(3) 0.287(12) Uiso 0.50 1 d PDU C 2
H83' H 0.2956 0.7630 0.4620 0.345 Uiso 0.50 1 calc PR C 2
C84' C 0.2692(17) 0.8211(19) 0.465(4) 0.27(2) Uiso 0.50 1 d PDU C 2
H84C H 0.2777 0.8473 0.4820 0.328 Uiso 0.50 1 calc PR C 2
H84D H 0.2365 0.8178 0.4371 0.328 Uiso 0.50 1 calc PR C 2
C85S C 0.4378(11) 0.8121(10) 0.5777(12) 0.301(11) Uiso 1 1 d DU C .
H85A H 0.4731 0.8001 0.5972 0.361 Uiso 1 1 calc R . .
H85B H 0.4178 0.8186 0.6033 0.361 Uiso 1 1 calc R . .
C86S C 0.4464(15) 0.8528(10) 0.5491(18) 0.311(12) Uiso 1 1 d DU . .
H86A H 0.4823 0.8651 0.5661 0.373 Uiso 1 1 calc R C .
H86B H 0.4184 0.8738 0.5493 0.373 Uiso 1 1 calc R . .
C87S C 0.442(2) 0.8383(13) 0.4923(17) 0.307(12) Uiso 1 1 d DU C .
H87A H 0.4143 0.8547 0.4663 0.369 Uiso 1 1 calc R . .
H87B H 0.4769 0.8416 0.4846 0.369 Uiso 1 1 calc R . .
C88S C 0.4260(16) 0.7917(12) 0.4910(12) 0.297(11) Uiso 1 1 d DU C .
H88A H 0.3972 0.7858 0.4580 0.356 Uiso 1 1 calc R . .
H88B H 0.4575 0.7740 0.4912 0.356 Uiso 1 1 calc R . .
Na1 Na 0.6302(3) 0.3446(3) 0.8297(3) 0.074(2) Uiso 1 1 d U . .
Na2 Na 0.8415(3) 0.2912(3) 0.6792(3) 0.089(3) Uiso 1 1 d U . .
Na3 Na 0.3223(6) 0.3385(5) 0.7581(5) 0.164(5) Uiso 1 1 d U . .
Na4 Na 0.9395(6) 0.3370(6) 1.3088(6) 0.187(6) Uiso 1 1 d U . .
Na5 Na 0.5482(6) 0.3429(5) 0.9423(6) 0.170(5) Uiso 1 1 d U . .
Na6 Na 0.7316(7) 0.3398(6) 1.2084(7) 0.201(6) Uiso 1 1 d U . .
Na7 Na 0.7348(7) 0.3155(6) 0.9823(7) 0.200(6) Uiso 1 1 d U . .
Na8 Na 0.7880(9) 0.4144(7) 0.7013(8) 0.238(8) Uiso 1 1 d U . .
Na9 Na 0.7521(9) -0.1818(8) 0.8753(9) 0.254(9) Uiso 1 1 d U . .
Na10 Na 1.1328(13) 0.2978(11) 0.7653(13) 0.326(13) Uiso 1 1 d U . .
Na11 Na 0.8629(16) -0.1565(14) 0.7029(16) 0.386(18) Uiso 1 1 d U . .
Na12 Na 1.1831(13) 0.3430(11) 1.2003(13) 0.328(13) Uiso 1 1 d U . .
Na13 Na 0.722(2) 0.4177(19) 0.357(2) 0.48(3) Uiso 1 1 d U . .
Na14 Na 1.0641(14) 0.3580(12) 1.4002(14) 0.355(16) Uiso 1 1 d U . .
O1W O 0.6887(5) 0.3549(4) 0.7716(5) 0.071(4) Uiso 1 1 d U . .
O2W O 0.5833(6) 0.2990(5) 0.7602(6) 0.089(4) Uiso 1 1 d U . .
O3W O 0.6776(6) 0.3980(5) 0.8874(6) 0.095(5) Uiso 1 1 d U . .
O4W O 0.5482(7) 0.3359(6) 0.8553(7) 0.128(6) Uiso 1 1 d U . .
O5W O 0.7733(7) 0.3382(6) 0.6530(7) 0.123(6) Uiso 1 1 d U . .
O6W O 0.8746(8) 0.3344(7) 0.7597(8) 0.145(7) Uiso 1 1 d U . .
O7W O 0.9072(9) 0.3276(8) 0.6501(9) 0.173(8) Uiso 1 1 d U . .
O8W O 0.2482(12) 0.2922(10) 0.7160(12) 0.218(11) Uiso 1 1 d U . .
O9W O 0.655(2) -0.1463(17) 0.810(2) 0.33(2) Uiso 1 1 d U . .
O10W O 0.2720(9) 0.3485(7) 0.8173(9) 0.157(7) Uiso 1 1 d U . .
O11W O 0.699(2) -0.2021(19) 0.930(2) 0.37(3) Uiso 1 1 d U . .
O12W O 0.9857(14) 0.3133(12) 1.3907(14) 0.249(14) Uiso 1 1 d U . .
O13W O 1.0097(16) 0.3879(13) 1.3247(15) 0.269(16) Uiso 1 1 d U . .
O14W O 0.878(3) 0.389(2) 1.333(3) 0.40(3) Uiso 1 1 d U . .
O15W O 0.3965(15) 0.3165(13) 0.8300(15) 0.259(14) Uiso 1 1 d U . .
O16W O 0.7354(16) -0.1198(11) 0.8089(15) 0.272(16) Uiso 1 1 d U . .
O17W O 0.8159(9) 0.2549(8) 0.5954(9) 0.159(7) Uiso 1 1 d U . .
O18W O 0.6020(10) 0.4048(9) 0.9446(10) 0.191(9) Uiso 1 1 d U . .
O19W O 0.4896(10) 0.2779(9) 0.9274(10) 0.182(9) Uiso 1 1 d U . .
O20W O 0.5632(15) 0.3402(13) 1.0283(15) 0.261(15) Uiso 1 1 d U . .
O21W O 1.1133(19) 0.3157(16) 1.4689(19) 0.315(19) Uiso 1 1 d U . .
O22W O 0.7020(12) 0.3296(11) 1.2813(12) 0.221(11) Uiso 1 1 d U . .
O23W O 0.798(2) 0.3768(17) 1.239(2) 0.35(2) Uiso 1 1 d U . .
O24W O 0.664(3) 0.389(2) 1.166(3) 0.45(4) Uiso 1 1 d U . .
O25W O 0.796(3) -0.229(2) 0.681(3) 0.41(3) Uiso 1 1 d U . .
O26W O 0.8994(14) 0.3453(12) 1.2156(14) 0.254(14) Uiso 1 1 d U . .
O27W O 1.162(2) -0.0475(18) 1.3540(19) 0.38(3) Uiso 1 1 d . . .
O28W O 0.5065(14) 0.3817(12) 0.8892(14) 0.247(14) Uiso 1 1 d U . .
O29W O 1.0404(15) 0.2547(12) 0.6881(15) 0.258(14) Uiso 1 1 d U . .
O30W O 1.213(2) 0.2428(17) 0.775(2) 0.32(2) Uiso 1 1 d U . .
O31W O 0.8389(15) 0.3484(13) 0.9421(15) 0.267(15) Uiso 1 1 d . . .
O32W O 0.9068(19) -0.1944(16) 0.6614(19) 0.32(2) Uiso 1 1 d U . .
O33W O 0.9889(8) 0.3321(7) 0.7986(8) 0.139(7) Uiso 1 1 d . . .
O34W O 0.8203(10) 0.3468(9) 0.8372(10) 0.185(9) Uiso 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'
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
C2 O1 C6 114.8(12) . . ?
O1 C2 H2 109.1 . . ?
O1 C2 C3 110.2(11) . . ?
O1 C2 O7 110.3(13) . . ?
H2 C2 C3 109.1 . . ?
H2 C2 O7 109.1 . . ?
C3 C2 O7 108.9(14) . . ?
C2 C3 H3 106.6 . . ?
C2 C3 C4 111.7(13) . . ?
C2 C3 O8 110.5(12) . . ?
H3 C3 C4 106.6 . . ?
H3 C3 O8 106.6 . . ?
C4 C3 O8 114.4(13) . . ?
C3 C4 H4 109.1 . . ?
C3 C4 C5 109.8(11) . . ?
C3 C4 O9 109.9(13) . . ?
H4 C4 C5 109.1 . . ?
H4 C4 O9 109.1 . . ?
C5 C4 O9 109.9(12) . . ?
C4 C5 H5 110.1 . . ?
C4 C5 C6 110.9(10) . . ?
C4 C5 O147 105.7(12) . . ?
H5 C5 C6 110.1 . . ?
H5 C5 O147 110.1 . . ?
C6 C5 O147 109.8(11) . . ?
O1 C6 C5 107.0(12) . . ?
O1 C6 H6 111.2 . . ?
O1 C6 C10 104.9(13) . . ?
C5 C6 H6 111.2 . . ?
C5 C6 C10 111.1(11) . . ?
H6 C6 C10 111.2 . . ?
C2 O7 C25 119.0(9) . . ?
C3 O8 Na9 122.2(12) . 2_757 ?
C6 C10 H10A 109.7 . . ?
C6 C10 H10B 109.7 . . ?
C6 C10 S11 110.0(9) . . ?
H10A C10 H10B 108.2 . . ?
H10A C10 S11 109.7 . . ?
H10B C10 S11 109.7 . . ?
C10 S11 C12 103.9(5) . . ?
S11 C12 C13 122.5(8) . . ?
S11 C12 C17 117.5(8) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
H13 C13 C14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
H14 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 120.3(7) . . ?
C16 C15 C18 119.6(7) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
H16 C16 C17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C18 O19 117.2(8) . . ?
C15 C18 O20 117.3(8) . . ?
O19 C18 O20 125.5(13) . . ?
C18 O20 Na7 129.6(10) . 2_747 ?
C22 O21 C26 116.0(13) . . ?
O21 C22 H22 108.7 . . ?
O21 C22 C23 110.7(11) . . ?
O21 C22 O27 110.0(13) . . ?
H22 C22 C23 108.7 . . ?
H22 C22 O27 108.7 . . ?
C23 C22 O27 110.0(14) . . ?
C22 C23 H23 107.2 . . ?
C22 C23 C24 114.3(13) . . ?
C22 C23 O28 109.8(12) . . ?
H23 C23 C24 107.2 . . ?
H23 C23 O28 107.2 . . ?
C24 C23 O28 110.8(13) . . ?
C23 C24 H24 109.5 . . ?
C23 C24 C25 107.3(12) . . ?
C23 C24 O29 110.7(13) . . ?
H24 C24 C25 109.5 . . ?
H24 C24 O29 109.5 . . ?
C25 C24 O29 110.4(12) . . ?
O7 C25 C24 110.5(13) . . ?
O7 C25 H25 107.8 . . ?
O7 C25 C26 112.1(13) . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 110.7(10) . . ?
H25 C25 C26 107.8 . . ?
O21 C26 C25 109.6(12) . . ?
O21 C26 H26 108.5 . . ?
O21 C26 C30 108.6(14) . . ?
C25 C26 H26 108.5 . . ?
C25 C26 C30 113.2(11) . . ?
H26 C26 C30 108.5 . . ?
C22 O27 C45 118.3(9) . . ?
C24 O29 Na12 115.3(14) . . ?
C26 C30 H30A 109.8 . . ?
C26 C30 H30B 109.8 . . ?
C26 C30 S31 109.2(10) . . ?
H30A C30 H30B 108.3 . . ?
H30A C30 S31 109.8 . . ?
H30B C30 S31 109.8 . . ?
C30 S31 C32 103.8(5) . . ?
S31 C32 C33 115.3(7) . . ?
S31 C32 C37 124.7(7) . . ?
C33 C32 C37 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
H33 C33 C34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
H34 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C38 120.6(7) . . ?
C36 C35 C38 119.4(7) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
H36 C36 C37 120.0 . . ?
C32 C37 C36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C38 O39 116.5(8) . . ?
C35 C38 O40 117.2(8) . . ?
O39 C38 O40 126.3(13) . . ?
C38 O39 Na8 122.3(9) . 2_747 ?
C42 O41 C46 114.5(12) . . ?
O41 C42 H42 109.4 . . ?
O41 C42 C43 110.7(11) . . ?
O41 C42 O47 109.3(12) . . ?
H42 C42 C43 109.4 . . ?
H42 C42 O47 109.4 . . ?
C43 C42 O47 108.8(14) . . ?
C42 C43 H43 109.1 . . ?
C42 C43 C44 109.7(13) . . ?
C42 C43 O48 110.7(12) . . ?
H43 C43 C44 109.1 . . ?
H43 C43 O48 109.1 . . ?
C44 C43 O48 109.1(13) . . ?
C43 C44 H44 110.1 . . ?
C43 C44 C45 110.0(12) . . ?
C43 C44 O49 107.3(13) . . ?
H44 C44 C45 110.1 . . ?
H44 C44 O49 110.1 . . ?
C45 C44 O49 109.3(13) . . ?
O27 C45 C44 109.5(13) . . ?
O27 C45 H45 108.6 . . ?
O27 C45 C46 109.9(12) . . ?
C44 C45 H45 108.6 . . ?
C44 C45 C46 111.5(11) . . ?
H45 C45 C46 108.6 . . ?
O41 C46 C45 110.5(12) . . ?
O41 C46 H46 109.0 . . ?
O41 C46 C50 106.4(14) . . ?
C45 C46 H46 109.0 . . ?
C45 C46 C50 112.9(11) . . ?
H46 C46 C50 109.0 . . ?
C42 O47 C65 119.1(9) . . ?
C43 O48 Na4 113.2(10) . . ?
C44 O49 Na4 109.1(10) . . ?
C46 C50 H50A 109.7 . . ?
C46 C50 H50B 109.7 . . ?
C46 C50 S51 109.7(10) . . ?
H50A C50 H50B 108.2 . . ?
H50A C50 S51 109.7 . . ?
H50B C50 S51 109.7 . . ?
C50 S51 C52 105.2(5) . . ?
S51 C52 C53 126.2(8) . . ?
S51 C52 C57 113.8(8) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
H53 C53 C54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
H54 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 C58 121.7(10) . . ?
C56 C55 C58 118.3(10) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
H56 C56 C57 120.0 . . ?
C52 C57 C56 120.0 . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C58 O59 117.2(9) . . ?
C55 C58 O60 117.1(8) . . ?
O59 C58 O60 125.7(14) . . ?
C58 O60 Na8 176.4(13) . 2_747 ?
C62 O61 C66 110.6(13) . . ?
O61 C62 H62 108.4 . . ?
O61 C62 C63 109.7(11) . . ?
O61 C62 O67 113.2(13) . . ?
H62 C62 C63 108.4 . . ?
H62 C62 O67 108.4 . . ?
C63 C62 O67 108.6(13) . . ?
C62 C63 H63 109.1 . . ?
C62 C63 C64 108.4(14) . . ?
C62 C63 O68 111.0(13) . . ?
H63 C63 C64 109.1 . . ?
H63 C63 O68 109.1 . . ?
C64 C63 O68 109.9(13) . . ?
C63 C64 H64 109.8 . . ?
C63 C64 C65 108.4(12) . . ?
C63 C64 O69 107.3(13) . . ?
H64 C64 C65 109.8 . . ?
H64 C64 O69 109.8 . . ?
C65 C64 O69 111.7(13) . . ?
O47 C65 C64 108.5(13) . . ?
O47 C65 H65 108.2 . . ?
O47 C65 C66 111.7(12) . . ?
C64 C65 H65 108.2 . . ?
C64 C65 C66 111.8(11) . . ?
H65 C65 C66 108.2 . . ?
O61 C66 C65 112.9(12) . . ?
O61 C66 H66 109.0 . . ?
O61 C66 C70 104.6(13) . . ?
C65 C66 H66 109.0 . . ?
C65 C66 C70 112.1(11) . . ?
H66 C66 C70 109.0 . . ?
C62 O67 C85 118.8(9) . . ?
C63 O68 Na6 114.4(11) . . ?
C64 O69 Na6 110.8(11) . . ?
C66 C70 H70A 110.1 . . ?
C66 C70 H70B 110.1 . . ?
C66 C70 S71 108.2(9) . . ?
H70A C70 H70B 108.4 . . ?
H70A C70 S71 110.1 . . ?
H70B C70 S71 110.1 . . ?
C70 S71 C72 105.3(5) . . ?
S71 C72 C73 126.5(8) . . ?
S71 C72 C77 113.5(8) . . ?
C73 C72 C77 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
H73 C73 C74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
H74 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C78 120.3(8) . . ?
C76 C75 C78 119.7(8) . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
H76 C76 C77 120.0 . . ?
C72 C77 C76 120.0 . . ?
C72 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C75 C78 O79 117.8(8) . . ?
C75 C78 O80 116.9(8) . . ?
O79 C78 O80 125.3(13) . . ?
C78 O79 Na10 137.7(12) . 2_747 ?
C82 O81 C86 114.3(13) . . ?
O81 C82 H82 108.4 . . ?
O81 C82 C83 108.1(11) . . ?
O81 C82 O87 111.1(13) . . ?
H82 C82 C83 108.4 . . ?
H82 C82 O87 108.4 . . ?
C83 C82 O87 112.4(14) . . ?
C82 C83 H83 108.3 . . ?
C82 C83 C84 112.7(14) . . ?
C82 C83 O88 108.6(13) . . ?
H83 C83 C84 108.3 . . ?
H83 C83 O88 108.3 . . ?
C84 C83 O88 110.6(13) . . ?
C83 C84 H84 110.2 . . ?
C83 C84 C85 108.4(12) . . ?
C83 C84 O89 108.4(13) . . ?
H84 C84 C85 110.2 . . ?
H84 C84 O89 110.2 . . ?
C85 C84 O89 109.5(13) . . ?
O67 C85 C84 107.1(12) . . ?
O67 C85 H85 109.7 . . ?
O67 C85 C86 111.8(12) . . ?
C84 C85 H85 109.7 . . ?
C84 C85 C86 108.7(11) . . ?
H85 C85 C86 109.7 . . ?
O81 C86 C85 112.2(12) . . ?
O81 C86 H86 108.8 . . ?
O81 C86 C90 107.0(13) . . ?
C85 C86 H86 108.8 . . ?
C85 C86 C90 111.1(12) . . ?
H86 C86 C90 108.8 . . ?
C82 O87 C105 118.1(8) . . ?
C83 O88 Na5 118.9(12) . . ?
C83 O88 Na7 106.9(12) . . ?
Na5 O88 Na7 126.5(8) . . ?
C86 C90 H90A 110.2 . . ?
C86 C90 H90B 110.2 . . ?
C86 C90 S91 107.4(10) . . ?
H90A C90 H90B 108.5 . . ?
H90A C90 S91 110.2 . . ?
H90B C90 S91 110.2 . . ?
C90 S91 C92 105.3(6) . . ?
S91 C92 C93 124.2(11) . . ?
S91 C92 C97 115.8(11) . . ?
C93 C92 C97 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
H93 C93 C94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
H94 C94 C95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 C98 120.6(12) . . ?
C96 C95 C98 119.4(12) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
H96 C96 C97 120.0 . . ?
C92 C97 C96 120.0 . . ?
C92 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C95 C98 O99 117.4(9) . . ?
C95 C98 O100 117.1(9) . . ?
O99 C98 O100 125.5(14) . . ?
C102 O101 C106 119.2(12) . . ?
O101 C102 H102 108.8 . . ?
O101 C102 C103 109.9(10) . . ?
O101 C102 O107 110.3(12) . . ?
H102 C102 C103 108.8 . . ?
H102 C102 O107 108.8 . . ?
C103 C102 O107 110.0(12) . . ?
C102 C103 H103 108.4 . . ?
C102 C103 C104 111.7(12) . . ?
C102 C103 O108 109.2(11) . . ?
H103 C103 C104 108.4 . . ?
H103 C103 O108 108.4 . . ?
C104 C103 O108 110.5(12) . . ?
C103 C104 H104 108.7 . . ?
C103 C104 C105 108.8(11) . . ?
C103 C104 O109 110.0(11) . . ?
H104 C104 C105 108.7 . . ?
H104 C104 O109 108.7 . . ?
C105 C104 O109 111.9(12) . . ?
O87 C105 C104 109.9(12) . . ?
O87 C105 H105 108.1 . . ?
O87 C105 C106 110.7(12) . . ?
C104 C105 H105 108.1 . . ?
C104 C105 C106 111.7(11) . . ?
H105 C105 C106 108.1 . . ?
O101 C106 C105 110.6(11) . . ?
O101 C106 H106 107.7 . . ?
O101 C106 C110 108.9(13) . . ?
C105 C106 H106 107.7 . . ?
C105 C106 C110 114.1(12) . . ?
H106 C106 C110 107.7 . . ?
C102 O107 C125 117.2(8) . . ?
C104 O109 Na1 129.7(11) . . ?
C104 O109 Na7 115.5(10) . . ?
Na1 O109 Na7 112.8(6) . . ?
C106 C110 H11A 109.6 . . ?
C106 C110 H11B 109.6 . . ?
C106 C110 S111 110.4(10) . . ?
H11A C110 H11B 108.1 . . ?
H11A C110 S111 109.6 . . ?
H11B C110 S111 109.6 . . ?
C110 S111 C112 108.1(6) . . ?
S111 C112 C113 119.3(4) . . ?
S111 C112 C117 120.7(4) . . ?
C113 C112 C117 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
H113 C113 C114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
H114 C114 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 C118 111(2) . . ?
C116 C115 C118 129(2) . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
H116 C116 C117 120.0 . . ?
C112 C117 C116 120.0 . . ?
C112 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C115 C118 O119 117.6(9) . . ?
C115 C118 O120 117.1(9) . . ?
O119 C118 O120 125.4(14) . . ?
C122 O121 C126 114.5(12) . . ?
O121 C122 H122 109.5 . . ?
O121 C122 C123 110.5(10) . . ?
O121 C122 O127 111.0(12) . . ?
H122 C122 C123 109.5 . . ?
H122 C122 O127 109.5 . . ?
C123 C122 O127 106.9(12) . . ?
C122 C123 H123 106.9 . . ?
C122 C123 C124 111.6(12) . . ?
C122 C123 O128 110.8(11) . . ?
H123 C123 C124 106.9 . . ?
H123 C123 O128 106.9 . . ?
C124 C123 O128 113.2(12) . . ?
C123 C124 H124 107.6 . . ?
C123 C124 C125 112.2(11) . . ?
C123 C124 O129 109.7(11) . . ?
H124 C124 C125 107.6 . . ?
H124 C124 O129 107.6 . . ?
C125 C124 O129 112.0(12) . . ?
O107 C125 C124 112.3(12) . . ?
O107 C125 H125 107.5 . . ?
O107 C125 C126 111.8(11) . . ?
C124 C125 H125 107.5 . . ?
C124 C125 C126 109.8(10) . . ?
H125 C125 C126 107.5 . . ?
O121 C126 C125 111.8(11) . . ?
O121 C126 H126 107.4 . . ?
O121 C126 C130 107.7(12) . . ?
C125 C126 H126 107.4 . . ?
C125 C126 C130 114.9(11) . . ?
H126 C126 C130 107.4 . . ?
C122 O127 C145 119.3(9) . . ?
C123 O128 Na2 110.3(9) . . ?
C124 O129 Na2 110.0(9) . . ?
C126 C130 H13A 110.0 . . ?
C126 C130 H13B 110.0 . . ?
C126 C130 S131 108.5(9) . . ?
H13A C130 H13B 108.4 . . ?
H13A C130 S131 110.0 . . ?
H13B C130 S131 110.0 . . ?
C130 S131 C132 104.4(5) . . ?
S131 C132 C133 116.5(9) . . ?
S131 C132 C137 123.5(9) . . ?
C133 C132 C137 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
H133 C133 C134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 120.0 . . ?
H134 C134 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 C138 117.4(10) . . ?
C136 C135 C138 122.6(10) . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
H136 C136 C137 120.0 . . ?
C132 C137 C136 120.0 . . ?
C132 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C135 C138 O139 116.9(8) . . ?
C135 C138 O140 117.5(9) . . ?
O139 C138 O140 125.6(14) . . ?
C138 O139 Na9 144.2(14) . . ?
C142 O141 C146 115.6(12) . . ?
O141 C142 H142 111.0 . . ?
O141 C142 C143 108.9(10) . . ?
O141 C142 O147 106.9(12) . . ?
H142 C142 C143 111.0 . . ?
H142 C142 O147 111.0 . . ?
C143 C142 O147 108.0(13) . . ?
C142 C143 H143 107.9 . . ?
C142 C143 C144 112.8(13) . . ?
C142 C143 O148 108.5(11) . . ?
H143 C143 C144 107.9 . . ?
H143 C143 O148 107.9 . . ?
C144 C143 O148 111.6(12) . . ?
C143 C144 H144 107.7 . . ?
C143 C144 C145 110.9(11) . . ?
C143 C144 O149 113.9(13) . . ?
H144 C144 C145 107.7 . . ?
H144 C144 O149 107.7 . . ?
C145 C144 O149 108.8(12) . . ?
O127 C145 C144 106.9(12) . . ?
O127 C145 H145 108.8 . . ?
O127 C145 C146 111.6(12) . . ?
C144 C145 H145 108.8 . . ?
C144 C145 C146 111.9(10) . . ?
H145 C145 C146 108.8 . . ?
O141 C146 C145 112.0(12) . . ?
O141 C146 H146 108.3 . . ?
O141 C146 C150 106.6(13) . . ?
C145 C146 H146 108.3 . . ?
C145 C146 C150 113.2(11) . . ?
H146 C146 C150 108.3 . . ?
C5 O147 C142 118.7(8) . . ?
C143 O148 Na10 107.7(12) . . ?
C146 C150 H15A 109.4 . . ?
C146 C150 H15B 109.4 . . ?
C146 C150 S151 111.2(10) . . ?
H15A C150 H15B 108.0 . . ?
H15A C150 S151 109.4 . . ?
H15B C150 S151 109.4 . . ?
C150 S151 C152 104.6(5) . . ?
S151 C152 C153 116.9(8) . . ?
S151 C152 C157 123.1(8) . . ?
C153 C152 C157 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
H153 C153 C154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C153 C154 C155 120.0 . . ?
H154 C154 C155 120.0 . . ?
C154 C155 C156 120.0 . . ?
C154 C155 C158 122.2(8) . . ?
C156 C155 C158 117.8(8) . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
H156 C156 C157 120.0 . . ?
C152 C157 C156 120.0 . . ?
C152 C157 H157 120.0 . . ?
C156 C157 H157 120.0 . . ?
C155 C158 O159 116.9(8) . . ?
C155 C158 O160 117.3(8) . . ?
C155 C158 Na11 149.1(10) . . ?
O159 C158 O160 125.8(13) . . ?
O159 C158 Na11 89.6(12) . . ?
O160 C158 Na11 39.3(11) . . ?
C158 O160 Na11 121.7(15) . . ?
C202 O201 C206 116.8(16) . . ?
O201 C202 H202 110.9 . . ?
O201 C202 C203 106.2(14) . . ?
O201 C202 O207 106.7(15) . . ?
H202 C202 C203 110.9 . . ?
H202 C202 O207 110.9 . . ?
C203 C202 O207 111.1(18) . . ?
C202 C203 H203 109.7 . . ?
C202 C203 C204 110.1(18) . . ?
C202 C203 O208 106.9(15) . . ?
H203 C203 C204 109.7 . . ?
H203 C203 O208 109.7 . . ?
C204 C203 O208 110.6(18) . . ?
C203 C204 H204 111.7 . . ?
C203 C204 C205 107.0(16) . . ?
C203 C204 O209 104.2(17) . . ?
H204 C204 C205 111.7 . . ?
H204 C204 O209 111.7 . . ?
C205 C204 O209 110.2(17) . . ?
C204 C205 H205 110.4 . . ?
C204 C205 C206 111.0(14) . . ?
C204 C205 O347 108.2(18) . . ?
H205 C205 C206 110.4 . . ?
H205 C205 O347 110.4 . . ?
C206 C205 O347 106.4(17) . . ?
O201 C206 C205 108.2(15) . . ?
O201 C206 H206 108.0 . . ?
O201 C206 C210 109.4(17) . . ?
C205 C206 H206 108.0 . . ?
C205 C206 C210 115.0(15) . . ?
H206 C206 C210 108.0 . . ?
C202 O207 C225 119.5(10) . . ?
C203 O208 Na3 112.0(12) . . ?
C204 O209 Na3 115.2(13) . . ?
C206 C210 H21A 110.0 . . ?
C206 C210 H21B 110.0 . . ?
C206 C210 S211 108.6(12) . . ?
H21A C210 H21B 108.3 . . ?
H21A C210 S211 110.0 . . ?
H21B C210 S211 110.0 . . ?
C210 S211 C212 105.6(5) . . ?
S211 C212 C213 120.6(3) . . ?
S211 C212 C217 119.4(3) . . ?
C213 C212 C217 120.0 . . ?
C212 C213 H213 120.0 . . ?
C212 C213 C214 120.0 . . ?
H213 C213 C214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C213 C214 C215 120.0 . . ?
H214 C214 C215 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 C218 120.5(3) . . ?
C216 C215 C218 119.5(4) . . ?
C215 C216 H216 120.0 . . ?
C215 C216 C217 120.0 . . ?
H216 C216 C217 120.0 . . ?
C212 C217 C216 120.0 . . ?
C212 C217 H217 120.0 . . ?
C216 C217 H217 120.0 . . ?
C215 C218 O219 118.4(9) . . ?
C215 C218 O220 117.4(9) . . ?
O219 C218 O220 124.2(15) . . ?
C222 O221 C226 114.0(14) . . ?
O221 C222 H222 110.2 . . ?
O221 C222 C223 109.3(12) . . ?
O221 C222 O227 110.7(14) . . ?
H222 C222 C223 110.2 . . ?
H222 C222 O227 110.2 . . ?
C223 C222 O227 106.3(15) . . ?
C222 C223 H223 106.2 . . ?
C222 C223 C224 115.4(15) . . ?
C222 C223 O228 110.8(13) . . ?
H223 C223 C224 106.2 . . ?
H223 C223 O228 106.2 . . ?
C224 C223 O228 111.3(14) . . ?
C223 C224 H224 108.4 . . ?
C223 C224 C225 109.8(13) . . ?
C223 C224 O229 110.1(14) . . ?
H224 C224 C225 108.4 . . ?
H224 C224 O229 108.4 . . ?
C225 C224 O229 111.7(14) . . ?
O207 C225 C224 106.2(14) . . ?
O207 C225 H225 108.8 . . ?
O207 C225 C226 110.6(14) . . ?
C224 C225 H225 108.8 . . ?
C224 C225 C226 113.7(12) . . ?
H225 C225 C226 108.8 . . ?
O221 C226 C225 110.3(14) . . ?
O221 C226 H226 107.3 . . ?
O221 C226 C230 107.4(15) . . ?
C225 C226 H226 107.3 . . ?
C225 C226 C230 116.7(14) . . ?
H226 C226 C230 107.3 . . ?
C222 O227 C245 117.9(9) . . ?
C223 O228 Na1 143.2(12) . . ?
C226 C230 H23A 110.2 . . ?
C226 C230 H23B 110.2 . . ?
C226 C230 S231 107.6(11) . . ?
H23A C230 H23B 108.5 . . ?
H23A C230 S231 110.2 . . ?
H23B C230 S231 110.2 . . ?
C230 S231 C232 105.2(5) . . ?
S231 C232 C233 119.8(3) . . ?
S231 C232 C237 120.2(3) . . ?
C233 C232 C237 120.0 . . ?
C232 C233 H233 120.0 . . ?
C232 C233 C234 120.0 . . ?
H233 C233 C234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C233 C234 C235 120.0 . . ?
H234 C234 C235 120.0 . . ?
C234 C235 C236 120.0 . . ?
C234 C235 C238 119.9(4) . . ?
C236 C235 C238 120.1(4) . . ?
C235 C236 H236 120.0 . . ?
C235 C236 C237 120.0 . . ?
H236 C236 C237 120.0 . . ?
C232 C237 C236 120.0 . . ?
C232 C237 H237 120.0 . . ?
C236 C237 H237 120.0 . . ?
C235 C238 O239 118.2(9) . . ?
C235 C238 O240 117.9(9) . . ?
O239 C238 O240 123.9(16) . . ?
C242 O241 C246 111.0(14) . . ?
O241 C242 H242 108.3 . . ?
O241 C242 C243 111.3(12) . . ?
O241 C242 O247 106.4(14) . . ?
H242 C242 C243 108.3 . . ?
H242 C242 O247 108.3 . . ?
C243 C242 O247 114.0(14) . . ?
C242 C243 H243 108.7 . . ?
C242 C243 C244 114.0(14) . . ?
C242 C243 O248 106.0(12) . . ?
H243 C243 C244 108.7 . . ?
H243 C243 O248 108.7 . . ?
C244 C243 O248 110.5(13) . . ?
C243 C244 H244 108.3 . . ?
C243 C244 C245 109.8(12) . . ?
C243 C244 O249 112.6(13) . . ?
H244 C244 C245 108.3 . . ?
H244 C244 O249 108.3 . . ?
C245 C244 O249 109.3(12) . . ?
O227 C245 C244 108.6(13) . . ?
O227 C245 H245 109.7 . . ?
O227 C245 C246 110.8(13) . . ?
C244 C245 H245 109.7 . . ?
C244 C245 C246 108.3(11) . . ?
H245 C245 C246 109.7 . . ?
O241 C246 C245 109.8(13) . . ?
O241 C246 H246 110.3 . . ?
O241 C246 C250 103.5(15) . . ?
C245 C246 H246 110.3 . . ?
C245 C246 C250 112.4(13) . . ?
H246 C246 C250 110.3 . . ?
C242 O247 C265 119.1(10) . . ?
C246 C250 H25A 109.4 . . ?
C246 C250 H25B 109.4 . . ?
C246 C250 S251 111.3(11) . . ?
H25A C250 H25B 108.0 . . ?
H25A C250 S251 109.4 . . ?
H25B C250 S251 109.4 . . ?
C250 S251 C252 104.5(5) . . ?
S251 C252 C253 120.5(4) . . ?
S251 C252 C257 119.5(4) . . ?
C253 C252 C257 120.0 . . ?
C252 C253 H253 120.0 . . ?
C252 C253 C254 120.0 . . ?
H253 C253 C254 120.0 . . ?
C253 C254 H254 120.0 . . ?
C253 C254 C255 120.0 . . ?
H254 C254 C255 120.0 . . ?
C254 C255 C256 120.0 . . ?
C254 C255 C258 120.1(4) . . ?
C256 C255 C258 119.9(4) . . ?
C255 C256 H256 120.0 . . ?
C255 C256 C257 120.0 . . ?
H256 C256 C257 120.0 . . ?
C252 C257 C256 120.0 . . ?
C252 C257 H257 120.0 . . ?
C256 C257 H257 120.0 . . ?
C255 C258 O259 118.6(9) . . ?
C255 C258 O260 118.2(9) . . ?
O259 C258 O260 123.2(16) . . ?
C258 O260 Na9 122.3(16) . 1_565 ?
C262 O261 C266 110.8(19) . . ?
O261 C262 H262 107.1 . . ?
O261 C262 C263 109.8(16) . . ?
O261 C262 O267 108(2) . . ?
H262 C262 C263 107.1 . . ?
H262 C262 O267 107.1 . . ?
C263 C262 O267 117(2) . . ?
C262 C263 H263 113.1 . . ?
C262 C263 C264 105.7(18) . . ?
C262 C263 O268 103.4(18) . . ?
H263 C263 C264 113.1 . . ?
H263 C263 O268 113.1 . . ?
C264 C263 O268 107.7(18) . . ?
C263 C264 H264 111.1 . . ?
C263 C264 C265 109.1(17) . . ?
C263 C264 O269 104.8(16) . . ?
H264 C264 C265 111.1 . . ?
H264 C264 O269 111.1 . . ?
C265 C264 O269 109.6(17) . . ?
O247 C265 C264 113.5(17) . . ?
O247 C265 H265 107.4 . . ?
O247 C265 C266 107.8(14) . . ?
C264 C265 H265 107.4 . . ?
C264 C265 C266 112.9(15) . . ?
H265 C265 C266 107.4 . . ?
O261 C266 C265 110.1(14) . . ?
O261 C266 H266 108.8 . . ?
O261 C266 C270 106(2) . . ?
C265 C266 H266 108.8 . . ?
C265 C266 C270 114.2(17) . . ?
H266 C266 C270 108.8 . . ?
C262 O267 C285 118.8(10) . . ?
C263 O268 Na13 103(2) . . ?
C266 C270 H27A 108.3 . . ?
C266 C270 H27B 108.3 . . ?
C266 C270 S271 115.9(14) . . ?
H27A C270 H27B 107.4 . . ?
H27A C270 S271 108.3 . . ?
H27B C270 S271 108.3 . . ?
C282 O281 C286 104(2) . . ?
O281 C282 H282 105.2 . . ?
O281 C282 C283 108(2) . . ?
O281 C282 O287 118(3) . . ?
H282 C282 C283 105.2 . . ?
H282 C282 O287 105.2 . . ?
C283 C282 O287 113(3) . . ?
C282 C283 H283 112.7 . . ?
C282 C283 C284 101(3) . . ?
C282 C283 O288 113(3) . . ?
H283 C283 C284 112.7 . . ?
H283 C283 O288 112.7 . . ?
C284 C283 O288 103(3) . . ?
C283 C284 H284 106.9 . . ?
C283 C284 C285 119(3) . . ?
C283 C284 O289 118(3) . . ?
H284 C284 C285 106.9 . . ?
H284 C284 O289 106.9 . . ?
C285 C284 O289 98(2) . . ?
O267 C285 C284 114(2) . . ?
O267 C285 H285 112.1 . . ?
O267 C285 C286 108.3(17) . . ?
C284 C285 H285 112.1 . . ?
C284 C285 C286 97(2) . . ?
H285 C285 C286 112.1 . . ?
O281 C286 C285 108.7(18) . . ?
O281 C286 H286 117.1 . . ?
O281 C286 C290 94(2) . . ?
C285 C286 H286 117.1 . . ?
C285 C286 C290 98.9(12) . . ?
H286 C286 C290 117.1 . . ?
C282 O287 C305 119.1(10) . . ?
C286 C290 H29A 108.0 . . ?
C286 C290 H29B 108.0 . . ?
C286 C290 S291 117.2(15) . . ?
H29A C290 H29B 107.2 . . ?
H29A C290 S291 108.0 . . ?
H29B C290 S291 108.0 . . ?
C290 S291 C292 106.2(6) . . ?
S291 C292 C293 120.2(4) . . ?
S291 C292 C297 119.8(4) . . ?
C293 C292 C297 120.0 . . ?
C292 C293 H293 120.0 . . ?
C292 C293 C294 120.0 . . ?
H293 C293 C294 120.0 . . ?
C293 C294 H294 120.0 . . ?
C293 C294 C295 120.0 . . ?
H294 C294 C295 120.0 . . ?
C294 C295 C296 120.0 . . ?
C294 C295 C298 120.3(4) . . ?
C296 C295 C298 119.7(4) . . ?
C295 C296 H296 120.0 . . ?
C295 C296 C297 120.0 . . ?
H296 C296 C297 120.0 . . ?
C292 C297 C296 120.0 . . ?
C292 C297 H297 120.0 . . ?
C296 C297 H297 120.0 . . ?
C295 C298 O299 117.9(9) . . ?
C295 C298 O300 118.8(9) . . ?
O299 C298 O300 123.4(16) . . ?
S29A C29B C29C 119.9(4) . . ?
S29A C29B C29G 120.1(4) . . ?
C29C C29B C29G 120.0 . . ?
C29B C29C H29E 120.0 . . ?
C29B C29C C29D 120.0 . . ?
H29E C29C C29D 120.0 . . ?
C29C C29D H29F 120.0 . . ?
C29C C29D C29E 120.0 . . ?
H29F C29D C29E 120.0 . . ?
C29D C29E C29F 120.0 . . ?
C29D C29E C29H 119.9(4) . . ?
C29F C29E C29H 120.1(4) . . ?
C29E C29F H29G 120.0 . . ?
C29E C29F C29G 120.0 . . ?
H29G C29F C29G 120.0 . . ?
C29B C29G C29F 120.0 . . ?
C29B C29G H29H 120.0 . . ?
C29F C29G H29H 120.0 . . ?
C29E C29H O29I 123(2) . . ?
C29E C29H O29J 112(2) . . ?
O29I C29H O29J 124(4) . . ?
C302 O301 C306 118(2) . . ?
O301 C302 H302 111.3 . . ?
O301 C302 C303 110(2) . . ?
O301 C302 O307 108(2) . . ?
H302 C302 C303 111.3 . . ?
H302 C302 O307 111.3 . . ?
C303 C302 O307 104(2) . . ?
C302 C303 H303 108.8 . . ?
C302 C303 C304 111(2) . . ?
C302 C303 O308 100(2) . . ?
H303 C303 C304 108.8 . . ?
H303 C303 O308 108.8 . . ?
C304 C303 O308 119(3) . . ?
C303 C304 H304 109.8 . . ?
C303 C304 C305 112(2) . . ?
C303 C304 O309 99(2) . . ?
H304 C304 C305 109.8 . . ?
H304 C304 O309 109.8 . . ?
C305 C304 O309 116(2) . . ?
O287 C305 C304 102(2) . . ?
O287 C305 H305 109.9 . . ?
O287 C305 C306 114(2) . . ?
C304 C305 H305 109.9 . . ?
C304 C305 C306 110.2(18) . . ?
H305 C305 C306 109.9 . . ?
O301 C306 C305 107(2) . . ?
O301 C306 H306 107.4 . . ?
O301 C306 C310 112(2) . . ?
C305 C306 H306 107.4 . . ?
C305 C306 C310 116(2) . . ?
H306 C306 C310 107.4 . . ?
C302 O307 C325 118.3(10) . . ?
C306 C310 H31A 111.4 . . ?
C306 C310 H31B 111.4 . . ?
C306 C310 S311 101.9(14) . . ?
H31A C310 H31B 109.3 . . ?
H31A C310 S311 111.4 . . ?
H31B C310 S311 111.4 . . ?
C310 S311 C312 107.1(6) . . ?
S311 C312 C313 121.3(3) . . ?
S311 C312 C317 118.7(3) . . ?
C313 C312 C317 120.0 . . ?
C312 C313 H313 120.0 . . ?
C312 C313 C314 120.0 . . ?
H313 C313 C314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C313 C314 C315 120.0 . . ?
H314 C314 C315 120.0 . . ?
C314 C315 C316 120.0 . . ?
C314 C315 C318 121.0(3) . . ?
C316 C315 C318 119.0(3) . . ?
C315 C316 H316 120.0 . . ?
C315 C316 C317 120.0 . . ?
H316 C316 C317 120.0 . . ?
C312 C317 C316 120.0 . . ?
C312 C317 H317 120.0 . . ?
C316 C317 H317 120.0 . . ?
C315 C318 O319 116.8(9) . . ?
C315 C318 O320 119.3(9) . . ?
O319 C318 O320 123.8(15) . . ?
C322 O321 C326 104(2) . . ?
O321 C322 H322 103.6 . . ?
O321 C322 C323 115.1(19) . . ?
O321 C322 O327 111.0(19) . . ?
H322 C322 C323 103.6 . . ?
H322 C322 O327 103.6 . . ?
C323 C322 O327 118(2) . . ?
C322 C323 H323 110.9 . . ?
C322 C323 C324 100(2) . . ?
C322 C323 O328 102(2) . . ?
H323 C323 C324 110.9 . . ?
H323 C323 O328 110.9 . . ?
C324 C323 O328 121(2) . . ?
C323 C324 H324 111.4 . . ?
C323 C324 C325 114(2) . . ?
C323 C324 O329 99(2) . . ?
H324 C324 C325 111.4 . . ?
H324 C324 O329 111.4 . . ?
C325 C324 O329 110(3) . . ?
O307 C325 C324 110(2) . . ?
O307 C325 H325 103.6 . . ?
O307 C325 C326 126(2) . . ?
C324 C325 H325 103.6 . . ?
C324 C325 C326 108.3(18) . . ?
H325 C325 C326 103.6 . . ?
O321 C326 C325 121(2) . . ?
O321 C326 H326 104.0 . . ?
O321 C326 C330 109.7(19) . . ?
C325 C326 H326 104.0 . . ?
C325 C326 C330 112.5(18) . . ?
H326 C326 C330 104.0 . . ?
C322 O327 C345 120.2(10) . . ?
C323 O328 Na11 87.3(17) . 2_656 ?
C323 O328 Na14 133(2) . 1_454 ?
Na11 O328 Na14 92.4(15) 2_656 1_454 ?
C324 O329 Na11 125(2) . 2_656 ?
C326 C330 H33A 108.3 . . ?
C326 C330 H33B 108.3 . . ?
C326 C330 S331 115.8(18) . . ?
H33A C330 H33B 107.4 . . ?
H33A C330 S331 108.3 . . ?
H33B C330 S331 108.3 . . ?
C330 S331 C332 105.8(6) . . ?
S331 C332 C333 120.0(3) . . ?
S331 C332 C337 120.0(3) . . ?
C333 C332 C337 120.0 . . ?
C332 C333 H333 120.0 . . ?
C332 C333 C334 120.0 . . ?
H333 C333 C334 120.0 . . ?
C333 C334 H334 120.0 . . ?
C333 C334 C335 120.0 . . ?
H334 C334 C335 120.0 . . ?
C334 C335 C336 120.0 . . ?
C334 C335 C338 120.4(4) . . ?
C336 C335 C338 119.6(4) . . ?
C335 C336 H336 120.0 . . ?
C335 C336 C337 120.0 . . ?
H336 C336 C337 120.0 . . ?
C332 C337 C336 120.0 . . ?
C332 C337 H337 120.0 . . ?
C336 C337 H337 120.0 . . ?
C335 C338 O339 118.5(9) . . ?
C335 C338 O340 117.9(9) . . ?
O339 C338 O340 123.6(16) . . ?
C342 O341 C346 110(2) . . ?
O341 C342 H342 105.0 . . ?
O341 C342 C343 118.8(18) . . ?
O341 C342 O347 104.7(19) . . ?
H342 C342 C343 105.0 . . ?
H342 C342 O347 105.0 . . ?
C343 C342 O347 117(2) . . ?
C342 C343 H343 107.2 . . ?
C342 C343 C344 107(2) . . ?
C342 C343 O348 108(2) . . ?
H343 C343 C344 107.2 . . ?
H343 C343 O348 107.2 . . ?
C344 C343 O348 120(2) . . ?
C343 C344 H344 104.1 . . ?
C343 C344 C345 116.9(18) . . ?
C343 C344 O349 108(2) . . ?
H344 C344 C345 104.1 . . ?
H344 C344 O349 104.1 . . ?
C345 C344 O349 118(2) . . ?
O327 C345 C344 103.3(18) . . ?
O327 C345 H345 106.9 . . ?
O327 C345 C346 118(2) . . ?
C344 C345 H345 106.9 . . ?
C344 C345 C346 114(2) . . ?
H345 C345 C346 106.9 . . ?
O341 C346 C345 114(2) . . ?
O341 C346 H346 106.7 . . ?
O341 C346 C350 102(2) . . ?
C345 C346 H346 106.7 . . ?
C345 C346 C350 120(2) . . ?
H346 C346 C350 106.7 . . ?
C205 O347 C342 118.5(10) . . ?
C346 C350 H35A 109.7 . . ?
C346 C350 H35B 109.7 . . ?
C346 C350 S351 109.8(19) . . ?
H35A C350 H35B 108.2 . . ?
H35A C350 S351 109.7 . . ?
H35B C350 S351 109.7 . . ?
C350 S351 C352 110.8(13) . . ?
S351 C352 C353 120.0(4) . . ?
S351 C352 C357 120.0(4) . . ?
C353 C352 C357 120.0 . . ?
C352 C353 H353 120.0 . . ?
C352 C353 C354 120.0 . . ?
H353 C353 C354 120.0 . . ?
C353 C354 H354 120.0 . . ?
C353 C354 C355 120.0 . . ?
H354 C354 C355 120.0 . . ?
C354 C355 C356 120.0 . . ?
C354 C355 C358 120.0(4) . . ?
C356 C355 C358 120.0(4) . . ?
C355 C356 H356 120.0 . . ?
C355 C356 C357 120.0 . . ?
H356 C356 C357 120.0 . . ?
C352 C357 C356 120.0 . . ?
C352 C357 H357 120.0 . . ?
C356 C357 H357 120.0 . . ?
C355 C358 O359 118.3(10) . . ?
C355 C358 O360 118.4(9) . . ?
O359 C358 O360 123.3(16) . . ?
H1S1 C1S H1S2 108.7 . . ?
H1S1 C1S C2S 110.6 . . ?
H1S1 C1S N6S 110.6 . . ?
H1S2 C1S C2S 110.6 . . ?
H1S2 C1S N6S 110.6 . . ?
C2S C1S N6S 105.8(18) . . ?
C1S C2S H2S1 108.2 . . ?
C1S C2S H2S2 108.2 . . ?
C1S C2S O3S 116.5(19) . . ?
H2S1 C2S H2S2 107.3 . . ?
H2S1 C2S O3S 108.2 . . ?
H2S2 C2S O3S 108.2 . . ?
C2S O3S C4S 112.7(18) . . ?
O3S C4S H4S1 109.3 . . ?
O3S C4S H4S2 109.3 . . ?
O3S C4S C5S 111(2) . . ?
H4S1 C4S H4S2 108.0 . . ?
H4S1 C4S C5S 109.3 . . ?
H4S2 C4S C5S 109.3 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
C4S C5S N6S 110.6(18) . . ?
H5S1 C5S H5S2 108.1 . . ?
H5S1 C5S N6S 109.5 . . ?
H5S2 C5S N6S 109.5 . . ?
C1S N6S C5S 110.8(16) . . ?
C1S N6S C7S 115.1(14) . . ?
C5S N6S C7S 114.3(15) . . ?
N6S C7S H7S 107.7 . . ?
N6S C7S C8S 114.1(14) . . ?
N6S C7S C12S 106.2(14) . . ?
H7S C7S C8S 107.7 . . ?
H7S C7S C12S 107.7 . . ?
C8S C7S C12S 113.2(16) . . ?
C7S C8S H8S1 108.9 . . ?
C7S C8S H8S2 108.9 . . ?
C7S C8S C9S 113.4(16) . . ?
H8S1 C8S H8S2 107.7 . . ?
H8S1 C8S C9S 108.9 . . ?
H8S2 C8S C9S 108.9 . . ?
C8S C9S C10S 109.7(17) . . ?
C8S C9S C13S 102.1(15) . . ?
C8S C9S C15S 107.8(15) . . ?
C10S C9S C13S 120.6(17) . . ?
C10S C9S C15S 109.9(16) . . ?
C13S C9S C15S 106.0(15) . . ?
C9S C10S H10S 106.8 . . ?
C9S C10S C11S 114.0(17) . . ?
C9S C10S C18S 112.7(18) . . ?
H10S C10S C11S 106.8 . . ?
H10S C10S C18S 106.8 . . ?
C11S C10S C18S 109.2(16) . . ?
C10S C11S H11C 109.1 . . ?
C10S C11S H11D 109.1 . . ?
C10S C11S C12S 112.6(16) . . ?
H11C C11S H11D 107.8 . . ?
H11C C11S C12S 109.1 . . ?
H11D C11S C12S 109.1 . . ?
C7S C12S C11S 108.8(16) . . ?
C7S C12S H12S 110.8 . . ?
C7S C12S O14S 108.3(14) . . ?
C11S C12S H12S 110.8 . . ?
C11S C12S O14S 107.1(15) . . ?
H12S C12S O14S 110.8 . . ?
C9S C13S H13C 109.5 . . ?
C9S C13S H13D 109.5 . . ?
C9S C13S H13E 109.5 . . ?
H13C C13S H13D 109.5 . . ?
H13C C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C12S O14S Na7 150.3(11) . . ?
C9S C15S H15S 104.8 . . ?
C9S C15S C16S 110.3(15) . . ?
C9S C15S C19S 119.3(16) . . ?
H15S C15S C16S 104.8 . . ?
H15S C15S C19S 104.8 . . ?
C16S C15S C19S 111.5(15) . . ?
C15S C16S H16S 104.7 . . ?
C15S C16S C17S 116.7(17) . . ?
C15S C16S C22S 107.4(14) . . ?
H16S C16S C17S 104.7 . . ?
H16S C16S C22S 104.7 . . ?
C17S C16S C22S 117.1(15) . . ?
C16S C17S H17A 108.5 . . ?
C16S C17S H17B 108.5 . . ?
C16S C17S C18S 115.0(15) . . ?
H17A C17S H17B 107.5 . . ?
H17A C17S C18S 108.5 . . ?
H17B C17S C18S 108.5 . . ?
C10S C18S C17S 115.2(16) . . ?
C10S C18S H18A 108.5 . . ?
C10S C18S H18B 108.5 . . ?
C17S C18S H18A 108.5 . . ?
C17S C18S H18B 108.5 . . ?
H18A C18S H18B 107.5 . . ?
C15S C19S H19S 120.6 . . ?
C15S C19S C20S 118.8(16) . . ?
H19S C19S C20S 120.6 . . ?
C19S C20S H20A 109.7 . . ?
C19S C20S H20B 109.7 . . ?
C19S C20S C21S 109.8(15) . . ?
H20A C20S H20B 108.2 . . ?
H20A C20S C21S 109.7 . . ?
H20B C20S C21S 109.7 . . ?
C20S C21S C22S 108.9(16) . . ?
C20S C21S C23S 108.9(17) . . ?
C20S C21S C24S 117.3(16) . . ?
C22S C21S C23S 114.2(18) . . ?
C22S C21S C24S 103.9(16) . . ?
C23S C21S C24S 103.8(16) . . ?
C16S C22S C21S 116.2(16) . . ?
C16S C22S H22S 104.3 . . ?
C16S C22S C26S 118.2(15) . . ?
C21S C22S H22S 104.3 . . ?
C21S C22S C26S 107.9(16) . . ?
H22S C22S C26S 104.3 . . ?
C21S C23S H23C 109.5 . . ?
C21S C23S H23D 109.5 . . ?
C21S C23S H23E 109.5 . . ?
H23C C23S H23D 109.5 . . ?
H23C C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
C21S C24S H24S 107.9 . . ?
C21S C24S C25S 104.4(15) . . ?
C21S C24S O27S 118.4(17) . . ?
H24S C24S C25S 107.9 . . ?
H24S C24S O27S 107.9 . . ?
C25S C24S O27S 110.1(15) . . ?
C24S C25S H25S 104.9 . . ?
C24S C25S C26S 107.7(15) . . ?
C24S C25S N31S 115.3(15) . . ?
H25S C25S C26S 104.9 . . ?
H25S C25S N31S 104.9 . . ?
C26S C25S N31S 117.7(15) . . ?
C22S C26S C25S 98.0(14) . . ?
C22S C26S H26A 112.2 . . ?
C22S C26S H26B 112.2 . . ?
C25S C26S H26A 112.2 . . ?
C25S C26S H26B 112.2 . . ?
H26A C26S H26B 109.8 . . ?
C24S O27S C28S 121.0(19) . . ?
O27S C28S O29S 121(2) . . ?
O27S C28S C30S 110(3) . . ?
O29S C28S C30S 128(3) . . ?
C25S N31S C32S 112.8(13) . . ?
C25S N31S C35S 110.2(15) . . ?
C25S N31S C38S 116.0(15) . . ?
C32S N31S C35S 108.7(16) . . ?
C32S N31S C38S 110.3(15) . . ?
C35S N31S C38S 97.6(16) . . ?
N31S C32S H32A 108.5 . . ?
N31S C32S H32B 108.5 . . ?
N31S C32S C33S 115.3(16) . . ?
H32A C32S H32B 107.5 . . ?
H32A C32S C33S 108.5 . . ?
H32B C32S C33S 108.5 . . ?
C32S C33S H33S 119.6 . . ?
C32S C33S C34S 121(2) . . ?
H33S C33S C34S 119.6 . . ?
C33S C34S H34A 120.0 . . ?
C33S C34S H34B 120.0 . . ?
H34A C34S H34B 120.0 . . ?
N31S C35S H35C 110.0 . . ?
N31S C35S H35D 110.0 . . ?
N31S C35S C36S 108.7(19) . . ?
H35C C35S H35D 108.3 . . ?
H35C C35S C36S 110.0 . . ?
H35D C35S C36S 110.0 . . ?
C35S C36S H36A 111.4 . . ?
C35S C36S H36B 111.4 . . ?
C35S C36S C37S 102(2) . . ?
H36A C36S H36B 109.3 . . ?
H36A C36S C37S 111.4 . . ?
H36B C36S C37S 111.4 . . ?
C36S C37S H37A 109.1 . . ?
C36S C37S H37B 109.1 . . ?
C36S C37S C38S 112(2) . . ?
H37A C37S H37B 107.9 . . ?
H37A C37S C38S 109.1 . . ?
H37B C37S C38S 109.1 . . ?
N31S C38S C37S 109(2) . . ?
N31S C38S H38A 109.9 . . ?
N31S C38S H38B 109.9 . . ?
C37S C38S H38A 109.9 . . ?
C37S C38S H38B 109.9 . . ?
H38A C38S H38B 108.3 . . ?
H51A C51S H51B 107.9 . . ?
H51A C51S C52S 109.1 . . ?
H51A C51S N56S 109.1 . . ?
H51B C51S C52S 109.1 . . ?
H51B C51S N56S 109.1 . . ?
C52S C51S N56S 112(2) . . ?
C51S C52S H52A 106.5 . . ?
C51S C52S H52B 106.5 . . ?
C51S C52S O53S 123(3) . . ?
H52A C52S H52B 106.5 . . ?
H52A C52S O53S 106.5 . . ?
H52B C52S O53S 106.5 . . ?
C52S O53S C54S 114(2) . . ?
O53S C54S H54A 109.3 . . ?
O53S C54S H54B 109.3 . . ?
O53S C54S C55S 112(3) . . ?
H54A C54S H54B 107.9 . . ?
H54A C54S C55S 109.3 . . ?
H54B C54S C55S 109.3 . . ?
C54S C55S H55A 111.1 . . ?
C54S C55S H55B 111.1 . . ?
C54S C55S N56S 103(3) . . ?
H55A C55S H55B 109.1 . . ?
H55A C55S N56S 111.1 . . ?
H55B C55S N56S 111.1 . . ?
C51S N56S C55S 111(2) . . ?
C51S N56S C57S 118(2) . . ?
C55S N56S C57S 116(2) . . ?
N56S C57S H57S 106.4 . . ?
N56S C57S C58S 114(2) . . ?
N56S C57S C62S 109(2) . . ?
H57S C57S C58S 106.4 . . ?
H57S C57S C62S 106.4 . . ?
C58S C57S C62S 114(2) . . ?
C57S C58S H58A 108.9 . . ?
C57S C58S H58B 108.9 . . ?
C57S C58S C59S 113(2) . . ?
H58A C58S H58B 107.7 . . ?
H58A C58S C59S 108.9 . . ?
H58B C58S C59S 108.9 . . ?
C58S C59S C60S 109(2) . . ?
C58S C59S C63S 101(2) . . ?
C58S C59S C65S 107(2) . . ?
C60S C59S C63S 122(3) . . ?
C60S C59S C65S 108(2) . . ?
C63S C59S C65S 109(2) . . ?
C59S C60S H60S 106.8 . . ?
C59S C60S C61S 111(2) . . ?
C59S C60S C68S 114(3) . . ?
H60S C60S C61S 106.8 . . ?
H60S C60S C68S 106.8 . . ?
C61S C60S C68S 111(2) . . ?
C60S C61S H61A 110.3 . . ?
C60S C61S H61B 110.3 . . ?
C60S C61S C62S 107(2) . . ?
H61A C61S H61B 108.6 . . ?
H61A C61S C62S 110.3 . . ?
H61B C61S C62S 110.3 . . ?
C57S C62S C61S 110(2) . . ?
C57S C62S H62S 109.9 . . ?
C57S C62S O64S 110(2) . . ?
C61S C62S H62S 109.9 . . ?
C61S C62S O64S 107(2) . . ?
H62S C62S O64S 109.9 . . ?
C59S C63S H63A 109.5 . . ?
C59S C63S H63B 109.5 . . ?
C59S C63S H63C 109.5 . . ?
H63A C63S H63B 109.5 . . ?
H63A C63S H63C 109.5 . . ?
H63B C63S H63C 109.5 . . ?
C59S C65S H65S 105.4 . . ?
C59S C65S C66S 112(2) . . ?
C59S C65S C69S 118(2) . . ?
H65S C65S C66S 105.4 . . ?
H65S C65S C69S 105.4 . . ?
C66S C65S C69S 110(2) . . ?
C65S C66S H66S 105.6 . . ?
C65S C66S C67S 118(3) . . ?
C65S C66S C72S 106(2) . . ?
H66S C66S C67S 105.6 . . ?
H66S C66S C72S 105.6 . . ?
C67S C66S C72S 115(2) . . ?
C66S C67S H67A 109.0 . . ?
C66S C67S H67B 109.0 . . ?
C66S C67S C68S 113(2) . . ?
H67A C67S H67B 107.8 . . ?
H67A C67S C68S 109.0 . . ?
H67B C67S C68S 109.0 . . ?
C60S C68S C67S 115(2) . . ?
C60S C68S H68A 108.6 . . ?
C60S C68S H68B 108.6 . . ?
C67S C68S H68A 108.6 . . ?
C67S C68S H68B 108.6 . . ?
H68A C68S H68B 107.6 . . ?
C65S C69S H69S 122.7 . . ?
C65S C69S C70S 115(2) . . ?
H69S C69S C70S 122.7 . . ?
C69S C70S H70C 109.9 . . ?
C69S C70S H70D 109.9 . . ?
C69S C70S C71S 109(2) . . ?
H70C C70S H70D 108.3 . . ?
H70C C70S C71S 109.9 . . ?
H70D C70S C71S 109.9 . . ?
C70S C71S C72S 109(2) . . ?
C70S C71S C73S 111(2) . . ?
C70S C71S C74S 113(2) . . ?
C72S C71S C73S 118(3) . . ?
C72S C71S C74S 103(2) . . ?
C73S C71S C74S 103(2) . . ?
C66S C72S C71S 115(2) . . ?
C66S C72S H72S 101.3 . . ?
C66S C72S C76S 120(2) . . ?
C71S C72S H72S 101.3 . . ?
C71S C72S C76S 113(2) . . ?
H72S C72S C76S 101.3 . . ?
C71S C73S H73A 109.5 . . ?
C71S C73S H73B 109.5 . . ?
C71S C73S H73C 109.5 . . ?
H73A C73S H73B 109.5 . . ?
H73A C73S H73C 109.5 . . ?
H73B C73S H73C 109.5 . . ?
C71S C74S H74S 102.3 . . ?
C71S C74S C75S 103.0(19) . . ?
C71S C74S O77S 121(3) . . ?
H74S C74S C75S 102.3 . . ?
H74S C74S O77S 102.3 . . ?
C75S C74S O77S 123(2) . . ?
C74S C75S H75S 101.8 . . ?
C74S C75S C76S 111.9(19) . . ?
C74S C75S N81S 116(2) . . ?
H75S C75S C76S 101.8 . . ?
H75S C75S N81S 101.8 . . ?
C76S C75S N81S 120(2) . . ?
C72S C76S C75S 98.4(18) . . ?
C72S C76S H76A 112.1 . . ?
C72S C76S H76B 112.1 . . ?
C75S C76S H76A 112.1 . . ?
C75S C76S H76B 112.1 . . ?
H76A C76S H76B 109.7 . . ?
C74S O77S C78S 116(3) . . ?
C75S N81S C82S 121(2) . . ?
C75S N81S C85S 115.2(12) . . ?
C75S N81S C88S 115.4(12) . . ?
C82S N81S C85S 100.2(7) . . ?
C82S N81S C88S 100.9(7) . . ?
C85S N81S C88S 100.4(7) . . ?
N81S C82S H82A 107.9 . . ?
N81S C82S H82B 107.9 . . ?
N81S C82S C83S 117(3) . . ?
H82A C82S H82B 107.2 . . ?
H82A C82S C83S 107.9 . . ?
H82B C82S C83S 107.9 . . ?
C82S C83S H83S 121.5 . . ?
C82S C83S C84S 117(4) . . ?
H83S C83S C84S 121.5 . . ?
C83S C84S H84A 120.0 . . ?
C83S C84S H84B 120.0 . . ?
H84A C84S H84B 120.0 . . ?
H83' C83' C84' 123.8 . . ?
C83' C84' H84C 120.0 . . ?
C83' C84' H84D 120.0 . . ?
H84C C84' H84D 120.0 . . ?
N81S C85S H85A 109.8 . . ?
N81S C85S H85B 109.8 . . ?
N81S C85S C86S 109.6(8) . . ?
H85A C85S H85B 108.2 . . ?
H85A C85S C86S 109.8 . . ?
H85B C85S C86S 109.8 . . ?
C85S C86S H86A 110.9 . . ?
C85S C86S H86B 110.9 . . ?
C85S C86S C87S 104.3(6) . . ?
H86A C86S H86B 108.9 . . ?
H86A C86S C87S 110.9 . . ?
H86B C86S C87S 110.9 . . ?
C86S C87S H87A 110.8 . . ?
C86S C87S H87B 110.8 . . ?
C86S C87S C88S 104.7(6) . . ?
H87A C87S H87B 108.9 . . ?
H87A C87S C88S 110.8 . . ?
H87B C87S C88S 110.8 . . ?
N81S C88S C87S 110.9(9) . . ?
N81S C88S H88A 109.5 . . ?
N81S C88S H88B 109.5 . . ?
C87S C88S H88A 109.4 . . ?
C87S C88S H88B 109.5 . . ?
H88A C88S H88B 108.0 . . ?
O109 Na1 O228 168.0(6) . . ?
O109 Na1 Na5 92.2(4) . . ?
O109 Na1 O1W 87.0(5) . . ?
O109 Na1 O2W 98.7(5) . . ?
O109 Na1 O3W 87.4(5) . . ?
O109 Na1 O4W 109.0(6) . . ?
O228 Na1 Na5 94.8(5) . . ?
O228 Na1 O1W 84.4(5) . . ?
O228 Na1 O2W 88.5(6) . . ?
O228 Na1 O3W 84.2(6) . . ?
O228 Na1 O4W 81.5(6) . . ?
Na5 Na1 O1W 170.4(5) . . ?
Na5 Na1 O2W 107.2(5) . . ?
Na5 Na1 O3W 79.8(5) . . ?
Na5 Na1 O4W 28.7(5) . . ?
O1W Na1 O2W 82.3(5) . . ?
O1W Na1 O3W 90.6(5) . . ?
O1W Na1 O4W 158.8(6) . . ?
O2W Na1 O3W 170.3(6) . . ?
O2W Na1 O4W 81.6(6) . . ?
O3W Na1 O4W 103.5(6) . . ?
O128 Na2 O129 72.7(5) . . ?
O128 Na2 O5W 166.4(7) . . ?
O128 Na2 O6W 97.0(6) . . ?
O128 Na2 O7W 95.0(7) . . ?
O128 Na2 O17W 85.1(7) . . ?
O129 Na2 O5W 94.6(6) . . ?
O129 Na2 O6W 85.9(6) . . ?
O129 Na2 O7W 163.3(8) . . ?
O129 Na2 O17W 101.5(7) . . ?
O5W Na2 O6W 86.7(7) . . ?
O5W Na2 O7W 98.4(8) . . ?
O5W Na2 O17W 92.9(8) . . ?
O6W Na2 O7W 84.5(8) . . ?
O6W Na2 O17W 172.6(8) . . ?
O7W Na2 O17W 88.2(8) . . ?
O208 Na3 O209 65.6(7) . . ?
O208 Na3 O8W 155.5(11) . . ?
O208 Na3 O10W 87.8(8) . . ?
O208 Na3 O15W 79.6(11) . . ?
O209 Na3 O8W 92.0(10) . . ?
O209 Na3 O10W 91.0(9) . . ?
O209 Na3 O15W 145.2(13) . . ?
O8W Na3 O10W 82.6(10) . . ?
O8W Na3 O15W 122.5(14) . . ?
O10W Na3 O15W 88.9(11) . . ?
O48 Na4 O49 68.9(6) . . ?
O48 Na4 Na14 124.6(9) . . ?
O48 Na4 O12W 84.2(12) . . ?
O48 Na4 O13W 162.4(13) . . ?
O48 Na4 O14W 104.0(17) . . ?
O48 Na4 O26W 87.8(11) . . ?
O49 Na4 Na14 82.5(8) . . ?
O49 Na4 O12W 80.7(11) . . ?
O49 Na4 O13W 96.4(11) . . ?
O49 Na4 O14W 172.8(17) . . ?
O49 Na4 O26W 84.8(11) . . ?
Na14 Na4 O12W 43.9(11) . . ?
Na14 Na4 O13W 40.7(12) . . ?
Na14 Na4 O14W 103.0(17) . . ?
Na14 Na4 O26W 136.9(12) . . ?
O12W Na4 O13W 83.8(15) . . ?
O12W Na4 O14W 99.9(18) . . ?
O12W Na4 O26W 165.2(15) . . ?
O13W Na4 O14W 90.8(19) . . ?
O13W Na4 O26W 100.9(14) . . ?
O14W Na4 O26W 94.1(18) . . ?
O88 Na5 Na1 64.7(5) . . ?
O88 Na5 O4W 82.9(7) . . ?
O88 Na5 O18W 94.6(9) . . ?
O88 Na5 O19W 85.9(8) . . ?
O88 Na5 O20W 84.7(11) . . ?
O88 Na5 O28W 140.7(13) . . ?
Na1 Na5 O4W 30.1(5) . . ?
Na1 Na5 O18W 65.9(7) . . ?
Na1 Na5 O19W 108.0(7) . . ?
Na1 Na5 O20W 140.7(11) . . ?
Na1 Na5 O28W 76.3(11) . . ?
O4W Na5 O18W 86.4(9) . . ?
O4W Na5 O19W 86.4(9) . . ?
O4W Na5 O20W 167.5(13) . . ?
O4W Na5 O28W 60.1(12) . . ?
O18W Na5 O19W 172.7(11) . . ?
O18W Na5 O20W 94.5(13) . . ?
O18W Na5 O28W 72.2(13) . . ?
O19W Na5 O20W 92.8(13) . . ?
O19W Na5 O28W 102.9(14) . . ?
O20W Na5 O28W 132.0(16) . . ?
O68 Na6 O69 66.7(7) . . ?
O68 Na6 O22W 84.9(11) . . ?
O68 Na6 O23W 156.6(18) . . ?
O68 Na6 O24W 98(2) . . ?
O69 Na6 O22W 81.7(10) . . ?
O69 Na6 O23W 91.7(17) . . ?
O69 Na6 O24W 165(2) . . ?
O22W Na6 O23W 101.4(19) . . ?
O22W Na6 O24W 97(2) . . ?
O23W Na6 O24W 103(3) . . ?
O20 Na7 O88 123.6(8) 2_757 . ?
O20 Na7 O109 103.2(7) 2_757 . ?
O20 Na7 O14S 101.8(7) 2_757 . ?
O88 Na7 O109 70.5(6) . . ?
O88 Na7 O14S 134.3(8) . . ?
O109 Na7 O14S 96.3(7) . . ?
O39 Na8 O60 117.0(9) 2_757 2_757 ?
O39 Na8 O5W 115.6(9) 2_757 . ?
O39 Na8 O27W 143.2(17) 2_757 2_757 ?
O60 Na8 O5W 93.2(8) 2_757 . ?
O60 Na8 O27W 50.3(7) 2_757 2_757 ?
O5W Na8 O27W 100.4(16) . 2_757 ?
O8 Na9 O139 106.9(11) 2_747 . ?
O8 Na9 O260 85.7(13) 2_747 1_545 ?
O8 Na9 Na12 87.7(10) 2_747 2_747 ?
O8 Na9 O9W 177.0(16) 2_747 . ?
O8 Na9 O11W 94.1(17) 2_747 . ?
O8 Na9 O16W 133.4(13) 2_747 . ?
O139 Na9 O260 152.6(14) . 1_545 ?
O139 Na9 Na12 73.7(10) . 2_747 ?
O139 Na9 O9W 76.1(14) . . ?
O139 Na9 O11W 107.7(18) . . ?
O139 Na9 O16W 46.7(11) . . ?
O260 Na9 Na12 82.9(11) 1_545 2_747 ?
O260 Na9 O9W 91.6(16) 1_545 . ?
O260 Na9 O11W 95.1(19) 1_545 . ?
O260 Na9 O16W 107.1(15) 1_545 . ?
Na12 Na9 O9W 93.2(13) 2_747 . ?
Na12 Na9 O11W 177.2(18) 2_747 . ?
Na12 Na9 O16W 51.5(11) 2_747 . ?
O9W Na9 O11W 84.9(19) . . ?
O9W Na9 O16W 48.7(13) . . ?
O11W Na9 O16W 127.7(19) . . ?
O79 Na10 O148 129.3(13) 2_757 . ?
O79 Na10 O29W 126.7(14) 2_757 . ?
O79 Na10 O30W 110.6(16) 2_757 . ?
O148 Na10 O29W 91.7(12) . . ?
O148 Na10 O30W 87.9(15) . . ?
O29W Na10 O30W 102.3(17) . . ?
C158 Na11 O160 19.0(5) . . ?
C158 Na11 O328 103.2(14) . 2_646 ?
C158 Na11 O329 88.4(14) . 2_646 ?
C158 Na11 Na12 71.7(11) . 2_747 ?
C158 Na11 Na14 98.3(12) . 2_747 ?
C158 Na11 O25W 144(2) . . ?
C158 Na11 O32W 112(2) . . ?
O160 Na11 O328 84.9(14) . 2_646 ?
O160 Na11 O329 85.1(16) . 2_646 ?
O160 Na11 Na12 89.2(15) . 2_747 ?
O160 Na11 Na14 80.7(13) . 2_747 ?
O160 Na11 O25W 162(2) . . ?
O160 Na11 O32W 102(2) . . ?
O328 Na11 O329 64.7(12) 2_646 2_646 ?
O328 Na11 Na12 142.1(17) 2_646 2_747 ?
O328 Na11 Na14 37.3(9) 2_646 2_747 ?
O328 Na11 O25W 113(2) 2_646 . ?
O328 Na11 O32W 74.9(19) 2_646 . ?
O329 Na11 Na12 77.5(14) 2_646 2_747 ?
O329 Na11 Na14 101.3(15) 2_646 2_747 ?
O329 Na11 O25W 106(2) 2_646 . ?
O329 Na11 O32W 138(2) 2_646 . ?
Na12 Na11 Na14 169.9(16) 2_747 2_747 ?
Na12 Na11 O25W 78.9(17) 2_747 . ?
Na12 Na11 O32W 143(2) 2_747 . ?
Na14 Na11 O25W 110.9(19) 2_747 . ?
Na14 Na11 O32W 41.7(17) 2_747 . ?
O25W Na11 O32W 80(2) . . ?
O29 Na12 Na9 84.7(10) . 2_757 ?
O29 Na12 Na11 97.6(12) . 2_757 ?
O29 Na12 O16W 134.3(15) . 2_757 ?
Na9 Na12 Na11 161.5(15) 2_757 2_757 ?
Na9 Na12 O16W 54.5(10) 2_757 2_757 ?
Na11 Na12 O16W 127.8(17) 2_757 2_757 ?
O328 Na14 Na4 131.1(15) 1_656 . ?
O328 Na14 Na11 50.3(11) 1_656 2_757 ?
O328 Na14 O12W 166(2) 1_656 . ?
O328 Na14 O13W 92.3(18) 1_656 . ?
O328 Na14 O21W 93.6(18) 1_656 . ?
O328 Na14 O32W 79.8(17) 1_656 2_757 ?
Na4 Na14 Na11 91.7(11) . 2_757 ?
Na4 Na14 O12W 40.6(10) . . ?
Na4 Na14 O13W 42.6(12) . . ?
Na4 Na14 O21W 128.2(19) . . ?
Na4 Na14 O32W 79.6(15) . 2_757 ?
Na11 Na14 O12W 115.6(16) 2_757 . ?
Na11 Na14 O13W 74.4(15) 2_757 . ?
Na11 Na14 O21W 102.7(18) 2_757 . ?
Na11 Na14 O32W 33.7(13) 2_757 2_757 ?
O12W Na14 O13W 82.4(18) . . ?
O12W Na14 O21W 89.7(19) . . ?
O12W Na14 O32W 86.8(19) . 2_757 ?
O13W Na14 O21W 169(2) . . ?
O13W Na14 O32W 86.3(19) . 2_757 ?
O21W Na14 O32W 86(2) . 2_757 ?
Na1 O4W Na5 121.2(8) . . ?
Na2 O5W Na8 117.1(9) . . ?
Na4 O12W Na14 95.6(16) . . ?
Na4 O13W Na14 96.8(18) . . ?
Na9 O16W Na12 74.0(14) . 2_747 ?
Na11 O32W Na14 105(2) . 2_747 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.427(7) . ?
O1 C6 1.424(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.500(8) . ?
C2 O7 1.424(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.505(8) . ?
C3 O8 1.436(9) . ?
C4 H4 1.0000 . ?
C4 C5 1.510(8) . ?
C4 O9 1.442(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.506(8) . ?
C5 O147 1.422(7) . ?
C6 H6 1.0000 . ?
C6 C10 1.514(12) . ?
O7 C25 1.422(7) . ?
O8 Na9 2.40(3) 2_757 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 S11 1.807(10) . ?
S11 C12 1.763(7) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C18 1.554(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C18 O19 1.194(8) . ?
C18 O20 1.193(8) . ?
O20 Na7 2.66(2) 2_747 ?
O21 C22 1.428(7) . ?
O21 C26 1.422(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.509(8) . ?
C22 O27 1.428(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.504(8) . ?
C23 O28 1.436(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.506(8) . ?
C24 O29 1.438(9) . ?
C25 H25 1.0000 . ?
C25 C26 1.504(8) . ?
C26 H26 1.0000 . ?
C26 C30 1.511(12) . ?
O27 C45 1.431(7) . ?
O29 Na12 3.00(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 S31 1.812(10) . ?
S31 C32 1.755(7) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38 1.559(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C38 O39 1.195(8) . ?
C38 O40 1.188(8) . ?
O39 Na8 2.84(3) 2_747 ?
O41 C42 1.418(7) . ?
O41 C46 1.425(8) . ?
C42 H42 1.0000 . ?
C42 C43 1.505(8) . ?
C42 O47 1.425(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.502(8) . ?
C43 O48 1.436(9) . ?
C44 H44 1.0000 . ?
C44 C45 1.503(8) . ?
C44 O49 1.434(9) . ?
C45 H45 1.0000 . ?
C45 C46 1.508(8) . ?
C46 H46 1.0000 . ?
C46 C50 1.523(12) . ?
O47 C65 1.426(7) . ?
O48 Na4 2.43(2) . ?
O49 Na4 2.53(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 S51 1.803(10) . ?
S51 C52 1.748(8) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C58 1.556(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C58 O59 1.189(8) . ?
C58 O60 1.190(8) . ?
O60 Na8 2.81(3) 2_747 ?
O61 C62 1.423(7) . ?
O61 C66 1.428(7) . ?
C62 H62 1.0000 . ?
C62 C63 1.504(8) . ?
C62 O67 1.429(7) . ?
C63 H63 1.0000 . ?
C63 C64 1.506(8) . ?
C63 O68 1.438(9) . ?
C64 H64 1.0000 . ?
C64 C65 1.506(8) . ?
C64 O69 1.441(9) . ?
C65 H65 1.0000 . ?
C65 C66 1.506(8) . ?
C66 H66 1.0000 . ?
C66 C70 1.518(12) . ?
O67 C85 1.425(7) . ?
O68 Na6 2.55(2) . ?
O69 Na6 2.50(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 S71 1.800(10) . ?
S71 C72 1.748(7) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C75 C78 1.555(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C78 O79 1.188(8) . ?
C78 O80 1.190(8) . ?
O79 Na10 2.87(4) 2_747 ?
O81 C82 1.420(7) . ?
O81 C86 1.423(8) . ?
C82 H82 1.0000 . ?
C82 C83 1.502(8) . ?
C82 O87 1.432(7) . ?
C83 H83 1.0000 . ?
C83 C84 1.505(8) . ?
C83 O88 1.435(9) . ?
C84 H84 1.0000 . ?
C84 C85 1.508(8) . ?
C84 O89 1.440(9) . ?
C85 H85 1.0000 . ?
C85 C86 1.508(8) . ?
C86 H86 1.0000 . ?
C86 C90 1.518(12) . ?
O87 C105 1.429(7) . ?
O88 Na5 2.48(2) . ?
O88 Na7 2.81(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 S91 1.799(10) . ?
S91 C92 1.741(8) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 C98 1.558(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C98 O99 1.186(8) . ?
C98 O100 1.187(8) . ?
O101 C102 1.417(7) . ?
O101 C106 1.431(7) . ?
C102 H102 1.0000 . ?
C102 C103 1.503(8) . ?
C102 O107 1.430(7) . ?
C103 H103 1.0000 . ?
C103 C104 1.503(8) . ?
C103 O108 1.439(9) . ?
C104 H104 1.0000 . ?
C104 C105 1.507(8) . ?
C104 O109 1.433(9) . ?
C105 H105 1.0000 . ?
C105 C106 1.509(8) . ?
C106 H106 1.0000 . ?
C106 C110 1.528(12) . ?
O107 C125 1.432(7) . ?
O109 Na1 2.425(14) . ?
O109 Na7 2.70(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 S111 1.779(10) . ?
S111 C112 1.732(9) . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C115 C118 1.558(14) . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C118 O119 1.190(8) . ?
C118 O120 1.188(8) . ?
O121 C122 1.420(7) . ?
O121 C126 1.428(7) . ?
C122 H122 1.0000 . ?
C122 C123 1.503(8) . ?
C122 O127 1.420(7) . ?
C123 H123 1.0000 . ?
C123 C124 1.500(8) . ?
C123 O128 1.437(9) . ?
C124 H124 1.0000 . ?
C124 C125 1.507(8) . ?
C124 O129 1.434(9) . ?
C125 H125 1.0000 . ?
C125 C126 1.505(8) . ?
C126 H126 1.0000 . ?
C126 C130 1.516(12) . ?
O127 C145 1.423(7) . ?
O128 Na2 2.362(15) . ?
O129 Na2 2.454(15) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 S131 1.810(10) . ?
S131 C132 1.751(8) . ?
C132 C133 1.3900 . ?
C132 C137 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 C138 1.560(13) . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 H137 0.9500 . ?
C138 O139 1.190(8) . ?
C138 O140 1.184(8) . ?
O139 Na9 2.32(3) . ?
O141 C142 1.428(8) . ?
O141 C146 1.422(7) . ?
C142 H142 1.0000 . ?
C142 C143 1.507(8) . ?
C142 O147 1.430(7) . ?
C143 H143 1.0000 . ?
C143 C144 1.503(8) . ?
C143 O148 1.436(9) . ?
C144 H144 1.0000 . ?
C144 C145 1.503(8) . ?
C144 O149 1.433(9) . ?
C145 H145 1.0000 . ?
C145 C146 1.503(8) . ?
C146 H146 1.0000 . ?
C146 C150 1.515(12) . ?
O148 Na10 2.83(4) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 S151 1.807(10) . ?
S151 C152 1.750(7) . ?
C152 C153 1.3900 . ?
C152 C157 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C155 C158 1.557(13) . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 H157 0.9500 . ?
C158 O159 1.189(8) . ?
C158 O160 1.189(8) . ?
C158 Na11 3.11(4) . ?
O160 Na11 2.32(4) . ?
O201 C202 1.429(8) . ?
O201 C206 1.432(8) . ?
C202 H202 1.0000 . ?
C202 C203 1.478(9) . ?
C202 O207 1.433(8) . ?
C203 H203 1.0000 . ?
C203 C204 1.480(9) . ?
C203 O208 1.464(10) . ?
C204 H204 1.0000 . ?
C204 C205 1.480(9) . ?
C204 O209 1.462(10) . ?
C205 H205 1.0000 . ?
C205 C206 1.480(9) . ?
C205 O347 1.440(8) . ?
C206 H206 1.0000 . ?
C206 C210 1.548(15) . ?
O207 C225 1.438(8) . ?
O208 Na3 2.60(2) . ?
O209 Na3 2.48(2) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 S211 1.800(12) . ?
S211 C212 1.737(9) . ?
C212 C213 1.3900 . ?
C212 C217 1.3900 . ?
C213 H213 0.9500 . ?
C213 C214 1.3900 . ?
C214 H214 0.9500 . ?
C214 C215 1.3900 . ?
C215 C216 1.3900 . ?
C215 C218 1.540(16) . ?
C216 H216 0.9500 . ?
C216 C217 1.3900 . ?
C217 H217 0.9500 . ?
C218 O219 1.197(9) . ?
C218 O220 1.204(10) . ?
O221 C222 1.434(8) . ?
O221 C226 1.439(8) . ?
C222 H222 1.0000 . ?
C222 C223 1.480(9) . ?
C222 O227 1.442(8) . ?
C223 H223 1.0000 . ?
C223 C224 1.484(9) . ?
C223 O228 1.460(10) . ?
C224 H224 1.0000 . ?
C224 C225 1.482(9) . ?
C224 O229 1.464(10) . ?
C225 H225 1.0000 . ?
C225 C226 1.483(9) . ?
C226 H226 1.0000 . ?
C226 C230 1.547(15) . ?
O227 C245 1.442(8) . ?
O228 Na1 2.372(15) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C230 S231 1.802(12) . ?
S231 C232 1.740(9) . ?
C232 C233 1.3900 . ?
C232 C237 1.3900 . ?
C233 H233 0.9500 . ?
C233 C234 1.3900 . ?
C234 H234 0.9500 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C235 C238 1.542(16) . ?
C236 H236 0.9500 . ?
C236 C237 1.3900 . ?
C237 H237 0.9500 . ?
C238 O239 1.200(10) . ?
C238 O240 1.200(10) . ?
O241 C242 1.438(8) . ?
O241 C246 1.438(8) . ?
C242 H242 1.0000 . ?
C242 C243 1.488(8) . ?
C242 O247 1.437(8) . ?
C243 H243 1.0000 . ?
C243 C244 1.482(9) . ?
C243 O248 1.461(10) . ?
C244 H244 1.0000 . ?
C244 C245 1.483(8) . ?
C244 O249 1.463(10) . ?
C245 H245 1.0000 . ?
C245 C246 1.480(9) . ?
C246 H246 1.0000 . ?
C246 C250 1.544(15) . ?
O247 C265 1.437(8) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C250 S251 1.805(12) . ?
S251 C252 1.743(9) . ?
C252 C253 1.3900 . ?
C252 C257 1.3900 . ?
C253 H253 0.9500 . ?
C253 C254 1.3900 . ?
C254 H254 0.9500 . ?
C254 C255 1.3900 . ?
C255 C256 1.3900 . ?
C255 C258 1.543(16) . ?
C256 H256 0.9500 . ?
C256 C257 1.3900 . ?
C257 H257 0.9500 . ?
C258 O259 1.197(10) . ?
C258 O260 1.198(10) . ?
O260 Na9 2.54(3) 1_565 ?
O261 C262 1.434(8) . ?
O261 C266 1.434(8) . ?
C262 H262 1.0000 . ?
C262 C263 1.482(9) . ?
C262 O267 1.437(8) . ?
C263 H263 1.0000 . ?
C263 C264 1.484(9) . ?
C263 O268 1.467(11) . ?
C264 H264 1.0000 . ?
C264 C265 1.484(9) . ?
C264 O269 1.466(10) . ?
C265 H265 1.0000 . ?
C265 C266 1.486(9) . ?
C266 H266 1.0000 . ?
C266 C270 1.546(15) . ?
O267 C285 1.440(8) . ?
O268 Na13 2.52(6) . ?
C270 H27A 0.9900 . ?
C270 H27B 0.9900 . ?
C270 S271 1.799(12) . ?
O281 C282 1.437(8) . ?
O281 C286 1.440(8) . ?
C282 H282 1.0000 . ?
C282 C283 1.481(9) . ?
C282 O287 1.437(8) . ?
C283 H283 1.0000 . ?
C283 C284 1.481(9) . ?
C283 O288 1.469(11) . ?
C284 H284 1.0000 . ?
C284 C285 1.480(9) . ?
C284 O289 1.463(11) . ?
C285 H285 1.0000 . ?
C285 C286 1.482(9) . ?
C286 H286 1.0000 . ?
C286 C290 1.542(15) . ?
O287 C305 1.440(8) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C290 S291 1.790(12) . ?
S291 C292 1.741(9) . ?
C292 C293 1.3900 . ?
C292 C297 1.3900 . ?
C293 H293 0.9500 . ?
C293 C294 1.3900 . ?
C294 H294 0.9500 . ?
C294 C295 1.3900 . ?
C295 C296 1.3900 . ?
C295 C298 1.543(16) . ?
C296 H296 0.9500 . ?
C296 C297 1.3900 . ?
C297 H297 0.9500 . ?
C298 O299 1.201(10) . ?
C298 O300 1.197(10) . ?
S29A C29B 1.737(10) . ?
C29B C29C 1.3900 . ?
C29B C29G 1.3900 . ?
C29C H29E 0.9500 . ?
C29C C29D 1.3900 . ?
C29D H29F 0.9500 . ?
C29D C29E 1.3900 . ?
C29E C29F 1.3900 . ?
C29E C29H 1.543(16) . ?
C29F H29G 0.9500 . ?
C29F C29G 1.3900 . ?
C29G H29H 0.9500 . ?
C29H O29I 1.199(10) . ?
C29H O29J 1.200(10) . ?
O301 C302 1.435(8) . ?
O301 C306 1.438(8) . ?
C302 H302 1.0000 . ?
C302 C303 1.476(9) . ?
C302 O307 1.440(8) . ?
C303 H303 1.0000 . ?
C303 C304 1.479(9) . ?
C303 O308 1.466(11) . ?
C304 H304 1.0000 . ?
C304 C305 1.482(9) . ?
C304 O309 1.462(11) . ?
C305 H305 1.0000 . ?
C305 C306 1.484(9) . ?
C306 H306 1.0000 . ?
C306 C310 1.551(15) . ?
O307 C325 1.437(8) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 S311 1.785(12) . ?
S311 C312 1.740(9) . ?
C312 C313 1.3900 . ?
C312 C317 1.3900 . ?
C313 H313 0.9500 . ?
C313 C314 1.3900 . ?
C314 H314 0.9500 . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C315 C318 1.545(16) . ?
C316 H316 0.9500 . ?
C316 C317 1.3900 . ?
C317 H317 0.9500 . ?
C318 O319 1.209(9) . ?
C318 O320 1.193(9) . ?
O321 C322 1.433(8) . ?
O321 C326 1.433(8) . ?
C322 H322 1.0000 . ?
C322 C323 1.479(9) . ?
C322 O327 1.437(8) . ?
C323 H323 1.0000 . ?
C323 C324 1.483(9) . ?
C323 O328 1.466(10) . ?
C324 H324 1.0000 . ?
C324 C325 1.481(9) . ?
C324 O329 1.461(11) . ?
C325 H325 1.0000 . ?
C325 C326 1.476(9) . ?
C326 H326 1.0000 . ?
C326 C330 1.547(15) . ?
O327 C345 1.435(8) . ?
O328 Na11 2.91(5) 2_656 ?
O328 Na14 2.29(4) 1_454 ?
O329 Na11 2.50(5) 2_656 ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C330 S331 1.801(12) . ?
S331 C332 1.735(9) . ?
C332 C333 1.3900 . ?
C332 C337 1.3900 . ?
C333 H333 0.9500 . ?
C333 C334 1.3900 . ?
C334 H334 0.9500 . ?
C334 C335 1.3900 . ?
C335 C336 1.3900 . ?
C335 C338 1.542(16) . ?
C336 H336 0.9500 . ?
C336 C337 1.3900 . ?
C337 H337 0.9500 . ?
C338 O339 1.199(10) . ?
C338 O340 1.200(10) . ?
O341 C342 1.433(8) . ?
O341 C346 1.436(8) . ?
C342 H342 1.0000 . ?
C342 C343 1.482(9) . ?
C342 O347 1.439(8) . ?
C343 H343 1.0000 . ?
C343 C344 1.486(9) . ?
C343 O348 1.468(10) . ?
C344 H344 1.0000 . ?
C344 C345 1.481(9) . ?
C344 O349 1.468(10) . ?
C345 H345 1.0000 . ?
C345 C346 1.486(9) . ?
C346 H346 1.0000 . ?
C346 C350 1.552(15) . ?
C350 H35A 0.9900 . ?
C350 H35B 0.9900 . ?
C350 S351 1.803(13) . ?
S351 C352 1.736(10) . ?
C352 C353 1.3900 . ?
C352 C357 1.3900 . ?
C353 H353 0.9500 . ?
C353 C354 1.3900 . ?
C354 H354 0.9500 . ?
C354 C355 1.3900 . ?
C355 C356 1.3900 . ?
C355 C358 1.543(16) . ?
C356 H356 0.9500 . ?
C356 C357 1.3900 . ?
C357 H357 0.9500 . ?
C358 O359 1.199(10) . ?
C358 O360 1.199(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1S C2S 1.505(18) . ?
C1S N6S 1.55(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C2S O3S 1.43(3) . ?
O3S C4S 1.47(3) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C4S C5S 1.41(3) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C5S N6S 1.52(3) . ?
N6S C7S 1.54(2) . ?
C7S H7S 1.0000 . ?
C7S C8S 1.53(2) . ?
C7S C12S 1.50(3) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C8S C9S 1.55(2) . ?
C9S C10S 1.46(3) . ?
C9S C13S 1.59(3) . ?
C9S C15S 1.53(3) . ?
C10S H10S 1.0000 . ?
C10S C11S 1.58(3) . ?
C10S C18S 1.51(3) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C11S C12S 1.53(3) . ?
C12S H12S 1.0000 . ?
C12S O14S 1.476(19) . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
O14S Na7 2.87(2) . ?
C15S H15S 1.0000 . ?
C15S C16S 1.59(2) . ?
C15S C19S 1.54(2) . ?
C16S H16S 1.0000 . ?
C16S C17S 1.388(15) . ?
C16S C22S 1.60(3) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.51(3) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C19S H19S 0.9500 . ?
C19S C20S 1.51(2) . ?
C20S H20A 0.9900 . ?
C20S H20B 0.9900 . ?
C20S C21S 1.54(3) . ?
C21S C22S 1.49(3) . ?
C21S C23S 1.58(3) . ?
C21S C24S 1.50(3) . ?
C22S H22S 1.0000 . ?
C22S C26S 1.56(3) . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
C24S H24S 1.0000 . ?
C24S C25S 1.63(2) . ?
C24S O27S 1.38(2) . ?
C25S H25S 1.0000 . ?
C25S C26S 1.49(2) . ?
C25S N31S 1.48(2) . ?
C26S H26A 0.9900 . ?
C26S H26B 0.9900 . ?
O27S C28S 1.32(3) . ?
C28S O29S 1.25(3) . ?
C28S C30S 1.47(3) . ?
N31S C32S 1.539(17) . ?
N31S C35S 1.49(3) . ?
N31S C38S 1.59(3) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C32S C33S 1.52(3) . ?
C33S H33S 0.9500 . ?
C33S C34S 1.28(3) . ?
C34S H34A 0.9500 . ?
C34S H34B 0.9500 . ?
C35S H35C 0.9900 . ?
C35S H35D 0.9900 . ?
C35S C36S 1.57(3) . ?
C36S H36A 0.9900 . ?
C36S H36B 0.9900 . ?
C36S C37S 1.393(18) . ?
C37S H37A 0.9900 . ?
C37S H37B 0.9900 . ?
C37S C38S 1.434(13) . ?
C38S H38A 0.9900 . ?
C38S H38B 0.9900 . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C51S C52S 1.488(13) . ?
C51S N56S 1.54(3) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C52S O53S 1.42(3) . ?
O53S C54S 1.49(3) . ?
C54S H54A 0.9900 . ?
C54S H54B 0.9900 . ?
C54S C55S 1.42(3) . ?
C55S H55A 0.9900 . ?
C55S H55B 0.9900 . ?
C55S N56S 1.52(3) . ?
N56S C57S 1.53(3) . ?
C57S H57S 1.0000 . ?
C57S C58S 1.51(3) . ?
C57S C62S 1.50(3) . ?
C58S H58A 0.9900 . ?
C58S H58B 0.9900 . ?
C58S C59S 1.54(3) . ?
C59S C60S 1.47(3) . ?
C59S C63S 1.58(3) . ?
C59S C65S 1.51(3) . ?
C60S H60S 1.0000 . ?
C60S C61S 1.59(3) . ?
C60S C68S 1.50(3) . ?
C61S H61A 0.9900 . ?
C61S H61B 0.9900 . ?
C61S C62S 1.53(3) . ?
C62S H62S 1.0000 . ?
C62S O64S 1.47(2) . ?
C63S H63A 0.9800 . ?
C63S H63B 0.9800 . ?
C63S H63C 0.9800 . ?
C65S H65S 1.0000 . ?
C65S C66S 1.60(3) . ?
C65S C69S 1.55(3) . ?
C66S H66S 1.0000 . ?
C66S C67S 1.390(17) . ?
C66S C72S 1.60(3) . ?
C67S H67A 0.9900 . ?
C67S H67B 0.9900 . ?
C67S C68S 1.53(3) . ?
C68S H68A 0.9900 . ?
C68S H68B 0.9900 . ?
C69S H69S 0.9500 . ?
C69S C70S 1.50(3) . ?
C70S H70C 0.9900 . ?
C70S H70D 0.9900 . ?
C70S C71S 1.55(3) . ?
C71S C72S 1.49(3) . ?
C71S C73S 1.57(3) . ?
C71S C74S 1.50(3) . ?
C72S H72S 1.0000 . ?
C72S C76S 1.54(3) . ?
C73S H73A 0.9800 . ?
C73S H73B 0.9800 . ?
C73S H73C 0.9800 . ?
C74S H74S 1.0000 . ?
C74S C75S 1.628(16) . ?
C74S O77S 1.35(2) . ?
C75S H75S 1.0000 . ?
C75S C76S 1.492(17) . ?
C75S N81S 1.45(3) . ?
C76S H76A 0.9900 . ?
C76S H76B 0.9900 . ?
O77S C78S 1.35(3) . ?
N81S C82S 1.510(13) . ?
N81S C85S 1.515(13) . ?
N81S C88S 1.510(13) . ?
C82S H82A 0.9900 . ?
C82S H82B 0.9900 . ?
C82S C83S 1.53(3) . ?
C83S H83S 0.9500 . ?
C83S C84S 1.28(3) . ?
C84S H84A 0.9500 . ?
C84S H84B 0.9500 . ?
C83' H83' 0.9500 . ?
C83' C84' 1.29(3) . ?
C84' H84C 0.9500 . ?
C84' H84D 0.9500 . ?
C85S H85A 0.9900 . ?
C85S H85B 0.9900 . ?
C85S C86S 1.548(10) . ?
C86S H86A 0.9900 . ?
C86S H86B 0.9900 . ?
C86S C87S 1.549(10) . ?
C87S H87A 0.9900 . ?
C87S H87B 0.9900 . ?
C87S C88S 1.539(10) . ?
C88S H88A 0.9900 . ?
C88S H88B 0.9900 . ?
Na1 Na5 4.136(16) . ?
Na1 O1W 2.476(14) . ?
Na1 O2W 2.388(16) . ?
Na1 O3W 2.379(17) . ?
Na1 O4W 2.427(19) . ?
Na2 O5W 2.27(2) . ?
Na2 O6W 2.48(2) . ?
Na2 O7W 2.37(3) . ?
Na2 O17W 2.42(2) . ?
Na3 O8W 2.43(3) . ?
Na3 O10W 2.33(3) . ?
Na3 O15W 2.39(4) . ?
Na4 Na14 3.50(4) . ?
Na4 O12W 2.29(4) . ?
Na4 O13W 2.38(4) . ?
Na4 O14W 2.51(7) . ?
Na4 O26W 2.40(4) . ?
Na5 O4W 2.32(2) . ?
Na5 O18W 2.41(3) . ?
Na5 O19W 2.53(3) . ?
Na5 O20W 2.20(4) . ?
Na5 O28W 1.95(4) . ?
Na6 O22W 2.30(4) . ?
Na6 O23W 2.05(6) . ?
Na6 O24W 2.38(8) . ?
Na7 O20 2.66(2) 2_757 ?
Na8 O39 2.84(3) 2_757 ?
Na8 O60 2.81(3) 2_757 ?
Na8 O5W 2.72(3) . ?
Na8 O27W 2.53(6) 2_757 ?
Na9 O8 2.40(3) 2_747 ?
Na9 O260 2.54(3) 1_545 ?
Na9 Na12 3.07(4) 2_747 ?
Na9 O9W 2.85(6) . ?
Na9 O11W 2.36(6) . ?
Na9 O16W 2.60(4) . ?
Na10 O79 2.87(4) 2_757 ?
Na10 O29W 3.00(5) . ?
Na10 O30W 2.67(6) . ?
Na11 O328 2.91(5) 2_646 ?
Na11 O329 2.50(5) 2_646 ?
Na11 Na12 3.13(5) 2_747 ?
Na11 Na14 3.78(5) 2_747 ?
Na11 O25W 2.84(8) . ?
Na11 O32W 2.17(6) . ?
Na12 Na9 3.07(4) 2_757 ?
Na12 Na11 3.13(5) 2_757 ?
Na12 O16W 2.50(5) 2_757 ?
Na14 O328 2.29(4) 1_656 ?
Na14 Na11 3.78(5) 2_757 ?
Na14 O12W 2.44(5) . ?
Na14 O13W 2.30(5) . ?
Na14 O21W 2.33(6) . ?
Na14 O32W 2.60(6) 2_757 ?
O16W Na12 2.50(5) 2_747 ?
O27W Na8 2.53(6) 2_747 ?
O32W Na14 2.60(6) 2_747 ?
