#------------------------------------------------------------------------------
#$Date: 2020-08-18 04:14:49 +0300 (Tue, 18 Aug 2020) $
#$Revision: 255413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558866.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_1558866
loop_
_publ_author_name
'Somsri, Supattra'
'Kuwamura, Naoto'
'Kojima, Tatsuhiro'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 Self-assembly of Cyclic Hexamers of γ-Cyclodextrin in a
 Metallosupramolecular Framework with D-Penicillamine
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03925J
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C378 H613 Au9 Co6 N18 Na10 O301.5 S18'
_chemical_formula_weight         13167.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 97.93(4)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   48.570(8)
_cell_length_b                   28.050(8)
_cell_length_c                   52.051(10)
_cell_measurement_reflns_used    226850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.821
_cell_measurement_theta_min      1.338
_cell_volume                     70236(3)
_computing_cell_refinement       HKL3000
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.571
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_reflns_av_R_equivalents  0.1734
_diffrn_reflns_av_unetI/netI     0.3986
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.571
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            226850
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.509
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         29.821
_diffrn_reflns_theta_min         1.338
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       'hexagonal thin plate'
_exptl_crystal_F_000             26760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.670
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.571
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Flack x determined using 13381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.074(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6672
_refine_ls_number_reflns         134066
_refine_ls_number_restraints     44136
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.444
_reflns_number_gt                52614
_reflns_number_total             134066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03925j2.cif
_cod_data_source_block           3D
_cod_original_cell_volume        70236(28)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C378 H613 Au9 Co6 N18 Na10 O301.50 S18'
_cod_database_code               1558866
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.48977(2) 0.19551(4) 0.37154(2) 0.0256(2) Uani 1 1 d . . . . .
Au2 Au 0.48778(2) 0.24781(4) 0.42063(2) 0.0264(2) Uani 1 1 d . . . . .
Au3 Au 0.47061(2) 0.30056(4) 0.37183(2) 0.0256(2) Uani 1 1 d . . . . .
S1 S 0.53026(11) 0.2273(2) 0.36093(11) 0.0263(14) Uani 1 1 d . U . . .
S2 S 0.53464(10) 0.2547(2) 0.42185(10) 0.0222(13) Uani 1 1 d . U . . .
S3 S 0.51244(11) 0.3367(2) 0.37923(11) 0.0230(13) Uani 1 1 d . U . . .
Co1 Co 0.54886(6) 0.28689(11) 0.38588(6) 0.0205(7) Uani 1 1 d . . . . .
C1 C 0.5577(4) 0.1824(8) 0.3649(4) 0.022(3) Uani 1 1 d . U . . .
C2 C 0.5583(4) 0.1494(8) 0.3897(4) 0.027(5) Uani 1 1 d . U . . .
H1 H 0.560508 0.169194 0.405339 0.040 Uiso 1 1 calc R U . . .
H2 H 0.540891 0.131434 0.388583 0.040 Uiso 1 1 calc R U . . .
H3 H 0.573962 0.127105 0.390450 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5543(4) 0.1521(8) 0.3406(4) 0.029(5) Uani 1 1 d . U . . .
H4 H 0.537132 0.133510 0.339692 0.043 Uiso 1 1 calc R U . . .
H5 H 0.553498 0.172642 0.325312 0.043 Uiso 1 1 calc R U . . .
H6 H 0.570207 0.130330 0.341133 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5837(4) 0.2131(8) 0.3686(4) 0.025(3) Uani 1 1 d . U . . .
H7 H 0.583498 0.232126 0.352339 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6123(4) 0.1829(9) 0.3720(5) 0.028(3) Uani 1 1 d . U . . .
O1 O 0.6203(3) 0.1711(6) 0.3511(3) 0.035(4) Uani 1 1 d . U . . .
O2 O 0.6233(3) 0.1745(6) 0.3947(3) 0.031(4) Uani 1 1 d . U . . .
N1 N 0.5839(3) 0.2481(7) 0.3900(3) 0.025(3) Uani 1 1 d . U . . .
H8 H 0.598759 0.267791 0.390143 0.030 Uiso 1 1 calc R U . . .
H9 H 0.585615 0.232324 0.405401 0.030 Uiso 1 1 calc R U . . .
N2 N 0.5697(4) 0.3354(7) 0.4103(3) 0.031(4) Uani 1 1 d . U . . .
H11 H 0.586160 0.342919 0.404777 0.037 Uiso 1 1 calc R U . . .
H12 H 0.559494 0.362479 0.410550 0.037 Uiso 1 1 calc R U . . .
N3 N 0.5599(3) 0.3161(7) 0.3541(3) 0.027(4) Uani 1 1 d . U . . .
H13 H 0.578830 0.316977 0.355743 0.032 Uiso 1 1 calc R U . . .
H14 H 0.553937 0.296897 0.340332 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5481(4) 0.3003(9) 0.4467(4) 0.031(4) Uani 1 1 d . U . . .
C7 C 0.5528(4) 0.2700(8) 0.4714(4) 0.029(5) Uani 1 1 d . U . . .
H15 H 0.534790 0.261533 0.476663 0.043 Uiso 1 1 calc R U . . .
H16 H 0.562837 0.240858 0.468056 0.043 Uiso 1 1 calc R U . . .
H17 H 0.563714 0.288197 0.485310 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5282(4) 0.3402(9) 0.4486(4) 0.037(5) Uani 1 1 d . U . . .
H18 H 0.511000 0.327555 0.453939 0.055 Uiso 1 1 calc R U . . .
H19 H 0.536487 0.363353 0.461498 0.055 Uiso 1 1 calc R U . . .
H20 H 0.523908 0.355823 0.431706 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5754(4) 0.3131(9) 0.4388(4) 0.032(3) Uani 1 1 d . U . . .
H21 H 0.587307 0.283987 0.438770 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5916(5) 0.3542(10) 0.4575(5) 0.035(4) Uani 1 1 d . U . . .
O3 O 0.6018(3) 0.3353(6) 0.4775(3) 0.038(4) Uani 1 1 d . U . . .
O4 O 0.5919(3) 0.3947(6) 0.4494(3) 0.037(4) Uani 1 1 d . U . . .
C11 C 0.5163(4) 0.3663(9) 0.3465(4) 0.032(4) Uani 1 1 d . U . . .
C12 C 0.5079(4) 0.4154(9) 0.3472(4) 0.035(5) Uani 1 1 d . U . . .
H22 H 0.516472 0.430003 0.363466 0.053 Uiso 1 1 calc R U . . .
H23 H 0.514035 0.432487 0.332518 0.053 Uiso 1 1 calc R U . . .
H24 H 0.487663 0.417312 0.345988 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5060(4) 0.3380(9) 0.3242(4) 0.034(5) Uani 1 1 d . U . . .
H25 H 0.513415 0.305561 0.326469 0.051 Uiso 1 1 calc R U . . .
H26 H 0.485689 0.337054 0.322122 0.051 Uiso 1 1 calc R U . . .
H27 H 0.512061 0.352229 0.308652 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5493(4) 0.3642(9) 0.3483(4) 0.032(3) Uani 1 1 d . U . . .
H28 H 0.556883 0.384644 0.363368 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5600(5) 0.3862(11) 0.3237(5) 0.038(3) Uani 1 1 d . U . . .
O5 O 0.5615(3) 0.3569(6) 0.3060(3) 0.036(4) Uani 1 1 d . U . . .
O6 O 0.5634(3) 0.4292(7) 0.3237(3) 0.049(4) Uani 1 1 d . U . . .
S4 S 0.44990(11) 0.1584(2) 0.37871(11) 0.0254(14) Uani 1 1 d . U . . .
S5 S 0.44135(11) 0.2409(2) 0.42167(10) 0.0248(14) Uani 1 1 d . U . . .
S6 S 0.42755(10) 0.2685(2) 0.36121(11) 0.0266(14) Uani 1 1 d . U . . .
Co2 Co 0.41564(5) 0.20886(11) 0.38619(6) 0.0205(7) Uani 1 1 d . . . . .
C16 C 0.4358(5) 0.1296(9) 0.3466(4) 0.035(4) Uani 1 1 d . U . . .
C17 C 0.4426(5) 0.1588(9) 0.3247(4) 0.037(5) Uani 1 1 d . U . . .
H29 H 0.434962 0.190933 0.325901 0.056 Uiso 1 1 calc R U . . .
H30 H 0.462818 0.160727 0.325301 0.056 Uiso 1 1 calc R U . . .
H31 H 0.434469 0.144087 0.308295 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4457(4) 0.0781(8) 0.3487(4) 0.031(5) Uani 1 1 d . U . . .
H32 H 0.439659 0.063414 0.364124 0.046 Uiso 1 1 calc R U . . .
H33 H 0.437631 0.060487 0.333215 0.046 Uiso 1 1 calc R U . . .
H34 H 0.465980 0.077127 0.350221 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4038(4) 0.1323(9) 0.3498(5) 0.038(3) Uani 1 1 d . U . . .
H35 H 0.401414 0.111280 0.364824 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3851(5) 0.1090(11) 0.3251(5) 0.048(4) Uani 1 1 d . U . . .
O7 O 0.3827(4) 0.0663(8) 0.3229(4) 0.060(4) Uani 1 1 d . U . . .
O8 O 0.3760(3) 0.1421(7) 0.3064(3) 0.049(4) Uani 1 1 d . U . . .
N4 N 0.3943(4) 0.1800(7) 0.3566(3) 0.033(4) Uani 1 1 d . U . . .
H36 H 0.376352 0.177763 0.359564 0.040 Uiso 1 1 calc R U . . .
H37 H 0.394680 0.199593 0.342694 0.040 Uiso 1 1 calc R U . . .
N5 N 0.4023(3) 0.1612(7) 0.4107(3) 0.026(4) Uani 1 1 d . U . . .
H38 H 0.384305 0.153436 0.404972 0.031 Uiso 1 1 calc R U . . .
H39 H 0.412687 0.134231 0.410839 0.031 Uiso 1 1 calc R U . . .
N6 N 0.3814(3) 0.2497(7) 0.3905(3) 0.028(3) Uani 1 1 d . U . . .
H40 H 0.366602 0.230730 0.392133 0.033 Uiso 1 1 calc R U . . .
H41 H 0.384952 0.268279 0.404898 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4359(4) 0.1957(9) 0.4478(4) 0.031(4) Uani 1 1 d . U . . .
C22 C 0.4395(4) 0.2186(8) 0.4732(4) 0.031(5) Uani 1 1 d . U . . .
H42 H 0.427258 0.246500 0.472763 0.047 Uiso 1 1 calc R U . . .
H43 H 0.434674 0.195975 0.486245 0.047 Uiso 1 1 calc R U . . .
H44 H 0.458846 0.228679 0.477712 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4546(4) 0.1540(9) 0.4493(4) 0.032(5) Uani 1 1 d . U . . .
H45 H 0.452656 0.137856 0.432447 0.049 Uiso 1 1 calc R U . . .
H46 H 0.473885 0.164530 0.453987 0.049 Uiso 1 1 calc R U . . .
H47 H 0.449712 0.131826 0.462520 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4044(4) 0.1814(9) 0.4385(4) 0.029(3) Uani 1 1 d . U . . .
H48 H 0.392651 0.210720 0.438130 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3939(4) 0.1447(10) 0.4569(5) 0.032(4) Uani 1 1 d . U . . .
O9 O 0.3921(3) 0.1009(6) 0.4508(3) 0.033(3) Uani 1 1 d . U . . .
O10 O 0.3905(3) 0.1600(6) 0.4775(3) 0.033(4) Uani 1 1 d . U . . .
C26 C 0.4018(4) 0.3111(9) 0.3660(4) 0.027(4) Uani 1 1 d . U . . .
C27 C 0.4080(4) 0.3472(8) 0.3897(4) 0.019(4) Uani 1 1 d . U . . .
H49 H 0.411358 0.329167 0.406004 0.029 Uiso 1 1 calc R U . . .
H50 H 0.424511 0.366195 0.387713 0.029 Uiso 1 1 calc R U . . .
H51 H 0.392033 0.368354 0.390088 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3973(4) 0.3438(9) 0.3432(4) 0.032(5) Uani 1 1 d . U . . .
H52 H 0.413973 0.363220 0.342726 0.047 Uiso 1 1 calc R U . . .
H53 H 0.393520 0.325038 0.327264 0.047 Uiso 1 1 calc R U . . .
H54 H 0.381413 0.364653 0.344793 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3756(4) 0.2791(8) 0.3677(4) 0.029(3) Uani 1 1 d . U . . .
H55 H 0.370717 0.259530 0.351656 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3496(5) 0.3143(9) 0.3730(5) 0.034(4) Uani 1 1 d . U . . .
O11 O 0.3448(3) 0.3235(6) 0.3964(3) 0.043(4) Uani 1 1 d . U . . .
O12 O 0.3342(3) 0.3270(6) 0.3530(3) 0.033(4) Uani 1 1 d . U . . .
Au4 Au 0.19896(2) 0.01201(3) 0.37313(2) 0.0269(2) Uani 1 1 d . . . . .
Au5 Au 0.23801(2) -0.00100(3) 0.42147(2) 0.0265(2) Uani 1 1 d . . . . .
Au6 Au 0.26126(2) -0.01214(3) 0.37224(2) 0.0268(2) Uani 1 1 d . . . . .
S7 S 0.19218(11) -0.0654(2) 0.36118(11) 0.0275(14) Uani 1 1 d . U . . .
S8 S 0.21847(11) -0.0763(2) 0.42217(11) 0.0214(13) Uani 1 1 d . U . . .
S9 S 0.26033(11) -0.0923(2) 0.37849(11) 0.0237(14) Uani 1 1 d . U . . .
S10 S 0.20294(11) 0.0909(2) 0.38136(12) 0.0276(14) Uani 1 1 d . U . . .
S11 S 0.25791(11) 0.0733(2) 0.42332(11) 0.0292(15) Uani 1 1 d . U . . .
S12 S 0.26433(11) 0.0661(2) 0.36209(12) 0.0285(14) Uani 1 1 d . U . . .
Co3 Co 0.21834(5) -0.11937(11) 0.38545(6) 0.0219(7) Uani 1 1 d . . . . .
N7 N 0.1821(3) -0.1503(7) 0.3895(3) 0.026(4) Uani 1 1 d . U . . .
H56 H 0.184812 -0.182332 0.390823 0.031 Uiso 1 1 calc R U . . .
H57 H 0.176797 -0.140140 0.404719 0.031 Uiso 1 1 calc R U . . .
N8 N 0.2203(3) -0.1590(7) 0.3549(3) 0.034(4) Uani 1 1 d . U . . .
H58 H 0.212124 -0.187548 0.357352 0.041 Uiso 1 1 calc R U . . .
H59 H 0.210281 -0.144744 0.340990 0.041 Uiso 1 1 calc R U . . .
N9 N 0.2384(3) -0.1707(7) 0.4105(3) 0.030(4) Uani 1 1 d . U . . .
H60 H 0.232626 -0.200330 0.405017 0.036 Uiso 1 1 calc R U . . .
H61 H 0.257089 -0.168959 0.410326 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1553(4) -0.0827(9) 0.3674(4) 0.032(4) Uani 1 1 d . U . . .
C32 C 0.1371(4) -0.0689(9) 0.3435(4) 0.037(5) Uani 1 1 d . U . . .
H62 H 0.144324 -0.082613 0.328461 0.056 Uiso 1 1 calc R U . . .
H63 H 0.118268 -0.080926 0.344201 0.056 Uiso 1 1 calc R U . . .
H64 H 0.136634 -0.034110 0.342017 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1457(4) -0.0636(8) 0.3903(4) 0.021(4) Uani 1 1 d . U . . .
H65 H 0.158318 -0.073516 0.405732 0.031 Uiso 1 1 calc R U . . .
H66 H 0.145318 -0.028681 0.389324 0.031 Uiso 1 1 calc R U . . .
H67 H 0.126952 -0.075497 0.391507 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1589(4) -0.1409(9) 0.3683(4) 0.031(3) Uani 1 1 d . U . . .
C35 C 0.1326(5) -0.1669(10) 0.3719(5) 0.036(4) Uani 1 1 d . U . . .
O13 O 0.1164(3) -0.1749(6) 0.3527(3) 0.042(4) Uani 1 1 d . U . . .
O14 O 0.1266(3) -0.1721(6) 0.3948(3) 0.033(4) Uani 1 1 d . U . . .
C36 C 0.2394(4) -0.1141(9) 0.4467(4) 0.029(3) Uani 1 1 d . U . . .
C37 C 0.2306(4) -0.1043(9) 0.4717(4) 0.036(5) Uani 1 1 d . U . . .
H68 H 0.235926 -0.071742 0.477110 0.054 Uiso 1 1 calc R U . . .
H69 H 0.210362 -0.107670 0.470326 0.054 Uiso 1 1 calc R U . . .
H70 H 0.239533 -0.126942 0.484595 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2714(4) -0.1033(9) 0.4486(4) 0.036(5) Uani 1 1 d . U . . .
H71 H 0.277650 -0.109779 0.431808 0.054 Uiso 1 1 calc R U . . .
H72 H 0.274887 -0.069781 0.453227 0.054 Uiso 1 1 calc R U . . .
H73 H 0.281682 -0.123720 0.461907 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2323(4) -0.1631(9) 0.4367(4) 0.033(3) Uani 1 1 d . U . . .
C40 C 0.2461(5) -0.2016(9) 0.4564(5) 0.034(4) Uani 1 1 d . U . . .
O15 O 0.2368(3) -0.2049(6) 0.4763(3) 0.036(4) Uani 1 1 d . U . . .
O16 O 0.2660(3) -0.2263(6) 0.4479(3) 0.034(4) Uani 1 1 d . U . . .
C41 C 0.2639(4) -0.1203(9) 0.3468(4) 0.033(4) Uani 1 1 d . U . . .
C42 C 0.2534(4) -0.0880(8) 0.3245(4) 0.029(5) Uani 1 1 d . U . . .
H74 H 0.264885 -0.059175 0.325249 0.043 Uiso 1 1 calc R U . . .
H75 H 0.254261 -0.104632 0.308108 0.043 Uiso 1 1 calc R U . . .
H76 H 0.234065 -0.079042 0.325677 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2962(4) -0.1345(9) 0.3487(5) 0.041(5) Uani 1 1 d . U . . .
H77 H 0.301311 -0.155446 0.363649 0.061 Uiso 1 1 calc R U . . .
H78 H 0.299383 -0.151163 0.332794 0.061 Uiso 1 1 calc R U . . .
H79 H 0.307632 -0.105587 0.350706 0.061 Uiso 1 1 calc R U . . .
C44 C 0.2482(5) -0.1680(9) 0.3489(5) 0.035(3) Uani 1 1 d . U . . .
C45 C 0.2490(5) -0.1984(10) 0.3219(5) 0.042(4) Uani 1 1 d . U . . .
O19 O 0.1784(3) 0.2244(6) 0.3260(3) 0.038(4) Uani 1 1 d . U . . .
O20 O 0.2121(3) 0.1891(6) 0.3086(3) 0.034(3) Uani 1 1 d . U . . .
O17 O 0.2277(3) -0.1875(6) 0.3029(3) 0.043(4) Uani 1 1 d . U . . .
O18 O 0.2671(3) -0.2247(7) 0.3213(3) 0.055(4) Uani 1 1 d . U . . .
Co4 Co 0.24658(6) 0.11820(12) 0.38785(6) 0.0245(8) Uani 1 1 d . . . . .
N10 N 0.2343(3) 0.1577(7) 0.3569(3) 0.028(4) Uani 1 1 d . U . . .
H80 H 0.243648 0.185870 0.358501 0.033 Uiso 1 1 calc R U . . .
H81 H 0.238859 0.142548 0.342658 0.033 Uiso 1 1 calc R U . . .
N11 N 0.2358(3) 0.1663(7) 0.4141(3) 0.029(4) Uani 1 1 d . U . . .
H82 H 0.239578 0.196224 0.408832 0.035 Uiso 1 1 calc R U . . .
H83 H 0.217137 0.164355 0.414553 0.035 Uiso 1 1 calc R U . . .
N12 N 0.2847(3) 0.1490(7) 0.3918(3) 0.025(4) Uani 1 1 d . U . . .
H84 H 0.283013 0.180940 0.394195 0.031 Uiso 1 1 calc R U . . .
H85 H 0.295412 0.136865 0.406039 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1876(4) 0.1218(9) 0.3502(4) 0.032(4) Uani 1 1 d . U . . .
C47 C 0.1573(4) 0.1336(8) 0.3524(4) 0.030(5) Uani 1 1 d . U . . .
H86 H 0.146173 0.104325 0.350616 0.046 Uiso 1 1 calc R U . . .
H87 H 0.156071 0.148132 0.369334 0.046 Uiso 1 1 calc R U . . .
H88 H 0.150097 0.156011 0.338619 0.046 Uiso 1 1 calc R U . . .
C48 C 0.1928(4) 0.0909(9) 0.3268(4) 0.035(5) Uani 1 1 d . U . . .
H89 H 0.212760 0.085484 0.327251 0.052 Uiso 1 1 calc R U . . .
H90 H 0.183267 0.060184 0.327508 0.052 Uiso 1 1 calc R U . . .
H91 H 0.185505 0.107377 0.310644 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2054(4) 0.1674(9) 0.3530(4) 0.031(3) Uani 1 1 d . U . . .
C50 C 0.1988(5) 0.1987(9) 0.3265(4) 0.034(3) Uani 1 1 d . U . . .
C51 C 0.2449(4) 0.1072(9) 0.4480(4) 0.034(4) Uani 1 1 d . U . . .
C52 C 0.2136(4) 0.0995(9) 0.4511(5) 0.040(5) Uani 1 1 d . U . . .
H92 H 0.201961 0.106366 0.434657 0.061 Uiso 1 1 calc R U . . .
H93 H 0.210759 0.066370 0.456151 0.061 Uiso 1 1 calc R U . . .
H94 H 0.208557 0.120943 0.464599 0.061 Uiso 1 1 calc R U . . .
C53 C 0.2621(4) 0.0964(9) 0.4734(4) 0.035(5) Uani 1 1 d . U . . .
H95 H 0.258435 0.063699 0.478588 0.053 Uiso 1 1 calc R U . . .
H96 H 0.281834 0.099839 0.471684 0.053 Uiso 1 1 calc R U . . .
H97 H 0.257252 0.118677 0.486578 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2500(4) 0.1583(9) 0.4390(4) 0.034(3) Uani 1 1 d . U . . .
C55 C 0.2420(5) 0.1995(10) 0.4585(5) 0.039(4) Uani 1 1 d . U . . .
O21 O 0.2568(3) 0.2018(6) 0.4793(3) 0.036(4) Uani 1 1 d . U . . .
O22 O 0.2187(3) 0.2235(6) 0.4529(3) 0.047(4) Uani 1 1 d . U . . .
C56 C 0.3002(4) 0.0851(9) 0.3655(4) 0.033(4) Uani 1 1 d . U . . .
C59 C 0.2977(4) 0.1410(9) 0.3700(4) 0.031(3) Uani 1 1 d . U . . .
C57 C 0.3116(5) 0.0705(9) 0.3424(4) 0.040(5) Uani 1 1 d . U . . .
H98 H 0.312116 0.035635 0.341582 0.061 Uiso 1 1 calc R U . . .
H99 H 0.299866 0.082867 0.326996 0.061 Uiso 1 1 calc R U . . .
H100 H 0.330459 0.083200 0.343010 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3199(4) 0.0607(9) 0.3895(4) 0.036(5) Uani 1 1 d . U . . .
H101 H 0.313261 0.069246 0.405831 0.054 Uiso 1 1 calc R U . . .
H102 H 0.319430 0.025963 0.387423 0.054 Uiso 1 1 calc R U . . .
H103 H 0.339037 0.072052 0.389770 0.054 Uiso 1 1 calc R U . . .
C60 C 0.3283(5) 0.1648(9) 0.3729(5) 0.035(4) Uani 1 1 d . U . . .
O23 O 0.3406(3) 0.1697(6) 0.3961(3) 0.034(4) Uani 1 1 d . U . . .
O24 O 0.3379(3) 0.1778(6) 0.3523(3) 0.035(4) Uani 1 1 d . U . . .
Au7 Au 0.20923(2) 0.45899(4) 0.37167(2) 0.0260(2) Uani 1 1 d . . . . .
Au8 Au 0.23804(2) 0.49989(4) 0.42041(2) 0.0271(2) Uani 1 1 d . . . . .
Au9 Au 0.25209(2) 0.53990(4) 0.37138(2) 0.0264(2) Uani 1 1 d . . . . .
S13 S 0.17125(10) 0.5025(2) 0.37832(11) 0.0254(13) Uani 1 1 d . U . . .
S14 S 0.21045(10) 0.5659(2) 0.42092(11) 0.0252(14) Uani 1 1 d . U . . .
S15 S 0.21424(11) 0.5865(2) 0.35958(11) 0.0286(14) Uani 1 1 d . U . . .
S16 S 0.24408(11) 0.4111(2) 0.36135(11) 0.0264(14) Uani 1 1 d . U . . .
S17 S 0.26547(10) 0.4326(2) 0.42232(11) 0.0230(13) Uani 1 1 d . U . . .
S18 S 0.29206(11) 0.4963(2) 0.37894(11) 0.0270(14) Uani 1 1 d . U . . .
Co5 Co 0.18029(6) 0.58064(11) 0.38512(6) 0.0222(7) Uani 1 1 d . . . . .
N13 N 0.1521(3) 0.5894(7) 0.3536(3) 0.027(4) Uani 1 1 d . U . . .
H104 H 0.142551 0.616716 0.355518 0.033 Uiso 1 1 calc R U . . .
H105 H 0.161262 0.593130 0.339630 0.033 Uiso 1 1 calc R U . . .
N14 N 0.1520(3) 0.5818(7) 0.4096(3) 0.027(4) Uani 1 1 d . U . . .
H106 H 0.138920 0.604208 0.404119 0.032 Uiso 1 1 calc R U . . .
H107 H 0.143307 0.552987 0.409075 0.032 Uiso 1 1 calc R U . . .
N15 N 0.1848(3) 0.6502(7) 0.3892(3) 0.026(4) Uani 1 1 d . U . . .
H108 H 0.167971 0.663261 0.390855 0.031 Uiso 1 1 calc R U . . .
H109 H 0.196423 0.656221 0.404059 0.031 Uiso 1 1 calc R U . . .
C61 C 0.1471(4) 0.5048(10) 0.3461(4) 0.035(4) Uani 1 1 d . U . . .
C62 C 0.1645(4) 0.5014(9) 0.3233(4) 0.032(5) Uani 1 1 d . U . . .
H110 H 0.172940 0.469663 0.323179 0.048 Uiso 1 1 calc R U . . .
H111 H 0.152365 0.506638 0.306868 0.048 Uiso 1 1 calc R U . . .
H112 H 0.179143 0.525652 0.325408 0.048 Uiso 1 1 calc R U . . .
C63 C 0.1264(4) 0.4615(9) 0.3476(4) 0.038(5) Uani 1 1 d . U . . .
H113 H 0.136296 0.431435 0.345947 0.057 Uiso 1 1 calc R U . . .
H114 H 0.119166 0.462178 0.364241 0.057 Uiso 1 1 calc R U . . .
H115 H 0.110921 0.464075 0.333412 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1330(4) 0.5518(9) 0.3485(4) 0.032(3) Uani 1 1 d . U . . .
H116 H 0.121793 0.549645 0.363228 0.039 Uiso 1 1 calc R U . . .
C65 C 0.1127(5) 0.5623(10) 0.3230(5) 0.038(3) Uani 1 1 d . U . . .
O25 O 0.0888(3) 0.5457(7) 0.3230(3) 0.046(4) Uani 1 1 d . U . . .
O26 O 0.1217(3) 0.5821(6) 0.3045(3) 0.040(4) Uani 1 1 d . U . . .
C66 C 0.1882(4) 0.5572(9) 0.4464(4) 0.030(4) Uani 1 1 d . U . . .
C67 C 0.2040(4) 0.5752(8) 0.4714(4) 0.027(5) Uani 1 1 d . U . . .
H117 H 0.210511 0.607790 0.468877 0.041 Uiso 1 1 calc R U . . .
H118 H 0.191836 0.575176 0.484872 0.041 Uiso 1 1 calc R U . . .
H119 H 0.220057 0.554496 0.476635 0.041 Uiso 1 1 calc R U . . .
C68 C 0.1770(4) 0.5076(9) 0.4472(4) 0.037(5) Uani 1 1 d . U . . .
H120 H 0.167093 0.499212 0.430051 0.055 Uiso 1 1 calc R U . . .
H121 H 0.192347 0.485230 0.451842 0.055 Uiso 1 1 calc R U . . .
H122 H 0.164127 0.505909 0.460079 0.055 Uiso 1 1 calc R U . . .
C69 C 0.1642(4) 0.5925(9) 0.4370(4) 0.030(3) Uani 1 1 d . U . . .
H123 H 0.172874 0.624754 0.436695 0.036 Uiso 1 1 calc R U . . .
C70 C 0.1403(5) 0.5974(9) 0.4545(5) 0.036(4) Uani 1 1 d . U . . .
O27 O 0.1491(3) 0.6166(6) 0.4763(3) 0.034(4) Uani 1 1 d . U . . .
O28 O 0.1169(3) 0.5749(6) 0.4477(3) 0.036(4) Uani 1 1 d . U . . .
C71 C 0.2241(4) 0.6505(8) 0.3648(4) 0.025(3) Uani 1 1 d . U . . .
C72 C 0.2353(4) 0.6639(9) 0.3410(4) 0.030(5) Uani 1 1 d . U . . .
H124 H 0.221265 0.657937 0.325952 0.045 Uiso 1 1 calc R U . . .
H125 H 0.240125 0.697888 0.341718 0.045 Uiso 1 1 calc R U . . .
H126 H 0.251948 0.645007 0.339525 0.045 Uiso 1 1 calc R U . . .
C73 C 0.2445(4) 0.6587(8) 0.3891(4) 0.027(5) Uani 1 1 d . U . . .
H127 H 0.236047 0.649158 0.404335 0.040 Uiso 1 1 calc R U . . .
H128 H 0.261323 0.639675 0.388261 0.040 Uiso 1 1 calc R U . . .
H129 H 0.249500 0.692556 0.390455 0.040 Uiso 1 1 calc R U . . .
C74 C 0.1961(4) 0.6740(8) 0.3669(4) 0.025(3) Uani 1 1 d . U . . .
H130 H 0.183221 0.667112 0.350631 0.031 Uiso 1 1 calc R U . . .
C75 C 0.1977(4) 0.7271(9) 0.3706(4) 0.029(3) Uani 1 1 d . U . . .
O29 O 0.1963(3) 0.7533(7) 0.3502(3) 0.040(4) Uani 1 1 d . U . . .
O30 O 0.2016(3) 0.7447(6) 0.3944(3) 0.033(4) Uani 1 1 d . U . . .
Co6 Co 0.28535(6) 0.41819(11) 0.38656(6) 0.0219(7) Uani 1 1 d . . . . .
N16 N 0.2824(3) 0.3463(7) 0.3909(3) 0.029(4) Uani 1 1 d . U . . .
H131 H 0.299714 0.333355 0.392323 0.035 Uiso 1 1 calc R U . . .
H132 H 0.275290 0.340028 0.405788 0.035 Uiso 1 1 calc R U . . .
N17 N 0.3214(3) 0.4162(7) 0.4118(3) 0.026(4) Uani 1 1 d . U . . .
H133 H 0.332523 0.393004 0.406681 0.031 Uiso 1 1 calc R U . . .
H134 H 0.330339 0.444550 0.411105 0.031 Uiso 1 1 calc R U . . .
N18 N 0.3024(3) 0.4066(7) 0.3551(3) 0.026(4) Uani 1 1 d . U . . .
H135 H 0.311766 0.378353 0.356854 0.032 Uiso 1 1 calc R U . . .
H136 H 0.288786 0.403893 0.341358 0.032 Uiso 1 1 calc R U . . .
C76 C 0.2355(4) 0.3468(9) 0.3671(4) 0.028(4) Uani 1 1 d . U . . .
C77 C 0.2210(4) 0.3384(8) 0.3909(4) 0.028(5) Uani 1 1 d . U . . .
H137 H 0.233151 0.348623 0.406490 0.041 Uiso 1 1 calc R U . . .
H138 H 0.203665 0.356837 0.389165 0.041 Uiso 1 1 calc R U . . .
H139 H 0.216736 0.304434 0.392209 0.041 Uiso 1 1 calc R U . . .
C78 C 0.2162(4) 0.3306(9) 0.3425(4) 0.029(5) Uani 1 1 d . U . . .
H140 H 0.225487 0.335990 0.327199 0.044 Uiso 1 1 calc R U . . .
H141 H 0.211952 0.296653 0.343880 0.044 Uiso 1 1 calc R U . . .
H142 H 0.198881 0.349056 0.340836 0.044 Uiso 1 1 calc R U . . .
C79 C 0.2652(4) 0.3243(9) 0.3696(4) 0.030(3) Uani 1 1 d . U . . .
H143 H 0.273334 0.329936 0.353266 0.036 Uiso 1 1 calc R U . . .
C80 C 0.2621(4) 0.2682(10) 0.3739(5) 0.033(3) Uani 1 1 d . U . . .
O31 O 0.2600(3) 0.2442(6) 0.3535(3) 0.035(4) Uani 1 1 d . U . . .
O32 O 0.2660(3) 0.2537(6) 0.3963(3) 0.032(3) Uani 1 1 d . U . . .
C81 C 0.2960(4) 0.4385(9) 0.4462(4) 0.026(3) Uani 1 1 d . U . . .
C82 C 0.3091(4) 0.4935(9) 0.4481(4) 0.035(5) Uani 1 1 d . U . . .
H144 H 0.295332 0.515674 0.453332 0.053 Uiso 1 1 calc R U . . .
H145 H 0.325883 0.494181 0.460995 0.053 Uiso 1 1 calc R U . . .
H146 H 0.313916 0.502962 0.431161 0.053 Uiso 1 1 calc R U . . .
C83 C 0.2878(4) 0.4247(8) 0.4729(4) 0.022(4) Uani 1 1 d . U . . .
H147 H 0.273570 0.446831 0.477414 0.033 Uiso 1 1 calc R U . . .
H148 H 0.280307 0.392155 0.472090 0.033 Uiso 1 1 calc R U . . .
H149 H 0.304167 0.426282 0.486152 0.033 Uiso 1 1 calc R U . . .
C84 C 0.3169(4) 0.4071(9) 0.4385(4) 0.025(3) Uani 1 1 d . U . . .
H150 H 0.308464 0.374506 0.438247 0.030 Uiso 1 1 calc R U . . .
C85 C 0.3447(4) 0.4033(9) 0.4582(5) 0.032(4) Uani 1 1 d . U . . .
O33 O 0.3437(3) 0.3826(6) 0.4772(3) 0.037(4) Uani 1 1 d . U . . .
O34 O 0.3661(3) 0.4227(6) 0.4502(3) 0.035(4) Uani 1 1 d . U . . .
C86 C 0.3054(4) 0.4934(9) 0.3465(4) 0.029(3) Uani 1 1 d . U . . .
C87 C 0.3275(4) 0.5360(8) 0.3482(4) 0.029(5) Uani 1 1 d . U . . .
H151 H 0.341454 0.531556 0.363487 0.044 Uiso 1 1 calc R U . . .
H152 H 0.336627 0.536201 0.332549 0.044 Uiso 1 1 calc R U . . .
H153 H 0.317902 0.566477 0.349623 0.044 Uiso 1 1 calc R U . . .
C88 C 0.2831(4) 0.4936(8) 0.3252(4) 0.024(4) Uani 1 1 d . U . . .
H154 H 0.273649 0.524585 0.324438 0.036 Uiso 1 1 calc R U . . .
H155 H 0.290635 0.488166 0.308913 0.036 Uiso 1 1 calc R U . . .
H156 H 0.269803 0.468343 0.327691 0.036 Uiso 1 1 calc R U . . .
C89 C 0.3222(4) 0.4452(9) 0.3496(4) 0.033(3) Uani 1 1 d . U . . .
H157 H 0.337023 0.448198 0.364905 0.039 Uiso 1 1 calc R U . . .
C90 C 0.3359(5) 0.4356(10) 0.3256(5) 0.040(3) Uani 1 1 d . U . . .
O35 O 0.3587(3) 0.4525(7) 0.3238(3) 0.048(4) Uani 1 1 d . U . . .
O36 O 0.3208(3) 0.4168(7) 0.3065(3) 0.046(4) Uani 1 1 d . U . . .
Na1 Na 0.3002(2) 0.2448(5) 0.2806(2) 0.076(3) Uani 1 1 d . . . . .
O37 O 0.3339(4) 0.2887(8) 0.3024(4) 0.078(4) Uani 1 1 d . U . . .
O38 O 0.3090(4) 0.1761(8) 0.3032(4) 0.075(4) Uani 1 1 d . U . . .
O39 O 0.2672(3) 0.2734(7) 0.3038(3) 0.059(4) Uani 1 1 d . U . . .
O40 O 0.2968(4) 0.3087(9) 0.2554(4) 0.092(5) Uani 1 1 d . U . . .
O41 O 0.3261(4) 0.2094(8) 0.2524(4) 0.084(5) Uani 1 1 d . U . . .
O42 O 0.2634(4) 0.2112(9) 0.2559(4) 0.098(6) Uani 1 1 d . U . . .
Na2 Na 0.3797(3) 0.2361(5) 0.3012(3) 0.103(4) Uani 1 1 d . . . . .
O43 O 0.4092(4) 0.2066(9) 0.2587(4) 0.092(6) Uani 1 1 d . U . . .
Na3 Na 0.2570(3) 0.1354(6) 0.3023(4) 0.129(6) Uani 1 1 d . . . . .
O44 O 0.2177(4) 0.0985(9) 0.2561(4) 0.097(8) Uani 1 1 d . U . . .
Na4 Na 0.2701(3) 0.3674(5) 0.3026(3) 0.085(3) Uani 1 1 d . . . . .
O46 O 0.2640(4) 0.4363(8) 0.2608(4) 0.073(5) Uani 1 1 d . U . . .
Na5 Na 0.3900(4) 0.0096(7) 0.3644(3) 0.136(5) Uani 1 1 d . . . . .
O47 O 0.4263(6) -0.0520(13) 0.3643(6) 0.163(10) Uani 1 1 d . U . . .
O48 O 0.3449(7) -0.0501(14) 0.3692(7) 0.185(11) Uani 1 1 d . U . . .
O49 O 0.4116(4) 0.0556(8) 0.4085(4) 0.076(6) Uani 1 1 d . U . . .
Na6 Na 0.1770(3) 0.2093(6) 0.4126(3) 0.102(5) Uani 1 1 d . . . . .
O50 O 0.1391(5) 0.1458(9) 0.4270(5) 0.106(7) Uani 1 1 d . U . . .
O51 O 0.1559(3) 0.2520(8) 0.3678(3) 0.069(5) Uani 1 1 d . U . . .
O52 O 0.3686(4) 0.4842(8) 0.4083(4) 0.075(6) Uani 1 1 d . U . . .
Na7 Na 0.3932(3) 0.4849(7) 0.3656(3) 0.127(5) Uani 1 1 d . . . . .
O53 O 0.4054(6) 0.5657(13) 0.3624(6) 0.165(10) Uani 1 1 d . U . . .
O54 O 0.4462(5) 0.4477(11) 0.3697(5) 0.136(8) Uani 1 1 d . U . . .
Na8 Na 0.5685(4) 0.4847(7) 0.3670(3) 0.126(5) Uani 1 1 d . . . . .
O55 O 0.5582(4) 0.4401(8) 0.4099(4) 0.079(6) Uani 1 1 d . U . . .
O56 O 0.5296(5) 0.5471(11) 0.3649(6) 0.139(9) Uani 1 1 d . U . . .
O57 O 0.6112(7) 0.5559(14) 0.3720(7) 0.185(11) Uani 1 1 d . U . . .
Na9 Na 0.3016(3) -0.2531(6) 0.3639(2) 0.095(3) Uani 1 1 d . . . . .
O58 O 0.3557(4) -0.2238(8) 0.3627(4) 0.089(6) Uani 1 1 d . U . . .
O59 O 0.3144(5) -0.3511(9) 0.3661(5) 0.100(7) Uani 1 1 d . U . . .
O60 O 0.2962(3) -0.2054(7) 0.4093(4) 0.065(5) Uani 1 1 d . U . . .
Na10 Na 0.0661(3) 0.5159(6) 0.3633(3) 0.104(4) Uani 1 1 d . . . . .
O61 O 0.0558(5) 0.4234(10) 0.3632(5) 0.112(7) Uani 1 1 d . U . . .
O62 O 0.1022(4) 0.5156(8) 0.4080(4) 0.070(5) Uani 1 1 d . U . . .
O63 O 0.5143(5) 0.0467(11) 0.3691(6) 0.139(11) Uani 1 1 d . U . . .
O1A O 0.1116(3) 0.0443(5) 0.2686(3) 0.033(3) Uani 1 1 d D U . . .
C1A C 0.1231(3) 0.0798(6) 0.2875(4) 0.040(3) Uani 1 1 d D U . . .
H1A H 0.134467 0.063648 0.302522 0.048 Uiso 1 1 calc R U . . .
C2A C 0.0996(4) 0.1053(7) 0.2966(4) 0.044(4) Uani 1 1 d D U . . .
H2A H 0.107230 0.126475 0.311363 0.053 Uiso 1 1 calc R U . . .
O2A O 0.0798(3) 0.0725(6) 0.3058(3) 0.048(4) Uani 1 1 d D U . . .
H3A H 0.085374 0.044336 0.304721 0.073 Uiso 1 1 calc R U . . .
C3A C 0.0833(4) 0.1361(7) 0.2755(4) 0.040(4) Uani 1 1 d D U . . .
H4A H 0.074199 0.115931 0.260889 0.048 Uiso 1 1 calc R U . . .
O3A O 0.0632(3) 0.1634(6) 0.2867(3) 0.049(4) Uani 1 1 d D U . . .
H5A H 0.051787 0.144888 0.292335 0.074 Uiso 1 1 calc R U . . .
C4A C 0.1044(4) 0.1705(7) 0.2660(4) 0.043(3) Uani 1 1 d D U . . .
H6A H 0.112810 0.193000 0.279782 0.051 Uiso 1 1 calc R U . . .
C5A C 0.1264(4) 0.1401(8) 0.2545(4) 0.046(4) Uani 1 1 d D U . . .
H7A H 0.117212 0.119343 0.240205 0.055 Uiso 1 1 calc R U . . .
C6A C 0.1491(4) 0.1709(8) 0.2448(5) 0.059(5) Uani 1 1 d D U . . .
H8A H 0.140686 0.195641 0.232643 0.070 Uiso 1 1 calc R U . . .
H9A H 0.160507 0.186895 0.259616 0.070 Uiso 1 1 calc R U . . .
O5A O 0.1661(4) 0.1392(8) 0.2320(4) 0.080(6) Uani 1 1 d D U . . .
H10A H 0.178980 0.154762 0.226654 0.121 Uiso 1 1 calc R U . . .
O4A O 0.1395(3) 0.1113(5) 0.2760(3) 0.044(3) Uani 1 1 d D U . . .
O6A O 0.0891(3) 0.1947(6) 0.2436(3) 0.044(3) Uani 1 1 d D U . . .
C7A C 0.0847(3) 0.2438(7) 0.2494(3) 0.046(3) Uani 1 1 d D U . . .
H11A H 0.087403 0.249067 0.268579 0.055 Uiso 1 1 calc R U . . .
C8A C 0.0554(3) 0.2577(8) 0.2378(3) 0.050(4) Uani 1 1 d D U . . .
H12A H 0.051659 0.290796 0.243537 0.060 Uiso 1 1 calc R U . . .
O7A O 0.0359(3) 0.2254(6) 0.2475(3) 0.057(5) Uani 1 1 d D U . . .
H13A H 0.044703 0.205442 0.257523 0.086 Uiso 1 1 calc R U . . .
C9A C 0.0499(3) 0.2559(8) 0.2080(3) 0.053(4) Uani 1 1 d D U . . .
H14A H 0.051596 0.222750 0.201283 0.064 Uiso 1 1 calc R U . . .
O8A O 0.0231(3) 0.2766(7) 0.1988(3) 0.068(5) Uani 1 1 d D U . . .
H15A H 0.025241 0.301162 0.190068 0.102 Uiso 1 1 calc R U . . .
C10A C 0.0711(3) 0.2899(9) 0.1981(4) 0.054(3) Uani 1 1 d D U . . .
H16A H 0.068108 0.322937 0.204322 0.065 Uiso 1 1 calc R U . . .
C11A C 0.1006(3) 0.2729(8) 0.2092(3) 0.048(3) Uani 1 1 d D U . . .
H17A H 0.102380 0.239313 0.203246 0.058 Uiso 1 1 calc R U . . .
C12A C 0.1241(4) 0.3004(7) 0.2004(4) 0.044(4) Uani 1 1 d D U . . .
H18A H 0.141914 0.284140 0.206375 0.053 Uiso 1 1 calc R U . . .
H19A H 0.121644 0.301560 0.181197 0.053 Uiso 1 1 calc R U . . .
O10A O 0.1249(3) 0.3481(6) 0.2106(3) 0.042(4) Uani 1 1 d D U . . .
H20A H 0.127502 0.347050 0.226836 0.064 Uiso 1 1 calc R U . . .
O9A O 0.1040(3) 0.2717(6) 0.2374(3) 0.047(3) Uani 1 1 d D U . . .
O11A O 0.0654(3) 0.2889(7) 0.1705(3) 0.060(4) Uani 1 1 d D U . . .
C13A C 0.0648(4) 0.3345(8) 0.1566(4) 0.070(4) Uani 1 1 d D U . . .
H21A H 0.064057 0.361351 0.169154 0.084 Uiso 1 1 calc R U . . .
C14A C 0.0388(4) 0.3337(9) 0.1379(4) 0.076(4) Uani 1 1 d D U . . .
H22A H 0.036566 0.364508 0.128194 0.092 Uiso 1 1 calc R U . . .
O12A O 0.0140(4) 0.3240(8) 0.1501(4) 0.093(6) Uani 1 1 d D U . . .
H23A H 0.018607 0.320567 0.166147 0.140 Uiso 1 1 calc R U . . .
C15A C 0.0404(4) 0.2916(9) 0.1185(4) 0.075(4) Uani 1 1 d D U . . .
H24A H 0.040042 0.259321 0.126682 0.090 Uiso 1 1 calc R U . . .
O13A O 0.0168(4) 0.3009(9) 0.0985(4) 0.097(6) Uani 1 1 d D U . . .
H25A H 0.017490 0.282346 0.085886 0.146 Uiso 1 1 calc R U . . .
C16A C 0.0664(4) 0.3011(11) 0.1063(4) 0.071(4) Uani 1 1 d D U . . .
H26A H 0.064292 0.331317 0.096025 0.085 Uiso 1 1 calc R U . . .
C17A C 0.0927(4) 0.3027(10) 0.1256(4) 0.071(4) Uani 1 1 d D U . . .
H27A H 0.095600 0.270883 0.134232 0.086 Uiso 1 1 calc R U . . .
C18A C 0.1193(4) 0.3166(11) 0.1145(4) 0.076(5) Uani 1 1 d D U . . .
H28A H 0.120182 0.298243 0.098430 0.091 Uiso 1 1 calc R U . . .
H29A H 0.118323 0.350820 0.109949 0.091 Uiso 1 1 calc R U . . .
O15A O 0.1441(3) 0.3080(8) 0.1322(4) 0.078(6) Uani 1 1 d D U . . .
H30A H 0.143357 0.323100 0.146026 0.117 Uiso 1 1 calc R U . . .
O14A O 0.0888(3) 0.3383(7) 0.1450(3) 0.070(4) Uani 1 1 d D U . . .
O16A O 0.0677(3) 0.2602(8) 0.0890(3) 0.065(4) Uani 1 1 d D U . . .
C19A C 0.0727(4) 0.2741(8) 0.0631(4) 0.064(3) Uani 1 1 d D U . . .
H31A H 0.072124 0.309586 0.061200 0.077 Uiso 1 1 calc R U . . .
C20A C 0.0497(4) 0.2513(8) 0.0449(4) 0.062(4) Uani 1 1 d D U . . .
H32A H 0.052116 0.260632 0.026782 0.074 Uiso 1 1 calc R U . . .
O17A O 0.0223(3) 0.2671(7) 0.0496(3) 0.064(5) Uani 1 1 d D U . . .
H33A H 0.023987 0.286462 0.062000 0.097 Uiso 1 1 calc R U . . .
C21A C 0.0514(4) 0.1972(7) 0.0468(5) 0.058(4) Uani 1 1 d D U . . .
H34A H 0.047516 0.187368 0.064386 0.070 Uiso 1 1 calc R U . . .
O18A O 0.0307(3) 0.1757(6) 0.0276(3) 0.058(5) Uani 1 1 d D U . . .
H35A H 0.038542 0.157085 0.018213 0.087 Uiso 1 1 calc R U . . .
C22A C 0.0801(4) 0.1796(8) 0.0431(5) 0.056(4) Uani 1 1 d D U . . .
H36A H 0.083405 0.187528 0.025019 0.068 Uiso 1 1 calc R U . . .
C23A C 0.1023(4) 0.2046(8) 0.0620(5) 0.066(4) Uani 1 1 d D U . . .
H37A H 0.099556 0.196641 0.080208 0.079 Uiso 1 1 calc R U . . .
C24A C 0.1327(4) 0.1917(10) 0.0578(5) 0.075(5) Uani 1 1 d D U . . .
H38A H 0.146301 0.208034 0.070790 0.090 Uiso 1 1 calc R U . . .
H39A H 0.135792 0.156839 0.059511 0.090 Uiso 1 1 calc R U . . .
O20A O 0.1361(4) 0.2070(8) 0.0322(4) 0.076(5) Uani 1 1 d D U . . .
H40A H 0.133896 0.236673 0.031139 0.114 Uiso 1 1 calc R U . . .
O19A O 0.0985(3) 0.2559(7) 0.0577(3) 0.066(4) Uani 1 1 d D U . . .
O21A O 0.0817(3) 0.1305(6) 0.0461(3) 0.053(3) Uani 1 1 d D U . . .
C25A C 0.0850(3) 0.1017(7) 0.0238(4) 0.050(3) Uani 1 1 d D U . . .
H41A H 0.080691 0.120998 0.007641 0.060 Uiso 1 1 calc R U . . .
C26A C 0.0645(3) 0.0608(7) 0.0236(4) 0.048(4) Uani 1 1 d D U . . .
H42A H 0.065390 0.040320 0.007985 0.058 Uiso 1 1 calc R U . . .
O22A O 0.0365(3) 0.0807(7) 0.0227(3) 0.054(4) Uani 1 1 d D U . . .
H43A H 0.037388 0.110642 0.022402 0.081 Uiso 1 1 calc R U . . .
C27A C 0.0717(3) 0.0306(7) 0.0487(4) 0.049(4) Uani 1 1 d D U . . .
H44A H 0.069567 0.049354 0.064643 0.059 Uiso 1 1 calc R U . . .
O23A O 0.0538(3) -0.0094(7) 0.0459(3) 0.062(5) Uani 1 1 d D U . . .
H45A H 0.063200 -0.034185 0.044622 0.093 Uiso 1 1 calc R U . . .
C28A C 0.1015(3) 0.0138(8) 0.0486(5) 0.048(3) Uani 1 1 d D U . . .
H46A H 0.102566 -0.005964 0.032732 0.058 Uiso 1 1 calc R U . . .
C29A C 0.1209(3) 0.0553(7) 0.0488(4) 0.046(3) Uani 1 1 d D U . . .
H47A H 0.119668 0.075156 0.064555 0.056 Uiso 1 1 calc R U . . .
C30A C 0.1510(3) 0.0403(9) 0.0482(4) 0.048(4) Uani 1 1 d D U . . .
H48A H 0.163164 0.068745 0.048752 0.058 Uiso 1 1 calc R U . . .
H49A H 0.157595 0.019958 0.063381 0.058 Uiso 1 1 calc R U . . .
O25A O 0.1519(3) 0.0138(6) 0.0242(3) 0.043(4) Uani 1 1 d D U . . .
H50A H 0.139391 0.023816 0.012726 0.065 Uiso 1 1 calc R U . . .
O24A O 0.1120(3) 0.0834(6) 0.0256(3) 0.047(3) Uani 1 1 d D U . . .
O26A O 0.1080(3) -0.0143(6) 0.0706(3) 0.053(3) Uani 1 1 d D U . . .
C31A C 0.1236(4) -0.0581(7) 0.0691(4) 0.054(3) Uani 1 1 d D U . . .
H51A H 0.132116 -0.057191 0.052667 0.065 Uiso 1 1 calc R U . . .
C32A C 0.1051(4) -0.1009(8) 0.0680(3) 0.054(4) Uani 1 1 d D U . . .
H52A H 0.116184 -0.130103 0.065432 0.065 Uiso 1 1 calc R U . . .
O27A O 0.0825(3) -0.0967(7) 0.0466(3) 0.066(5) Uani 1 1 d D U . . .
H53A H 0.083842 -0.070723 0.038905 0.099 Uiso 1 1 calc R U . . .
C33A C 0.0919(4) -0.1060(8) 0.0939(3) 0.053(4) Uani 1 1 d D U . . .
H54A H 0.079505 -0.078787 0.097098 0.064 Uiso 1 1 calc R U . . .
O28A O 0.0783(3) -0.1515(7) 0.0932(3) 0.060(5) Uani 1 1 d D U . . .
H55A H 0.087008 -0.169473 0.104424 0.090 Uiso 1 1 calc R U . . .
C34A C 0.1179(4) -0.1106(9) 0.1146(4) 0.054(3) Uani 1 1 d D U . . .
H56A H 0.128656 -0.140635 0.113016 0.065 Uiso 1 1 calc R U . . .
C35A C 0.1359(4) -0.0654(9) 0.1149(3) 0.057(4) Uani 1 1 d D U . . .
H57A H 0.124221 -0.036948 0.117751 0.069 Uiso 1 1 calc R U . . .
C36A C 0.1624(4) -0.0644(9) 0.1348(4) 0.063(5) Uani 1 1 d D U . . .
H58A H 0.173345 -0.035503 0.132176 0.076 Uiso 1 1 calc R U . . .
H59A H 0.157386 -0.063553 0.152570 0.076 Uiso 1 1 calc R U . . .
O30A O 0.1786(4) -0.1060(8) 0.1316(4) 0.078(6) Uani 1 1 d D U . . .
H60A H 0.169262 -0.130496 0.133887 0.117 Uiso 1 1 calc R U . . .
O29A O 0.1449(3) -0.0619(6) 0.0896(3) 0.054(3) Uani 1 1 d D U . . .
O31A O 0.1042(3) -0.1083(6) 0.1396(3) 0.053(3) Uani 1 1 d D U . . .
C37A C 0.1104(3) -0.1507(8) 0.1552(4) 0.054(3) Uani 1 1 d D U . . .
H61A H 0.112254 -0.178207 0.143390 0.065 Uiso 1 1 calc R U . . .
C38A C 0.0859(3) -0.1595(8) 0.1693(3) 0.053(4) Uani 1 1 d D U . . .
H62A H 0.088418 -0.191667 0.177627 0.063 Uiso 1 1 calc R U . . .
O32A O 0.0596(3) -0.1600(7) 0.1526(3) 0.066(5) Uani 1 1 d D U . . .
H63A H 0.062292 -0.155356 0.137223 0.099 Uiso 1 1 calc R U . . .
C39A C 0.0843(3) -0.1224(8) 0.1913(4) 0.048(4) Uani 1 1 d D U . . .
H64A H 0.080522 -0.089575 0.184257 0.057 Uiso 1 1 calc R U . . .
O33A O 0.0627(3) -0.1385(6) 0.2062(3) 0.048(4) Uani 1 1 d D U . . .
H65A H 0.061522 -0.119391 0.218404 0.072 Uiso 1 1 calc R U . . .
C40A C 0.1134(3) -0.1260(9) 0.2082(4) 0.045(3) Uani 1 1 d D U . . .
H66A H 0.117886 -0.157749 0.216429 0.054 Uiso 1 1 calc R U . . .
C41A C 0.1342(3) -0.1082(8) 0.1908(4) 0.052(4) Uani 1 1 d D U . . .
H67A H 0.127030 -0.078259 0.181887 0.062 Uiso 1 1 calc R U . . .
C42A C 0.1634(4) -0.0994(8) 0.2049(5) 0.058(5) Uani 1 1 d D U . . .
H68A H 0.176538 -0.094769 0.192215 0.070 Uiso 1 1 calc R U . . .
H69A H 0.163568 -0.070347 0.215731 0.070 Uiso 1 1 calc R U . . .
O35A O 0.1717(3) -0.1400(7) 0.2210(3) 0.063(5) Uani 1 1 d D U . . .
H70A H 0.171522 -0.164483 0.211776 0.094 Uiso 1 1 calc R U . . .
O34A O 0.1353(3) -0.1455(6) 0.1718(3) 0.053(3) Uani 1 1 d D U . . .
O36A O 0.1113(3) -0.0848(6) 0.2272(3) 0.039(3) Uani 1 1 d D U . . .
C43A C 0.1220(3) -0.0973(7) 0.2534(3) 0.038(3) Uani 1 1 d D U . . .
H71A H 0.126326 -0.132152 0.254833 0.045 Uiso 1 1 calc R U . . .
C44A C 0.1002(3) -0.0840(6) 0.2704(4) 0.035(3) Uani 1 1 d D U . . .
H72A H 0.107031 -0.091283 0.289023 0.042 Uiso 1 1 calc R U . . .
O37A O 0.0759(3) -0.1138(5) 0.2611(3) 0.036(4) Uani 1 1 d D U . . .
H73A H 0.079574 -0.131170 0.248860 0.053 Uiso 1 1 calc R U . . .
C45A C 0.0922(3) -0.0315(6) 0.2672(4) 0.035(3) Uani 1 1 d D U . . .
H74A H 0.083872 -0.024815 0.248851 0.041 Uiso 1 1 calc R U . . .
O38A O 0.0731(3) -0.0162(6) 0.2854(3) 0.042(4) Uani 1 1 d D U . . .
H75A H 0.069461 -0.039539 0.294487 0.063 Uiso 1 1 calc R U . . .
C46A C 0.1193(3) -0.0034(7) 0.2742(4) 0.036(3) Uani 1 1 d D U . . .
H76A H 0.126428 -0.007227 0.293019 0.043 Uiso 1 1 calc R U . . .
C47A C 0.1412(3) -0.0189(7) 0.2576(4) 0.043(3) Uani 1 1 d D U . . .
H77A H 0.135239 -0.010966 0.238936 0.051 Uiso 1 1 calc R U . . .
C48A C 0.1698(4) 0.0022(9) 0.2671(4) 0.056(4) Uani 1 1 d D U . . .
H78A H 0.183542 -0.008176 0.255838 0.067 Uiso 1 1 calc R U . . .
H79A H 0.169020 0.037436 0.267056 0.067 Uiso 1 1 calc R U . . .
O40A O 0.1775(4) -0.0158(8) 0.2936(3) 0.077(5) Uani 1 1 d D U . . .
H80A H 0.193037 -0.004514 0.299807 0.116 Uiso 1 1 calc R U . . .
O39A O 0.1457(3) -0.0704(5) 0.2611(3) 0.040(3) Uani 1 1 d D U . . .
O1B O 0.2936(3) 0.1179(6) 0.1385(3) 0.043(3) Uani 1 1 d D U . . .
C1B C 0.2918(3) 0.1590(7) 0.1549(3) 0.040(3) Uani 1 1 d D U . . .
H1B H 0.287912 0.187746 0.143618 0.048 Uiso 1 1 calc R U . . .
C2B C 0.3198(3) 0.1649(8) 0.1710(3) 0.041(3) Uani 1 1 d D U . . .
H2B H 0.318979 0.195437 0.180815 0.050 Uiso 1 1 calc R U . . .
O2B O 0.3422(3) 0.1696(7) 0.1562(3) 0.055(5) Uani 1 1 d D U . . .
H3B H 0.335964 0.168822 0.140307 0.082 Uiso 1 1 calc R U . . .
C3B C 0.3259(3) 0.1257(8) 0.1913(3) 0.036(3) Uani 1 1 d D U . . .
H4B H 0.328312 0.094375 0.182677 0.043 Uiso 1 1 calc R U . . .
O3B O 0.3507(3) 0.1380(6) 0.2081(3) 0.038(4) Uani 1 1 d D U . . .
H5B H 0.347160 0.140736 0.223361 0.056 Uiso 1 1 calc R U . . .
C4B C 0.3013(3) 0.1237(9) 0.2064(3) 0.034(3) Uani 1 1 d D U . . .
H6B H 0.299358 0.154389 0.215725 0.040 Uiso 1 1 calc R U . . .
C5B C 0.2749(3) 0.1130(7) 0.1873(3) 0.038(3) Uani 1 1 d D U . . .
H7B H 0.278461 0.084337 0.176763 0.046 Uiso 1 1 calc R U . . .
C6B C 0.2483(4) 0.1043(8) 0.1993(4) 0.049(4) Uani 1 1 d D U . . .
H8B H 0.232105 0.102841 0.185500 0.059 Uiso 1 1 calc R U . . .
H9B H 0.249616 0.073544 0.208720 0.059 Uiso 1 1 calc R U . . .
O5B O 0.2448(3) 0.1420(7) 0.2166(3) 0.061(5) Uani 1 1 d D U . . .
H10B H 0.230540 0.137030 0.223691 0.091 Uiso 1 1 calc R U . . .
O4B O 0.2705(3) 0.1538(5) 0.1700(3) 0.036(3) Uani 1 1 d D U . . .
O6B O 0.3082(3) 0.0853(6) 0.2245(3) 0.035(3) Uani 1 1 d D U . . .
C7B C 0.3020(3) 0.0920(7) 0.2509(3) 0.044(3) Uani 1 1 d D U . . .
H11B H 0.296157 0.125677 0.253412 0.053 Uiso 1 1 calc R U . . .
C8B C 0.3272(3) 0.0805(6) 0.2694(4) 0.044(3) Uani 1 1 d D U . . .
H12B H 0.323519 0.085774 0.287594 0.053 Uiso 1 1 calc R U . . .
O7B O 0.3496(3) 0.1120(6) 0.2636(3) 0.043(4) Uani 1 1 d D U . . .
H13B H 0.343683 0.129766 0.251117 0.064 Uiso 1 1 calc R U . . .
C9B C 0.3354(3) 0.0285(7) 0.2657(4) 0.047(4) Uani 1 1 d D U . . .
H14B H 0.341010 0.023690 0.248140 0.056 Uiso 1 1 calc R U . . .
O8B O 0.3578(3) 0.0146(7) 0.2857(3) 0.064(5) Uani 1 1 d D U . . .
H15B H 0.352160 -0.006653 0.295094 0.096 Uiso 1 1 calc R U . . .
C10B C 0.3097(4) -0.0019(8) 0.2689(4) 0.052(3) Uani 1 1 d D U . . .
H16B H 0.304120 0.001508 0.286605 0.063 Uiso 1 1 calc R U . . .
C11B C 0.2865(4) 0.0128(7) 0.2479(5) 0.066(4) Uani 1 1 d D U . . .
H17B H 0.294339 0.014314 0.231086 0.079 Uiso 1 1 calc R U . . .
C12B C 0.2598(5) -0.0172(10) 0.2436(5) 0.084(5) Uani 1 1 d D U . . .
H18B H 0.244974 -0.000215 0.232127 0.101 Uiso 1 1 calc R U . . .
H19B H 0.263248 -0.048258 0.235572 0.101 Uiso 1 1 calc R U . . .
O10B O 0.2522(4) -0.0237(9) 0.2682(4) 0.115(7) Uani 1 1 d D U . . .
H20B H 0.247205 0.002541 0.273896 0.172 Uiso 1 1 calc R U . . .
O9B O 0.2807(3) 0.0605(6) 0.2553(3) 0.056(3) Uani 1 1 d D U . . .
O11B O 0.3187(3) -0.0499(6) 0.2642(3) 0.045(3) Uani 1 1 d D U . . .
C13B C 0.3123(3) -0.0861(7) 0.2825(4) 0.047(3) Uani 1 1 d D U . . .
H21B H 0.304844 -0.071232 0.297548 0.057 Uiso 1 1 calc R U . . .
C14B C 0.3382(4) -0.1138(7) 0.2915(4) 0.052(4) Uani 1 1 d D U . . .
H22B H 0.334374 -0.135207 0.305893 0.062 Uiso 1 1 calc R U . . .
O12B O 0.3605(3) -0.0794(6) 0.3021(3) 0.053(4) Uani 1 1 d D U . . .
H23B H 0.354075 -0.051536 0.301295 0.079 Uiso 1 1 calc R U . . .
C15B C 0.3485(4) -0.1445(7) 0.2706(4) 0.050(4) Uani 1 1 d D U . . .
H24B H 0.354153 -0.122963 0.256940 0.060 Uiso 1 1 calc R U . . .
O13B O 0.3723(3) -0.1724(6) 0.2811(3) 0.055(5) Uani 1 1 d D U . . .
H25B H 0.385018 -0.154286 0.287896 0.083 Uiso 1 1 calc R U . . .
C16B C 0.3253(4) -0.1758(8) 0.2585(5) 0.052(3) Uani 1 1 d D U . . .
H26B H 0.319815 -0.199802 0.270998 0.063 Uiso 1 1 calc R U . . .
C17B C 0.3012(4) -0.1447(8) 0.2477(4) 0.050(4) Uani 1 1 d D U . . .
H27B H 0.307071 -0.123015 0.234136 0.060 Uiso 1 1 calc R U . . .
C18B C 0.2753(4) -0.1735(8) 0.2359(5) 0.054(5) Uani 1 1 d D U . . .
H28B H 0.279833 -0.193800 0.221527 0.065 Uiso 1 1 calc R U . . .
H29B H 0.269037 -0.194436 0.249329 0.065 Uiso 1 1 calc R U . . .
O15B O 0.2536(3) -0.1403(7) 0.2265(3) 0.059(5) Uani 1 1 d D U . . .
H30B H 0.239416 -0.155394 0.219805 0.088 Uiso 1 1 calc R U . . .
O14B O 0.2924(3) -0.1162(6) 0.2686(3) 0.051(3) Uani 1 1 d D U . . .
O16B O 0.3363(3) -0.1990(7) 0.2360(3) 0.061(4) Uani 1 1 d D U . . .
C19B C 0.3407(4) -0.2495(8) 0.2393(4) 0.071(4) Uani 1 1 d D U . . .
H31B H 0.341374 -0.257451 0.258133 0.085 Uiso 1 1 calc R U . . .
C20B C 0.3678(4) -0.2635(9) 0.2308(4) 0.075(4) Uani 1 1 d D U . . .
H32B H 0.371207 -0.297850 0.235235 0.090 Uiso 1 1 calc R U . . .
O17B O 0.3918(4) -0.2363(8) 0.2425(4) 0.093(6) Uani 1 1 d D U . . .
H33B H 0.386815 -0.216239 0.252935 0.140 Uiso 1 1 calc R U . . .
C21B C 0.3662(4) -0.2581(11) 0.2008(4) 0.077(4) Uani 1 1 d D U . . .
H34B H 0.363660 -0.223913 0.195593 0.093 Uiso 1 1 calc R U . . .
O18B O 0.3925(3) -0.2763(7) 0.1943(4) 0.077(5) Uani 1 1 d D U . . .
H35B H 0.389451 -0.299934 0.184415 0.115 Uiso 1 1 calc R U . . .
C22B C 0.3422(4) -0.2880(11) 0.1879(5) 0.085(4) Uani 1 1 d D U . . .
H36B H 0.345135 -0.323133 0.189978 0.102 Uiso 1 1 calc R U . . .
C23B C 0.3156(4) -0.2700(9) 0.1971(4) 0.083(4) Uani 1 1 d D U . . .
H37B H 0.312095 -0.236016 0.191944 0.100 Uiso 1 1 calc R U . . .
C24B C 0.2893(5) -0.3012(10) 0.1877(6) 0.093(6) Uani 1 1 d D U . . .
H38B H 0.272997 -0.288304 0.194992 0.112 Uiso 1 1 calc R U . . .
H39B H 0.285159 -0.299801 0.168560 0.112 Uiso 1 1 calc R U . . .
O20B O 0.2939(4) -0.3498(9) 0.1959(5) 0.107(7) Uani 1 1 d D U . . .
H40B H 0.297347 -0.350906 0.212106 0.160 Uiso 1 1 calc R U . . .
O19B O 0.3193(3) -0.2745(7) 0.2254(3) 0.077(4) Uani 1 1 d D U . . .
O21B O 0.3371(4) -0.2712(8) 0.1595(4) 0.087(4) Uani 1 1 d D U . . .
C25B C 0.3370(4) -0.3139(9) 0.1435(4) 0.088(4) Uani 1 1 d D U . . .
H41B H 0.341514 -0.342667 0.154608 0.105 Uiso 1 1 calc R U . . .
C26B C 0.3581(4) -0.3075(10) 0.1254(4) 0.089(4) Uani 1 1 d D U . . .
H42B H 0.358597 -0.337530 0.115124 0.106 Uiso 1 1 calc R U . . .
O22B O 0.3857(4) -0.3002(8) 0.1394(4) 0.092(6) Uani 1 1 d D U . . .
H43B H 0.385009 -0.301608 0.155440 0.138 Uiso 1 1 calc R U . . .
C27B C 0.3506(4) -0.2661(10) 0.1059(4) 0.087(4) Uani 1 1 d D U . . .
H44B H 0.353005 -0.234392 0.114628 0.104 Uiso 1 1 calc R U . . .
O23B O 0.3691(4) -0.2716(8) 0.0865(4) 0.089(6) Uani 1 1 d D U . . .
H45B H 0.359715 -0.276975 0.072004 0.134 Uiso 1 1 calc R U . . .
C28B C 0.3209(4) -0.2735(12) 0.0933(5) 0.085(4) Uani 1 1 d D U . . .
H46B H 0.319668 -0.303641 0.083006 0.102 Uiso 1 1 calc R U . . .
C29B C 0.3018(4) -0.2766(10) 0.1137(5) 0.087(4) Uani 1 1 d D U . . .
H47B H 0.303064 -0.247476 0.124874 0.105 Uiso 1 1 calc R U . . .
C30B C 0.2716(4) -0.2882(12) 0.1028(5) 0.087(5) Uani 1 1 d D U . . .
H48B H 0.265328 -0.266982 0.087893 0.105 Uiso 1 1 calc R U . . .
H49B H 0.270264 -0.321561 0.096468 0.105 Uiso 1 1 calc R U . . .
O25B O 0.2538(4) -0.2819(9) 0.1226(4) 0.101(7) Uani 1 1 d D U . . .
H50B H 0.237283 -0.287907 0.116377 0.152 Uiso 1 1 calc R U . . .
O24B O 0.3110(4) -0.3191(7) 0.1287(4) 0.087(4) Uani 1 1 d D U . . .
O26B O 0.3158(4) -0.2324(8) 0.0756(3) 0.081(4) Uani 1 1 d D U . . .
C31B C 0.3025(4) -0.2424(8) 0.0493(4) 0.077(4) Uani 1 1 d D U . . .
H51B H 0.301876 -0.277521 0.045811 0.093 Uiso 1 1 calc R U . . .
C32B C 0.3195(4) -0.2176(8) 0.0316(5) 0.077(4) Uani 1 1 d D U . . .
H52B H 0.312287 -0.225381 0.013132 0.093 Uiso 1 1 calc R U . . .
O27B O 0.3485(4) -0.2339(8) 0.0379(4) 0.096(6) Uani 1 1 d D U . . .
H53B H 0.349614 -0.253623 0.050205 0.144 Uiso 1 1 calc R U . . .
C33B C 0.3206(4) -0.1637(8) 0.0354(5) 0.073(4) Uani 1 1 d D U . . .
H54B H 0.330034 -0.155102 0.053065 0.088 Uiso 1 1 calc R U . . .
O28B O 0.3345(4) -0.1426(7) 0.0155(4) 0.083(6) Uani 1 1 d D U . . .
H55B H 0.323418 -0.124730 0.006110 0.125 Uiso 1 1 calc R U . . .
C34B C 0.2906(4) -0.1475(9) 0.0314(5) 0.067(4) Uani 1 1 d D U . . .
H56B H 0.282180 -0.155218 0.013284 0.080 Uiso 1 1 calc R U . . .
C35B C 0.2737(4) -0.1714(8) 0.0500(5) 0.070(4) Uani 1 1 d D U . . .
H57B H 0.283161 -0.164614 0.067918 0.084 Uiso 1 1 calc R U . . .
C36B C 0.2427(4) -0.1590(11) 0.0494(5) 0.076(5) Uani 1 1 d D U . . .
O30B O 0.2295(4) -0.1679(8) 0.0238(4) 0.083(6) Uani 1 1 d D U . . .
H58B H 0.231358 -0.196747 0.020113 0.124 Uiso 1 1 calc R U . . .
O29B O 0.2756(3) -0.2227(7) 0.0459(4) 0.074(4) Uani 1 1 d D U . . .
O31B O 0.2908(3) -0.0967(7) 0.0347(3) 0.062(4) Uani 1 1 d D U . . .
C37B C 0.2756(4) -0.0690(7) 0.0136(4) 0.057(3) Uani 1 1 d D U . . .
H59B H 0.273396 -0.088972 -0.002420 0.069 Uiso 1 1 calc R U . . .
C38B C 0.2940(4) -0.0274(7) 0.0095(4) 0.061(4) Uani 1 1 d D U . . .
H60B H 0.285372 -0.009969 -0.006359 0.073 Uiso 1 1 calc R U . . .
O32B O 0.3216(3) -0.0434(7) 0.0052(3) 0.071(5) Uani 1 1 d D U . . .
H61B H 0.322153 -0.073367 0.005489 0.106 Uiso 1 1 calc R U . . .
C39B C 0.2970(4) 0.0073(8) 0.0322(5) 0.064(4) Uani 1 1 d D U . . .
H62B H 0.307467 -0.008004 0.047923 0.077 Uiso 1 1 calc R U . . .
O33B O 0.3111(4) 0.0495(7) 0.0256(4) 0.079(5) Uani 1 1 d D U . . .
H63B H 0.312195 0.068964 0.038009 0.118 Uiso 1 1 calc R U . . .
C40B C 0.2671(4) 0.0185(8) 0.0369(5) 0.058(4) Uani 1 1 d D U . . .
H64B H 0.257673 0.038800 0.022517 0.069 Uiso 1 1 calc R U . . .
C41B C 0.2495(4) -0.0245(7) 0.0408(4) 0.054(4) Uani 1 1 d D U . . .
H65B H 0.258079 -0.041494 0.056811 0.065 Uiso 1 1 calc R U . . .
C42B C 0.2196(4) -0.0129(9) 0.0437(4) 0.055(4) Uani 1 1 d D U . . .
O35B O 0.2071(3) 0.0114(6) 0.0203(3) 0.052(4) Uani 1 1 d D U . . .
H66B H 0.190407 0.017544 0.021442 0.078 Uiso 1 1 calc R U . . .
O34B O 0.2493(3) -0.0565(6) 0.0190(3) 0.053(4) Uani 1 1 d D U . . .
O36B O 0.2717(3) 0.0450(7) 0.0604(3) 0.059(4) Uani 1 1 d D U . . .
C43B C 0.2544(4) 0.0865(7) 0.0624(4) 0.058(3) Uani 1 1 d D U . . .
H67B H 0.240979 0.089741 0.046132 0.070 Uiso 1 1 calc R U . . .
C44B C 0.2725(4) 0.1301(8) 0.0659(3) 0.058(4) Uani 1 1 d D U . . .
H68B H 0.260182 0.158844 0.065107 0.069 Uiso 1 1 calc R U . . .
O37B O 0.2891(3) 0.1329(7) 0.0448(3) 0.060(5) Uani 1 1 d D U . . .
H69B H 0.285479 0.109361 0.034910 0.091 Uiso 1 1 calc R U . . .
C45B C 0.2921(4) 0.1308(8) 0.0923(3) 0.054(4) Uani 1 1 d D U . . .
H70B H 0.305819 0.104135 0.092868 0.065 Uiso 1 1 calc R U . . .
O38B O 0.3064(3) 0.1757(6) 0.0963(3) 0.054(4) Uani 1 1 d D U . . .
H71B H 0.316507 0.179756 0.084674 0.081 Uiso 1 1 calc R U . . .
C46B C 0.2731(4) 0.1235(8) 0.1134(4) 0.050(3) Uani 1 1 d D U . . .
H72B H 0.260354 0.151294 0.114369 0.060 Uiso 1 1 calc R U . . .
C47B C 0.2568(4) 0.0770(8) 0.1086(3) 0.054(4) Uani 1 1 d D U . . .
H73B H 0.270349 0.050320 0.107765 0.065 Uiso 1 1 calc R U . . .
C48B C 0.2377(5) 0.0643(9) 0.1287(5) 0.068(5) Uani 1 1 d D U . . .
O40B O 0.2202(4) 0.1057(8) 0.1303(4) 0.090(6) Uani 1 1 d D U . . .
H74B H 0.230139 0.129235 0.135507 0.135 Uiso 1 1 calc R U . . .
O39B O 0.2396(3) 0.0810(6) 0.0836(3) 0.054(3) Uani 1 1 d D U . . .
O1C O 0.4963(3) 0.0737(6) 0.2678(3) 0.033(3) Uani 1 1 d D U . . .
C1C C 0.4794(3) 0.0664(7) 0.2877(4) 0.038(3) Uani 1 1 d D U . . .
H1C H 0.486234 0.087323 0.302772 0.046 Uiso 1 1 calc R U . . .
C2C C 0.4816(3) 0.0157(6) 0.2963(4) 0.042(3) Uani 1 1 d D U . . .
H2C H 0.471909 0.012743 0.311958 0.050 Uiso 1 1 calc R U . . .
O2C O 0.5107(3) 0.0030(6) 0.3040(3) 0.047(4) Uani 1 1 d D U . . .
H3C H 0.520813 0.026914 0.302543 0.070 Uiso 1 1 calc R U . . .
C3C C 0.4679(4) -0.0194(6) 0.2759(4) 0.041(3) Uani 1 1 d D U . . .
H4C H 0.478000 -0.017871 0.260422 0.049 Uiso 1 1 calc R U . . .
O3C O 0.4695(3) -0.0674(6) 0.2857(3) 0.049(4) Uani 1 1 d D U . . .
H5C H 0.453373 -0.078635 0.285084 0.074 Uiso 1 1 calc R U . . .
C4C C 0.4385(3) -0.0024(7) 0.2679(4) 0.040(3) Uani 1 1 d D U . . .
H6C H 0.426908 -0.005522 0.282288 0.048 Uiso 1 1 calc R U . . .
C5C C 0.4391(4) 0.0481(6) 0.2581(4) 0.045(3) Uani 1 1 d D U . . .
H7C H 0.449546 0.049834 0.242827 0.054 Uiso 1 1 calc R U . . .
C6C C 0.4096(4) 0.0676(8) 0.2508(5) 0.056(4) Uani 1 1 d D U . . .
H8C H 0.398454 0.046042 0.238350 0.067 Uiso 1 1 calc R U . . .
H9C H 0.400164 0.070675 0.266443 0.067 Uiso 1 1 calc R U . . .
O5C O 0.4127(4) 0.1137(7) 0.2392(4) 0.077(5) Uani 1 1 d D U . . .
H10C H 0.396900 0.125679 0.234665 0.115 Uiso 1 1 calc R U . . .
O4C O 0.4523(3) 0.0776(6) 0.2790(3) 0.044(3) Uani 1 1 d D U . . .
O6C O 0.4279(3) -0.0317(6) 0.2456(3) 0.039(3) Uani 1 1 d D U . . .
C7C C 0.4063(3) -0.0642(7) 0.2498(4) 0.044(3) Uani 1 1 d D U . . .
H11C H 0.405862 -0.066417 0.268949 0.053 Uiso 1 1 calc R U . . .
C8C C 0.4123(4) -0.1126(7) 0.2402(4) 0.050(4) Uani 1 1 d D U . . .
H12C H 0.397998 -0.135277 0.245072 0.060 Uiso 1 1 calc R U . . .
O7C O 0.4397(3) -0.1288(6) 0.2520(3) 0.052(4) Uani 1 1 d D U . . .
H13C H 0.447191 -0.107613 0.261969 0.079 Uiso 1 1 calc R U . . .
C9C C 0.4105(4) -0.1120(8) 0.2105(4) 0.056(4) Uani 1 1 d D U . . .
H14C H 0.424467 -0.089816 0.204555 0.067 Uiso 1 1 calc R U . . .
O8C O 0.4137(4) -0.1599(7) 0.2012(4) 0.078(5) Uani 1 1 d D U . . .
H15C H 0.398705 -0.168821 0.192543 0.116 Uiso 1 1 calc R U . . .
C10C C 0.3807(4) -0.0963(8) 0.2008(4) 0.055(3) Uani 1 1 d D U . . .
H16C H 0.366521 -0.118463 0.206285 0.066 Uiso 1 1 calc R U . . .
C11C C 0.3776(4) -0.0454(8) 0.2104(3) 0.046(3) Uani 1 1 d D U . . .
H17C H 0.392966 -0.025051 0.205442 0.055 Uiso 1 1 calc R U . . .
C12C C 0.3493(3) -0.0211(7) 0.2015(4) 0.040(4) Uani 1 1 d D U . . .
H18C H 0.348699 0.010115 0.210286 0.048 Uiso 1 1 calc R U . . .
H19C H 0.347225 -0.015299 0.182571 0.048 Uiso 1 1 calc R U . . .
O10C O 0.3270(3) -0.0496(6) 0.2073(3) 0.040(4) Uani 1 1 d D U . . .
H20C H 0.328443 -0.053747 0.223408 0.060 Uiso 1 1 calc R U . . .
O9C O 0.3798(3) -0.0487(6) 0.2381(3) 0.042(3) Uani 1 1 d D U . . .
O11C O 0.3793(3) -0.0932(7) 0.1711(3) 0.061(4) Uani 1 1 d D U . . .
C13C C 0.3554(4) -0.1191(7) 0.1576(4) 0.063(4) Uani 1 1 d D U . . .
H21C H 0.345558 -0.136890 0.170320 0.075 Uiso 1 1 calc R U . . .
C14C C 0.3667(4) -0.1534(7) 0.1392(4) 0.066(4) Uani 1 1 d D U . . .
H22C H 0.351538 -0.172905 0.129436 0.079 Uiso 1 1 calc R U . . .
O12C O 0.3883(4) -0.1836(7) 0.1533(3) 0.068(5) Uani 1 1 d D U . . .
H23C H 0.389939 -0.177189 0.169166 0.102 Uiso 1 1 calc R U . . .
C15C C 0.3825(5) -0.1244(7) 0.1206(4) 0.067(4) Uani 1 1 d D U . . .
H24C H 0.399193 -0.108794 0.130468 0.080 Uiso 1 1 calc R U . . .
O13C O 0.3910(4) -0.1573(7) 0.1015(4) 0.081(6) Uani 1 1 d D U . . .
H25C H 0.383336 -0.149458 0.086594 0.121 Uiso 1 1 calc R U . . .
C16C C 0.3626(5) -0.0868(8) 0.1074(4) 0.062(4) Uani 1 1 d D U . . .
H26C H 0.346892 -0.103485 0.096689 0.075 Uiso 1 1 calc R U . . .
C17C C 0.3505(5) -0.0549(7) 0.1272(4) 0.066(4) Uani 1 1 d D U . . .
H27C H 0.365331 -0.034329 0.136765 0.079 Uiso 1 1 calc R U . . .
C18C C 0.3260(5) -0.0240(8) 0.1138(4) 0.071(5) Uani 1 1 d D U . . .
H28C H 0.331581 -0.008573 0.098231 0.085 Uiso 1 1 calc R U . . .
H29C H 0.309854 -0.044813 0.108163 0.085 Uiso 1 1 calc R U . . .
O15C O 0.3180(3) 0.0122(7) 0.1311(3) 0.067(5) Uani 1 1 d D U . . .
H30C H 0.312684 -0.000839 0.144090 0.101 Uiso 1 1 calc R U . . .
O14C O 0.3381(3) -0.0849(6) 0.1449(3) 0.063(4) Uani 1 1 d D U . . .
O16C O 0.3772(3) -0.0586(7) 0.0903(3) 0.057(4) Uani 1 1 d D U . . .
C19C C 0.3656(4) -0.0472(8) 0.0640(4) 0.058(4) Uani 1 1 d D U . . .
H31C H 0.347559 -0.064749 0.059955 0.070 Uiso 1 1 calc R U . . .
C20C C 0.3857(4) -0.0681(7) 0.0474(4) 0.061(4) Uani 1 1 d D U . . .
H32C H 0.376956 -0.065039 0.028892 0.074 Uiso 1 1 calc R U . . .
O17C O 0.3926(3) -0.1181(6) 0.0520(4) 0.061(5) Uani 1 1 d D U . . .
H33C H 0.383795 -0.128817 0.063570 0.092 Uiso 1 1 calc R U . . .
C21C C 0.4129(4) -0.0397(7) 0.0504(5) 0.062(4) Uani 1 1 d D U . . .
H34C H 0.423088 -0.042872 0.068326 0.075 Uiso 1 1 calc R U . . .
O18C O 0.4299(3) -0.0567(7) 0.0311(3) 0.067(5) Uani 1 1 d D U . . .
H35C H 0.444773 -0.041129 0.032481 0.101 Uiso 1 1 calc R U . . .
C22C C 0.4042(5) 0.0120(7) 0.0445(5) 0.065(4) Uani 1 1 d D U . . .
H36C H 0.394286 0.014365 0.026394 0.077 Uiso 1 1 calc R U . . .
C23C C 0.3851(4) 0.0293(7) 0.0636(5) 0.068(4) Uani 1 1 d D U . . .
H37C H 0.395066 0.024348 0.081546 0.081 Uiso 1 1 calc R U . . .
C24C C 0.3749(6) 0.0816(8) 0.0615(5) 0.083(5) Uani 1 1 d D U . . .
H38C H 0.360659 0.087377 0.072990 0.099 Uiso 1 1 calc R U . . .
H39C H 0.390603 0.103949 0.066271 0.099 Uiso 1 1 calc R U . . .
O20C O 0.3634(5) 0.0875(9) 0.0346(4) 0.113(7) Uani 1 1 d D U . . .
H40C H 0.349689 0.069171 0.031096 0.170 Uiso 1 1 calc R U . . .
O19C O 0.3601(5) 0.0010(8) 0.0609(5) 0.055(4) Uani 0.5 1 d D U P . .
O21C O 0.4307(4) 0.0411(7) 0.0468(4) 0.067(4) Uani 1 1 d D U . . .
C25C C 0.4336(4) 0.0732(7) 0.0260(4) 0.071(4) Uani 1 1 d D U . . .
H41C H 0.419620 0.063919 0.010923 0.086 Uiso 1 1 calc R U . . .
C26C C 0.4615(4) 0.0673(8) 0.0181(5) 0.073(4) Uani 1 1 d D U . . .
H42C H 0.462287 0.087009 0.002146 0.087 Uiso 1 1 calc R U . . .
O22C O 0.4685(4) 0.0182(7) 0.0122(4) 0.078(5) Uani 1 1 d D U . . .
H43C H 0.455046 0.000324 0.014011 0.117 Uiso 1 1 calc R U . . .
C27C C 0.4833(4) 0.0876(9) 0.0400(5) 0.074(4) Uani 1 1 d D U . . .
H44C H 0.482083 0.068340 0.056022 0.089 Uiso 1 1 calc R U . . .
O23C O 0.5108(3) 0.0837(8) 0.0341(4) 0.089(6) Uani 1 1 d D U . . .
H45C H 0.518177 0.110909 0.034562 0.133 Uiso 1 1 calc R U . . .
C28C C 0.4748(4) 0.1387(9) 0.0454(6) 0.073(4) Uani 1 1 d D U . . .
H46C H 0.475635 0.160430 0.030318 0.087 Uiso 1 1 calc DR U . . .
C29C C 0.4465(4) 0.1388(8) 0.0548(4) 0.075(4) Uani 1 1 d D U . . .
H47C H 0.446474 0.119991 0.071114 0.090 Uiso 1 1 calc R U . . .
C30C C 0.4361(6) 0.1907(8) 0.0575(5) 0.086(5) Uani 1 1 d D U . . .
H48C H 0.416328 0.191358 0.060189 0.104 Uiso 1 1 calc R U . . .
H49C H 0.447392 0.207569 0.071983 0.104 Uiso 1 1 calc R U . . .
O25C O 0.4398(5) 0.2113(9) 0.0329(5) 0.109(7) Uani 1 1 d D U . . .
H50C H 0.428206 0.199459 0.021168 0.164 Uiso 1 1 calc DR U . . .
O24C O 0.4271(3) 0.1195(6) 0.0333(4) 0.072(4) Uani 1 1 d D U . . .
O26C O 0.4954(4) 0.1517(7) 0.0684(4) 0.071(4) Uani 1 1 d D U . . .
C31C C 0.5072(4) 0.1984(8) 0.0661(4) 0.077(4) Uani 1 1 d D U . . .
H51C H 0.499491 0.213221 0.049132 0.092 Uiso 1 1 calc R U . . .
C32C C 0.5376(4) 0.1919(10) 0.0677(4) 0.079(4) Uani 1 1 d D U . . .
H52C H 0.545531 0.224197 0.065027 0.094 Uiso 1 1 calc R U . . .
O27C O 0.5458(4) 0.1615(8) 0.0473(4) 0.086(6) Uani 1 1 d D U . . .
H53C H 0.531503 0.151992 0.037728 0.128 Uiso 1 1 calc R U . . .
C33C C 0.5523(4) 0.1737(10) 0.0939(4) 0.077(4) Uani 1 1 d D U . . .
H54C H 0.547559 0.139594 0.096541 0.093 Uiso 1 1 calc R U . . .
O28C O 0.5816(3) 0.1794(8) 0.0942(4) 0.081(6) Uani 1 1 d D U . . .
H55C H 0.589883 0.170499 0.108634 0.122 Uiso 1 1 calc R U . . .
C34C C 0.5419(4) 0.2058(11) 0.1147(4) 0.074(4) Uani 1 1 d D U . . .
H56C H 0.549998 0.238585 0.115183 0.089 Uiso 1 1 calc R U . . .
C35C C 0.5103(4) 0.2063(9) 0.1125(4) 0.083(4) Uani 1 1 d D U . . .
H57C H 0.502568 0.173775 0.114798 0.099 Uiso 1 1 calc R U . . .
C36C C 0.5001(6) 0.2431(10) 0.1310(5) 0.098(6) Uani 1 1 d D U . . .
H58C H 0.479724 0.246906 0.127061 0.117 Uiso 1 1 calc R U . . .
H59C H 0.504675 0.232157 0.149167 0.117 Uiso 1 1 calc R U . . .
O30C O 0.5139(5) 0.2884(9) 0.1275(5) 0.120(7) Uani 1 1 d D U . . .
H60C H 0.531232 0.284841 0.130839 0.180 Uiso 1 1 calc R U . . .
O29C O 0.5006(4) 0.2261(7) 0.0866(3) 0.082(4) Uani 1 1 d D U . . .
O31C O 0.5521(3) 0.1766(7) 0.1394(3) 0.063(4) Uani 1 1 d D U . . .
C37C C 0.5738(4) 0.2041(7) 0.1553(4) 0.057(4) Uani 1 1 d D U . . .
H61C H 0.584375 0.223672 0.143892 0.068 Uiso 1 1 calc R U . . .
C38C C 0.5926(4) 0.1691(7) 0.1703(4) 0.055(4) Uani 1 1 d D U . . .
H62C H 0.608993 0.186054 0.179893 0.065 Uiso 1 1 calc R U . . .
O32C O 0.6018(4) 0.1331(7) 0.1535(4) 0.074(5) Uani 1 1 d D U . . .
H63C H 0.595004 0.138681 0.138116 0.111 Uiso 1 1 calc R U . . .
C39C C 0.5777(4) 0.1400(7) 0.1896(4) 0.046(4) Uani 1 1 d D U . . .
H64C H 0.562496 0.119962 0.180218 0.056 Uiso 1 1 calc R U . . .
O33C O 0.5981(3) 0.1106(6) 0.2052(3) 0.049(4) Uani 1 1 d D U . . .
H65C H 0.599308 0.118963 0.220842 0.074 Uiso 1 1 calc R U . . .
C40C C 0.5659(5) 0.1771(7) 0.2067(4) 0.046(3) Uani 1 1 d D U . . .
H66C H 0.581340 0.196580 0.216163 0.055 Uiso 1 1 calc R U . . .
C41C C 0.5459(4) 0.2089(7) 0.1896(4) 0.053(4) Uani 1 1 d D U . . .
H67C H 0.531406 0.188639 0.179432 0.063 Uiso 1 1 calc R U . . .
C42C C 0.5316(4) 0.2476(9) 0.2039(4) 0.062(5) Uani 1 1 d D U . . .
H68C H 0.521280 0.269534 0.191106 0.074 Uiso 1 1 calc R U . . .
H69C H 0.518203 0.232737 0.214117 0.074 Uiso 1 1 calc R U . . .
O35C O 0.5518(4) 0.2736(7) 0.2206(4) 0.076(6) Uani 1 1 d D U . . .
H70C H 0.543797 0.294467 0.228496 0.114 Uiso 1 1 calc R U . . .
O34C O 0.5616(3) 0.2335(6) 0.1719(3) 0.053(4) Uani 1 1 d D U . . .
O36C O 0.5526(3) 0.1489(6) 0.2253(3) 0.042(3) Uani 1 1 d D U . . .
C43C C 0.5584(4) 0.1638(7) 0.2519(3) 0.040(3) Uani 1 1 d D U . . .
H71C H 0.573654 0.188052 0.253775 0.048 Uiso 1 1 calc R U . . .
C44C C 0.5673(3) 0.1208(6) 0.2684(4) 0.036(3) Uani 1 1 d D U . . .
H72C H 0.571308 0.130079 0.287131 0.043 Uiso 1 1 calc R U . . .
O37C O 0.5922(3) 0.1014(6) 0.2594(3) 0.035(4) Uani 1 1 d D U . . .
H73C H 0.596523 0.118458 0.247311 0.053 Uiso 1 1 calc R U . . .
C45C C 0.5444(3) 0.0835(6) 0.2645(4) 0.037(3) Uani 1 1 d D U . . .
H74C H 0.540128 0.074262 0.245849 0.045 Uiso 1 1 calc R U . . .
O38C O 0.5504(3) 0.0424(6) 0.2806(3) 0.048(4) Uani 1 1 d D U . . .
H75C H 0.565936 0.045838 0.289711 0.072 Uiso 1 1 calc R U . . .
C46C C 0.5193(4) 0.1081(7) 0.2740(4) 0.040(3) Uani 1 1 d D U . . .
H76C H 0.522627 0.116851 0.292805 0.048 Uiso 1 1 calc R U . . .
C47C C 0.5107(4) 0.1509(7) 0.2563(4) 0.050(4) Uani 1 1 d D U . . .
H77C H 0.505215 0.141740 0.237697 0.060 Uiso 1 1 calc R U . . .
C48C C 0.4882(5) 0.1809(9) 0.2675(5) 0.071(5) Uani 1 1 d D U . . .
H78C H 0.471767 0.161333 0.269755 0.086 Uiso 1 1 calc R U . . .
H79C H 0.495744 0.195424 0.284391 0.086 Uiso 1 1 calc R U . . .
O40C O 0.4815(4) 0.2174(8) 0.2474(4) 0.107(7) Uani 1 1 d D U . . .
H80C H 0.469419 0.236018 0.251817 0.160 Uiso 1 1 calc R U . . .
O39C O 0.5348(3) 0.1828(5) 0.2602(3) 0.045(3) Uani 1 1 d D U . . .
O1D O 0.3388(3) 0.3311(6) 0.1380(3) 0.041(3) Uani 1 1 d D U . . .
C1D C 0.3236(4) 0.3027(6) 0.1543(3) 0.037(3) Uani 1 1 d D U . . .
H1D H 0.308981 0.283793 0.143260 0.045 Uiso 1 1 calc R U . . .
C2D C 0.3099(4) 0.3371(7) 0.1706(3) 0.035(3) Uani 1 1 d D U . . .
H2D H 0.297626 0.317868 0.180608 0.042 Uiso 1 1 calc R U . . .
O2D O 0.2920(3) 0.3711(6) 0.1553(3) 0.047(4) Uani 1 1 d D U . . .
H3D H 0.291855 0.365172 0.139430 0.070 Uiso 1 1 calc R U . . .
C3D C 0.3300(4) 0.3647(6) 0.1906(3) 0.032(3) Uani 1 1 d D U . . .
H4D H 0.342418 0.386096 0.181986 0.039 Uiso 1 1 calc R U . . .
O3D O 0.3138(3) 0.3913(5) 0.2071(3) 0.030(3) Uani 1 1 d D U . . .
H5D H 0.324562 0.406061 0.218451 0.044 Uiso 1 1 calc R U . . .
C4D C 0.3468(4) 0.3252(7) 0.2067(3) 0.031(3) Uani 1 1 d D U . . .
H6D H 0.333965 0.305039 0.215475 0.037 Uiso 1 1 calc R U . . .
C5D C 0.3618(4) 0.2945(6) 0.1893(3) 0.035(3) Uani 1 1 d D U . . .
H7D H 0.373288 0.315960 0.179663 0.042 Uiso 1 1 calc R U . . .
C6D C 0.3808(4) 0.2555(7) 0.2018(4) 0.039(4) Uani 1 1 d D U . . .
H8D H 0.386313 0.234029 0.188301 0.046 Uiso 1 1 calc R U . . .
H9D H 0.397782 0.269735 0.211429 0.046 Uiso 1 1 calc R U . . .
O5D O 0.3662(3) 0.2294(6) 0.2190(3) 0.047(4) Uani 1 1 d D U . . .
H10D H 0.376402 0.207451 0.225964 0.070 Uiso 1 1 calc R U . . .
O4D O 0.3411(3) 0.2716(5) 0.1701(3) 0.038(3) Uani 1 1 d D U . . .
O6D O 0.3652(3) 0.3521(5) 0.2261(2) 0.028(3) Uani 1 1 d D U . . .
C7D C 0.3677(3) 0.3348(6) 0.2523(3) 0.035(3) Uani 1 1 d D U . . .
H11D H 0.352873 0.310400 0.253546 0.042 Uiso 1 1 calc R U . . .
C8D C 0.3633(3) 0.3768(6) 0.2696(4) 0.037(3) Uani 1 1 d D U . . .
H12D H 0.364714 0.366336 0.288099 0.044 Uiso 1 1 calc R U . . .
O7D O 0.3356(3) 0.3958(6) 0.2609(3) 0.037(4) Uani 1 1 d D U . . .
H13D H 0.327883 0.379394 0.248469 0.056 Uiso 1 1 calc R U . . .
C9D C 0.3859(3) 0.4139(6) 0.2664(4) 0.037(3) Uani 1 1 d D U . . .
H14D H 0.383697 0.424510 0.247882 0.044 Uiso 1 1 calc R U . . .
O8D O 0.3838(3) 0.4548(6) 0.2826(3) 0.048(4) Uani 1 1 d D U . . .
H15D H 0.398680 0.458149 0.292734 0.072 Uiso 1 1 calc R U . . .
C10D C 0.4141(3) 0.3900(7) 0.2730(4) 0.037(3) Uani 1 1 d D U . . .
H16D H 0.416983 0.381402 0.291798 0.045 Uiso 1 1 calc R U . . .
C11D C 0.4168(3) 0.3452(6) 0.2569(4) 0.045(3) Uani 1 1 d D U . . .
H17D H 0.417127 0.352925 0.238244 0.054 Uiso 1 1 calc R U . . .
C12D C 0.4424(4) 0.3156(8) 0.2683(5) 0.058(5) Uani 1 1 d D U . . .
H18D H 0.459668 0.333722 0.267124 0.070 Uiso 1 1 calc R U . . .
H19D H 0.441535 0.308012 0.286732 0.070 Uiso 1 1 calc R U . . .
O10D O 0.4418(4) 0.2729(7) 0.2533(4) 0.086(6) Uani 1 1 d D U . . .
H20D H 0.427642 0.256934 0.255252 0.128 Uiso 1 1 calc R U . . .
O9D O 0.3935(3) 0.3146(5) 0.2603(3) 0.042(3) Uani 1 1 d D U . . .
O11D O 0.4344(3) 0.4247(6) 0.2682(3) 0.031(3) Uani 1 1 d D U . . .
C13D C 0.4578(3) 0.4301(7) 0.2882(4) 0.039(3) Uani 1 1 d D U . . .
H21D H 0.455851 0.407141 0.302542 0.047 Uiso 1 1 calc R U . . .
C14D C 0.4579(4) 0.4795(6) 0.2984(4) 0.042(3) Uani 1 1 d D U . . .
H22D H 0.472960 0.481631 0.313545 0.051 Uiso 1 1 calc R U . . .
O12D O 0.4314(3) 0.4927(6) 0.3076(3) 0.045(4) Uani 1 1 d D U . . .
H23D H 0.420559 0.469322 0.305897 0.068 Uiso 1 1 calc R U . . .
C15D C 0.4646(4) 0.5155(6) 0.2780(4) 0.043(3) Uani 1 1 d D U . . .
H24D H 0.449365 0.515379 0.262899 0.052 Uiso 1 1 calc R U . . .
O13D O 0.4667(3) 0.5620(6) 0.2896(3) 0.054(4) Uani 1 1 d D U . . .
H25D H 0.482638 0.573103 0.289048 0.080 Uiso 1 1 calc R U . . .
C16D C 0.4918(4) 0.5010(7) 0.2690(4) 0.044(3) Uani 1 1 d D U . . .
H26D H 0.507645 0.502377 0.283478 0.053 Uiso 1 1 calc R U . . .
C17D C 0.4880(4) 0.4509(7) 0.2573(4) 0.047(3) Uani 1 1 d D U . . .
H27D H 0.471890 0.449925 0.243114 0.056 Uiso 1 1 calc R U . . .
C18D C 0.5145(4) 0.4328(8) 0.2477(5) 0.053(5) Uani 1 1 d D U . . .
H28D H 0.520291 0.455483 0.234893 0.064 Uiso 1 1 calc R U . . .
H29D H 0.529687 0.430667 0.262449 0.064 Uiso 1 1 calc R U . . .
O15D O 0.5099(3) 0.3868(7) 0.2359(3) 0.060(5) Uani 1 1 d D U . . .
H30D H 0.524718 0.376838 0.231239 0.090 Uiso 1 1 calc R U . . .
O14D O 0.4829(3) 0.4215(6) 0.2787(3) 0.044(3) Uani 1 1 d D U . . .
O16D O 0.4958(3) 0.5328(6) 0.2485(3) 0.044(3) Uani 1 1 d D U . . .
C19D C 0.5188(4) 0.5656(7) 0.2541(4) 0.047(3) Uani 1 1 d D U . . .
H31D H 0.524961 0.565416 0.273255 0.056 Uiso 1 1 calc R U . . .
C20D C 0.5093(4) 0.6149(7) 0.2463(4) 0.051(4) Uani 1 1 d D U . . .
H32D H 0.524815 0.637613 0.252094 0.062 Uiso 1 1 calc R U . . .
O17D O 0.4854(3) 0.6289(7) 0.2583(3) 0.056(5) Uani 1 1 d D U . . .
H33D H 0.480884 0.606400 0.267508 0.083 Uiso 1 1 calc R U . . .
C21D C 0.5021(4) 0.6187(8) 0.2164(4) 0.058(4) Uani 1 1 d D U . . .
H34D H 0.485755 0.598658 0.209351 0.070 Uiso 1 1 calc R U . . .
O18D O 0.4978(4) 0.6691(7) 0.2106(4) 0.073(5) Uani 1 1 d D U . . .
H35D H 0.510492 0.679223 0.202639 0.109 Uiso 1 1 calc R U . . .
C22D C 0.5292(5) 0.6033(8) 0.2059(4) 0.057(3) Uani 1 1 d D U . . .
H36D H 0.545182 0.624873 0.211944 0.068 Uiso 1 1 calc R U . . .
C23D C 0.5352(4) 0.5518(8) 0.2137(3) 0.050(3) Uani 1 1 d D U . . .
H37D H 0.517992 0.532647 0.208566 0.060 Uiso 1 1 calc R U . . .
C24D C 0.5594(4) 0.5264(8) 0.2040(4) 0.048(4) Uani 1 1 d D U . . .
H38D H 0.561353 0.493665 0.211113 0.058 Uiso 1 1 calc R U . . .
H39D H 0.556594 0.524658 0.184846 0.058 Uiso 1 1 calc R U . . .
O20D O 0.5838(3) 0.5549(6) 0.2133(3) 0.045(4) Uani 1 1 d D U . . .
H40D H 0.585859 0.556194 0.229576 0.067 Uiso 1 1 calc R U . . .
O19D O 0.5415(3) 0.5517(6) 0.2416(3) 0.048(3) Uani 1 1 d D U . . .
O21D O 0.5222(3) 0.6033(7) 0.1770(3) 0.063(4) Uani 1 1 d D U . . .
C25D C 0.5414(4) 0.6291(7) 0.1634(4) 0.066(4) Uani 1 1 d D U . . .
H41D H 0.555496 0.646584 0.175718 0.080 Uiso 1 1 calc R U . . .
C26D C 0.5245(5) 0.6632(7) 0.1450(4) 0.073(4) Uani 1 1 d D U . . .
H42D H 0.536751 0.682966 0.135340 0.088 Uiso 1 1 calc R U . . .
O22D O 0.5076(4) 0.6935(8) 0.1598(4) 0.091(6) Uani 1 1 d D U . . .
H43D H 0.511233 0.686968 0.175697 0.136 Uiso 1 1 calc R U . . .
C27D C 0.5028(5) 0.6357(8) 0.1261(4) 0.069(4) Uani 1 1 d D U . . .
H44D H 0.490114 0.617336 0.136037 0.082 Uiso 1 1 calc R U . . .
O23D O 0.4870(4) 0.6685(7) 0.1086(4) 0.089(6) Uani 1 1 d D U . . .
H45D H 0.489851 0.662855 0.093318 0.134 Uiso 1 1 calc R U . . .
C28D C 0.5192(5) 0.6020(8) 0.1114(4) 0.064(4) Uani 1 1 d D U . . .
H46D H 0.531652 0.618941 0.100614 0.076 Uiso 1 1 calc R U . . .
C29D C 0.5350(4) 0.5670(8) 0.1308(4) 0.067(4) Uani 1 1 d D U . . .
H47D H 0.521905 0.548102 0.140015 0.080 Uiso 1 1 calc R U . . .
C30D C 0.5538(5) 0.5337(9) 0.1166(5) 0.081(5) Uani 1 1 d D U . . .
H48D H 0.541985 0.510718 0.105595 0.098 Uiso 1 1 calc R U . . .
H49D H 0.564060 0.553044 0.105151 0.098 Uiso 1 1 calc R U . . .
O25D O 0.5731(4) 0.5082(9) 0.1348(4) 0.102(7) Uani 1 1 d D U . . .
H50D H 0.582613 0.489770 0.126747 0.152 Uiso 1 1 calc R U . . .
O24D O 0.5540(3) 0.5955(7) 0.1490(3) 0.064(4) Uani 1 1 d D U . . .
O26D O 0.4978(3) 0.5731(7) 0.0958(3) 0.056(4) Uani 1 1 d D U . . .
C31D C 0.5012(4) 0.5686(7) 0.0690(4) 0.055(3) Uani 1 1 d D U . . .
H51D H 0.517744 0.587178 0.065360 0.066 Uiso 1 1 calc R U . . .
C32D C 0.4759(4) 0.5859(7) 0.0523(4) 0.053(4) Uani 1 1 d D U . . .
H52D H 0.479616 0.586272 0.033839 0.064 Uiso 1 1 calc R U . . .
O27D O 0.4687(3) 0.6336(6) 0.0595(3) 0.054(4) Uani 1 1 d D U . . .
H53D H 0.480315 0.643181 0.071882 0.081 Uiso 1 1 calc R U . . .
C33D C 0.4504(4) 0.5539(7) 0.0543(4) 0.051(4) Uani 1 1 d D U . . .
H54D H 0.445712 0.554552 0.072349 0.061 Uiso 1 1 calc R U . . .
O28D O 0.4270(3) 0.5698(7) 0.0362(3) 0.055(5) Uani 1 1 d D U . . .
H55D H 0.421660 0.547586 0.025897 0.082 Uiso 1 1 calc R U . . .
C34D C 0.4572(4) 0.5032(7) 0.0468(4) 0.052(3) Uani 1 1 d D U . . .
H56D H 0.461939 0.502476 0.028729 0.062 Uiso 1 1 calc R U . . .
C35D C 0.4823(4) 0.4872(7) 0.0662(4) 0.056(4) Uani 1 1 d D U . . .
H57D H 0.477677 0.488034 0.084305 0.067 Uiso 1 1 calc R U . . .
C36D C 0.4929(5) 0.4370(8) 0.0597(4) 0.074(5) Uani 1 1 d D U . . .
H58D H 0.511136 0.430489 0.070064 0.089 Uiso 1 1 calc R U . . .
H59D H 0.479558 0.412198 0.063593 0.089 Uiso 1 1 calc R U . . .
O30D O 0.4953(4) 0.4373(9) 0.0318(4) 0.103(6) Uani 1 1 d D U . . .
H60D H 0.506562 0.458669 0.028726 0.155 Uiso 1 1 calc R U . . .
O29D O 0.5046(3) 0.5206(6) 0.0632(3) 0.050(3) Uani 1 1 d D U . . .
O31D O 0.4336(3) 0.4737(6) 0.0488(3) 0.054(4) Uani 1 1 d D U . . .
C37D C 0.4260(4) 0.4447(7) 0.0257(4) 0.056(3) Uani 1 1 d D U . . .
H61D H 0.436335 0.455472 0.011375 0.067 Uiso 1 1 calc R U . . .
C38D C 0.3950(3) 0.4505(7) 0.0178(4) 0.055(4) Uani 1 1 d D U . . .
H62D H 0.389413 0.433476 0.001073 0.066 Uiso 1 1 calc R U . . .
O32D O 0.3876(3) 0.5001(6) 0.0146(3) 0.054(4) Uani 1 1 d D U . . .
H63D H 0.401950 0.516951 0.017337 0.082 Uiso 1 1 calc R U . . .
C39D C 0.3779(3) 0.4309(8) 0.0383(4) 0.055(4) Uani 1 1 d D U . . .
H64D H 0.381076 0.450714 0.054363 0.066 Uiso 1 1 calc R U . . .
O33D O 0.3490(3) 0.4304(7) 0.0280(3) 0.054(4) Uani 1 1 d D U . . .
H65D H 0.343141 0.402200 0.027300 0.080 Uiso 1 1 calc R U . . .
C40D C 0.3877(4) 0.3800(8) 0.0441(5) 0.057(3) Uani 1 1 d D U . . .
H66D H 0.382510 0.359830 0.028350 0.068 Uiso 1 1 calc R U . . .
C41D C 0.4184(4) 0.3768(8) 0.0524(4) 0.061(4) Uani 1 1 d D U . . .
H67D H 0.423357 0.395660 0.068685 0.073 Uiso 1 1 calc R U . . .
C42D C 0.4301(5) 0.3259(8) 0.0566(5) 0.075(5) Uani 1 1 d D U . . .
H68D H 0.450676 0.325988 0.059286 0.091 Uiso 1 1 calc R U . . .
H69D H 0.423365 0.310438 0.071696 0.091 Uiso 1 1 calc R U . . .
O35D O 0.4193(4) 0.3023(8) 0.0327(4) 0.102(6) Uani 1 1 d D U . . .
H70D H 0.424535 0.273722 0.033260 0.153 Uiso 1 1 calc R U . . .
O34D O 0.4323(3) 0.3972(6) 0.0321(3) 0.057(4) Uani 1 1 d D U . . .
O36D O 0.3721(3) 0.3627(6) 0.0656(3) 0.054(4) Uani 1 1 d D U . . .
C43D C 0.3612(4) 0.3145(7) 0.0641(4) 0.054(3) Uani 1 1 d D U . . .
H71D H 0.364115 0.299609 0.047251 0.065 Uiso 1 1 calc R U . . .
C44D C 0.3306(4) 0.3168(8) 0.0663(3) 0.054(4) Uani 1 1 d D U . . .
H72D H 0.322234 0.284209 0.064222 0.065 Uiso 1 1 calc R U . . .
O37D O 0.3167(3) 0.3491(7) 0.0460(3) 0.065(5) Uani 1 1 d D U . . .
H73D H 0.328467 0.359984 0.037213 0.097 Uiso 1 1 calc R U . . .
C45D C 0.3265(3) 0.3378(9) 0.0928(3) 0.050(4) Uani 1 1 d D U . . .
H74D H 0.333579 0.371311 0.094397 0.061 Uiso 1 1 calc R U . . .
O38D O 0.2966(3) 0.3365(6) 0.0949(3) 0.047(4) Uani 1 1 d D U . . .
H75D H 0.287971 0.353878 0.083334 0.070 Uiso 1 1 calc R U . . .
C46D C 0.3425(4) 0.3062(9) 0.1136(4) 0.049(3) Uani 1 1 d D U . . .
H76D H 0.334600 0.273247 0.113099 0.058 Uiso 1 1 calc R U . . .
C47D C 0.3732(4) 0.3056(8) 0.1109(3) 0.053(3) Uani 1 1 d D U . . .
H77D H 0.380655 0.338841 0.112583 0.064 Uiso 1 1 calc R U . . .
C48D C 0.3913(4) 0.2731(8) 0.1302(4) 0.061(5) Uani 1 1 d D U . . .
H78D H 0.410471 0.271995 0.125623 0.074 Uiso 1 1 calc R U . . .
H79D H 0.392254 0.286188 0.147903 0.074 Uiso 1 1 calc R U . . .
O40D O 0.3799(4) 0.2253(7) 0.1295(4) 0.072(5) Uani 1 1 d D U . . .
H80D H 0.364030 0.226038 0.134062 0.108 Uiso 1 1 calc R U . . .
O39D O 0.3753(3) 0.2878(6) 0.0851(3) 0.053(3) Uani 1 1 d D U . . .
O1E O 0.2881(3) 0.6361(6) 0.2672(3) 0.037(3) Uani 1 1 d D U . . .
C1E C 0.3038(4) 0.6096(6) 0.2884(4) 0.043(3) Uani 1 1 d D U . . .
H1E H 0.292838 0.607366 0.303257 0.052 Uiso 1 1 calc R U . . .
C2E C 0.3304(3) 0.6366(7) 0.2965(4) 0.047(4) Uani 1 1 d D U . . .
H2E H 0.340369 0.620672 0.312269 0.056 Uiso 1 1 calc R U . . .
O2E O 0.3245(3) 0.6866(6) 0.3037(3) 0.053(4) Uani 1 1 d D U . . .
H3E H 0.307178 0.690913 0.301950 0.079 Uiso 1 1 calc R U . . .
C3E C 0.3499(3) 0.6378(7) 0.2761(4) 0.043(3) Uani 1 1 d D U . . .
H4E H 0.341985 0.658207 0.261170 0.052 Uiso 1 1 calc R U . . .
O3E O 0.3765(3) 0.6567(6) 0.2879(3) 0.054(5) Uani 1 1 d D U . . .
H5E H 0.387614 0.657157 0.276892 0.081 Uiso 1 1 calc R U . . .
C4E C 0.3540(4) 0.5868(7) 0.2669(4) 0.041(3) Uani 1 1 d D U . . .
H6E H 0.364369 0.568226 0.281518 0.049 Uiso 1 1 calc R U . . .
C5E C 0.3258(4) 0.5627(7) 0.2585(4) 0.046(3) Uani 1 1 d D U . . .
H7E H 0.315827 0.580178 0.243229 0.055 Uiso 1 1 calc R U . . .
C6E C 0.3284(4) 0.5104(8) 0.2513(5) 0.053(4) Uani 1 1 d D U . . .
O5E O 0.3007(3) 0.4945(7) 0.2395(3) 0.071(5) Uani 1 1 d D U . . .
H8E H 0.301328 0.465615 0.235440 0.107 Uiso 1 1 calc R U . . .
O4E O 0.3091(3) 0.5647(5) 0.2798(3) 0.044(3) Uani 1 1 d D U . . .
O6E O 0.3691(3) 0.5869(6) 0.2465(3) 0.037(3) Uani 1 1 d D U . . .
C7E C 0.3967(3) 0.5666(6) 0.2512(4) 0.037(3) Uani 1 1 d D U . . .
H9E H 0.402305 0.562014 0.270279 0.044 Uiso 1 1 calc R U . . .
C8E C 0.4159(4) 0.6021(6) 0.2410(3) 0.039(3) Uani 1 1 d D U . . .
H10E H 0.435403 0.590231 0.244913 0.047 Uiso 1 1 calc R U . . .
O7E O 0.4140(3) 0.6483(6) 0.2537(3) 0.052(4) Uani 1 1 d D U . . .
H11E H 0.402494 0.646493 0.264405 0.077 Uiso 1 1 calc R U . . .
C9E C 0.4084(4) 0.6077(7) 0.2116(3) 0.041(3) Uani 1 1 d D U . . .
H12E H 0.389138 0.620122 0.206544 0.049 Uiso 1 1 calc R U . . .
O8E O 0.4298(3) 0.6381(6) 0.2020(3) 0.062(5) Uani 1 1 d D U . . .
H13E H 0.426190 0.640920 0.185840 0.092 Uiso 1 1 calc R U . . .
C10E C 0.4124(4) 0.5571(6) 0.2008(4) 0.041(3) Uani 1 1 d D U . . .
H14E H 0.431729 0.545175 0.206338 0.049 Uiso 1 1 calc R U . . .
C11E C 0.3908(4) 0.5242(6) 0.2105(3) 0.037(3) Uani 1 1 d D U . . .
H15E H 0.371727 0.537784 0.205815 0.044 Uiso 1 1 calc R U . . .
C12E C 0.3915(4) 0.4720(7) 0.2013(4) 0.041(4) Uani 1 1 d D U . . .
O10E O 0.4186(3) 0.4518(6) 0.2084(3) 0.042(4) Uani 1 1 d D U . . .
H16E H 0.422719 0.452243 0.224594 0.063 Uiso 1 1 calc R U . . .
O9E O 0.3980(3) 0.5224(5) 0.2383(3) 0.035(3) Uani 1 1 d D U . . .
O11E O 0.4063(3) 0.5610(6) 0.1723(3) 0.043(3) Uani 1 1 d D U . . .
C13E C 0.4257(4) 0.5415(6) 0.1565(4) 0.049(3) Uani 1 1 d D U . . .
H17E H 0.442881 0.530935 0.167954 0.059 Uiso 1 1 calc R U . . .
C14E C 0.4329(4) 0.5804(7) 0.1392(4) 0.054(4) Uani 1 1 d D U . . .
H18E H 0.446986 0.568170 0.128547 0.065 Uiso 1 1 calc R U . . .
O12E O 0.4442(3) 0.6228(6) 0.1534(3) 0.064(5) Uani 1 1 d D U . . .
H19E H 0.444794 0.618124 0.169395 0.096 Uiso 1 1 calc R U . . .
C15E C 0.4067(4) 0.5965(7) 0.1205(4) 0.053(4) Uani 1 1 d D U . . .
H20E H 0.392369 0.609921 0.130611 0.064 Uiso 1 1 calc R U . . .
O13E O 0.4156(4) 0.6326(7) 0.1033(4) 0.072(5) Uani 1 1 d D U . . .
H21E H 0.412664 0.622822 0.087876 0.107 Uiso 1 1 calc R U . . .
C16E C 0.3954(5) 0.5516(7) 0.1056(4) 0.050(3) Uani 1 1 d D U . . .
H22E H 0.409403 0.539601 0.094798 0.060 Uiso 1 1 calc R U . . .
C17E C 0.3888(4) 0.5129(6) 0.1243(4) 0.049(3) Uani 1 1 d D U . . .
H23E H 0.373244 0.522840 0.133831 0.059 Uiso 1 1 calc R U . . .
C18E C 0.3824(5) 0.4642(7) 0.1106(4) 0.053(4) Uani 1 1 d D U . . .
O15E O 0.3746(3) 0.4309(6) 0.1295(3) 0.061(5) Uani 1 1 d D U . . .
H24E H 0.371119 0.404253 0.122444 0.092 Uiso 1 1 calc R U . . .
O14E O 0.4140(3) 0.5027(6) 0.1422(3) 0.051(3) Uani 1 1 d D U . . .
O16E O 0.3714(3) 0.5656(6) 0.0896(3) 0.048(3) Uani 1 1 d D U . . .
C19E C 0.3682(4) 0.5508(7) 0.0630(4) 0.048(3) Uani 1 1 d D U . . .
H25E H 0.385310 0.532775 0.060399 0.057 Uiso 1 1 calc R U . . .
C20E C 0.3665(3) 0.5931(6) 0.0455(4) 0.046(4) Uani 1 1 d D U . . .
H26E H 0.367233 0.581599 0.027391 0.056 Uiso 1 1 calc R U . . .
O17E O 0.3892(3) 0.6266(6) 0.0524(3) 0.044(4) Uani 1 1 d D U . . .
H27E H 0.399734 0.616351 0.065417 0.067 Uiso 1 1 calc R U . . .
C21E C 0.3390(3) 0.6194(7) 0.0459(4) 0.046(4) Uani 1 1 d D U . . .
H28E H 0.338319 0.633645 0.063429 0.055 Uiso 1 1 calc R U . . .
O18E O 0.3366(3) 0.6560(6) 0.0265(3) 0.052(4) Uani 1 1 d D U . . .
H29E H 0.321385 0.670293 0.026444 0.078 Uiso 1 1 calc R U . . .
C22E C 0.3154(4) 0.5832(7) 0.0394(5) 0.046(3) Uani 1 1 d D U . . .
H30E H 0.315558 0.570737 0.021448 0.055 Uiso 1 1 calc R U . . .
C23E C 0.3186(3) 0.5427(7) 0.0583(4) 0.047(3) Uani 1 1 d D U . . .
H31E H 0.319455 0.556945 0.076033 0.056 Uiso 1 1 calc R U . . .
C24E C 0.2971(4) 0.5038(8) 0.0564(4) 0.052(4) Uani 1 1 d D U . . .
O20E O 0.2955(3) 0.4823(6) 0.0309(3) 0.050(4) Uani 1 1 d D U . . .
H32E H 0.311023 0.470841 0.028942 0.075 Uiso 1 1 calc R U . . .
O19E O 0.3455(3) 0.5195(5) 0.0571(3) 0.049(3) Uani 1 1 d D U . . .
O21E O 0.2897(3) 0.6081(7) 0.0408(3) 0.050(3) Uani 1 1 d D U . . .
C25E C 0.2674(4) 0.6037(7) 0.0195(4) 0.053(3) Uani 1 1 d D U . . .
H33E H 0.274613 0.587841 0.004603 0.064 Uiso 1 1 calc R U . . .
C26E C 0.2570(4) 0.6526(7) 0.0115(4) 0.055(4) Uani 1 1 d D U . . .
H34E H 0.242571 0.648790 -0.003990 0.066 Uiso 1 1 calc R U . . .
O22E O 0.2792(4) 0.6805(7) 0.0037(3) 0.068(5) Uani 1 1 d D U . . .
H35E H 0.293826 0.664151 0.005178 0.101 Uiso 1 1 calc R U . . .
C27E C 0.2432(4) 0.6780(7) 0.0325(4) 0.058(4) Uani 1 1 d D U . . .
H36E H 0.257527 0.685508 0.047721 0.070 Uiso 1 1 calc R U . . .
O23E O 0.2299(4) 0.7209(6) 0.0227(4) 0.071(5) Uani 1 1 d D U . . .
H37E H 0.212793 0.719023 0.023410 0.107 Uiso 1 1 calc R U . . .
C28E C 0.2225(5) 0.6439(7) 0.0405(5) 0.056(4) Uani 1 1 d D U . . .
H38E H 0.207917 0.638893 0.025173 0.068 Uiso 1 1 calc R U . . .
C29E C 0.2338(4) 0.5950(7) 0.0492(4) 0.057(4) Uani 1 1 d D U . . .
H39E H 0.247952 0.597585 0.065020 0.069 Uiso 1 1 calc R U . . .
C30E C 0.2104(4) 0.5607(8) 0.0537(5) 0.065(5) Uani 1 1 d D U . . .
O25E O 0.2247(4) 0.5176(7) 0.0644(4) 0.087(6) Uani 1 1 d D U . . .
H40E H 0.212865 0.497200 0.067458 0.130 Uiso 1 1 calc R U . . .
O24E O 0.2461(3) 0.5760(6) 0.0274(3) 0.054(4) Uani 1 1 d D U . . .
O26E O 0.2091(3) 0.6649(7) 0.0606(4) 0.063(4) Uani 1 1 d D U . . .
C31E C 0.1787(4) 0.6663(7) 0.0596(4) 0.070(4) Uani 1 1 d D U . . .
H41E H 0.169952 0.655550 0.042067 0.084 Uiso 1 1 calc R U . . .
C32E C 0.1697(5) 0.7161(7) 0.0638(4) 0.081(4) Uani 1 1 d D U . . .
H42E H 0.148988 0.718759 0.060700 0.097 Uiso 1 1 calc R U . . .
O27E O 0.1825(4) 0.7484(8) 0.0461(4) 0.110(6) Uani 1 1 d D U . . .
H43E H 0.192700 0.732475 0.037523 0.164 Uiso 1 1 calc R U . . .
C33E C 0.1814(6) 0.7332(7) 0.0918(4) 0.080(4) Uani 1 1 d D U . . .
H44E H 0.202127 0.731894 0.094067 0.096 Uiso 1 1 calc R U . . .
O28E O 0.1727(4) 0.7816(7) 0.0958(4) 0.098(6) Uani 1 1 d D U . . .
H45E H 0.162439 0.782053 0.107557 0.146 Uiso 1 1 calc R U . . .
C34E C 0.1707(6) 0.6954(7) 0.1092(4) 0.071(4) Uani 1 1 d D U . . .
H46E H 0.149898 0.694312 0.107381 0.085 Uiso 1 1 calc R U . . .
C35E C 0.1835(5) 0.6465(8) 0.1049(4) 0.072(4) Uani 1 1 d D U . . .
H47E H 0.204170 0.649272 0.106391 0.086 Uiso 1 1 calc R U . . .
C36E C 0.1756(5) 0.6033(9) 0.1205(5) 0.088(5) Uani 1 1 d D U . . .
O30E O 0.1456(4) 0.6059(9) 0.1205(5) 0.108(7) Uani 1 1 d D U . . .
H48E H 0.141580 0.631765 0.127206 0.162 Uiso 1 1 calc R U . . .
O29E O 0.1717(3) 0.6346(6) 0.0778(3) 0.066(4) Uani 1 1 d D U . . .
O31E O 0.1842(3) 0.7106(7) 0.1371(3) 0.063(4) Uani 1 1 d D U . . .
C37E C 0.1633(4) 0.7240(6) 0.1528(4) 0.055(3) Uani 1 1 d D U . . .
H49E H 0.146128 0.733995 0.141198 0.066 Uiso 1 1 calc R U . . .
C38E C 0.1745(4) 0.7663(6) 0.1688(4) 0.056(4) Uani 1 1 d D U . . .
H50E H 0.159658 0.778399 0.178606 0.067 Uiso 1 1 calc R U . . .
O32E O 0.1828(4) 0.8046(7) 0.1528(4) 0.074(5) Uani 1 1 d D U . . .
H51E H 0.179348 0.796861 0.137072 0.111 Uiso 1 1 calc R U . . .
C39E C 0.1996(4) 0.7508(7) 0.1885(3) 0.050(4) Uani 1 1 d D U . . .
H52E H 0.215965 0.741934 0.179817 0.060 Uiso 1 1 calc R U . . .
O33E O 0.2053(3) 0.7911(6) 0.2055(3) 0.056(4) Uani 1 1 d D U . . .
H53E H 0.218620 0.784605 0.217031 0.083 Uiso 1 1 calc R U . . .
C40E C 0.1895(4) 0.7089(7) 0.2040(4) 0.043(3) Uani 1 1 d D U . . .
H54E H 0.173736 0.719646 0.213099 0.052 Uiso 1 1 calc R U . . .
C41E C 0.1800(4) 0.6678(7) 0.1857(4) 0.048(4) Uani 1 1 d D U . . .
H55E H 0.195448 0.659769 0.175632 0.057 Uiso 1 1 calc R U . . .
C42E C 0.1716(5) 0.6222(7) 0.1988(4) 0.057(5) Uani 1 1 d D U . . .
O35E O 0.1520(4) 0.6354(7) 0.2158(4) 0.070(5) Uani 1 1 d D U . . .
H56E H 0.147308 0.611043 0.223603 0.106 Uiso 1 1 calc R U . . .
O34E O 0.1568(3) 0.6853(6) 0.1679(3) 0.049(3) Uani 1 1 d D U . . .
O36E O 0.2131(3) 0.6956(6) 0.2231(3) 0.038(3) Uani 1 1 d D U . . .
C43E C 0.2092(4) 0.6886(6) 0.2498(3) 0.040(3) Uani 1 1 d D U . . .
H57E H 0.189981 0.699035 0.251866 0.048 Uiso 1 1 calc R U . . .
C44E C 0.2293(3) 0.7185(6) 0.2672(4) 0.038(3) Uani 1 1 d D U . . .
H58E H 0.226030 0.714622 0.285630 0.046 Uiso 1 1 calc R U . . .
O37E O 0.2258(3) 0.7686(5) 0.2594(3) 0.037(4) Uani 1 1 d D U . . .
H59E H 0.213194 0.770839 0.246727 0.056 Uiso 1 1 calc R U . . .
C45E C 0.2586(3) 0.7046(6) 0.2644(4) 0.038(3) Uani 1 1 d D U . . .
H60E H 0.261573 0.707474 0.245789 0.046 Uiso 1 1 calc R U . . .
O38E O 0.2802(3) 0.7300(6) 0.2807(3) 0.042(4) Uani 1 1 d D U . . .
H61E H 0.272959 0.749844 0.289803 0.063 Uiso 1 1 calc R U . . .
C46E C 0.2596(4) 0.6514(6) 0.2724(4) 0.040(3) Uani 1 1 d D U . . .
H62E H 0.257031 0.647068 0.291015 0.048 Uiso 1 1 calc R U . . .
C47E C 0.2393(4) 0.6215(6) 0.2542(4) 0.047(3) Uani 1 1 d D U . . .
H63E H 0.243249 0.622164 0.235867 0.057 Uiso 1 1 calc R U . . .
C48E C 0.2377(5) 0.5705(7) 0.2649(5) 0.060(5) Uani 1 1 d D U . . .
O40E O 0.2164(4) 0.5464(8) 0.2471(4) 0.093(6) Uani 1 1 d D U . . .
H64E H 0.214857 0.518117 0.252024 0.139 Uiso 1 1 calc R U . . .
O39E O 0.2120(3) 0.6404(5) 0.2571(3) 0.044(3) Uani 1 1 d D U . . .
O1F O 0.1670(3) 0.3572(7) 0.0685(3) 0.054(3) Uani 1 1 d D U . . .
C1F C 0.1964(4) 0.3652(7) 0.0690(4) 0.052(3) Uani 1 1 d D U . . .
C2F C 0.2091(4) 0.3158(6) 0.0710(3) 0.053(4) Uani 1 1 d D U . . .
H1F H 0.229554 0.318139 0.070206 0.063 Uiso 1 1 calc R U . . .
O2F O 0.1957(3) 0.2893(6) 0.0485(3) 0.056(5) Uani 1 1 d D U . . .
H2F H 0.184379 0.307143 0.039381 0.085 Uiso 1 1 calc R U . . .
C3F C 0.2042(5) 0.2896(7) 0.0961(3) 0.053(4) Uani 1 1 d D U . . .
H3F H 0.184041 0.284431 0.097384 0.063 Uiso 1 1 calc R U . . .
O3F O 0.2200(3) 0.2457(6) 0.0974(3) 0.061(4) Uani 1 1 d D U . . .
H4F H 0.217945 0.230917 0.111072 0.091 Uiso 1 1 calc R U . . .
C4F C 0.2190(5) 0.3221(7) 0.1184(4) 0.047(3) Uani 1 1 d D U . . .
H5F H 0.239578 0.325270 0.118570 0.056 Uiso 1 1 calc R U . . .
C5F C 0.2031(4) 0.3693(7) 0.1158(3) 0.049(3) Uani 1 1 d D U . . .
H6F H 0.182830 0.362267 0.115314 0.059 Uiso 1 1 calc R U . . .
C6F C 0.2116(4) 0.4060(8) 0.1376(4) 0.048(4) Uani 1 1 d D U . . .
H7F H 0.201347 0.436249 0.133690 0.057 Uiso 1 1 calc R U . . .
H8F H 0.207219 0.393635 0.154363 0.057 Uiso 1 1 calc R U . . .
O5F O 0.2414(3) 0.4138(7) 0.1388(3) 0.054(5) Uani 1 1 d D U . . .
H9F H 0.249851 0.387880 0.141875 0.082 Uiso 1 1 calc R U . . .
O4F O 0.2072(3) 0.3913(6) 0.0913(3) 0.053(3) Uani 1 1 d D U . . .
O6F O 0.2103(3) 0.2977(6) 0.1427(3) 0.038(3) Uani 1 1 d D U . . .
C7F C 0.2354(4) 0.2833(6) 0.1587(3) 0.041(3) Uani 1 1 d D U . . .
H10F H 0.249374 0.273573 0.147306 0.049 Uiso 1 1 calc R U . . .
C8F C 0.2283(4) 0.2405(6) 0.1742(3) 0.042(3) Uani 1 1 d D U . . .
H11F H 0.246138 0.228244 0.183904 0.050 Uiso 1 1 calc R U . . .
O7F O 0.2161(3) 0.2025(6) 0.1581(3) 0.055(4) Uani 1 1 d D U . . .
H12F H 0.214899 0.210662 0.142434 0.083 Uiso 1 1 calc R U . . .
C9F C 0.2094(4) 0.2524(6) 0.1941(3) 0.041(3) Uani 1 1 d D U . . .
H13F H 0.190757 0.262907 0.185304 0.049 Uiso 1 1 calc R U . . .
O8F O 0.2065(3) 0.2121(5) 0.2106(3) 0.041(4) Uani 1 1 d D U . . .
H14F H 0.215459 0.188957 0.205797 0.062 Uiso 1 1 calc R U . . .
C10F C 0.2240(4) 0.2937(6) 0.2105(3) 0.035(3) Uani 1 1 d D U . . .
H15F H 0.242492 0.283572 0.219771 0.042 Uiso 1 1 calc R U . . .
C11F C 0.2269(4) 0.3354(6) 0.1924(3) 0.036(3) Uani 1 1 d D U . . .
H16F H 0.208282 0.342507 0.182319 0.043 Uiso 1 1 calc R U . . .
C12F C 0.2387(4) 0.3812(7) 0.2057(4) 0.040(4) Uani 1 1 d D U . . .
H17F H 0.242446 0.404848 0.192502 0.048 Uiso 1 1 calc R U . . .
H18F H 0.225133 0.395166 0.216105 0.048 Uiso 1 1 calc R U . . .
O10F O 0.2640(3) 0.3702(6) 0.2222(3) 0.041(4) Uani 1 1 d D U . . .
H19F H 0.270551 0.395149 0.229623 0.062 Uiso 1 1 calc R U . . .
O9F O 0.2461(3) 0.3212(5) 0.1744(3) 0.036(3) Uani 1 1 d D U . . .
O11F O 0.2051(3) 0.3070(6) 0.2286(2) 0.032(3) Uani 1 1 d D U . . .
C13F C 0.2165(4) 0.3132(6) 0.2553(3) 0.036(3) Uani 1 1 d D U . . .
H20F H 0.236216 0.301971 0.257529 0.043 Uiso 1 1 calc R U . . .
C14F C 0.2006(3) 0.2829(6) 0.2720(4) 0.034(3) Uani 1 1 d D U . . .
H21F H 0.208422 0.286905 0.290633 0.041 Uiso 1 1 calc R U . . .
O12F O 0.2034(3) 0.2333(5) 0.2641(3) 0.034(3) Uani 1 1 d D U . . .
H22F H 0.213037 0.232122 0.251883 0.051 Uiso 1 1 calc R U . . .
C15F C 0.1698(3) 0.2988(6) 0.2675(4) 0.033(3) Uani 1 1 d D U . . .
H23F H 0.161555 0.294423 0.248937 0.039 Uiso 1 1 calc R U . . .
O13F O 0.1538(3) 0.2739(5) 0.2847(3) 0.038(4) Uani 1 1 d D U . . .
H24F H 0.147765 0.293556 0.294810 0.057 Uiso 1 1 calc R U . . .
C16F C 0.1702(4) 0.3519(6) 0.2752(4) 0.035(3) Uani 1 1 d D U . . .
H25F H 0.176570 0.356490 0.294122 0.042 Uiso 1 1 calc R U . . .
C17F C 0.1881(3) 0.3801(6) 0.2585(4) 0.044(3) Uani 1 1 d D U . . .
H26F H 0.180407 0.379780 0.239643 0.053 Uiso 1 1 calc R U . . .
C18F C 0.1920(5) 0.4310(7) 0.2695(5) 0.057(5) Uani 1 1 d D U . . .
H27F H 0.173713 0.446477 0.269565 0.069 Uiso 1 1 calc R U . . .
H28F H 0.201516 0.429829 0.287640 0.069 Uiso 1 1 calc R U . . .
O15F O 0.2083(4) 0.4576(7) 0.2540(4) 0.083(6) Uani 1 1 d D U . . .
H29F H 0.223510 0.443778 0.253516 0.124 Uiso 1 1 calc R U . . .
O14F O 0.2162(3) 0.3603(5) 0.2635(3) 0.040(3) Uani 1 1 d D U . . .
O16F O 0.1410(3) 0.3646(5) 0.2682(3) 0.032(3) Uani 1 1 d D U . . .
C19F C 0.1300(4) 0.3941(6) 0.2871(4) 0.038(3) Uani 1 1 d D U . . .
H30F H 0.144790 0.398717 0.302327 0.046 Uiso 1 1 calc R U . . .
C20F C 0.1060(3) 0.3702(7) 0.2961(4) 0.041(3) Uani 1 1 d D U . . .
H31F H 0.100776 0.388247 0.311271 0.050 Uiso 1 1 calc R U . . .
O17F O 0.1131(3) 0.3212(6) 0.3043(3) 0.048(4) Uani 1 1 d D U . . .
H32F H 0.129763 0.315606 0.302537 0.072 Uiso 1 1 calc R U . . .
C21F C 0.0804(3) 0.3681(7) 0.2749(4) 0.039(3) Uani 1 1 d D U . . .
H33F H 0.085529 0.348151 0.260361 0.046 Uiso 1 1 calc R U . . .
O18F O 0.0570(3) 0.3462(6) 0.2841(3) 0.044(4) Uani 1 1 d D U . . .
H34F H 0.043590 0.365336 0.282339 0.066 Uiso 1 1 calc R U . . .
C22F C 0.0753(3) 0.4182(7) 0.2649(4) 0.039(3) Uani 1 1 d D U . . .
H35F H 0.069427 0.439800 0.278441 0.047 Uiso 1 1 calc R U . . .
C23F C 0.1007(4) 0.4373(7) 0.2542(4) 0.044(3) Uani 1 1 d D U . . .
H36F H 0.105885 0.416906 0.239912 0.052 Uiso 1 1 calc R U . . .
C24F C 0.0969(4) 0.4906(8) 0.2458(5) 0.053(4) Uani 1 1 d D U . . .
H37F H 0.080183 0.494547 0.232727 0.064 Uiso 1 1 calc R U . . .
H38F H 0.094904 0.511145 0.260927 0.064 Uiso 1 1 calc R U . . .
O20F O 0.1217(3) 0.5025(8) 0.2349(4) 0.075(5) Uani 1 1 d D U . . .
H39F H 0.120871 0.531007 0.229909 0.112 Uiso 1 1 calc R U . . .
O19F O 0.1225(3) 0.4383(5) 0.2764(3) 0.044(3) Uani 1 1 d D U . . .
O21F O 0.0529(3) 0.4134(6) 0.2418(3) 0.040(3) Uani 1 1 d D U . . .
C25F C 0.0259(4) 0.4311(6) 0.2459(4) 0.046(3) Uani 1 1 d D U . . .
H40F H 0.025239 0.434675 0.264936 0.055 Uiso 1 1 calc R U . . .
C26F C 0.0051(4) 0.3952(7) 0.2351(4) 0.053(4) Uani 1 1 d D U . . .
H41F H -0.013227 0.405616 0.239905 0.063 Uiso 1 1 calc R U . . .
O22F O 0.0105(4) 0.3476(6) 0.2459(4) 0.074(5) Uani 1 1 d D U . . .
H42F H 0.025106 0.347949 0.256574 0.112 Uiso 1 1 calc R U . . .
C27F C 0.0017(4) 0.3921(7) 0.2053(4) 0.055(4) Uani 1 1 d D U . . .
H43F H 0.018766 0.379553 0.198856 0.066 Uiso 1 1 calc R U . . .
O23F O -0.0227(3) 0.3635(6) 0.1964(3) 0.065(5) Uani 1 1 d D U . . .
H44F H -0.034866 0.380808 0.188001 0.098 Uiso 1 1 calc R U . . .
C28F C -0.0054(5) 0.4429(7) 0.1956(4) 0.058(4) Uani 1 1 d D U . . .
H45F H -0.023280 0.453892 0.201223 0.070 Uiso 1 1 calc R U . . .
C29F C 0.0183(4) 0.4758(7) 0.2061(4) 0.053(3) Uani 1 1 d D U . . .
H46F H 0.035951 0.463842 0.200550 0.064 Uiso 1 1 calc R U . . .
C30F C 0.0143(4) 0.5281(7) 0.1985(5) 0.053(4) Uani 1 1 d D U . . .
H47F H 0.031338 0.546106 0.205149 0.064 Uiso 1 1 calc R U . . .
H48F H 0.011384 0.530861 0.179371 0.064 Uiso 1 1 calc R U . . .
O25F O -0.0092(3) 0.5489(6) 0.2088(3) 0.050(4) Uani 1 1 d D U . . .
H49F H -0.006672 0.547017 0.225038 0.074 Uiso 1 1 calc R U . . .
O24F O 0.0205(3) 0.4746(5) 0.2339(3) 0.050(3) Uani 1 1 d D U . . .
O26F O -0.0076(3) 0.4415(7) 0.1682(3) 0.065(4) Uani 1 1 d D U . . .
C31F C -0.0331(4) 0.4611(7) 0.1536(4) 0.077(4) Uani 1 1 d D U . . .
H50F H -0.047272 0.468058 0.165284 0.093 Uiso 1 1 calc R U . . .
C32F C -0.0434(5) 0.4246(8) 0.1339(4) 0.086(4) Uani 1 1 d D U . . .
H51F H -0.060459 0.437090 0.123081 0.103 Uiso 1 1 calc R U . . .
O27F O -0.0504(4) 0.3797(8) 0.1462(4) 0.101(6) Uani 1 1 d D U . . .
H52F H -0.047903 0.382992 0.162369 0.151 Uiso 1 1 calc R U . . .
C33F C -0.0218(5) 0.4115(8) 0.1157(4) 0.088(5) Uani 1 1 d D U . . .
H53F H -0.004666 0.396702 0.125378 0.106 Uiso 1 1 calc R U . . .
O28F O -0.0357(5) 0.3798(8) 0.0957(4) 0.113(7) Uani 1 1 d D U . . .
H54F H -0.037177 0.393505 0.081255 0.170 Uiso 1 1 calc R U . . .
C34F C -0.0157(6) 0.4588(8) 0.1033(4) 0.079(4) Uani 1 1 d D U . . .
H55F H -0.032627 0.470986 0.092137 0.095 Uiso 1 1 calc R U . . .
C35F C -0.0047(5) 0.4956(8) 0.1237(4) 0.081(4) Uani 1 1 d D U . . .
H56F H 0.013584 0.485760 0.133469 0.097 Uiso 1 1 calc R U . . .
C36F C -0.0031(6) 0.5458(9) 0.1114(5) 0.092(6) Uani 1 1 d D U . . .
H57F H 0.005887 0.543987 0.095482 0.111 Uiso 1 1 calc R U . . .
H58F H -0.021880 0.559570 0.106973 0.111 Uiso 1 1 calc R U . . .
O30F O 0.0134(4) 0.5743(8) 0.1309(5) 0.108(7) Uani 1 1 d D U . . .
H59F H 0.005341 0.576028 0.144127 0.161 Uiso 1 1 calc R U . . .
O29F O -0.0259(4) 0.5023(7) 0.1412(3) 0.080(4) Uani 1 1 d D U . . .
O31F O 0.0063(4) 0.4465(7) 0.0874(3) 0.072(4) Uani 1 1 d D U . . .
C37F C 0.0027(5) 0.4633(7) 0.0615(4) 0.074(4) Uani 1 1 d D U . . .
H60F H -0.015692 0.479825 0.057883 0.089 Uiso 1 1 calc R U . . .
C38F C 0.0031(4) 0.4220(8) 0.0428(5) 0.075(4) Uani 1 1 d D U . . .
H61F H -0.001238 0.433942 0.024625 0.089 Uiso 1 1 calc R U . . .
O32F O -0.0170(4) 0.3860(7) 0.0474(4) 0.080(6) Uani 1 1 d D U . . .
H62F H -0.025737 0.394905 0.059353 0.120 Uiso 1 1 calc R U . . .
C39F C 0.0318(4) 0.3977(8) 0.0464(5) 0.074(4) Uani 1 1 d D U . . .
H63F H 0.035526 0.380645 0.063439 0.089 Uiso 1 1 calc R U . . .
O33F O 0.0307(4) 0.3651(7) 0.0248(4) 0.084(6) Uani 1 1 d D U . . .
H64F H 0.045992 0.350873 0.025404 0.126 Uiso 1 1 calc R U . . .
C40F C 0.0532(5) 0.4368(8) 0.0441(5) 0.073(4) Uani 1 1 d D U . . .
H65F H 0.050102 0.451286 0.026376 0.087 Uiso 1 1 calc R U . . .
C41F C 0.0518(4) 0.4751(8) 0.0648(5) 0.078(4) Uani 1 1 d D U . . .
H66F H 0.054847 0.460628 0.082518 0.094 Uiso 1 1 calc R U . . .
C42F C 0.0714(5) 0.5183(10) 0.0634(5) 0.095(6) Uani 1 1 d D U . . .
H67F H 0.067292 0.543803 0.075458 0.114 Uiso 1 1 calc R U . . .
H68F H 0.091110 0.508650 0.067873 0.114 Uiso 1 1 calc R U . . .
O35F O 0.0661(5) 0.5345(10) 0.0370(5) 0.134(8) Uani 1 1 d D U . . .
H69F H 0.049526 0.543784 0.033706 0.201 Uiso 1 1 calc R U . . .
O34F O 0.0235(3) 0.4957(6) 0.0594(3) 0.075(4) Uani 1 1 d D U . . .
O36F O 0.0795(3) 0.4131(7) 0.0482(3) 0.065(4) Uani 1 1 d D U . . .
C43F C 0.0974(4) 0.4204(7) 0.0278(4) 0.066(4) Uani 1 1 d D U . . .
H70F H 0.086093 0.436596 0.012745 0.080 Uiso 1 1 calc R U . . .
C44F C 0.1065(4) 0.3732(7) 0.0187(4) 0.067(4) Uani 1 1 d D U . . .
H71F H 0.114603 0.377344 0.002238 0.080 Uiso 1 1 calc R U . . .
O37F O 0.0819(4) 0.3413(7) 0.0142(4) 0.073(5) Uani 1 1 d D U . . .
H72F H 0.067784 0.356008 0.017598 0.110 Uiso 1 1 calc R U . . .
C45F C 0.1281(4) 0.3499(7) 0.0394(5) 0.066(4) Uani 1 1 d D U . . .
H73F H 0.119147 0.340338 0.054812 0.079 Uiso 1 1 calc R U . . .
O38F O 0.1391(4) 0.3091(7) 0.0281(4) 0.077(5) Uani 1 1 d D U . . .
H74F H 0.156282 0.312540 0.028198 0.115 Uiso 1 1 calc R U . . .
C46F C 0.1508(4) 0.3864(7) 0.0473(5) 0.063(4) Uani 1 1 d D U . . .
H75F H 0.161888 0.393903 0.032935 0.075 Uiso 1 1 calc R U . . .
C47F C 0.1386(4) 0.4305(7) 0.0580(4) 0.070(4) Uani 1 1 d D U . . .
H76F H 0.127606 0.420545 0.072034 0.084 Uiso 1 1 calc R U . . .
C48F C 0.1575(5) 0.4720(9) 0.0680(5) 0.086(5) Uani 1 1 d D U . . .
H77F H 0.147285 0.502653 0.066304 0.103 Uiso 1 1 calc R U . . .
H78F H 0.165371 0.467242 0.086414 0.103 Uiso 1 1 calc R U . . .
O40F O 0.1790(4) 0.4709(9) 0.0514(5) 0.120(7) Uani 1 1 d D U . . .
H79F H 0.171946 0.475454 0.035963 0.181 Uiso 1 1 calc R U . . .
O39F O 0.1196(3) 0.4496(6) 0.0366(3) 0.066(4) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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'
Au Au -1.2308 7.6515 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3419 0.8298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0307 0.0207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1078 0.1035 '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
S4 Au1 S1 174.0(2) . . ?
S4 Au1 Au2 87.44(15) . . ?
S1 Au1 Au2 98.41(16) . . ?
S4 Au1 Au3 99.88(16) . . ?
S1 Au1 Au3 84.21(16) . . ?
Au2 Au1 Au3 58.51(4) . . ?
S5 Au2 S2 177.07(19) . . ?
S5 Au2 Au3 84.25(15) . . ?
S2 Au2 Au3 98.27(14) . . ?
S5 Au2 Au1 97.42(15) . . ?
S2 Au2 Au1 85.10(15) . . ?
Au3 Au2 Au1 62.96(4) . . ?
S3 Au3 S6 174.8(2) . . ?
S3 Au3 Au2 86.42(15) . . ?
S6 Au3 Au2 98.74(16) . . ?
S3 Au3 Au1 99.48(16) . . ?
S6 Au3 Au1 83.65(16) . . ?
Au2 Au3 Au1 58.53(4) . . ?
C1 S1 Co1 102.8(7) . . ?
C1 S1 Au1 110.0(7) . . ?
Co1 S1 Au1 116.3(2) . . ?
C6 S2 Co1 100.4(7) . . ?
C6 S2 Au2 109.2(7) . . ?
Co1 S2 Au2 115.3(2) . . ?
C11 S3 Co1 103.6(7) . . ?
C11 S3 Au3 103.7(7) . . ?
Co1 S3 Au3 114.7(3) . . ?
N3 Co1 N1 89.4(7) . . ?
N3 Co1 N2 94.4(7) . . ?
N1 Co1 N2 87.4(7) . . ?
N3 Co1 S1 87.6(6) . . ?
N1 Co1 S1 85.6(5) . . ?
N2 Co1 S1 172.7(6) . . ?
N3 Co1 S3 85.0(5) . . ?
N1 Co1 S3 173.5(6) . . ?
N2 Co1 S3 89.7(5) . . ?
S1 Co1 S3 97.5(2) . . ?
N3 Co1 S2 177.9(5) . . ?
N1 Co1 S2 92.7(5) . . ?
N2 Co1 S2 86.1(5) . . ?
S1 Co1 S2 92.1(2) . . ?
S3 Co1 S2 93.0(2) . . ?
C3 C1 C4 114.8(17) . . ?
C3 C1 C2 110(2) . . ?
C4 C1 C2 107.7(17) . . ?
C3 C1 S1 107.6(15) . . ?
C4 C1 S1 101.9(15) . . ?
C2 C1 S1 115.2(14) . . ?
N1 C4 C1 112.9(16) . . ?
N1 C4 C5 110.5(16) . . ?
C1 C4 C5 113.8(18) . . ?
O2 C5 O1 129(2) . . ?
O2 C5 C4 116.9(19) . . ?
O1 C5 C4 114.1(19) . . ?
C4 N1 Co1 111.3(12) . . ?
C9 N2 Co1 109.0(13) . . ?
C14 N3 Co1 115.0(13) . . ?
C9 C6 C8 117(2) . . ?
C9 C6 C7 109.3(18) . . ?
C8 C6 C7 112.5(19) . . ?
C9 C6 S2 102.3(15) . . ?
C8 C6 S2 113.1(15) . . ?
C7 C6 S2 101.4(17) . . ?
C6 C9 N2 107.8(17) . . ?
C6 C9 C10 112.4(19) . . ?
N2 C9 C10 106.3(18) . . ?
O4 C10 O3 133(3) . . ?
O4 C10 C9 119(2) . . ?
O3 C10 C9 108(2) . . ?
C12 C11 C13 119(2) . . ?
C12 C11 C14 109(2) . . ?
C13 C11 C14 105.0(19) . . ?
C12 C11 S3 109.3(16) . . ?
C13 C11 S3 114.4(19) . . ?
C14 C11 S3 98.7(14) . . ?
N3 C14 C15 112.4(19) . . ?
N3 C14 C11 111.8(19) . . ?
C15 C14 C11 112.4(18) . . ?
O6 C15 O5 129(3) . . ?
O6 C15 C14 117(2) . . ?
O5 C15 C14 114(3) . . ?
C15 O6 Na8 124.2(17) . . ?
C16 S4 Co2 103.6(7) . . ?
C16 S4 Au1 105.2(7) . . ?
Co2 S4 Au1 113.9(3) . . ?
C21 S5 Co2 101.6(7) . . ?
C21 S5 Au2 108.1(7) . . ?
Co2 S5 Au2 116.8(2) . . ?
C26 S6 Co2 100.2(8) . . ?
C26 S6 Au3 110.1(8) . . ?
Co2 S6 Au3 117.1(3) . . ?
N4 Co2 N5 92.5(8) . . ?
N4 Co2 N6 88.2(7) . . ?
N5 Co2 N6 88.0(7) . . ?
N4 Co2 S6 90.2(6) . . ?
N5 Co2 S6 173.0(6) . . ?
N6 Co2 S6 85.6(5) . . ?
N4 Co2 S4 85.7(6) . . ?
N5 Co2 S4 90.2(5) . . ?
N6 Co2 S4 173.6(5) . . ?
S6 Co2 S4 96.5(2) . . ?
N4 Co2 S5 178.3(6) . . ?
N5 Co2 S5 86.4(5) . . ?
N6 Co2 S5 93.0(5) . . ?
S6 Co2 S5 91.1(2) . . ?
S4 Co2 S5 93.0(2) . . ?
C17 C16 C18 119(2) . . ?
C17 C16 C19 112(2) . . ?
C18 C16 C19 110(2) . . ?
C17 C16 S4 110.7(18) . . ?
C18 C16 S4 105.6(15) . . ?
C19 C16 S4 97.3(15) . . ?
N4 C19 C16 114(2) . . ?
N4 C19 C20 113.7(19) . . ?
C16 C19 C20 110.4(19) . . ?
O7 C20 O8 126(3) . . ?
O7 C20 C19 121(3) . . ?
O8 C20 C19 113(2) . . ?
C20 O7 Na5 121.0(18) . . ?
C20 O8 Na2 136.2(17) . . ?
C19 N4 Co2 115.2(14) . . ?
C24 N5 Co2 111.4(14) . . ?
C29 N6 Co2 107.5(12) . . ?
C22 C21 C23 107.7(19) . . ?
C22 C21 C24 112.1(18) . . ?
C23 C21 C24 112(2) . . ?
C22 C21 S5 110.1(18) . . ?
C23 C21 S5 115.0(15) . . ?
C24 C21 S5 100.0(14) . . ?
N5 C24 C25 110.7(19) . . ?
N5 C24 C21 108.4(16) . . ?
C25 C24 C21 111.5(18) . . ?
O10 C25 O9 124(2) . . ?
O10 C25 C24 115(2) . . ?
O9 C25 C24 120(2) . . ?
C28 C26 C29 111.4(17) . . ?
C28 C26 C27 102(2) . . ?
C29 C26 C27 112.9(17) . . ?
C28 C26 S6 109.4(16) . . ?
C29 C26 S6 102.5(16) . . ?
C27 C26 S6 118.3(14) . . ?
N6 C29 C26 107.7(17) . . ?
N6 C29 C30 105.7(17) . . ?
C26 C29 C30 108.2(18) . . ?
O12 C30 O11 124(2) . . ?
O12 C30 C29 114(2) . . ?
O11 C30 C29 121(2) . . ?
S10 Au4 S7 174.3(2) . . ?
S10 Au4 Au5 86.08(15) . . ?
S7 Au4 Au5 99.61(16) . . ?
S10 Au4 Au6 99.12(14) . . ?
S7 Au4 Au6 83.81(14) . . ?
Au5 Au4 Au6 58.28(4) . . ?
S11 Au5 S8 176.7(2) . . ?
S11 Au5 Au6 85.60(15) . . ?
S8 Au5 Au6 97.09(14) . . ?
S11 Au5 Au4 98.08(16) . . ?
S8 Au5 Au4 84.82(14) . . ?
Au6 Au5 Au4 63.40(3) . . ?
S12 Au6 S9 173.8(2) . . ?
S12 Au6 Au5 98.35(16) . . ?
S9 Au6 Au5 87.88(15) . . ?
S12 Au6 Au4 83.57(15) . . ?
S9 Au6 Au4 100.07(14) . . ?
Au5 Au6 Au4 58.32(4) . . ?
C31 S7 Co3 101.6(8) . . ?
C31 S7 Au4 107.4(8) . . ?
Co3 S7 Au4 116.1(3) . . ?
C36 S8 Co3 102.4(8) . . ?
C36 S8 Au5 110.2(8) . . ?
Co3 S8 Au5 115.3(2) . . ?
C41 S9 Co3 101.5(7) . . ?
C41 S9 Au6 106.5(8) . . ?
Co3 S9 Au6 113.1(3) . . ?
C46 S10 Co4 103.0(7) . . ?
C46 S10 Au4 105.8(8) . . ?
Co4 S10 Au4 114.8(3) . . ?
C51 S11 Co4 102.9(9) . . ?
C51 S11 Au5 109.0(8) . . ?
Co4 S11 Au5 115.0(3) . . ?
C56 S12 Co4 101.1(8) . . ?
C56 S12 Au6 110.9(9) . . ?
Co4 S12 Au6 116.8(3) . . ?
N8 Co3 N7 89.0(7) . . ?
N8 Co3 N9 92.5(8) . . ?
N7 Co3 N9 88.7(7) . . ?
N8 Co3 S7 90.8(6) . . ?
N7 Co3 S7 85.1(5) . . ?
N9 Co3 S7 172.9(5) . . ?
N8 Co3 S9 85.0(5) . . ?
N7 Co3 S9 173.4(6) . . ?
N9 Co3 S9 88.7(5) . . ?
S7 Co3 S9 97.9(2) . . ?
N8 Co3 S8 176.2(6) . . ?
N7 Co3 S8 92.4(5) . . ?
N9 Co3 S8 83.9(5) . . ?
S7 Co3 S8 92.9(2) . . ?
S9 Co3 S8 93.4(2) . . ?
C34 N7 Co3 115.5(13) . . ?
C44 N8 Co3 115.2(14) . . ?
C39 N9 Co3 110.2(14) . . ?
C33 C31 C32 112(2) . . ?
C33 C31 C34 113.2(19) . . ?
C32 C31 C34 109.4(19) . . ?
C33 C31 S7 117.3(16) . . ?
C32 C31 S7 104.8(15) . . ?
C34 C31 S7 99.0(14) . . ?
N7 C34 C35 112.9(19) . . ?
N7 C34 C31 105.2(18) . . ?
C35 C34 C31 113.2(19) . . ?
O13 C35 O14 123(2) . . ?
O13 C35 C34 117(2) . . ?
O14 C35 C34 119(2) . . ?
C37 C36 C39 113.8(19) . . ?
C37 C36 C38 108.7(18) . . ?
C39 C36 C38 112.2(19) . . ?
C37 C36 S8 108.0(16) . . ?
C39 C36 S8 101.8(15) . . ?
C38 C36 S8 112.2(16) . . ?
N9 C39 C36 113.4(19) . . ?
N9 C39 C40 112.8(19) . . ?
C36 C39 C40 110.2(19) . . ?
O15 C40 O16 130(2) . . ?
O15 C40 C39 116(2) . . ?
O16 C40 C39 114(2) . . ?
C42 C41 C44 116.9(19) . . ?
C42 C41 C43 114.9(19) . . ?
C44 C41 C43 106(2) . . ?
C42 C41 S9 111.5(17) . . ?
C44 C41 S9 101.2(15) . . ?
C43 C41 S9 105.3(15) . . ?
N8 C44 C41 110(2) . . ?
N8 C44 C45 114.0(18) . . ?
C41 C44 C45 108.5(19) . . ?
O18 C45 O17 129(2) . . ?
O18 C45 C44 118(2) . . ?
O17 C45 C44 113(2) . . ?
C50 O20 Na3 136.7(16) . . ?
C45 O18 Na9 123.5(18) . . ?
N10 Co4 N12 90.8(7) . . ?
N10 Co4 N11 95.6(7) . . ?
N12 Co4 N11 88.1(7) . . ?
N10 Co4 S10 84.0(5) . . ?
N12 Co4 S10 174.2(6) . . ?
N11 Co4 S10 90.1(5) . . ?
N10 Co4 S12 88.7(6) . . ?
N12 Co4 S12 85.2(5) . . ?
N11 Co4 S12 172.1(5) . . ?
S10 Co4 S12 97.0(2) . . ?
N10 Co4 S11 176.6(5) . . ?
N12 Co4 S11 92.2(5) . . ?
N11 Co4 S11 82.9(6) . . ?
S10 Co4 S11 93.0(2) . . ?
S12 Co4 S11 93.2(3) . . ?
C49 N10 Co4 114.1(14) . . ?
C54 N11 Co4 112.0(15) . . ?
C59 N12 Co4 111.1(14) . . ?
C47 C46 C49 110(2) . . ?
C47 C46 C48 116.2(19) . . ?
C49 C46 C48 113.0(19) . . ?
C47 C46 S10 107.7(15) . . ?
C49 C46 S10 98.7(14) . . ?
C48 C46 S10 109.4(17) . . ?
N10 C49 C46 113(2) . . ?
N10 C49 C50 107.6(18) . . ?
C46 C49 C50 109.1(18) . . ?
O19 C50 O20 128(2) . . ?
O19 C50 C49 114(2) . . ?
O20 C50 C49 117(2) . . ?
C53 C51 C54 111(2) . . ?
C53 C51 C52 108.1(19) . . ?
C54 C51 C52 111(2) . . ?
C53 C51 S11 108.8(17) . . ?
C54 C51 S11 101.0(15) . . ?
C52 C51 S11 116.6(17) . . ?
N11 C54 C51 110.5(19) . . ?
N11 C54 C55 110(2) . . ?
C51 C54 C55 114.5(19) . . ?
O21 C55 O22 124(2) . . ?
O21 C55 C54 116(2) . . ?
O22 C55 C54 120(2) . . ?
C55 O22 Na6 128.1(16) . . ?
C57 C56 C59 116(2) . . ?
C57 C56 C58 105.4(19) . . ?
C59 C56 C58 110.6(19) . . ?
C57 C56 S12 107.9(16) . . ?
C59 C56 S12 102.5(15) . . ?
C58 C56 S12 114.3(16) . . ?
N12 C59 C56 109.3(19) . . ?
N12 C59 C60 111.8(19) . . ?
C56 C59 C60 109.6(18) . . ?
O23 C60 O24 126(2) . . ?
O23 C60 C59 116(2) . . ?
O24 C60 C59 118(2) . . ?
S13 Au7 S16 173.5(2) . . ?
S13 Au7 Au8 87.66(15) . . ?
S16 Au7 Au8 98.73(15) . . ?
S13 Au7 Au9 99.68(16) . . ?
S16 Au7 Au9 84.76(15) . . ?
Au8 Au7 Au9 58.53(4) . . ?
S14 Au8 S17 176.7(2) . . ?
S14 Au8 Au9 84.72(15) . . ?
S17 Au8 Au9 98.48(14) . . ?
S14 Au8 Au7 96.62(15) . . ?
S17 Au8 Au7 85.49(15) . . ?
Au9 Au8 Au7 62.87(4) . . ?
S15 Au9 S18 173.2(2) . . ?
S15 Au9 Au8 100.24(15) . . ?
S18 Au9 Au8 86.55(15) . . ?
S15 Au9 Au7 84.46(16) . . ?
S18 Au9 Au7 99.43(16) . . ?
Au8 Au9 Au7 58.60(4) . . ?
C61 S13 Co5 100.8(9) . . ?
C61 S13 Au7 107.3(7) . . ?
Co5 S13 Au7 113.6(2) . . ?
C66 S14 Co5 104.0(7) . . ?
C66 S14 Au8 107.8(8) . . ?
Co5 S14 Au8 117.1(3) . . ?
C71 S15 Co5 100.3(7) . . ?
C71 S15 Au9 109.4(7) . . ?
Co5 S15 Au9 115.3(3) . . ?
C76 S16 Co6 100.9(7) . . ?
C76 S16 Au7 109.8(7) . . ?
Co6 S16 Au7 116.2(3) . . ?
C81 S17 Co6 100.4(7) . . ?
C81 S17 Au8 111.7(8) . . ?
Co6 S17 Au8 115.0(3) . . ?
C86 S18 Co6 100.9(8) . . ?
C86 S18 Au9 104.9(7) . . ?
Co6 S18 Au9 114.2(2) . . ?
N15 Co5 N14 89.5(7) . . ?
N15 Co5 N13 91.1(8) . . ?
N14 Co5 N13 93.8(7) . . ?
N15 Co5 S14 92.5(5) . . ?
N14 Co5 S14 84.4(5) . . ?
N13 Co5 S14 175.9(6) . . ?
N15 Co5 S13 174.7(5) . . ?
N14 Co5 S13 88.8(6) . . ?
N13 Co5 S13 83.9(6) . . ?
S14 Co5 S13 92.4(2) . . ?
N15 Co5 S15 84.9(5) . . ?
N14 Co5 S15 173.8(6) . . ?
N13 Co5 S15 88.9(5) . . ?
S14 Co5 S15 93.2(2) . . ?
S13 Co5 S15 97.0(2) . . ?
C64 N13 Co5 115.0(14) . . ?
C69 N14 Co5 113.2(12) . . ?
C74 N15 Co5 113.8(14) . . ?
C64 C61 C62 115(2) . . ?
C64 C61 C63 111.7(18) . . ?
C62 C61 C63 113.8(19) . . ?
C64 C61 S13 101.0(15) . . ?
C62 C61 S13 109.7(14) . . ?
C63 C61 S13 104.4(15) . . ?
N13 C64 C61 112.1(18) . . ?
N13 C64 C65 110(2) . . ?
C61 C64 C65 109.7(19) . . ?
O26 C65 O25 126(2) . . ?
O26 C65 C64 120(2) . . ?
O25 C65 C64 114(2) . . ?
C65 O25 Na10 127.4(15) . . ?
C68 C66 C67 116(2) . . ?
C68 C66 C69 109.7(18) . . ?
C67 C66 C69 109.2(19) . . ?
C68 C66 S14 113.3(16) . . ?
C67 C66 S14 107.4(15) . . ?
C69 C66 S14 100.4(15) . . ?
N14 C69 C66 110.6(18) . . ?
N14 C69 C70 110.1(16) . . ?
C66 C69 C70 117.0(19) . . ?
O27 C70 O28 128(2) . . ?
O27 C70 C69 111.7(19) . . ?
O28 C70 C69 119(2) . . ?
C72 C71 C73 112.9(18) . . ?
C72 C71 C74 112.7(18) . . ?
C73 C71 C74 111.2(18) . . ?
C72 C71 S15 104.0(16) . . ?
C73 C71 S15 113.1(16) . . ?
C74 C71 S15 102.2(14) . . ?
C75 C74 N15 111.2(18) . . ?
C75 C74 C71 113.9(18) . . ?
N15 C74 C71 106.7(17) . . ?
O29 C75 O30 123(2) . . ?
O29 C75 C74 118(2) . . ?
O30 C75 C74 119(2) . . ?
N18 Co6 N16 88.3(8) . . ?
N18 Co6 N17 96.2(7) . . ?
N16 Co6 N17 88.3(7) . . ?
N18 Co6 S16 86.8(5) . . ?
N16 Co6 S16 84.6(5) . . ?
N17 Co6 S16 172.2(6) . . ?
N18 Co6 S17 179.1(6) . . ?
N16 Co6 S17 92.4(5) . . ?
N17 Co6 S17 84.3(5) . . ?
S16 Co6 S17 92.8(2) . . ?
N18 Co6 S18 85.8(6) . . ?
N16 Co6 S18 173.8(5) . . ?
N17 Co6 S18 90.4(6) . . ?
S16 Co6 S18 97.0(2) . . ?
S17 Co6 S18 93.4(2) . . ?
C79 N16 Co6 112.7(15) . . ?
C84 N17 Co6 113.1(11) . . ?
C89 N18 Co6 113.2(13) . . ?
C77 C76 C78 109.3(18) . . ?
C77 C76 C79 113.3(18) . . ?
C78 C76 C79 113.4(18) . . ?
C77 C76 S16 114.5(16) . . ?
C78 C76 S16 105.6(15) . . ?
C79 C76 S16 100.3(15) . . ?
N16 C79 C76 108.8(19) . . ?
N16 C79 C80 112.0(19) . . ?
C76 C79 C80 107.7(18) . . ?
O32 C80 O31 128(3) . . ?
O32 C80 C79 117(2) . . ?
O31 C80 C79 114(2) . . ?
C84 C81 C83 112.0(18) . . ?
C84 C81 C82 107.7(17) . . ?
C83 C81 C82 108.8(17) . . ?
C84 C81 S17 107.1(15) . . ?
C83 C81 S17 107.8(14) . . ?
C82 C81 S17 113.4(15) . . ?
C81 C84 N17 111.1(18) . . ?
C81 C84 C85 115.6(19) . . ?
N17 C84 C85 113.8(16) . . ?
O33 C85 O34 128(2) . . ?
O33 C85 C84 117(2) . . ?
O34 C85 C84 115(2) . . ?
C88 C86 C89 114(2) . . ?
C88 C86 C87 118(2) . . ?
C89 C86 C87 107.5(16) . . ?
C88 C86 S18 112.0(14) . . ?
C89 C86 S18 100.3(14) . . ?
C87 C86 S18 103.1(14) . . ?
N18 C89 C90 113(2) . . ?
N18 C89 C86 107.7(16) . . ?
C90 C89 C86 110.2(19) . . ?
O35 C90 O36 122(2) . . ?
O35 C90 C89 120(2) . . ?
O36 C90 C89 117(2) . . ?
C90 O35 Na7 122.3(16) . . ?
C90 O36 Na4 132.0(16) . . ?
O40 Na1 O37 81.1(9) . . ?
O40 Na1 O42 90.6(10) . . ?
O37 Na1 O42 171.1(11) . . ?
O40 Na1 O38 171.4(10) . . ?
O37 Na1 O38 97.6(9) . . ?
O42 Na1 O38 91.1(10) . . ?
O40 Na1 O39 91.7(9) . . ?
O37 Na1 O39 93.3(8) . . ?
O42 Na1 O39 83.7(8) . . ?
O38 Na1 O39 96.9(8) . . ?
O40 Na1 O41 88.5(9) . . ?
O37 Na1 O41 97.9(9) . . ?
O42 Na1 O41 85.1(9) . . ?
O38 Na1 O41 83.2(9) . . ?
O39 Na1 O41 168.8(9) . . ?
O40 Na1 Na2 101.9(7) . . ?
O37 Na1 Na2 42.2(6) . . ?
O42 Na1 Na2 144.3(8) . . ?
O38 Na1 Na2 72.1(6) . . ?
O39 Na1 Na2 128.4(6) . . ?
O41 Na1 Na2 62.3(6) . . ?
O40 Na1 Na4 57.9(7) . . ?
O37 Na1 Na4 69.4(7) . . ?
O42 Na1 Na4 103.4(8) . . ?
O38 Na1 Na4 129.7(7) . . ?
O39 Na1 Na4 39.6(6) . . ?
O41 Na1 Na4 145.0(8) . . ?
Na2 Na1 Na4 111.6(4) . . ?
O40 Na1 Na3 142.7(7) . . ?
O37 Na1 Na3 131.5(7) . . ?
O42 Na1 Na3 55.4(7) . . ?
O38 Na1 Na3 42.7(6) . . ?
O39 Na1 Na3 71.6(6) . . ?
O41 Na1 Na3 101.8(8) . . ?
Na2 Na1 Na3 114.7(5) . . ?
Na4 Na1 Na3 111.0(4) . . ?
Na1 O37 Na2 103.8(9) . . ?
Na1 O38 Na3 103.6(8) . . ?
Na1 O39 Na4 107.1(8) . . ?
O8 Na2 O37 118.5(8) . . ?
O8 Na2 O43 80.9(7) . . ?
O37 Na2 O43 132.1(8) . . ?
O8 Na2 Na1 90.7(6) . . ?
O37 Na2 Na1 34.0(5) . . ?
O43 Na2 Na1 112.5(6) . . ?
O20 Na3 O38 121.1(8) . . ?
O20 Na3 Na1 94.0(6) . . ?
O38 Na3 Na1 33.7(5) . . ?
O39 Na4 O36 122.6(7) . . ?
O39 Na4 O46 133.3(8) . . ?
O36 Na4 O46 74.0(6) . . ?
O39 Na4 Na1 33.4(4) . . ?
O36 Na4 Na1 95.4(5) . . ?
O46 Na4 Na1 111.5(6) . . ?
O47 Na5 O7 115.5(11) . . ?
O47 Na5 O49 98.1(10) . . ?
O7 Na5 O49 113.2(9) . . ?
O47 Na5 O48 98.6(12) . . ?
O7 Na5 O48 114.3(10) . . ?
O49 Na5 O48 115.2(10) . . ?
O51 Na6 O22 138.8(8) . . ?
O51 Na6 O50 109.7(8) . . ?
O22 Na6 O50 109.7(8) . . ?
O53 Na7 O52 102.2(11) . . ?
O53 Na7 O35 113.5(11) . . ?
O52 Na7 O35 111.6(7) . . ?
O53 Na7 O54 97.4(11) . . ?
O52 Na7 O54 117.1(9) . . ?
O35 Na7 O54 113.7(9) . . ?
O56 Na8 O55 97.6(9) . . ?
O56 Na8 O6 112.0(10) . . ?
O55 Na8 O6 114.9(9) . . ?
O56 Na8 O57 92.7(11) . . ?
O55 Na8 O57 117.8(10) . . ?
O6 Na8 O57 117.1(10) . . ?
O18 Na9 O60 116.1(7) . . ?
O18 Na9 O58 112.2(8) . . ?
O60 Na9 O58 94.5(7) . . ?
O18 Na9 O59 115.3(8) . . ?
O60 Na9 O59 119.0(8) . . ?
O58 Na9 O59 94.9(8) . . ?
O25 Na10 O61 114.3(9) . . ?
O25 Na10 O62 113.1(7) . . ?
O61 Na10 O62 95.7(9) . . ?
O25 Na10 O63 118.9(9) . 3_455 ?
O61 Na10 O63 97.6(10) . 3_455 ?
O62 Na10 O63 113.9(9) . 3_455 ?
C46A O1A C1A 116.4(15) . . ?
O4A C1A O1A 109.3(15) . . ?
O4A C1A C2A 110.4(15) . . ?
O1A C1A C2A 108.0(14) . . ?
O2A C2A C1A 112.0(14) . . ?
O2A C2A C3A 107.0(14) . . ?
C1A C2A C3A 112.8(14) . . ?
O3A C3A C2A 108.8(15) . . ?
O3A C3A C4A 108.7(15) . . ?
C2A C3A C4A 106.5(14) . . ?
O6A C4A C3A 105.0(15) . . ?
O6A C4A C5A 104.5(16) . . ?
C3A C4A C5A 107.7(14) . . ?
O4A C5A C6A 107.6(15) . . ?
O4A C5A C4A 105.2(14) . . ?
C6A C5A C4A 112.5(16) . . ?
O5A C6A C5A 106.8(16) . . ?
C1A O4A C5A 118.1(14) . . ?
C7A O6A C4A 110.8(15) . . ?
O6A C7A O9A 107.9(14) . . ?
O6A C7A C8A 108.9(15) . . ?
O9A C7A C8A 108.7(12) . . ?
O7A C8A C7A 108.6(13) . . ?
O7A C8A C9A 107.5(14) . . ?
C7A C8A C9A 114.6(13) . . ?
O8A C9A C8A 110.1(15) . . ?
O8A C9A C10A 104.7(14) . . ?
C8A C9A C10A 106.6(14) . . ?
O11A C10A C9A 106.3(15) . . ?
O11A C10A C11A 114.4(16) . . ?
C9A C10A C11A 108.1(13) . . ?
O9A C11A C12A 109.6(14) . . ?
O9A C11A C10A 111.0(11) . . ?
C12A C11A C10A 115.6(15) . . ?
O10A C12A C11A 110.4(15) . . ?
C7A O9A C11A 117.5(11) . . ?
C10A O11A C13A 117.8(18) . . ?
O14A C13A O11A 108.6(17) . . ?
O14A C13A C14A 113.8(17) . . ?
O11A C13A C14A 105.5(16) . . ?
O12A C14A C13A 113.2(17) . . ?
O12A C14A C15A 105.0(17) . . ?
C13A C14A C15A 108.7(16) . . ?
O13A C15A C16A 106.5(17) . . ?
O13A C15A C14A 102.7(16) . . ?
C16A C15A C14A 104.9(17) . . ?
O16A C16A C15A 103.2(19) . . ?
O16A C16A C17A 109.2(19) . . ?
C15A C16A C17A 113.8(17) . . ?
O14A C17A C16A 107.6(17) . . ?
O14A C17A C18A 106.5(18) . . ?
C16A C17A C18A 115.9(18) . . ?
O15A C18A C17A 113.2(18) . . ?
C13A O14A C17A 116.7(16) . . ?
C19A O16A C16A 113(2) . . ?
O19A C19A O16A 110.7(16) . . ?
O19A C19A C20A 108.9(15) . . ?
O16A C19A C20A 105.3(16) . . ?
O17A C20A C19A 112.5(15) . . ?
O17A C20A C21A 109.7(16) . . ?
C19A C20A C21A 110.7(15) . . ?
O18A C21A C22A 109.9(15) . . ?
O18A C21A C20A 110.2(16) . . ?
C22A C21A C20A 111.0(16) . . ?
O21A C22A C21A 110.3(18) . . ?
O21A C22A C23A 111.1(18) . . ?
C21A C22A C23A 110.4(15) . . ?
O19A C23A C22A 106.9(16) . . ?
O19A C23A C24A 107.9(17) . . ?
C22A C23A C24A 113.5(17) . . ?
O20A C24A C23A 106.9(16) . . ?
C19A O19A C23A 114.8(15) . . ?
C22A O21A C25A 118.4(18) . . ?
O24A C25A O21A 111.2(15) . . ?
O24A C25A C26A 109.4(15) . . ?
O21A C25A C26A 106.5(15) . . ?
O22A C26A C25A 108.5(14) . . ?
O22A C26A C27A 109.4(15) . . ?
C25A C26A C27A 109.5(14) . . ?
O23A C27A C28A 109.0(16) . . ?
O23A C27A C26A 106.3(15) . . ?
C28A C27A C26A 105.5(14) . . ?
O26A C28A C29A 111.3(17) . . ?
O26A C28A C27A 106.2(16) . . ?
C29A C28A C27A 110.9(15) . . ?
O24A C29A C28A 107.5(15) . . ?
O24A C29A C30A 107.9(15) . . ?
C28A C29A C30A 112.9(16) . . ?
O25A C30A C29A 107.4(14) . . ?
C25A O24A C29A 114.8(14) . . ?
C28A O26A C31A 119.7(17) . . ?
O29A C31A O26A 111.3(16) . . ?
O29A C31A C32A 110.4(15) . . ?
O26A C31A C32A 111.5(16) . . ?
O27A C32A C31A 110.5(15) . . ?
O27A C32A C33A 108.0(15) . . ?
C31A C32A C33A 110.6(15) . . ?
O28A C33A C34A 105.7(16) . . ?
O28A C33A C32A 107.4(15) . . ?
C34A C33A C32A 102.4(14) . . ?
C35A C34A O31A 105.4(17) . . ?
C35A C34A C33A 110.2(15) . . ?
O31A C34A C33A 100.2(15) . . ?
O29A C35A C36A 106.4(15) . . ?
O29A C35A C34A 106.7(16) . . ?
C36A C35A C34A 116.2(17) . . ?
O30A C36A C35A 109.5(17) . . ?
C31A O29A C35A 114.9(14) . . ?
C37A O31A C34A 111.0(16) . . ?
O34A C37A O31A 111.0(16) . . ?
O34A C37A C38A 113.2(15) . . ?
O31A C37A C38A 107.0(15) . . ?
O32A C38A C37A 113.7(15) . . ?
O32A C38A C39A 108.7(15) . . ?
C37A C38A C39A 111.7(15) . . ?
O33A C39A C38A 107.2(15) . . ?
O33A C39A C40A 110.2(15) . . ?
C38A C39A C40A 103.8(14) . . ?
C41A C40A O36A 104.1(16) . . ?
C41A C40A C39A 105.6(14) . . ?
O36A C40A C39A 100.3(15) . . ?
O34A C41A C42A 109.2(16) . . ?
O34A C41A C40A 104.9(16) . . ?
C42A C41A C40A 114.5(16) . . ?
O35A C42A C41A 108.7(16) . . ?
C37A O34A C41A 112.9(15) . . ?
C43A O36A C40A 112.5(16) . . ?
O39A C43A O36A 108.4(14) . . ?
O39A C43A C44A 108.4(14) . . ?
O36A C43A C44A 107.8(14) . . ?
O37A C44A C43A 105.1(13) . . ?
O37A C44A C45A 109.2(14) . . ?
C43A C44A C45A 111.1(14) . . ?
O38A C45A C44A 112.4(14) . . ?
O38A C45A C46A 107.0(13) . . ?
C44A C45A C46A 105.8(14) . . ?
O1A C46A C47A 109.8(16) . . ?
O1A C46A C45A 104.2(14) . . ?
C47A C46A C45A 111.3(14) . . ?
O39A C47A C46A 108.3(15) . . ?
O39A C47A C48A 103.2(15) . . ?
C46A C47A C48A 112.5(15) . . ?
O40A C48A C47A 105.9(15) . . ?
C43A O39A C47A 113.5(13) . . ?
C1B O1B C46B 109.7(15) . . ?
O4B C1B O1B 111.1(15) . . ?
O4B C1B C2B 112.4(14) . . ?
O1B C1B C2B 107.1(15) . . ?
O2B C2B C1B 113.9(14) . . ?
O2B C2B C3B 110.5(15) . . ?
C1B C2B C3B 112.5(14) . . ?
O3B C3B C4B 110.4(14) . . ?
O3B C3B C2B 108.4(14) . . ?
C4B C3B C2B 106.9(14) . . ?
O6B C4B C3B 103.7(15) . . ?
O6B C4B C5B 112.0(16) . . ?
C3B C4B C5B 108.6(13) . . ?
O4B C5B C6B 108.5(15) . . ?
O4B C5B C4B 106.4(14) . . ?
C6B C5B C4B 116.3(15) . . ?
O5B C6B C5B 108.9(16) . . ?
C1B O4B C5B 111.9(13) . . ?
C4B O6B C7B 117.3(16) . . ?
O9B C7B O6B 109.1(14) . . ?
O9B C7B C8B 108.6(14) . . ?
O6B C7B C8B 108.8(14) . . ?
O7B C8B C7B 107.9(14) . . ?
O7B C8B C9B 109.7(15) . . ?
C7B C8B C9B 109.4(15) . . ?
O8B C9B C8B 110.5(15) . . ?
O8B C9B C10B 108.3(15) . . ?
C8B C9B C10B 106.6(15) . . ?
O11B C10B C11B 110.2(18) . . ?
O11B C10B C9B 103.2(15) . . ?
C11B C10B C9B 107.7(15) . . ?
O9B C11B C10B 102.4(16) . . ?
O9B C11B C12B 110.8(17) . . ?
C10B C11B C12B 118.9(17) . . ?
O10B C12B C11B 105.2(17) . . ?
C7B O9B C11B 111.4(15) . . ?
C10B O11B C13B 116.4(16) . . ?
O14B C13B O11B 106.2(15) . . ?
O14B C13B C14B 109.8(15) . . ?
O11B C13B C14B 108.7(15) . . ?
C13B C14B O12B 108.4(14) . . ?
C13B C14B C15B 114.6(15) . . ?
O12B C14B C15B 109.7(15) . . ?
O13B C15B C16B 111.0(16) . . ?
O13B C15B C14B 111.4(15) . . ?
C16B C15B C14B 109.3(15) . . ?
O16B C16B C15B 104.8(16) . . ?
O16B C16B C17B 107.6(17) . . ?
C15B C16B C17B 108.6(15) . . ?
O14B C17B C16B 109.2(16) . . ?
O14B C17B C18B 105.8(15) . . ?
C16B C17B C18B 113.1(16) . . ?
O15B C18B C17B 108.3(16) . . ?
C13B O14B C17B 117.3(14) . . ?
C19B O16B C16B 113.5(17) . . ?
O19B C19B O16B 110.5(18) . . ?
O19B C19B C20B 109.8(16) . . ?
O16B C19B C20B 110.3(17) . . ?
O17B C20B C19B 115.0(17) . . ?
O17B C20B C21B 107.2(16) . . ?
C19B C20B C21B 110.4(16) . . ?
O18B C21B C22B 110.4(18) . . ?
O18B C21B C20B 105.9(16) . . ?
C22B C21B C20B 108.6(17) . . ?
C21B C22B C23B 108.2(17) . . ?
C21B C22B O21B 106(2) . . ?
C23B C22B O21B 100(2) . . ?
O19B C23B C22B 107.1(17) . . ?
O19B C23B C24B 104.5(17) . . ?
C22B C23B C24B 114.0(18) . . ?
O20B C24B C23B 110.3(18) . . ?
C19B O19B C23B 117.9(16) . . ?
C25B O21B C22B 107(2) . . ?
O24B C25B O21B 109.6(18) . . ?
O24B C25B C26B 108.3(17) . . ?
O21B C25B C26B 108.1(18) . . ?
O22B C26B C25B 111.5(17) . . ?
O22B C26B C27B 110.1(18) . . ?
C25B C26B C27B 112.3(17) . . ?
O23B C27B C28B 109.3(18) . . ?
O23B C27B C26B 105.2(17) . . ?
C28B C27B C26B 107.9(18) . . ?
O26B C28B C29B 115(2) . . ?
O26B C28B C27B 103.6(19) . . ?
C29B C28B C27B 110.3(17) . . ?
O24B C29B C28B 104.6(18) . . ?
O24B C29B C30B 103.5(18) . . ?
C28B C29B C30B 113.7(18) . . ?
O25B C30B C29B 110.1(18) . . ?
C25B O24B C29B 113.4(17) . . ?
C31B O26B C28B 117(2) . . ?
O29B C31B O26B 108.8(17) . . ?
O29B C31B C32B 108.8(16) . . ?
O26B C31B C32B 106.3(17) . . ?
O27B C32B C31B 107.9(16) . . ?
O27B C32B C33B 105.2(17) . . ?
C31B C32B C33B 113.5(17) . . ?
O28B C33B C34B 108.5(17) . . ?
O28B C33B C32B 109.1(18) . . ?
C34B C33B C32B 105.2(17) . . ?
O31B C34B C35B 111.3(19) . . ?
O31B C34B C33B 106.9(18) . . ?
C35B C34B C33B 112.2(16) . . ?
O29B C35B C34B 107.2(17) . . ?
O29B C35B C36B 107.4(17) . . ?
C34B C35B C36B 120.2(18) . . ?
O30B C36B C35B 107.1(17) . . ?
C31B O29B C35B 116.4(16) . . ?
C34B O31B C37B 116.5(19) . . ?
O34B C37B O31B 111.6(16) . . ?
O34B C37B C38B 114.5(16) . . ?
O31B C37B C38B 105.8(16) . . ?
O32B C38B C37B 111.1(15) . . ?
O32B C38B C39B 108.9(16) . . ?
C37B C38B C39B 112.4(16) . . ?
O33B C39B C38B 110.0(17) . . ?
O33B C39B C40B 111.3(17) . . ?
C38B C39B C40B 105.1(15) . . ?
O36B C40B C41B 108.8(18) . . ?
O36B C40B C39B 101.8(16) . . ?
C41B C40B C39B 115.2(16) . . ?
O34B C41B C40B 109.3(16) . . ?
O34B C41B C42B 107.9(15) . . ?
C40B C41B C42B 114.4(17) . . ?
O35B C42B C41B 108.2(15) . . ?
C37B O34B C41B 114.0(14) . . ?
C40B O36B C43B 117.3(17) . . ?
O39B C43B O36B 109.5(16) . . ?
O39B C43B C44B 110.3(15) . . ?
O36B C43B C44B 109.2(16) . . ?
O37B C44B C43B 109.1(15) . . ?
O37B C44B C45B 109.3(15) . . ?
C43B C44B C45B 113.1(15) . . ?
O38B C45B C46B 109.6(16) . . ?
O38B C45B C44B 111.3(16) . . ?
C46B C45B C44B 105.8(14) . . ?
C47B C46B O1B 108.1(16) . . ?
C47B C46B C45B 110.1(15) . . ?
O1B C46B C45B 103.8(15) . . ?
O39B C47B C46B 107.4(16) . . ?
O39B C47B C48B 107.7(15) . . ?
C46B C47B C48B 115.7(17) . . ?
O40B C48B C47B 105.6(17) . . ?
C43B O39B C47B 114.7(14) . . ?
C1C O1C C46C 115.3(15) . . ?
O4C C1C O1C 110.6(14) . . ?
O4C C1C C2C 110.3(14) . . ?
O1C C1C C2C 109.3(15) . . ?
O2C C2C C1C 110.1(14) . . ?
O2C C2C C3C 110.1(14) . . ?
C1C C2C C3C 113.5(14) . . ?
O3C C3C C4C 113.3(15) . . ?
O3C C3C C2C 111.0(15) . . ?
C4C C3C C2C 107.1(14) . . ?
O6C C4C C3C 105.1(15) . . ?
O6C C4C C5C 106.2(15) . . ?
C3C C4C C5C 109.1(14) . . ?
O4C C5C C4C 107.9(15) . . ?
O4C C5C C6C 106.6(15) . . ?
C4C C5C C6C 110.9(15) . . ?
O5C C6C C5C 105.9(16) . . ?
C1C O4C C5C 115.0(14) . . ?
C7C O6C C4C 115.0(15) . . ?
O9C C7C O6C 112.3(15) . . ?
O9C C7C C8C 110.1(14) . . ?
O6C C7C C8C 110.2(15) . . ?
O7C C8C C7C 110.6(15) . . ?
O7C C8C C9C 110.4(14) . . ?
C7C C8C C9C 110.0(15) . . ?
O8C C9C C10C 107.4(16) . . ?
O8C C9C C8C 109.4(16) . . ?
C10C C9C C8C 104.7(15) . . ?
C11C C10C C9C 107.2(15) . . ?
C11C C10C O11C 106.4(17) . . ?
C9C C10C O11C 104.8(16) . . ?
O9C C11C C10C 105.7(15) . . ?
O9C C11C C12C 105.6(14) . . ?
C10C C11C C12C 116.0(16) . . ?
O10C C12C C11C 111.3(15) . . ?
C7C O9C C11C 113.2(13) . . ?
C13C O11C C10C 112.1(16) . . ?
O14C C13C O11C 106.1(16) . . ?
O14C C13C C14C 112.7(16) . . ?
O11C C13C C14C 106.5(15) . . ?
O12C C14C C13C 110.5(16) . . ?
O12C C14C C15C 103.7(15) . . ?
C13C C14C C15C 108.6(16) . . ?
O13C C15C C16C 110.7(17) . . ?
O13C C15C C14C 108.0(17) . . ?
C16C C15C C14C 107.9(16) . . ?
O16C C16C C15C 108.7(17) . . ?
O16C C16C C17C 111.0(19) . . ?
C15C C16C C17C 112.3(16) . . ?
O14C C17C C16C 108.7(17) . . ?
O14C C17C C18C 104.3(16) . . ?
C16C C17C C18C 111.4(17) . . ?
O15C C18C C17C 111.6(17) . . ?
C13C O14C C17C 115.5(15) . . ?
C19C O16C C16C 123.0(18) . . ?
O19C C19C O16C 111.6(18) . . ?
O19C C19C C20C 116.4(18) . . ?
O16C C19C C20C 105.0(16) . . ?
O17C C20C C19C 115.6(16) . . ?
O17C C20C C21C 107.9(16) . . ?
C19C C20C C21C 111.0(15) . . ?
O18C C21C C22C 109.8(17) . . ?
O18C C21C C20C 108.8(16) . . ?
C22C C21C C20C 105.2(16) . . ?
O21C C22C C23C 111.4(18) . . ?
O21C C22C C21C 106.8(17) . . ?
C23C C22C C21C 110.1(16) . . ?
O19C C23C C22C 110.1(18) . . ?
O19C C23C C24C 104.9(17) . . ?
C22C C23C C24C 118.0(18) . . ?
O20C C24C C23C 104.8(18) . . ?
C19C O19C C23C 112.3(18) . . ?
C25C O21C C22C 116.9(18) . . ?
O24C C25C O21C 109.3(17) . . ?
O24C C25C C26C 115.4(17) . . ?
O21C C25C C26C 109.3(17) . . ?
O22C C26C C25C 114.3(17) . . ?
O22C C26C C27C 110.2(17) . . ?
C25C C26C C27C 108.0(16) . . ?
O23C C27C C28C 113.3(18) . . ?
O23C C27C C26C 112.2(17) . . ?
C28C C27C C26C 107.9(17) . . ?
O26C C28C C29C 106.3(19) . . ?
O26C C28C C27C 102.1(18) . . ?
C29C C28C C27C 109.6(17) . . ?
O24C C29C C28C 105.7(17) . . ?
O24C C29C C30C 103.4(17) . . ?
C28C C29C C30C 110.4(18) . . ?
O25C C30C C29C 102.4(17) . . ?
C25C O24C C29C 113.8(16) . . ?
C31C O26C C28C 112.7(19) . . ?
O29C C31C O26C 108.0(17) . . ?
O29C C31C C32C 111.1(17) . . ?
O26C C31C C32C 106.7(18) . . ?
O27C C32C C31C 113.6(16) . . ?
O27C C32C C33C 108.1(17) . . ?
C31C C32C C33C 115.4(17) . . ?
O28C C33C C32C 108.4(17) . . ?
O28C C33C C34C 110.5(18) . . ?
C32C C33C C34C 105.8(17) . . ?
C35C C34C O31C 106.0(19) . . ?
C35C C34C C33C 112.1(17) . . ?
O31C C34C C33C 100.1(19) . . ?
O29C C35C C34C 105.5(17) . . ?
O29C C35C C36C 103.3(17) . . ?
C34C C35C C36C 111.4(18) . . ?
O30C C36C C35C 108.2(18) . . ?
C31C O29C C35C 114.3(17) . . ?
C37C O31C C34C 108.3(18) . . ?
O34C C37C O31C 109.3(15) . . ?
O34C C37C C38C 110.3(15) . . ?
O31C C37C C38C 106.8(16) . . ?
O32C C38C C37C 111.2(16) . . ?
O32C C38C C39C 103.6(15) . . ?
C37C C38C C39C 112.5(15) . . ?
O33C C39C C40C 110.0(15) . . ?
O33C C39C C38C 108.6(14) . . ?
C40C C39C C38C 105.3(15) . . ?
O36C C40C C41C 113.6(16) . . ?
O36C C40C C39C 104.5(16) . . ?
C41C C40C C39C 108.6(15) . . ?
O34C C41C C40C 107.9(15) . . ?
O34C C41C C42C 106.4(16) . . ?
C40C C41C C42C 115.4(16) . . ?
O35C C42C C41C 109.9(16) . . ?
C37C O34C C41C 114.9(16) . . ?
C43C O36C C40C 115.5(17) . . ?
O39C C43C O36C 110.4(14) . . ?
O39C C43C C44C 108.2(14) . . ?
O36C C43C C44C 108.7(15) . . ?
O37C C44C C43C 107.2(13) . . ?
O37C C44C C45C 108.9(14) . . ?
C43C C44C C45C 109.2(14) . . ?
O38C C45C C44C 113.0(15) . . ?
O38C C45C C46C 106.3(14) . . ?
C44C C45C C46C 104.2(14) . . ?
O1C C46C C47C 104.3(15) . . ?
O1C C46C C45C 104.0(15) . . ?
C47C C46C C45C 108.5(14) . . ?
O39C C47C C46C 104.5(15) . . ?
O39C C47C C48C 101.8(16) . . ?
C46C C47C C48C 109.9(16) . . ?
O40C C48C C47C 101.9(16) . . ?
C43C O39C C47C 113.6(14) . . ?
C1D O1D C46D 112.2(16) . . ?
O4D C1D O1D 111.8(14) . . ?
O4D C1D C2D 110.5(14) . . ?
O1D C1D C2D 106.3(15) . . ?
O2D C2D C1D 113.0(14) . . ?
O2D C2D C3D 108.6(14) . . ?
C1D C2D C3D 114.6(14) . . ?
O3D C3D C2D 108.3(13) . . ?
O3D C3D C4D 109.7(14) . . ?
C2D C3D C4D 104.2(14) . . ?
O6D C4D C5D 114.1(14) . . ?
O6D C4D C3D 103.4(14) . . ?
C5D C4D C3D 110.3(14) . . ?
O4D C5D C4D 108.3(13) . . ?
O4D C5D C6D 107.3(14) . . ?
C4D C5D C6D 117.9(15) . . ?
O5D C6D C5D 108.5(14) . . ?
C1D O4D C5D 115.5(14) . . ?
C7D O6D C4D 116.3(15) . . ?
O9D C7D O6D 112.1(14) . . ?
O9D C7D C8D 109.4(14) . . ?
O6D C7D C8D 107.6(14) . . ?
O7D C8D C7D 107.4(13) . . ?
O7D C8D C9D 111.2(14) . . ?
C7D C8D C9D 107.4(13) . . ?
O8D C9D C10D 110.9(14) . . ?
O8D C9D C8D 111.5(14) . . ?
C10D C9D C8D 108.1(14) . . ?
O11D C10D C9D 106.2(15) . . ?
O11D C10D C11D 110.7(15) . . ?
C9D C10D C11D 112.5(14) . . ?
O9D C11D C10D 107.2(15) . . ?
O9D C11D C12D 103.7(15) . . ?
C10D C11D C12D 111.0(15) . . ?
O10D C12D C11D 106.8(16) . . ?
C7D O9D C11D 114.2(14) . . ?
C10D O11D C13D 116.0(15) . . ?
O14D C13D O11D 111.6(14) . . ?
O14D C13D C14D 109.0(14) . . ?
O11D C13D C14D 108.7(15) . . ?
O12D C14D C13D 112.9(14) . . ?
O12D C14D C15D 109.5(14) . . ?
C13D C14D C15D 111.0(14) . . ?
O13D C15D C16D 111.0(15) . . ?
O13D C15D C14D 108.4(15) . . ?
C16D C15D C14D 108.2(14) . . ?
O16D C16D C15D 106.0(16) . . ?
O16D C16D C17D 107.2(16) . . ?
C15D C16D C17D 107.8(14) . . ?
O14D C17D C18D 107.9(16) . . ?
O14D C17D C16D 104.0(15) . . ?
C18D C17D C16D 112.0(15) . . ?
O15D C18D C17D 110.4(16) . . ?
C13D O14D C17D 115.4(14) . . ?
C16D O16D C19D 115.2(16) . . ?
O19D C19D O16D 111.2(15) . . ?
O19D C19D C20D 111.3(15) . . ?
O16D C19D C20D 109.4(15) . . ?
O17D C20D C19D 111.7(15) . . ?
O17D C20D C21D 109.4(15) . . ?
C19D C20D C21D 110.6(15) . . ?
O18D C21D C22D 107.7(16) . . ?
O18D C21D C20D 106.1(16) . . ?
C22D C21D C20D 104.5(15) . . ?
O21D C22D C23D 106.2(17) . . ?
O21D C22D C21D 105.4(16) . . ?
C23D C22D C21D 108.1(15) . . ?
O19D C23D C24D 105.5(15) . . ?
O19D C23D C22D 106.1(16) . . ?
C24D C23D C22D 119.2(17) . . ?
O20D C24D C23D 105.4(15) . . ?
C19D O19D C23D 113.3(14) . . ?
C25D O21D C22D 114.9(17) . . ?
O24D C25D O21D 106.7(16) . . ?
O24D C25D C26D 109.1(16) . . ?
O21D C25D C26D 107.3(16) . . ?
O22D C26D C25D 109.0(16) . . ?
O22D C26D C27D 104.0(16) . . ?
C25D C26D C27D 110.6(16) . . ?
O23D C27D C28D 110.5(17) . . ?
O23D C27D C26D 110.0(17) . . ?
C28D C27D C26D 105.9(16) . . ?
O26D C28D C27D 104.1(17) . . ?
O26D C28D C29D 105.1(18) . . ?
C27D C28D C29D 108.6(16) . . ?
O24D C29D C28D 106.8(17) . . ?
O24D C29D C30D 105.8(16) . . ?
C28D C29D C30D 110.1(17) . . ?
O25D C30D C29D 111.1(18) . . ?
C25D O24D C29D 115.4(15) . . ?
C31D O26D C28D 114.9(17) . . ?
O29D C31D O26D 109.2(16) . . ?
O29D C31D C32D 107.7(15) . . ?
O26D C31D C32D 110.3(16) . . ?
O27D C32D C31D 111.2(15) . . ?
O27D C32D C33D 107.2(15) . . ?
C31D C32D C33D 112.0(15) . . ?
O28D C33D C34D 107.6(15) . . ?
O28D C33D C32D 110.2(15) . . ?
C34D C33D C32D 108.9(15) . . ?
O31D C34D C33D 108.7(16) . . ?
O31D C34D C35D 110.8(17) . . ?
C33D C34D C35D 106.6(15) . . ?
O29D C35D C34D 106.1(15) . . ?
O29D C35D C36D 106.7(16) . . ?
C34D C35D C36D 112.3(16) . . ?
O30D C36D C35D 106.5(16) . . ?
C31D O29D C35D 119.0(15) . . ?
C34D O31D C37D 112.3(16) . . ?
O34D C37D O31D 108.3(16) . . ?
O34D C37D C38D 110.2(15) . . ?
O31D C37D C38D 106.9(15) . . ?
O32D C38D C37D 111.2(15) . . ?
O32D C38D C39D 106.1(15) . . ?
C37D C38D C39D 112.8(15) . . ?
O33D C39D C40D 109.1(16) . . ?
O33D C39D C38D 110.0(15) . . ?
C40D C39D C38D 107.0(15) . . ?
C41D C40D O36D 110.4(17) . . ?
C41D C40D C39D 112.5(16) . . ?
O36D C40D C39D 106.0(16) . . ?
O34D C41D C40D 108.3(16) . . ?
O34D C41D C42D 105.6(16) . . ?
C40D C41D C42D 115.4(17) . . ?
O35D C42D C41D 102.6(17) . . ?
C37D O34D C41D 116.2(15) . . ?
C43D O36D C40D 118.5(17) . . ?
O39D C43D O36D 108.6(16) . . ?
O39D C43D C44D 110.0(15) . . ?
O36D C43D C44D 108.3(16) . . ?
O37D C44D C43D 109.4(15) . . ?
O37D C44D C45D 107.5(16) . . ?
C43D C44D C45D 109.5(15) . . ?
O38D C45D C46D 110.1(15) . . ?
O38D C45D C44D 108.0(15) . . ?
C46D C45D C44D 107.2(16) . . ?
O1D C46D C47D 108.6(16) . . ?
O1D C46D C45D 102.9(17) . . ?
C47D C46D C45D 110.7(15) . . ?
O39D C47D C46D 106.5(15) . . ?
O39D C47D C48D 107.0(16) . . ?
C46D C47D C48D 115.5(16) . . ?
O40D C48D C47D 110.5(17) . . ?
C43D O39D C47D 116.3(15) . . ?
C1E O1E C46E 114.1(15) . . ?
O4E C1E O1E 109.1(15) . . ?
O4E C1E C2E 111.0(14) . . ?
O1E C1E C2E 107.0(15) . . ?
O2E C2E C1E 110.8(14) . . ?
O2E C2E C3E 108.5(15) . . ?
C1E C2E C3E 114.1(14) . . ?
O3E C3E C2E 108.5(15) . . ?
O3E C3E C4E 109.2(15) . . ?
C2E C3E C4E 108.7(15) . . ?
O6E C4E C3E 110.3(16) . . ?
O6E C4E C5E 109.3(16) . . ?
C3E C4E C5E 110.7(14) . . ?
O4E C5E C6E 107.2(15) . . ?
O4E C5E C4E 109.3(14) . . ?
C6E C5E C4E 113.3(15) . . ?
O5E C6E C5E 107.1(16) . . ?
C1E O4E C5E 115.6(14) . . ?
C4E O6E C7E 116.8(16) . . ?
O9E C7E O6E 111.4(14) . . ?
O9E C7E C8E 110.1(13) . . ?
O6E C7E C8E 106.4(14) . . ?
O7E C8E C7E 110.3(14) . . ?
O7E C8E C9E 109.9(15) . . ?
C7E C8E C9E 110.2(14) . . ?
O8E C9E C8E 108.4(14) . . ?
O8E C9E C10E 106.1(14) . . ?
C8E C9E C10E 104.2(14) . . ?
O11E C10E C11E 108.8(15) . . ?
O11E C10E C9E 106.2(15) . . ?
C11E C10E C9E 107.9(14) . . ?
O9E C11E C10E 105.6(14) . . ?
O9E C11E C12E 105.3(14) . . ?
C10E C11E C12E 115.1(15) . . ?
O10E C12E C11E 110.7(15) . . ?
C7E O9E C11E 115.2(13) . . ?
C13E O11E C10E 119.1(16) . . ?
O14E C13E O11E 110.5(15) . . ?
O14E C13E C14E 111.1(15) . . ?
O11E C13E C14E 106.9(16) . . ?
O12E C14E C13E 113.1(15) . . ?
O12E C14E C15E 107.4(15) . . ?
C13E C14E C15E 110.6(15) . . ?
O13E C15E C16E 111.9(16) . . ?
O13E C15E C14E 107.3(15) . . ?
C16E C15E C14E 106.4(15) . . ?
O16E C16E C17E 110.5(16) . . ?
O16E C16E C15E 106.4(17) . . ?
C17E C16E C15E 110.7(15) . . ?
O14E C17E C16E 108.4(15) . . ?
O14E C17E C18E 102.6(15) . . ?
C16E C17E C18E 112.6(16) . . ?
O15E C18E C17E 108.3(16) . . ?
C13E O14E C17E 115.7(15) . . ?
C16E O16E C19E 118.0(17) . . ?
O19E C19E O16E 111.8(15) . . ?
O19E C19E C20E 112.7(14) . . ?
O16E C19E C20E 110.6(16) . . ?
O17E C20E C19E 112.7(14) . . ?
O17E C20E C21E 108.5(15) . . ?
C19E C20E C21E 110.5(15) . . ?
O18E C21E C20E 108.9(15) . . ?
O18E C21E C22E 109.4(15) . . ?
C20E C21E C22E 107.7(15) . . ?
O21E C22E C23E 110.3(16) . . ?
O21E C22E C21E 107.2(16) . . ?
C23E C22E C21E 110.5(15) . . ?
O19E C23E C22E 108.6(15) . . ?
O19E C23E C24E 106.8(15) . . ?
C22E C23E C24E 120.0(16) . . ?
O20E C24E C23E 108.1(15) . . ?
C19E O19E C23E 112.8(14) . . ?
C25E O21E C22E 118.9(17) . . ?
O24E C25E O21E 109.3(15) . . ?
O24E C25E C26E 110.7(15) . . ?
O21E C25E C26E 108.8(16) . . ?
O22E C26E C25E 109.9(15) . . ?
O22E C26E C27E 111.6(16) . . ?
C25E C26E C27E 112.9(15) . . ?
O23E C27E C28E 110.6(16) . . ?
O23E C27E C26E 110.8(17) . . ?
C28E C27E C26E 106.2(16) . . ?
O26E C28E C27E 109.4(18) . . ?
O26E C28E C29E 109.6(17) . . ?
C27E C28E C29E 115.5(16) . . ?
O24E C29E C28E 105.6(16) . . ?
O24E C29E C30E 106.4(16) . . ?
C28E C29E C30E 111.5(16) . . ?
O25E C30E C29E 104.7(16) . . ?
C25E O24E C29E 115.1(15) . . ?
C28E O26E C31E 122.8(19) . . ?
O29E C31E O26E 107.5(16) . . ?
O29E C31E C32E 113.8(17) . . ?
O26E C31E C32E 109.4(17) . . ?
O27E C32E C31E 109.0(17) . . ?
O27E C32E C33E 105.2(17) . . ?
C31E C32E C33E 110.3(17) . . ?
O28E C33E C34E 115.9(19) . . ?
O28E C33E C32E 110.2(17) . . ?
C34E C33E C32E 103.3(16) . . ?
C33E C34E C35E 110.8(17) . . ?
C33E C34E O31E 103.0(18) . . ?
C35E C34E O31E 104.6(17) . . ?
O29E C35E C36E 103.5(17) . . ?
O29E C35E C34E 103.2(16) . . ?
C36E C35E C34E 119.4(18) . . ?
O30E C36E C35E 106.5(18) . . ?
C31E O29E C35E 114.1(16) . . ?
C37E O31E C34E 111.1(16) . . ?
O34E C37E O31E 110.2(16) . . ?
O34E C37E C38E 113.1(15) . . ?
O31E C37E C38E 106.9(15) . . ?
O32E C38E C37E 111.9(15) . . ?
O32E C38E C39E 109.6(15) . . ?
C37E C38E C39E 109.9(15) . . ?
O33E C39E C38E 104.9(15) . . ?
O33E C39E C40E 108.9(15) . . ?
C38E C39E C40E 106.5(14) . . ?
O36E C40E C41E 111.9(16) . . ?
O36E C40E C39E 106.0(15) . . ?
C41E C40E C39E 109.9(15) . . ?
O34E C41E C40E 106.6(15) . . ?
O34E C41E C42E 109.9(15) . . ?
C40E C41E C42E 115.4(16) . . ?
O35E C42E C41E 107.5(17) . . ?
C37E O34E C41E 114.2(14) . . ?
C43E O36E C40E 119.9(15) . . ?
O39E C43E O36E 111.9(14) . . ?
O39E C43E C44E 110.3(14) . . ?
O36E C43E C44E 110.2(14) . . ?
O37E C44E C43E 109.4(14) . . ?
O37E C44E C45E 107.3(14) . . ?
C43E C44E C45E 109.9(14) . . ?
O38E C45E C44E 115.7(15) . . ?
O38E C45E C46E 108.9(14) . . ?
C44E C45E C46E 102.7(14) . . ?
O1E C46E C47E 105.2(15) . . ?
O1E C46E C45E 102.7(14) . . ?
C47E C46E C45E 111.7(15) . . ?
O39E C47E C46E 104.7(14) . . ?
O39E C47E C48E 102.1(15) . . ?
C46E C47E C48E 110.3(16) . . ?
O40E C48E C47E 105.5(16) . . ?
C43E O39E C47E 112.2(14) . . ?
C1F O1F C46F 109.9(16) . . ?
O4F C1F O1F 110.6(15) . . ?
O4F C1F C2F 108.3(15) . . ?
O1F C1F C2F 104.7(15) . . ?
O2F C2F C1F 106.1(14) . . ?
O2F C2F C3F 109.4(16) . . ?
C1F C2F C3F 112.4(15) . . ?
O3F C3F C2F 107.4(15) . . ?
O3F C3F C4F 105.9(15) . . ?
C2F C3F C4F 103.8(15) . . ?
C5F C4F O6F 105.2(15) . . ?
C5F C4F C3F 105.3(14) . . ?
O6F C4F C3F 101.3(15) . . ?
O4F C5F C4F 108.2(15) . . ?
O4F C5F C6F 107.8(16) . . ?
C4F C5F C6F 115.6(16) . . ?
O5F C6F C5F 107.2(15) . . ?
C1F O4F C5F 114.8(15) . . ?
C7F O6F C4F 107.2(14) . . ?
O9F C7F O6F 110.2(14) . . ?
O9F C7F C8F 112.7(14) . . ?
O6F C7F C8F 107.4(14) . . ?
O7F C8F C9F 108.9(14) . . ?
O7F C8F C7F 112.4(14) . . ?
C9F C8F C7F 113.2(15) . . ?
O8F C9F C8F 110.7(15) . . ?
O8F C9F C10F 109.5(14) . . ?
C8F C9F C10F 105.3(13) . . ?
O11F C10F C11F 109.0(15) . . ?
O11F C10F C9F 105.3(14) . . ?
C11F C10F C9F 108.0(14) . . ?
O9F C11F C10F 107.9(14) . . ?
O9F C11F C12F 106.5(14) . . ?
C10F C11F C12F 115.2(15) . . ?
O10F C12F C11F 109.1(15) . . ?
C7F O9F C11F 111.1(13) . . ?
C13F O11F C10F 117.7(14) . . ?
O14F C13F O11F 113.4(14) . . ?
O14F C13F C14F 109.4(14) . . ?
O11F C13F C14F 109.3(14) . . ?
O12F C14F C13F 107.6(13) . . ?
O12F C14F C15F 110.9(14) . . ?
C13F C14F C15F 108.2(13) . . ?
O13F C15F C16F 107.1(14) . . ?
O13F C15F C14F 111.0(14) . . ?
C16F C15F C14F 105.2(13) . . ?
O16F C16F C17F 110.0(15) . . ?
O16F C16F C15F 101.2(14) . . ?
C17F C16F C15F 109.8(14) . . ?
O14F C17F C16F 107.0(14) . . ?
O14F C17F C18F 102.8(15) . . ?
C16F C17F C18F 108.4(15) . . ?
O15F C18F C17F 108.8(17) . . ?
C13F O14F C17F 110.7(14) . . ?
C19F O16F C16F 114.2(14) . . ?
O19F C19F O16F 109.9(15) . . ?
O19F C19F C20F 110.8(14) . . ?
O16F C19F C20F 109.8(15) . . ?
O17F C20F C19F 110.6(14) . . ?
O17F C20F C21F 107.9(14) . . ?
C19F C20F C21F 112.7(14) . . ?
O18F C21F C22F 114.4(15) . . ?
O18F C21F C20F 112.2(14) . . ?
C22F C21F C20F 106.8(14) . . ?
C21F C22F O21F 104.9(15) . . ?
C21F C22F C23F 110.6(14) . . ?
O21F C22F C23F 105.9(15) . . ?
O19F C23F C22F 104.8(14) . . ?
O19F C23F C24F 104.5(15) . . ?
C22F C23F C24F 111.7(15) . . ?
O20F C24F C23F 104.9(15) . . ?
C19F O19F C23F 115.1(15) . . ?
C25F O21F C22F 114.9(15) . . ?
O24F C25F O21F 110.8(15) . . ?
O24F C25F C26F 110.8(15) . . ?
O21F C25F C26F 107.2(15) . . ?
O22F C26F C25F 113.7(15) . . ?
O22F C26F C27F 108.8(16) . . ?
C25F C26F C27F 113.2(15) . . ?
O23F C27F C28F 105.8(16) . . ?
O23F C27F C26F 108.8(15) . . ?
C28F C27F C26F 105.3(15) . . ?
O26F C28F C29F 108.9(17) . . ?
O26F C28F C27F 106.5(17) . . ?
C29F C28F C27F 108.8(15) . . ?
O24F C29F C28F 107.1(15) . . ?
O24F C29F C30F 105.8(15) . . ?
C28F C29F C30F 115.4(17) . . ?
O25F C30F C29F 111.8(16) . . ?
C25F O24F C29F 117.6(15) . . ?
C28F O26F C31F 116.8(18) . . ?
O29F C31F O26F 107.7(17) . . ?
O29F C31F C32F 109.5(17) . . ?
O26F C31F C32F 106.2(17) . . ?
O27F C32F C31F 111.4(17) . . ?
O27F C32F C33F 106.2(17) . . ?
C31F C32F C33F 113.2(17) . . ?
O28F C33F C34F 109.0(19) . . ?
O28F C33F C32F 107.0(18) . . ?
C34F C33F C32F 103.8(17) . . ?
O31F C34F C33F 103.5(19) . . ?
O31F C34F C35F 109.6(19) . . ?
C33F C34F C35F 111.4(17) . . ?
O29F C35F C34F 107.9(17) . . ?
O29F C35F C36F 102.6(18) . . ?
C34F C35F C36F 111.2(18) . . ?
O30F C36F C35F 105.6(18) . . ?
C31F O29F C35F 115.0(17) . . ?
C37F O31F C34F 116.8(19) . . ?
O34F C37F O31F 107.3(17) . . ?
O34F C37F C38F 112.4(17) . . ?
O31F C37F C38F 110.2(18) . . ?
O32F C38F C37F 111.2(16) . . ?
O32F C38F C39F 106.9(17) . . ?
C37F C38F C39F 110.6(16) . . ?
O33F C39F C40F 109.9(18) . . ?
O33F C39F C38F 104.4(16) . . ?
C40F C39F C38F 106.8(17) . . ?
O36F C40F C39F 105.1(19) . . ?
O36F C40F C41F 110.4(19) . . ?
C39F C40F C41F 110.4(17) . . ?
O34F C41F C40F 105.8(17) . . ?
O34F C41F C42F 104.3(17) . . ?
C40F C41F C42F 115.3(18) . . ?
O35F C42F C41F 105.1(18) . . ?
C37F O34F C41F 113.6(17) . . ?
C40F O36F C43F 115.5(19) . . ?
O39F C43F O36F 110.6(16) . . ?
O39F C43F C44F 112.4(16) . . ?
O36F C43F C44F 109.4(16) . . ?
O37F C44F C43F 108.7(15) . . ?
O37F C44F C45F 108.1(16) . . ?
C43F C44F C45F 111.0(16) . . ?
O38F C45F C46F 110.7(17) . . ?
O38F C45F C44F 108.1(17) . . ?
C46F C45F C44F 107.6(16) . . ?
O1F C46F C47F 111.4(19) . . ?
O1F C46F C45F 96.7(17) . . ?
C47F C46F C45F 109.9(16) . . ?
O39F C47F C46F 105.1(17) . . ?
O39F C47F C48F 105.6(17) . . ?
C46F C47F C48F 119.9(17) . . ?
O40F C48F C47F 103.3(17) . . ?
C43F O39F C47F 115.0(16) . . ?
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
Au1 S4 2.274(6) . ?
Au1 S1 2.295(5) . ?
Au1 Au2 2.9594(16) . ?
Au1 Au3 3.0906(16) . ?
Au2 S5 2.271(5) . ?
Au2 S2 2.276(5) . ?
Au2 Au3 2.9586(17) . ?
Au3 S3 2.256(6) . ?
Au3 S6 2.273(5) . ?
S1 C1 1.82(2) . ?
S1 Co1 2.229(7) . ?
S2 C6 1.87(2) . ?
S2 Co1 2.270(6) . ?
S3 C11 1.93(2) . ?
S3 Co1 2.243(6) . ?
Co1 N3 1.986(17) . ?
Co1 N1 2.006(16) . ?
Co1 N2 2.035(18) . ?
C1 C3 1.51(3) . ?
C1 C4 1.52(3) . ?
C1 C2 1.59(3) . ?
C4 N1 1.48(3) . ?
C4 C5 1.62(3) . ?
C5 O2 1.25(2) . ?
C5 O1 1.25(2) . ?
N2 C9 1.60(3) . ?
N3 C14 1.46(3) . ?
C6 C9 1.49(3) . ?
C6 C8 1.49(3) . ?
C6 C7 1.53(3) . ?
C9 C10 1.64(3) . ?
C10 O4 1.21(3) . ?
C10 O3 1.21(3) . ?
C11 C12 1.44(3) . ?
C11 C13 1.44(3) . ?
C11 C14 1.59(3) . ?
C14 C15 1.57(3) . ?
C15 O6 1.22(3) . ?
C15 O5 1.25(3) . ?
O6 Na8 2.72(2) . ?
S4 C16 1.90(2) . ?
S4 Co2 2.259(6) . ?
S5 C21 1.90(2) . ?
S5 Co2 2.268(6) . ?
S6 C26 1.77(2) . ?
S6 Co2 2.243(7) . ?
Co2 N4 1.914(18) . ?
Co2 N5 2.014(17) . ?
Co2 N6 2.056(17) . ?
C16 C17 1.48(3) . ?
C16 C18 1.52(3) . ?
C16 C19 1.59(3) . ?
C19 N4 1.47(3) . ?
C19 C20 1.61(3) . ?
C20 O7 1.21(3) . ?
C20 O8 1.37(3) . ?
O7 Na5 2.67(3) . ?
O8 Na2 2.66(2) . ?
N5 C24 1.54(3) . ?
N6 C29 1.44(3) . ?
C21 C22 1.46(3) . ?
C21 C23 1.48(3) . ?
C21 C24 1.59(3) . ?
C24 C25 1.54(3) . ?
C25 O10 1.18(2) . ?
C25 O9 1.27(3) . ?
C26 C28 1.49(3) . ?
C26 C29 1.57(3) . ?
C26 C27 1.59(3) . ?
C29 C30 1.65(3) . ?
C30 O12 1.25(3) . ?
C30 O11 1.30(3) . ?
Au4 S10 2.258(7) . ?
Au4 S7 2.270(6) . ?
Au4 Au5 2.9571(18) . ?
Au4 Au6 3.1071(12) . ?
Au5 S11 2.294(6) . ?
Au5 S8 2.317(6) . ?
Au5 Au6 2.9559(15) . ?
Au6 S12 2.266(6) . ?
Au6 S9 2.274(6) . ?
S7 C31 1.93(2) . ?
S7 Co3 2.250(7) . ?
S8 C36 1.85(2) . ?
S8 Co3 2.261(6) . ?
S9 C41 1.85(2) . ?
S9 Co3 2.251(6) . ?
S10 C46 1.90(2) . ?
S10 Co4 2.235(6) . ?
S11 C51 1.78(2) . ?
S11 Co4 2.240(7) . ?
S12 C56 1.81(2) . ?
S12 Co4 2.236(7) . ?
Co3 N8 1.953(18) . ?
Co3 N7 2.000(16) . ?
Co3 N9 2.092(18) . ?
N7 C34 1.49(3) . ?
N8 C44 1.45(3) . ?
N9 C39 1.45(3) . ?
C31 C33 1.44(3) . ?
C31 C32 1.47(3) . ?
C31 C34 1.64(3) . ?
C34 C35 1.51(3) . ?
C35 O13 1.21(3) . ?
C35 O14 1.27(3) . ?
C36 C37 1.45(3) . ?
C36 C39 1.49(3) . ?
C36 C38 1.57(3) . ?
C39 C40 1.58(3) . ?
C40 O15 1.19(2) . ?
C40 O16 1.31(3) . ?
C41 C42 1.51(3) . ?
C41 C44 1.55(3) . ?
C41 C43 1.61(3) . ?
C44 C45 1.65(3) . ?
C45 O18 1.15(3) . ?
C45 O17 1.36(3) . ?
O19 C50 1.22(3) . ?
O20 C50 1.23(2) . ?
O20 Na3 2.71(2) . ?
O18 Na9 2.71(2) . ?
Co4 N10 1.978(17) . ?
Co4 N12 2.030(16) . ?
Co4 N11 2.038(18) . ?
N10 C49 1.41(2) . ?
N11 C54 1.40(3) . ?
N12 C59 1.39(3) . ?
C46 C47 1.53(3) . ?
C46 C49 1.54(3) . ?
C46 C48 1.55(3) . ?
C49 C50 1.63(3) . ?
C51 C53 1.49(3) . ?
C51 C54 1.54(3) . ?
C51 C52 1.57(3) . ?
C54 C55 1.62(3) . ?
C55 O21 1.22(3) . ?
C55 O22 1.32(3) . ?
O22 Na6 2.74(2) . ?
C56 C57 1.45(3) . ?
C56 C59 1.59(3) . ?
C56 C58 1.62(3) . ?
C59 C60 1.62(3) . ?
C60 O23 1.28(3) . ?
C60 O24 1.28(3) . ?
Au7 S13 2.277(5) . ?
Au7 S16 2.282(6) . ?
Au7 Au8 2.9548(18) . ?
Au7 Au9 3.0811(15) . ?
Au8 S14 2.288(6) . ?
Au8 S17 2.305(6) . ?
Au8 Au9 2.9527(16) . ?
Au9 S15 2.271(6) . ?
Au9 S18 2.282(6) . ?
S13 C61 1.91(2) . ?
S13 Co5 2.254(7) . ?
S14 C66 1.84(2) . ?
S14 Co5 2.244(6) . ?
S15 C71 1.87(2) . ?
S15 Co5 2.262(6) . ?
S16 C76 1.89(2) . ?
S16 Co6 2.248(6) . ?
S17 C81 1.81(2) . ?
S17 Co6 2.248(6) . ?
S18 C86 1.89(2) . ?
S18 Co6 2.259(7) . ?
Co5 N15 1.971(19) . ?
Co5 N14 1.998(16) . ?
Co5 N13 1.999(16) . ?
N13 C64 1.41(3) . ?
N14 C69 1.50(3) . ?
N15 C74 1.51(3) . ?
C61 C64 1.50(3) . ?
C61 C62 1.55(3) . ?
C61 C63 1.59(3) . ?
C64 C65 1.57(3) . ?
C65 O26 1.24(3) . ?
C65 O25 1.25(3) . ?
O25 Na10 2.64(2) . ?
C66 C68 1.50(3) . ?
C66 C67 1.50(3) . ?
C66 C69 1.56(3) . ?
C69 C70 1.57(3) . ?
C70 O27 1.28(3) . ?
C70 O28 1.30(3) . ?
C71 C72 1.47(3) . ?
C71 C73 1.51(3) . ?
C71 C74 1.53(3) . ?
C74 C75 1.50(3) . ?
C75 O29 1.28(3) . ?
C75 O30 1.32(2) . ?
Co6 N18 1.961(16) . ?
Co6 N16 2.036(19) . ?
Co6 N17 2.037(16) . ?
N16 C79 1.43(3) . ?
N17 C84 1.46(2) . ?
N18 C89 1.50(3) . ?
C76 C77 1.52(3) . ?
C76 C78 1.55(3) . ?
C76 C79 1.56(3) . ?
C79 C80 1.60(3) . ?
C80 O32 1.22(2) . ?
C80 O31 1.25(3) . ?
C81 C84 1.44(3) . ?
C81 C83 1.55(3) . ?
C81 C82 1.67(3) . ?
C84 C85 1.58(3) . ?
C85 O33 1.16(3) . ?
C85 O34 1.29(2) . ?
C86 C88 1.44(3) . ?
C86 C89 1.57(3) . ?
C86 C87 1.60(3) . ?
C89 C90 1.52(3) . ?
C90 O35 1.22(3) . ?
C90 O36 1.27(3) . ?
O35 Na7 2.71(2) . ?
O36 Na4 2.81(2) . ?
Na1 O40 2.21(3) . ?
Na1 O37 2.23(2) . ?
Na1 O42 2.26(2) . ?
Na1 O38 2.27(3) . ?
Na1 O39 2.28(2) . ?
Na1 O41 2.29(2) . ?
Na1 Na2 3.869(18) . ?
Na1 Na4 3.97(2) . ?
Na1 Na3 3.97(2) . ?
O37 Na2 2.68(2) . ?
O38 Na3 2.77(2) . ?
O39 Na4 2.64(2) . ?
Na2 O43 2.92(3) . ?
Na4 O46 2.89(3) . ?
Na5 O47 2.47(4) . ?
Na5 O49 2.72(3) . ?
Na5 O48 2.79(4) . ?
Na6 O51 2.69(2) . ?
Na6 O50 2.74(3) . ?
O52 Na7 2.66(3) . ?
Na7 O53 2.35(4) . ?
Na7 O54 2.76(3) . ?
Na8 O56 2.57(3) . ?
Na8 O55 2.67(3) . ?
Na8 O57 2.87(4) . ?
Na9 O60 2.75(2) . ?
Na9 O58 2.76(2) . ?
Na9 O59 2.82(3) . ?
Na10 O61 2.64(3) . ?
Na10 O62 2.71(2) . ?
Na10 O63 2.72(3) 3_455 ?
O1A C46A 1.41(2) . ?
O1A C1A 1.457(16) . ?
C1A O4A 1.384(15) . ?
C1A C2A 1.477(16) . ?
C2A O2A 1.461(16) . ?
C2A C3A 1.533(16) . ?
C3A O3A 1.430(16) . ?
C3A C4A 1.536(17) . ?
C4A O6A 1.46(2) . ?
C4A C5A 1.547(17) . ?
C5A O4A 1.455(16) . ?
C5A C6A 1.542(17) . ?
C6A O5A 1.438(17) . ?
O6A C7A 1.432(16) . ?
C7A O9A 1.433(10) . ?
C7A C8A 1.516(11) . ?
C8A O7A 1.452(16) . ?
C8A C9A 1.539(11) . ?
C9A O8A 1.447(16) . ?
C9A C10A 1.541(12) . ?
C10A O11A 1.42(2) . ?
C10A C11A 1.546(11) . ?
C11A O9A 1.454(10) . ?
C11A C12A 1.500(16) . ?
C12A O10A 1.436(17) . ?
O11A C13A 1.468(17) . ?
C13A O14A 1.391(16) . ?
C13A C14A 1.486(17) . ?
C14A O12A 1.461(17) . ?
C14A C15A 1.561(18) . ?
C15A O13A 1.466(17) . ?
C15A C16A 1.513(17) . ?
C16A O16A 1.47(3) . ?
C16A C17A 1.514(17) . ?
C17A O14A 1.451(17) . ?
C17A C18A 1.531(17) . ?
C18A O15A 1.432(17) . ?
O16A C19A 1.454(17) . ?
C19A O19A 1.419(16) . ?
C19A C20A 1.505(16) . ?
C20A O17A 1.452(16) . ?
C20A C21A 1.523(17) . ?
C21A O18A 1.446(16) . ?
C21A C22A 1.518(17) . ?
C22A O21A 1.39(3) . ?
C22A C23A 1.527(17) . ?
C23A O19A 1.464(17) . ?
C23A C24A 1.567(17) . ?
C24A O20A 1.427(17) . ?
O21A C25A 1.440(16) . ?
C25A O24A 1.397(15) . ?
C25A C26A 1.518(16) . ?
C26A O22A 1.465(16) . ?
C26A C27A 1.557(17) . ?
C27A O23A 1.412(16) . ?
C27A C28A 1.523(17) . ?
C28A O26A 1.39(2) . ?
C28A C29A 1.496(17) . ?
C29A O24A 1.458(16) . ?
C29A C30A 1.529(16) . ?
C30A O25A 1.461(16) . ?
O26A C31A 1.450(17) . ?
C31A O29A 1.384(15) . ?
C31A C32A 1.496(16) . ?
C32A O27A 1.455(16) . ?
C32A C33A 1.577(17) . ?
C33A O28A 1.433(17) . ?
C33A C34A 1.552(17) . ?
C34A C35A 1.538(17) . ?
C34A O31A 1.54(3) . ?
C35A O29A 1.449(16) . ?
C35A C36A 1.536(16) . ?
C36A O30A 1.430(17) . ?
O31A C37A 1.449(17) . ?
C37A O34A 1.391(15) . ?
C37A C38A 1.504(16) . ?
C38A O32A 1.441(16) . ?
C38A C39A 1.557(17) . ?
C39A O33A 1.458(16) . ?
C39A C40A 1.562(17) . ?
C40A C41A 1.528(17) . ?
C40A O36A 1.53(3) . ?
C41A O34A 1.448(17) . ?
C41A C42A 1.523(16) . ?
C42A O35A 1.436(17) . ?
O36A C43A 1.436(16) . ?
C43A O39A 1.387(15) . ?
C43A C44A 1.518(16) . ?
C44A O37A 1.473(15) . ?
C44A C45A 1.527(16) . ?
C45A O38A 1.480(15) . ?
C45A C46A 1.534(16) . ?
C46A C47A 1.523(16) . ?
C47A O39A 1.468(16) . ?
C47A C48A 1.530(16) . ?
C48A O40A 1.465(17) . ?
O1B C1B 1.441(16) . ?
O1B C46B 1.54(2) . ?
C1B O4B 1.392(15) . ?
C1B C2B 1.506(16) . ?
C2B O2B 1.425(15) . ?
C2B C3B 1.525(17) . ?
C3B O3B 1.430(15) . ?
C3B C4B 1.519(16) . ?
C4B O6B 1.44(2) . ?
C4B C5B 1.542(16) . ?
C5B O4B 1.454(16) . ?
C5B C6B 1.530(16) . ?
C6B O5B 1.415(17) . ?
O6B C7B 1.462(16) . ?
C7B O9B 1.403(15) . ?
C7B C8B 1.485(16) . ?
C8B O7B 1.461(16) . ?
C8B C9B 1.532(17) . ?
C9B O8B 1.451(16) . ?
C9B C10B 1.541(17) . ?
C10B O11B 1.45(3) . ?
C10B C11B 1.515(17) . ?
C11B O9B 1.433(17) . ?
C11B C12B 1.538(17) . ?
C12B O10B 1.397(18) . ?
O11B C13B 1.453(16) . ?
C13B O14B 1.406(15) . ?
C13B C14B 1.497(16) . ?
C14B O12B 1.499(16) . ?
C14B C15B 1.522(17) . ?
C15B O13B 1.439(16) . ?
C15B C16B 1.500(17) . ?
C16B O16B 1.50(3) . ?
C16B C17B 1.504(17) . ?
C17B O14B 1.464(16) . ?
C17B C18B 1.551(17) . ?
C18B O15B 1.442(16) . ?
O16B C19B 1.439(17) . ?
C19B O19B 1.376(16) . ?
C19B C20B 1.497(17) . ?
C20B O17B 1.458(17) . ?
C20B C21B 1.558(17) . ?
C21B O18B 1.458(17) . ?
C21B C22B 1.516(18) . ?
C22B C23B 1.526(18) . ?
C22B O21B 1.54(3) . ?
C23B O19B 1.462(17) . ?
C23B C24B 1.569(17) . ?
C24B O20B 1.437(18) . ?
O21B C25B 1.460(18) . ?
C25B O24B 1.389(16) . ?
C25B C26B 1.498(17) . ?
C26B O22B 1.449(17) . ?
C26B C27B 1.552(18) . ?
C27B O23B 1.448(17) . ?
C27B C28B 1.510(17) . ?
C28B O26B 1.48(3) . ?
C28B C29B 1.506(18) . ?
C29B O24B 1.462(18) . ?
C29B C30B 1.536(18) . ?
C30B O25B 1.444(17) . ?
O26B C31B 1.457(17) . ?
C31B O29B 1.409(16) . ?
C31B C32B 1.488(17) . ?
C32B O27B 1.477(16) . ?
C32B C33B 1.524(18) . ?
C33B O28B 1.442(17) . ?
C33B C34B 1.514(17) . ?
C34B O31B 1.43(3) . ?
C34B C35B 1.505(17) . ?
C35B O29B 1.459(17) . ?
C35B C36B 1.543(17) . ?
C36B O30B 1.419(18) . ?
O31B C37B 1.460(17) . ?
C37B O34B 1.388(15) . ?
C37B C38B 1.500(17) . ?
C38B O32B 1.460(16) . ?
C38B C39B 1.524(17) . ?
C39B O33B 1.434(17) . ?
C39B C40B 1.534(17) . ?
C40B O36B 1.43(3) . ?
C40B C41B 1.509(17) . ?
C41B O34B 1.448(16) . ?
C41B C42B 1.517(16) . ?
C42B O35B 1.451(17) . ?
O36B C43B 1.448(17) . ?
C43B O39B 1.403(16) . ?
C43B C44B 1.503(17) . ?
C44B O37B 1.451(16) . ?
C44B C45B 1.559(17) . ?
C45B O38B 1.439(16) . ?
C45B C46B 1.543(17) . ?
C46B C47B 1.527(17) . ?
C47B O39B 1.454(16) . ?
C47B C48B 1.532(17) . ?
C48B O40B 1.448(18) . ?
O1C C1C 1.426(15) . ?
O1C C46C 1.48(2) . ?
C1C O4C 1.368(15) . ?
C1C C2C 1.488(16) . ?
C2C O2C 1.462(15) . ?
C2C C3C 1.531(16) . ?
C3C O3C 1.440(16) . ?
C3C C4C 1.508(16) . ?
C4C O6C 1.46(2) . ?
C4C C5C 1.510(17) . ?
C5C O4C 1.448(16) . ?
C5C C6C 1.531(16) . ?
C6C O5C 1.444(17) . ?
O6C C7C 1.430(16) . ?
C7C O9C 1.411(15) . ?
C7C C8C 1.492(16) . ?
C8C O7C 1.458(15) . ?
C8C C9C 1.537(17) . ?
C9C O8C 1.441(17) . ?
C9C C10C 1.529(17) . ?
C10C C11C 1.527(17) . ?
C10C O11C 1.54(3) . ?
C11C O9C 1.436(16) . ?
C11C C12C 1.547(16) . ?
C12C O10C 1.409(16) . ?
O11C C13C 1.466(17) . ?
C13C O14C 1.383(16) . ?
C13C C14C 1.514(17) . ?
C14C O12C 1.462(16) . ?
C14C C15C 1.546(17) . ?
C15C O13C 1.456(17) . ?
C15C C16C 1.528(17) . ?
C16C O16C 1.45(3) . ?
C16C C17C 1.538(17) . ?
C17C O14C 1.441(17) . ?
C17C C18C 1.557(17) . ?
C18C O15C 1.445(17) . ?
O16C C19C 1.446(17) . ?
C19C O19C 1.383(17) . ?
C19C C20C 1.507(16) . ?
C20C O17C 1.457(16) . ?
C20C C21C 1.533(17) . ?
C21C O18C 1.462(16) . ?
C21C C22C 1.530(17) . ?
C22C O21C 1.51(3) . ?
C22C C23C 1.530(17) . ?
C23C O19C 1.444(17) . ?
C23C C24C 1.549(17) . ?
C24C O20C 1.442(18) . ?
O21C C25C 1.429(17) . ?
C25C O24C 1.400(16) . ?
C25C C26C 1.480(17) . ?
C26C O22C 1.461(17) . ?
C26C C27C 1.552(17) . ?
C27C O23C 1.421(16) . ?
C27C C28C 1.529(18) . ?
C28C O26C 1.49(3) . ?
C28C C29C 1.522(17) . ?
C29C O24C 1.463(17) . ?
C29C C30C 1.555(17) . ?
C30C O25C 1.438(18) . ?
O26C C31C 1.439(18) . ?
C31C O29C 1.391(16) . ?
C31C C32C 1.481(17) . ?
C32C O27C 1.457(17) . ?
C32C C33C 1.537(18) . ?
C33C O28C 1.427(17) . ?
C33C C34C 1.548(18) . ?
C34C C35C 1.520(17) . ?
C34C O31C 1.55(3) . ?
C35C O29C 1.474(17) . ?
C35C C36C 1.540(18) . ?
C36C O30C 1.461(18) . ?
O31C C37C 1.463(17) . ?
C37C O34C 1.387(16) . ?
C37C C38C 1.489(17) . ?
C38C O32C 1.447(17) . ?
C38C C39C 1.550(17) . ?
C39C O33C 1.449(16) . ?
C39C C40C 1.531(17) . ?
C40C O36C 1.47(2) . ?
C40C C41C 1.514(17) . ?
C41C O34C 1.449(16) . ?
C41C C42C 1.535(17) . ?
C42C O35C 1.417(17) . ?
O36C C43C 1.437(16) . ?
C43C O39C 1.390(15) . ?
C43C C44C 1.509(16) . ?
C44C O37C 1.461(15) . ?
C44C C45C 1.520(16) . ?
C45C O38C 1.429(16) . ?
C45C C46C 1.543(16) . ?
C46C C47C 1.535(17) . ?
C47C O39C 1.462(16) . ?
C47C C48C 1.557(17) . ?
C48C O40C 1.470(17) . ?
O1D C1D 1.444(16) . ?
O1D C46D 1.48(3) . ?
C1D O4D 1.402(15) . ?
C1D C2D 1.500(16) . ?
C2D O2D 1.452(15) . ?
C2D C3D 1.536(16) . ?
C3D O3D 1.451(15) . ?
C3D C4D 1.550(16) . ?
C4D O6D 1.46(2) . ?
C4D C5D 1.509(16) . ?
C5D O4D 1.465(15) . ?
C5D C6D 1.516(16) . ?
C6D O5D 1.421(16) . ?
O6D C7D 1.437(16) . ?
C7D O9D 1.390(15) . ?
C7D C8D 1.519(16) . ?
C8D O7D 1.457(15) . ?
C8D C9D 1.540(16) . ?
C9D O8D 1.435(15) . ?
C9D C10D 1.521(16) . ?
C10D O11D 1.43(2) . ?
C10D C11D 1.524(17) . ?
C11D O9D 1.446(16) . ?
C11D C12D 1.543(17) . ?
C12D O10D 1.430(17) . ?
O11D C13D 1.440(16) . ?
C13D O14D 1.398(15) . ?
C13D C14D 1.485(16) . ?
C14D O12D 1.478(15) . ?
C14D C15D 1.534(17) . ?
C15D O13D 1.436(16) . ?
C15D C16D 1.518(16) . ?
C16D O16D 1.42(2) . ?
C16D C17D 1.534(17) . ?
C17D O14D 1.434(16) . ?
C17D C18D 1.532(16) . ?
C18D O15D 1.431(16) . ?
O16D C19D 1.449(16) . ?
C19D O19D 1.410(15) . ?
C19D C20D 1.497(16) . ?
C20D O17D 1.444(15) . ?
C20D C21D 1.554(17) . ?
C21D O18D 1.456(17) . ?
C21D C22D 1.554(17) . ?
C22D O21D 1.49(3) . ?
C22D C23D 1.518(17) . ?
C23D O19D 1.444(16) . ?
C23D C24D 1.515(16) . ?
C24D O20D 1.458(16) . ?
O21D C25D 1.443(17) . ?
C25D O24D 1.400(16) . ?
C25D C26D 1.512(17) . ?
C26D O22D 1.471(17) . ?
C26D C27D 1.543(17) . ?
C27D O23D 1.442(17) . ?
C27D C28D 1.513(17) . ?
C28D O26D 1.47(3) . ?
C28D C29D 1.534(17) . ?
C29D O24D 1.467(17) . ?
C29D C30D 1.561(17) . ?
C30D O25D 1.431(17) . ?
O26D C31D 1.433(16) . ?
C31D O29D 1.394(16) . ?
C31D C32D 1.484(16) . ?
C32D O27D 1.447(16) . ?
C32D C33D 1.543(17) . ?
C33D O28D 1.443(16) . ?
C33D C34D 1.520(17) . ?
C34D O31D 1.43(2) . ?
C34D C35D 1.538(17) . ?
C35D O29D 1.456(16) . ?
C35D C36D 1.550(17) . ?
C36D O30D 1.475(17) . ?
O31D C37D 1.456(17) . ?
C37D O34D 1.396(16) . ?
C37D C38D 1.513(16) . ?
C38D O32D 1.440(16) . ?
C38D C39D 1.537(17) . ?
C39D O33D 1.434(16) . ?
C39D C40D 1.522(17) . ?
C40D C41D 1.497(17) . ?
C40D O36D 1.51(3) . ?
C41D O34D 1.451(16) . ?
C41D C42D 1.543(17) . ?
C42D O35D 1.445(17) . ?
O36D C43D 1.447(17) . ?
C43D O39D 1.419(16) . ?
C43D C44D 1.508(16) . ?
C44D O37D 1.479(16) . ?
C44D C45D 1.539(17) . ?
C45D O38D 1.470(16) . ?
C45D C46D 1.526(17) . ?
C46D C47D 1.518(17) . ?
C47D O39D 1.452(16) . ?
C47D C48D 1.538(17) . ?
C48D O40D 1.448(17) . ?
O1E C1E 1.453(16) . ?
O1E C46E 1.51(2) . ?
C1E O4E 1.373(15) . ?
C1E C2E 1.509(16) . ?
C2E O2E 1.490(16) . ?
C2E C3E 1.518(17) . ?
C3E O3E 1.452(15) . ?
C3E C4E 1.528(17) . ?
C4E O6E 1.37(2) . ?
C4E C5E 1.536(16) . ?
C5E O4E 1.463(16) . ?
C5E C6E 1.522(17) . ?
C6E O5E 1.468(16) . ?
O6E C7E 1.448(15) . ?
C7E O9E 1.415(15) . ?
C7E C8E 1.509(16) . ?
C8E O7E 1.463(16) . ?
C8E C9E 1.532(16) . ?
C9E O8E 1.483(16) . ?
C9E C10E 1.548(17) . ?
C10E O11E 1.48(2) . ?
C10E C11E 1.533(16) . ?
C11E O9E 1.442(15) . ?
C11E C12E 1.543(16) . ?
C12E O10E 1.435(16) . ?
O11E C13E 1.440(16) . ?
C13E O14E 1.392(16) . ?
C13E C14E 1.489(16) . ?
C14E O12E 1.466(16) . ?
C14E C15E 1.557(17) . ?
C15E O13E 1.461(16) . ?
C15E C16E 1.539(17) . ?
C16E O16E 1.39(2) . ?
C16E C17E 1.521(17) . ?
C17E O14E 1.465(16) . ?
C17E C18E 1.549(17) . ?
C18E O15E 1.445(17) . ?
O16E C19E 1.434(16) . ?
C19E O19E 1.407(15) . ?
C19E C20E 1.491(16) . ?
C20E O17E 1.459(16) . ?
C20E C21E 1.528(17) . ?
C21E O18E 1.432(16) . ?
C21E C22E 1.534(17) . ?
C22E O21E 1.44(2) . ?
C22E C23E 1.496(17) . ?
C23E O19E 1.472(16) . ?
C23E C24E 1.506(16) . ?
C24E O20E 1.451(17) . ?
O21E C25E 1.441(16) . ?
C25E O24E 1.399(15) . ?
C25E C26E 1.501(17) . ?
C26E O22E 1.437(16) . ?
C26E C27E 1.534(17) . ?
C27E O23E 1.427(16) . ?
C27E C28E 1.491(17) . ?
C28E O26E 1.43(3) . ?
C28E C29E 1.522(17) . ?
C29E O24E 1.456(16) . ?
C29E C30E 1.533(17) . ?
C30E O25E 1.465(17) . ?
O26E C31E 1.470(17) . ?
C31E O29E 1.373(16) . ?
C31E C32E 1.489(17) . ?
C32E O27E 1.486(17) . ?
C32E C33E 1.566(18) . ?
C33E O28E 1.444(17) . ?
C33E C34E 1.530(17) . ?
C34E C35E 1.535(17) . ?
C34E O31E 1.57(3) . ?
C35E O29E 1.486(17) . ?
C35E C36E 1.534(17) . ?
C36E O30E 1.458(18) . ?
O31E C37E 1.440(16) . ?
C37E O34E 1.401(16) . ?
C37E C38E 1.506(16) . ?
C38E O32E 1.452(16) . ?
C38E C39E 1.539(17) . ?
C39E O33E 1.439(16) . ?
C39E C40E 1.544(17) . ?
C40E O36E 1.46(2) . ?
C40E C41E 1.527(17) . ?
C41E O34E 1.442(16) . ?
C41E C42E 1.530(17) . ?
C42E O35E 1.435(17) . ?
O36E C43E 1.442(16) . ?
C43E O39E 1.405(15) . ?
C43E C44E 1.494(16) . ?
C44E O37E 1.464(16) . ?
C44E C45E 1.504(16) . ?
C45E O38E 1.444(15) . ?
C45E C46E 1.547(17) . ?
C46E C47E 1.524(17) . ?
C47E O39E 1.453(16) . ?
C47E C48E 1.540(17) . ?
C48E O40E 1.455(17) . ?
O1F C1F 1.442(16) . ?
O1F C46F 1.51(3) . ?
C1F O4F 1.413(16) . ?
C1F C2F 1.517(17) . ?
C2F O2F 1.463(16) . ?
C2F C3F 1.549(17) . ?
C3F O3F 1.449(16) . ?
C3F C4F 1.569(17) . ?
C4F C5F 1.532(17) . ?
C4F O6F 1.55(3) . ?
C5F O4F 1.457(16) . ?
C5F C6F 1.541(16) . ?
C6F O5F 1.459(16) . ?
O6F C7F 1.434(16) . ?
C7F O9F 1.395(15) . ?
C7F C8F 1.513(16) . ?
C8F O7F 1.435(16) . ?
C8F C9F 1.513(16) . ?
C9F O8F 1.437(16) . ?
C9F C10F 1.552(16) . ?
C10F O11F 1.45(2) . ?
C10F C11F 1.519(17) . ?
C11F O9F 1.471(15) . ?
C11F C12F 1.535(16) . ?
C12F O10F 1.431(16) . ?
O11F C13F 1.432(16) . ?
C13F O14F 1.389(15) . ?
C13F C14F 1.503(16) . ?
C14F O12F 1.461(15) . ?
C14F C15F 1.548(16) . ?
C15F O13F 1.448(15) . ?
C15F C16F 1.542(17) . ?
C16F O16F 1.46(2) . ?
C16F C17F 1.532(16) . ?
C17F O14F 1.464(16) . ?
C17F C18F 1.542(17) . ?
C18F O15F 1.418(17) . ?
O16F C19F 1.442(16) . ?
C19F O19F 1.388(15) . ?
C19F C20F 1.476(16) . ?
C20F O17F 1.469(16) . ?
C20F C21F 1.542(16) . ?
C21F O18F 1.429(15) . ?
C21F C22F 1.510(16) . ?
C22F O21F 1.51(2) . ?
C22F C23F 1.518(16) . ?
C23F O19F 1.456(16) . ?
C23F C24F 1.561(17) . ?
C24F O20F 1.443(16) . ?
O21F C25F 1.447(16) . ?
C25F O24F 1.378(16) . ?
C25F C26F 1.479(16) . ?
C26F O22F 1.458(16) . ?
C26F C27F 1.543(17) . ?
C27F O23F 1.450(16) . ?
C27F C28F 1.536(17) . ?
C28F O26F 1.42(3) . ?
C28F C29F 1.516(17) . ?
C29F O24F 1.437(16) . ?
C29F C30F 1.525(16) . ?
C30F O25F 1.447(16) . ?
O26F C31F 1.469(17) . ?
C31F O29F 1.390(17) . ?
C31F C32F 1.487(17) . ?
C32F O27F 1.473(17) . ?
C32F C33F 1.549(18) . ?
C33F O28F 1.462(17) . ?
C33F C34F 1.522(18) . ?
C34F O31F 1.48(3) . ?
C34F C35F 1.524(17) . ?
C35F O29F 1.476(17) . ?
C35F C36F 1.552(18) . ?
C36F O30F 1.441(18) . ?
O31F C37F 1.416(17) . ?
C37F O34F 1.375(16) . ?
C37F C38F 1.514(17) . ?
C38F O32F 1.446(17) . ?
C38F C39F 1.540(17) . ?
C39F O33F 1.447(17) . ?
C39F C40F 1.529(18) . ?
C40F O36F 1.43(3) . ?
C40F C41F 1.532(18) . ?
C41F O34F 1.483(17) . ?
C41F C42F 1.550(17) . ?
C42F O35F 1.437(18) . ?
O36F C43F 1.477(17) . ?
C43F O39F 1.379(16) . ?
C43F C44F 1.491(17) . ?
C44F O37F 1.483(16) . ?
C44F C45F 1.541(17) . ?
C45F O38F 1.425(17) . ?
C45F C46F 1.521(17) . ?
C46F C47F 1.512(17) . ?
C47F O39F 1.448(17) . ?
C47F C48F 1.531(17) . ?
C48F O40F 1.447(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C3 -153.2(14) . . . . ?
Au1 S1 C1 C3 82.3(15) . . . . ?
Co1 S1 C1 C4 -32.1(14) . . . . ?
Au1 S1 C1 C4 -156.6(11) . . . . ?
Co1 S1 C1 C2 84.1(16) . . . . ?
Au1 S1 C1 C2 -40.4(17) . . . . ?
C3 C1 C4 N1 170.3(19) . . . . ?
C2 C1 C4 N1 -67(2) . . . . ?
S1 C1 C4 N1 54(2) . . . . ?
C3 C1 C4 C5 -63(3) . . . . ?
C2 C1 C4 C5 60(2) . . . . ?
S1 C1 C4 C5 -178.6(15) . . . . ?
N1 C4 C5 O2 33(3) . . . . ?
C1 C4 C5 O2 -95(2) . . . . ?
N1 C4 C5 O1 -147(2) . . . . ?
C1 C4 C5 O1 85(2) . . . . ?
C1 C4 N1 Co1 -52(2) . . . . ?
C5 C4 N1 Co1 179.1(13) . . . . ?
Co1 S2 C6 C9 -39.0(16) . . . . ?
Au2 S2 C6 C9 -160.6(13) . . . . ?
Co1 S2 C6 C8 87.5(16) . . . . ?
Au2 S2 C6 C8 -34.1(18) . . . . ?
Co1 S2 C6 C7 -151.9(12) . . . . ?
Au2 S2 C6 C7 86.5(13) . . . . ?
C8 C6 C9 N2 -62(3) . . . . ?
C7 C6 C9 N2 168.9(19) . . . . ?
S2 C6 C9 N2 62(2) . . . . ?
C8 C6 C9 C10 55(3) . . . . ?
C7 C6 C9 C10 -74(3) . . . . ?
S2 C6 C9 C10 178.8(16) . . . . ?
Co1 N2 C9 C6 -58(2) . . . . ?
Co1 N2 C9 C10 -178.9(13) . . . . ?
C6 C9 C10 O4 -104(3) . . . . ?
N2 C9 C10 O4 14(3) . . . . ?
C6 C9 C10 O3 78(3) . . . . ?
N2 C9 C10 O3 -164.7(18) . . . . ?
Co1 N3 C14 C15 177.2(14) . . . . ?
Co1 N3 C14 C11 -55(2) . . . . ?
C12 C11 C14 N3 166.2(19) . . . . ?
C13 C11 C14 N3 -66(2) . . . . ?
S3 C11 C14 N3 52(2) . . . . ?
C12 C11 C14 C15 -66(3) . . . . ?
C13 C11 C14 C15 62(3) . . . . ?
S3 C11 C14 C15 179.8(18) . . . . ?
N3 C14 C15 O6 -148(2) . . . . ?
C11 C14 C15 O6 85(3) . . . . ?
N3 C14 C15 O5 38(3) . . . . ?
C11 C14 C15 O5 -89(3) . . . . ?
O5 C15 O6 Na8 -168.2(19) . . . . ?
C14 C15 O6 Na8 18(3) . . . . ?
Co2 S4 C16 C17 86.9(16) . . . . ?
Au1 S4 C16 C17 -33.0(18) . . . . ?
Co2 S4 C16 C18 -143.3(13) . . . . ?
Au1 S4 C16 C18 96.9(15) . . . . ?
Co2 S4 C16 C19 -30.3(16) . . . . ?
Au1 S4 C16 C19 -150.2(13) . . . . ?
C17 C16 C19 N4 -65(3) . . . . ?
C18 C16 C19 N4 161.0(19) . . . . ?
S4 C16 C19 N4 51(2) . . . . ?
C17 C16 C19 C20 65(3) . . . . ?
C18 C16 C19 C20 -69(3) . . . . ?
S4 C16 C19 C20 -179.0(19) . . . . ?
N4 C19 C20 O7 -151(2) . . . . ?
C16 C19 C20 O7 79(3) . . . . ?
N4 C19 C20 O8 37(3) . . . . ?
C16 C19 C20 O8 -93(3) . . . . ?
O8 C20 O7 Na5 -164.5(18) . . . . ?
C19 C20 O7 Na5 24(3) . . . . ?
O7 C20 O8 Na2 -175.0(18) . . . . ?
C19 C20 O8 Na2 -3(3) . . . . ?
C16 C19 N4 Co2 -53(2) . . . . ?
C20 C19 N4 Co2 179.3(15) . . . . ?
Co2 N5 C24 C25 179.5(14) . . . . ?
Co2 N5 C24 C21 -58(2) . . . . ?
C22 C21 C24 N5 176(2) . . . . ?
C23 C21 C24 N5 -63(2) . . . . ?
S5 C21 C24 N5 59(2) . . . . ?
C22 C21 C24 C25 -62(3) . . . . ?
C23 C21 C24 C25 59(3) . . . . ?
S5 C21 C24 C25 -178.9(17) . . . . ?
N5 C24 C25 O10 -168.0(18) . . . . ?
C21 C24 C25 O10 71(3) . . . . ?
N5 C24 C25 O9 19(3) . . . . ?
C21 C24 C25 O9 -102(2) . . . . ?
Co2 S6 C26 C28 -154.8(15) . . . . ?
Au3 S6 C26 C28 81.2(16) . . . . ?
Co2 S6 C26 C29 -36.4(14) . . . . ?
Au3 S6 C26 C29 -160.4(11) . . . . ?
Co2 S6 C26 C27 88.5(16) . . . . ?
Au3 S6 C26 C27 -35.5(18) . . . . ?
Co2 N6 C29 C26 -60(2) . . . . ?
Co2 N6 C29 C30 -175.6(13) . . . . ?
C28 C26 C29 N6 -178.4(19) . . . . ?
C27 C26 C29 N6 -64(2) . . . . ?
S6 C26 C29 N6 64.6(19) . . . . ?
C28 C26 C29 C30 -65(2) . . . . ?
C27 C26 C29 C30 50(2) . . . . ?
S6 C26 C29 C30 178.5(14) . . . . ?
N6 C29 C30 O12 -151(2) . . . . ?
C26 C29 C30 O12 94(2) . . . . ?
N6 C29 C30 O11 23(3) . . . . ?
C26 C29 C30 O11 -92(2) . . . . ?
Co3 N7 C34 C35 177.5(16) . . . . ?
Co3 N7 C34 C31 -58.6(19) . . . . ?
C33 C31 C34 N7 -66(2) . . . . ?
C32 C31 C34 N7 167.9(17) . . . . ?
S7 C31 C34 N7 58.6(16) . . . . ?
C33 C31 C34 C35 57(3) . . . . ?
C32 C31 C34 C35 -68(2) . . . . ?
S7 C31 C34 C35 -177.7(16) . . . . ?
N7 C34 C35 O13 -156(2) . . . . ?
C31 C34 C35 O13 85(3) . . . . ?
N7 C34 C35 O14 36(3) . . . . ?
C31 C34 C35 O14 -84(3) . . . . ?
Co3 S8 C36 C37 -152.7(14) . . . . ?
Au5 S8 C36 C37 84.1(15) . . . . ?
Co3 S8 C36 C39 -32.6(14) . . . . ?
Au5 S8 C36 C39 -155.7(12) . . . . ?
Co3 S8 C36 C38 87.5(16) . . . . ?
Au5 S8 C36 C38 -35.6(17) . . . . ?
Co3 N9 C39 C36 -56(2) . . . . ?
Co3 N9 C39 C40 178.2(15) . . . . ?
C37 C36 C39 N9 173.6(18) . . . . ?
C38 C36 C39 N9 -62(2) . . . . ?
S8 C36 C39 N9 58(2) . . . . ?
C37 C36 C39 C40 -59(3) . . . . ?
C38 C36 C39 C40 65(2) . . . . ?
S8 C36 C39 C40 -174.9(14) . . . . ?
N9 C39 C40 O15 -162(2) . . . . ?
C36 C39 C40 O15 70(3) . . . . ?
N9 C39 C40 O16 16(3) . . . . ?
C36 C39 C40 O16 -111(2) . . . . ?
Co3 S9 C41 C42 92.1(16) . . . . ?
Au6 S9 C41 C42 -26.5(17) . . . . ?
Co3 S9 C41 C44 -32.9(15) . . . . ?
Au6 S9 C41 C44 -151.5(12) . . . . ?
Co3 S9 C41 C43 -142.7(14) . . . . ?
Au6 S9 C41 C43 98.8(15) . . . . ?
Co3 N8 C44 C41 -54(2) . . . . ?
Co3 N8 C44 C45 -175.9(16) . . . . ?
C42 C41 C44 N8 -67(3) . . . . ?
C43 C41 C44 N8 163.6(17) . . . . ?
S9 C41 C44 N8 54(2) . . . . ?
C42 C41 C44 C45 58(3) . . . . ?
C43 C41 C44 C45 -71(2) . . . . ?
S9 C41 C44 C45 179.7(15) . . . . ?
N8 C44 C45 O18 -145(2) . . . . ?
C41 C44 C45 O18 91(3) . . . . ?
N8 C44 C45 O17 36(3) . . . . ?
C41 C44 C45 O17 -88(2) . . . . ?
O17 C45 O18 Na9 -168.1(19) . . . . ?
C44 C45 O18 Na9 13(3) . . . . ?
Co4 S10 C46 C47 -143.8(15) . . . . ?
Au4 S10 C46 C47 95.4(16) . . . . ?
Co4 S10 C46 C49 -29.2(14) . . . . ?
Au4 S10 C46 C49 -150.0(12) . . . . ?
Co4 S10 C46 C48 89.0(15) . . . . ?
Au4 S10 C46 C48 -31.8(16) . . . . ?
Co4 N10 C49 C46 -58(2) . . . . ?
Co4 N10 C49 C50 -178.5(15) . . . . ?
C47 C46 C49 N10 166.8(18) . . . . ?
C48 C46 C49 N10 -61(3) . . . . ?
S10 C46 C49 N10 54(2) . . . . ?
C47 C46 C49 C50 -74(2) . . . . ?
C48 C46 C49 C50 58(2) . . . . ?
S10 C46 C49 C50 173.6(15) . . . . ?
Na3 O20 C50 O19 -180.0(18) . . . . ?
Na3 O20 C50 C49 -11(3) . . . . ?
N10 C49 C50 O19 -153(2) . . . . ?
C46 C49 C50 O19 84(3) . . . . ?
N10 C49 C50 O20 36(3) . . . . ?
C46 C49 C50 O20 -86(2) . . . . ?
Co4 S11 C51 C53 -152.0(15) . . . . ?
Au5 S11 C51 C53 85.5(16) . . . . ?
Co4 S11 C51 C54 -34.8(14) . . . . ?
Au5 S11 C51 C54 -157.3(12) . . . . ?
Co4 S11 C51 C52 85.5(18) . . . . ?
Au5 S11 C51 C52 -37(2) . . . . ?
Co4 N11 C54 C51 -57(2) . . . . ?
Co4 N11 C54 C55 176.3(14) . . . . ?
C53 C51 C54 N11 174.4(18) . . . . ?
C52 C51 C54 N11 -65(2) . . . . ?
S11 C51 C54 N11 59(2) . . . . ?
C53 C51 C54 C55 -61(3) . . . . ?
C52 C51 C54 C55 59(2) . . . . ?
S11 C51 C54 C55 -176.5(15) . . . . ?
N11 C54 C55 O21 -167(2) . . . . ?
C51 C54 C55 O21 68(3) . . . . ?
N11 C54 C55 O22 23(3) . . . . ?
C51 C54 C55 O22 -102(3) . . . . ?
O21 C55 O22 Na6 -164.9(18) . . . . ?
C54 C55 O22 Na6 5(3) . . . . ?
Co4 S12 C56 C57 -154.9(16) . . . . ?
Au6 S12 C56 C57 80.6(18) . . . . ?
Co4 S12 C56 C59 -31.5(14) . . . . ?
Au6 S12 C56 C59 -156.0(12) . . . . ?
Co4 S12 C56 C58 88.2(17) . . . . ?
Au6 S12 C56 C58 -36.3(19) . . . . ?
Co4 N12 C59 C56 -58(2) . . . . ?
Co4 N12 C59 C60 -179.4(15) . . . . ?
C57 C56 C59 N12 175.9(19) . . . . ?
C58 C56 C59 N12 -64(2) . . . . ?
S12 C56 C59 N12 58.4(19) . . . . ?
C57 C56 C59 C60 -61(3) . . . . ?
C58 C56 C59 C60 59(2) . . . . ?
S12 C56 C59 C60 -178.8(15) . . . . ?
N12 C59 C60 O23 27(3) . . . . ?
C56 C59 C60 O23 -94(2) . . . . ?
N12 C59 C60 O24 -152(2) . . . . ?
C56 C59 C60 O24 87(3) . . . . ?
Co5 N13 C64 C61 -56(2) . . . . ?
Co5 N13 C64 C65 -178.3(14) . . . . ?
C62 C61 C64 N13 -63(2) . . . . ?
C63 C61 C64 N13 165.5(18) . . . . ?
S13 C61 C64 N13 55(2) . . . . ?
C62 C61 C64 C65 59(3) . . . . ?
C63 C61 C64 C65 -72(2) . . . . ?
S13 C61 C64 C65 177.3(15) . . . . ?
N13 C64 C65 O26 37(3) . . . . ?
C61 C64 C65 O26 -86(3) . . . . ?
N13 C64 C65 O25 -148(2) . . . . ?
C61 C64 C65 O25 88(3) . . . . ?
O26 C65 O25 Na10 -169(2) . . . . ?
C64 C65 O25 Na10 17(3) . . . . ?
Co5 S14 C66 C68 83.5(16) . . . . ?
Au8 S14 C66 C68 -41.5(17) . . . . ?
Co5 S14 C66 C67 -147.5(14) . . . . ?
Au8 S14 C66 C67 87.5(16) . . . . ?
Co5 S14 C66 C69 -33.4(15) . . . . ?
Au8 S14 C66 C69 -158.4(12) . . . . ?
Co5 N14 C69 C66 -54(2) . . . . ?
Co5 N14 C69 C70 174.9(15) . . . . ?
C68 C66 C69 N14 -65(2) . . . . ?
C67 C66 C69 N14 167.5(18) . . . . ?
S14 C66 C69 N14 54.8(19) . . . . ?
C68 C66 C69 C70 62(3) . . . . ?
C67 C66 C69 C70 -65(3) . . . . ?
S14 C66 C69 C70 -178.1(17) . . . . ?
N14 C69 C70 O27 -166(2) . . . . ?
C66 C69 C70 O27 67(3) . . . . ?
N14 C69 C70 O28 27(3) . . . . ?
C66 C69 C70 O28 -101(3) . . . . ?
Co5 S15 C71 C72 -153.7(13) . . . . ?
Au9 S15 C71 C72 84.7(14) . . . . ?
Co5 S15 C71 C73 83.5(14) . . . . ?
Au9 S15 C71 C73 -38.1(16) . . . . ?
Co5 S15 C71 C74 -36.2(14) . . . . ?
Au9 S15 C71 C74 -157.8(11) . . . . ?
Co5 N15 C74 C75 177.3(13) . . . . ?
Co5 N15 C74 C71 -58.1(19) . . . . ?
C72 C71 C74 C75 -67(3) . . . . ?
C73 C71 C74 C75 60(2) . . . . ?
S15 C71 C74 C75 -178.5(16) . . . . ?
C72 C71 C74 N15 169.6(19) . . . . ?
C73 C71 C74 N15 -63(2) . . . . ?
S15 C71 C74 N15 58.5(18) . . . . ?
N15 C74 C75 O29 -153.4(18) . . . . ?
C71 C74 C75 O29 86(2) . . . . ?
N15 C74 C75 O30 29(3) . . . . ?
C71 C74 C75 O30 -91(2) . . . . ?
Co6 S16 C76 C77 86.0(15) . . . . ?
Au7 S16 C76 C77 -37.2(17) . . . . ?
Co6 S16 C76 C78 -153.7(12) . . . . ?
Au7 S16 C76 C78 83.1(14) . . . . ?
Co6 S16 C76 C79 -35.7(14) . . . . ?
Au7 S16 C76 C79 -158.8(11) . . . . ?
Co6 N16 C79 C76 -59(2) . . . . ?
Co6 N16 C79 C80 -177.5(13) . . . . ?
C77 C76 C79 N16 -63(3) . . . . ?
C78 C76 C79 N16 172.1(19) . . . . ?
S16 C76 C79 N16 59.9(19) . . . . ?
C77 C76 C79 C80 59(2) . . . . ?
C78 C76 C79 C80 -66(2) . . . . ?
S16 C76 C79 C80 -178.4(15) . . . . ?
N16 C79 C80 O32 23(3) . . . . ?
C76 C79 C80 O32 -97(2) . . . . ?
N16 C79 C80 O31 -146.5(19) . . . . ?
C76 C79 C80 O31 94(2) . . . . ?
Co6 S17 C81 C84 -32.6(16) . . . . ?
Au8 S17 C81 C84 -155.0(14) . . . . ?
Co6 S17 C81 C83 -153.4(13) . . . . ?
Au8 S17 C81 C83 84.3(15) . . . . ?
Co6 S17 C81 C82 86.1(14) . . . . ?
Au8 S17 C81 C82 -36.3(15) . . . . ?
C83 C81 C84 N17 171.5(17) . . . . ?
C82 C81 C84 N17 -69(2) . . . . ?
S17 C81 C84 N17 53(2) . . . . ?
C83 C81 C84 C85 -57(3) . . . . ?
C82 C81 C84 C85 63(2) . . . . ?
S17 C81 C84 C85 -175.0(16) . . . . ?
Co6 N17 C84 C81 -50(2) . . . . ?
Co6 N17 C84 C85 177.7(16) . . . . ?
C81 C84 C85 O33 73(3) . . . . ?
N17 C84 C85 O33 -157(2) . . . . ?
C81 C84 C85 O34 -110(2) . . . . ?
N17 C84 C85 O34 20(3) . . . . ?
Co6 S18 C86 C88 87.3(18) . . . . ?
Au9 S18 C86 C88 -31.6(19) . . . . ?
Co6 S18 C86 C89 -34.1(14) . . . . ?
Au9 S18 C86 C89 -153.1(12) . . . . ?
Co6 S18 C86 C87 -145.0(12) . . . . ?
Au9 S18 C86 C87 96.0(13) . . . . ?
Co6 N18 C89 C90 178.7(15) . . . . ?
Co6 N18 C89 C86 -59.3(19) . . . . ?
C88 C86 C89 N18 -62(2) . . . . ?
C87 C86 C89 N18 165.2(17) . . . . ?
S18 C86 C89 N18 57.8(18) . . . . ?
C88 C86 C89 C90 62(2) . . . . ?
C87 C86 C89 C90 -71(2) . . . . ?
S18 C86 C89 C90 -178.3(16) . . . . ?
N18 C89 C90 O35 -153(2) . . . . ?
C86 C89 C90 O35 86(3) . . . . ?
N18 C89 C90 O36 39(3) . . . . ?
C86 C89 C90 O36 -82(3) . . . . ?
O36 C90 O35 Na7 -173.8(19) . . . . ?
C89 C90 O35 Na7 18(3) . . . . ?
O35 C90 O36 Na4 173.9(17) . . . . ?
C89 C90 O36 Na4 -18(3) . . . . ?
C46A O1A C1A O4A 118.0(16) . . . . ?
C46A O1A C1A C2A -121.9(15) . . . . ?
O4A C1A C2A O2A 172.4(15) . . . . ?
O1A C1A C2A O2A 53(2) . . . . ?
O4A C1A C2A C3A 52(2) . . . . ?
O1A C1A C2A C3A -68(2) . . . . ?
O2A C2A C3A O3A 63(2) . . . . ?
C1A C2A C3A O3A -173.5(16) . . . . ?
O2A C2A C3A C4A 179.9(16) . . . . ?
C1A C2A C3A C4A -57(2) . . . . ?
O3A C3A C4A O6A -70(2) . . . . ?
C2A C3A C4A O6A 172.6(16) . . . . ?
O3A C3A C4A C5A 178.7(16) . . . . ?
C2A C3A C4A C5A 62(2) . . . . ?
O6A C4A C5A O4A -173.1(15) . . . . ?
C3A C4A C5A O4A -62(2) . . . . ?
O6A C4A C5A C6A 70(2) . . . . ?
C3A C4A C5A C6A -178.7(18) . . . . ?
O4A C5A C6A O5A 71(2) . . . . ?
C4A C5A C6A O5A -173.3(19) . . . . ?
O1A C1A O4A C5A 63(2) . . . . ?
C2A C1A O4A C5A -56(2) . . . . ?
C6A C5A O4A C1A -178.8(16) . . . . ?
C4A C5A O4A C1A 61(2) . . . . ?
C3A C4A O6A C7A 110.6(16) . . . . ?
C5A C4A O6A C7A -136.1(15) . . . . ?
C4A O6A C7A O9A 102.9(14) . . . . ?
C4A O6A C7A C8A -139.2(13) . . . . ?
O6A C7A C8A O7A 55.5(18) . . . . ?
O9A C7A C8A O7A 172.9(15) . . . . ?
O6A C7A C8A C9A -64.7(19) . . . . ?
O9A C7A C8A C9A 53(2) . . . . ?
O7A C8A C9A O8A 68(2) . . . . ?
C7A C8A C9A O8A -171.4(17) . . . . ?
O7A C8A C9A C10A -179.2(17) . . . . ?
C7A C8A C9A C10A -58(2) . . . . ?
O8A C9A C10A O11A -62(2) . . . . ?
C8A C9A C10A O11A -178.7(17) . . . . ?
O8A C9A C10A C11A 174.8(17) . . . . ?
C8A C9A C10A C11A 58(2) . . . . ?
O11A C10A C11A O9A -175.8(17) . . . . ?
C9A C10A C11A O9A -58(2) . . . . ?
O11A C10A C11A C12A 59(2) . . . . ?
C9A C10A C11A C12A 176.8(17) . . . . ?
O9A C11A C12A O10A -59(2) . . . . ?
C10A C11A C12A O10A 68(2) . . . . ?
O6A C7A O9A C11A 66.9(18) . . . . ?
C8A C7A O9A C11A -51(2) . . . . ?
C12A C11A O9A C7A -175.3(16) . . . . ?
C10A C11A O9A C7A 56(2) . . . . ?
C9A C10A O11A C13A 135.3(17) . . . . ?
C11A C10A O11A C13A -106(2) . . . . ?
C10A O11A C13A O14A 106.1(19) . . . . ?
C10A O11A C13A C14A -131.6(17) . . . . ?
O14A C13A C14A O12A 173(2) . . . . ?
O11A C13A C14A O12A 54(2) . . . . ?
O14A C13A C14A C15A 57(2) . . . . ?
O11A C13A C14A C15A -62(2) . . . . ?
O12A C14A C15A O13A 70(2) . . . . ?
C13A C14A C15A O13A -168.7(18) . . . . ?
O12A C14A C15A C16A -178.9(19) . . . . ?
C13A C14A C15A C16A -57(2) . . . . ?
O13A C15A C16A O16A -73(2) . . . . ?
C14A C15A C16A O16A 178.3(18) . . . . ?
O13A C15A C16A C17A 169(2) . . . . ?
C14A C15A C16A C17A 60(3) . . . . ?
O16A C16A C17A O14A -171(2) . . . . ?
C15A C16A C17A O14A -56(3) . . . . ?
O16A C16A C17A C18A 71(3) . . . . ?
C15A C16A C17A C18A -175(2) . . . . ?
O14A C17A C18A O15A 73(3) . . . . ?
C16A C17A C18A O15A -168(2) . . . . ?
O11A C13A O14A C17A 62(2) . . . . ?
C14A C13A O14A C17A -55(3) . . . . ?
C16A C17A O14A C13A 51(3) . . . . ?
C18A C17A O14A C13A 176.2(18) . . . . ?
C15A C16A O16A C19A 132.4(18) . . . . ?
C17A C16A O16A C19A -106(2) . . . . ?
C16A O16A C19A O19A 116.1(18) . . . . ?
C16A O16A C19A C20A -126.4(16) . . . . ?
O19A C19A C20A O17A 178.5(18) . . . . ?
O16A C19A C20A O17A 60(2) . . . . ?
O19A C19A C20A C21A 55(2) . . . . ?
O16A C19A C20A C21A -63(2) . . . . ?
O17A C20A C21A O18A 60(2) . . . . ?
C19A C20A C21A O18A -174.9(17) . . . . ?
O17A C20A C21A C22A -177.6(18) . . . . ?
C19A C20A C21A C22A -53(2) . . . . ?
O18A C21A C22A O21A -61(3) . . . . ?
C20A C21A C22A O21A 177.1(18) . . . . ?
O18A C21A C22A C23A 176(2) . . . . ?
C20A C21A C22A C23A 54(3) . . . . ?
O21A C22A C23A O19A -178.8(17) . . . . ?
C21A C22A C23A O19A -56(2) . . . . ?
O21A C22A C23A C24A 62(3) . . . . ?
C21A C22A C23A C24A -175(2) . . . . ?
O19A C23A C24A O20A -57(3) . . . . ?
C22A C23A C24A O20A 62(3) . . . . ?
O16A C19A O19A C23A 52(2) . . . . ?
C20A C19A O19A C23A -63(2) . . . . ?
C22A C23A O19A C19A 63(2) . . . . ?
C24A C23A O19A C19A -174.6(16) . . . . ?
C21A C22A O21A C25A 113(2) . . . . ?
C23A C22A O21A C25A -124.0(19) . . . . ?
C22A O21A C25A O24A 106.7(19) . . . . ?
C22A O21A C25A C26A -134.2(16) . . . . ?
O24A C25A C26A O22A 177.9(15) . . . . ?
O21A C25A C26A O22A 57.6(19) . . . . ?
O24A C25A C26A C27A 59(2) . . . . ?
O21A C25A C26A C27A -62(2) . . . . ?
O22A C26A C27A O23A 67(2) . . . . ?
C25A C26A C27A O23A -173.8(15) . . . . ?
O22A C26A C27A C28A -177.0(17) . . . . ?
C25A C26A C27A C28A -58(2) . . . . ?
O23A C27A C28A O26A -65(2) . . . . ?
C26A C27A C28A O26A -178.5(18) . . . . ?
O23A C27A C28A C29A 174.2(18) . . . . ?
C26A C27A C28A C29A 60(2) . . . . ?
O26A C28A C29A O24A -178.2(17) . . . . ?
C27A C28A C29A O24A -60(2) . . . . ?
O26A C28A C29A C30A 63(2) . . . . ?
C27A C28A C29A C30A -179.0(17) . . . . ?
O24A C29A C30A O25A -58(2) . . . . ?
C28A C29A C30A O25A 61(2) . . . . ?
O21A C25A O24A C29A 57(2) . . . . ?
C26A C25A O24A C29A -60(2) . . . . ?
C28A C29A O24A C25A 61(2) . . . . ?
C30A C29A O24A C25A -177.3(16) . . . . ?
C29A C28A O26A C31A -100(2) . . . . ?
C27A C28A O26A C31A 138.8(17) . . . . ?
C28A O26A C31A O29A 133.7(18) . . . . ?
C28A O26A C31A C32A -102.5(19) . . . . ?
O29A C31A C32A O27A 179.3(17) . . . . ?
O26A C31A C32A O27A 55(2) . . . . ?
O29A C31A C32A C33A 60(2) . . . . ?
O26A C31A C32A C33A -64(2) . . . . ?
O27A C32A C33A O28A 68(2) . . . . ?
C31A C32A C33A O28A -170.6(16) . . . . ?
O27A C32A C33A C34A 179.4(18) . . . . ?
C31A C32A C33A C34A -60(2) . . . . ?
O28A C33A C34A C35A 174.0(18) . . . . ?
C32A C33A C34A C35A 62(2) . . . . ?
O28A C33A C34A O31A -75.3(19) . . . . ?
C32A C33A C34A O31A 172.4(16) . . . . ?
O31A C34A C35A O29A -169.5(15) . . . . ?
C33A C34A C35A O29A -62(2) . . . . ?
O31A C34A C35A C36A 72(2) . . . . ?
C33A C34A C35A C36A 179.4(18) . . . . ?
O29A C35A C36A O30A -65(2) . . . . ?
C34A C35A C36A O30A 54(3) . . . . ?
O26A C31A O29A C35A 64(2) . . . . ?
C32A C31A O29A C35A -60(2) . . . . ?
C36A C35A O29A C31A -174.8(18) . . . . ?
C34A C35A O29A C31A 60(2) . . . . ?
C35A C34A O31A C37A -123.9(17) . . . . ?
C33A C34A O31A C37A 121.6(17) . . . . ?
C34A O31A C37A O34A 87.3(19) . . . . ?
C34A O31A C37A C38A -148.8(15) . . . . ?
O34A C37A C38A O32A 173.9(19) . . . . ?
O31A C37A C38A O32A 51(2) . . . . ?
O34A C37A C38A C39A 50(2) . . . . ?
O31A C37A C38A C39A -72(2) . . . . ?
O32A C38A C39A O33A 62(2) . . . . ?
C37A C38A C39A O33A -171.3(16) . . . . ?
O32A C38A C39A C40A 179.0(17) . . . . ?
C37A C38A C39A C40A -55(2) . . . . ?
O33A C39A C40A C41A -179.8(17) . . . . ?
C38A C39A C40A C41A 66(2) . . . . ?
O33A C39A C40A O36A -72(2) . . . . ?
C38A C39A C40A O36A 173.7(16) . . . . ?
O36A C40A C41A O34A -176.8(15) . . . . ?
C39A C40A C41A O34A -72(2) . . . . ?
O36A C40A C41A C42A 64(2) . . . . ?
C39A C40A C41A C42A 168.7(18) . . . . ?
O34A C41A C42A O35A -70(2) . . . . ?
C40A C41A C42A O35A 48(3) . . . . ?
O31A C37A O34A C41A 64(2) . . . . ?
C38A C37A O34A C41A -56(2) . . . . ?
C42A C41A O34A C37A -170.5(16) . . . . ?
C40A C41A O34A C37A 66(2) . . . . ?
C41A C40A O36A C43A -114.2(16) . . . . ?
C39A C40A O36A C43A 136.7(14) . . . . ?
C40A O36A C43A O39A 113.4(15) . . . . ?
C40A O36A C43A C44A -129.4(14) . . . . ?
O39A C43A C44A O37A 179.8(15) . . . . ?
O36A C43A C44A O37A 62.6(18) . . . . ?
O39A C43A C44A C45A 61.8(19) . . . . ?
O36A C43A C44A C45A -55.4(19) . . . . ?
O37A C44A C45A O38A 70.3(19) . . . . ?
C43A C44A C45A O38A -174.3(14) . . . . ?
O37A C44A C45A C46A -173.3(14) . . . . ?
C43A C44A C45A C46A -57.9(18) . . . . ?
C1A O1A C46A C47A -103.5(17) . . . . ?
C1A O1A C46A C45A 137.3(14) . . . . ?
O38A C45A C46A O1A -65.4(19) . . . . ?
C44A C45A C46A O1A 174.6(14) . . . . ?
O38A C45A C46A C47A 176.3(17) . . . . ?
C44A C45A C46A C47A 56(2) . . . . ?
O1A C46A C47A O39A -171.8(14) . . . . ?
C45A C46A C47A O39A -57(2) . . . . ?
O1A C46A C47A C48A 75(2) . . . . ?
C45A C46A C47A C48A -170.3(17) . . . . ?
O39A C47A C48A O40A -56(2) . . . . ?
C46A C47A C48A O40A 61(2) . . . . ?
O36A C43A O39A C47A 54.1(19) . . . . ?
C44A C43A O39A C47A -62.7(19) . . . . ?
C46A C47A O39A C43A 60.9(19) . . . . ?
C48A C47A O39A C43A -179.7(14) . . . . ?
C46B O1B C1B O4B 85.1(18) . . . . ?
C46B O1B C1B C2B -151.7(13) . . . . ?
O4B C1B C2B O2B 179.2(17) . . . . ?
O1B C1B C2B O2B 57(2) . . . . ?
O4B C1B C2B C3B 52(2) . . . . ?
O1B C1B C2B C3B -69.9(19) . . . . ?
O2B C2B C3B O3B 60(2) . . . . ?
C1B C2B C3B O3B -171.4(15) . . . . ?
O2B C2B C3B C4B 179.2(16) . . . . ?
C1B C2B C3B C4B -52(2) . . . . ?
O3B C3B C4B O6B -64(2) . . . . ?
C2B C3B C4B O6B 178.4(16) . . . . ?
O3B C3B C4B C5B 177.0(17) . . . . ?
C2B C3B C4B C5B 59(2) . . . . ?
O6B C4B C5B O4B -179.2(15) . . . . ?
C3B C4B C5B O4B -65(2) . . . . ?
O6B C4B C5B C6B 60(2) . . . . ?
C3B C4B C5B C6B 173.7(18) . . . . ?
O4B C5B C6B O5B -69(2) . . . . ?
C4B C5B C6B O5B 51(3) . . . . ?
O1B C1B O4B C5B 61.3(19) . . . . ?
C2B C1B O4B C5B -59(2) . . . . ?
C6B C5B O4B C1B -169.5(15) . . . . ?
C4B C5B O4B C1B 64.7(19) . . . . ?
C3B C4B O6B C7B 139.2(15) . . . . ?
C5B C4B O6B C7B -103.9(18) . . . . ?
C4B O6B C7B O9B 112.2(17) . . . . ?
C4B O6B C7B C8B -129.5(16) . . . . ?
O9B C7B C8B O7B 177.1(16) . . . . ?
O6B C7B C8B O7B 58.6(19) . . . . ?
O9B C7B C8B C9B 58(2) . . . . ?
O6B C7B C8B C9B -60.7(19) . . . . ?
O7B C8B C9B O8B 69(2) . . . . ?
C7B C8B C9B O8B -172.7(16) . . . . ?
O7B C8B C9B C10B -173.4(15) . . . . ?
C7B C8B C9B C10B -55(2) . . . . ?
O8B C9B C10B O11B -63(2) . . . . ?
C8B C9B C10B O11B 177.9(16) . . . . ?
O8B C9B C10B C11B -179.8(18) . . . . ?
C8B C9B C10B C11B 61(2) . . . . ?
O11B C10B C11B O9B -179.1(15) . . . . ?
C9B C10B C11B O9B -67(2) . . . . ?
O11B C10B C11B C12B 58(3) . . . . ?
C9B C10B C11B C12B 170(2) . . . . ?
O9B C11B C12B O10B -70(3) . . . . ?
C10B C11B C12B O10B 48(3) . . . . ?
O6B C7B O9B C11B 50(2) . . . . ?
C8B C7B O9B C11B -69(2) . . . . ?
C10B C11B O9B C7B 72.1(19) . . . . ?
C12B C11B O9B C7B -160.0(16) . . . . ?
C11B C10B O11B C13B -111.4(18) . . . . ?
C9B C10B O11B C13B 133.8(16) . . . . ?
C10B O11B C13B O14B 111.7(17) . . . . ?
C10B O11B C13B C14B -130.2(16) . . . . ?
O14B C13B C14B O12B 170.6(16) . . . . ?
O11B C13B C14B O12B 55(2) . . . . ?
O14B C13B C14B C15B 48(2) . . . . ?
O11B C13B C14B C15B -68(2) . . . . ?
C13B C14B C15B O13B -176.0(17) . . . . ?
O12B C14B C15B O13B 62(2) . . . . ?
C13B C14B C15B C16B -53(2) . . . . ?
O12B C14B C15B C16B -175.1(17) . . . . ?
O13B C15B C16B O16B -65(2) . . . . ?
C14B C15B C16B O16B 172.2(18) . . . . ?
O13B C15B C16B C17B -179.4(18) . . . . ?
C14B C15B C16B C17B 57(2) . . . . ?
O16B C16B C17B O14B -172.1(17) . . . . ?
C15B C16B C17B O14B -59(2) . . . . ?
O16B C16B C17B C18B 70(2) . . . . ?
C15B C16B C17B C18B -176.7(19) . . . . ?
O14B C17B C18B O15B 60(2) . . . . ?
C16B C17B C18B O15B 179.4(19) . . . . ?
O11B C13B O14B C17B 66(2) . . . . ?
C14B C13B O14B C17B -51(2) . . . . ?
C16B C17B O14B C13B 58(2) . . . . ?
C18B C17B O14B C13B -179.5(16) . . . . ?
C15B C16B O16B C19B 112.0(19) . . . . ?
C17B C16B O16B C19B -132.5(18) . . . . ?
C16B O16B C19B O19B 101.4(19) . . . . ?
C16B O16B C19B C20B -137.0(16) . . . . ?
O19B C19B C20B O17B 175(2) . . . . ?
O16B C19B C20B O17B 53(3) . . . . ?
O19B C19B C20B C21B 53(3) . . . . ?
O16B C19B C20B C21B -69(2) . . . . ?
O17B C20B C21B O18B 59(2) . . . . ?
C19B C20B C21B O18B -175(2) . . . . ?
O17B C20B C21B C22B 177(2) . . . . ?
C19B C20B C21B C22B -57(3) . . . . ?
O18B C21B C22B C23B 175(2) . . . . ?
C20B C21B C22B C23B 60(3) . . . . ?
O18B C21B C22B O21B -79(2) . . . . ?
C20B C21B C22B O21B 165.8(19) . . . . ?
C21B C22B C23B O19B -59(3) . . . . ?
O21B C22B C23B O19B -168.8(18) . . . . ?
C21B C22B C23B C24B -174(2) . . . . ?
O21B C22B C23B C24B 76(2) . . . . ?
O19B C23B C24B O20B -60(3) . . . . ?
C22B C23B C24B O20B 57(3) . . . . ?
O16B C19B O19B C23B 64(2) . . . . ?
C20B C19B O19B C23B -58(3) . . . . ?
C22B C23B O19B C19B 61(3) . . . . ?
C24B C23B O19B C19B -178.0(19) . . . . ?
C21B C22B O21B C25B 128.4(18) . . . . ?
C23B C22B O21B C25B -119.5(19) . . . . ?
C22B O21B C25B O24B 117.4(19) . . . . ?
C22B O21B C25B C26B -124.7(17) . . . . ?
O24B C25B C26B O22B 178(2) . . . . ?
O21B C25B C26B O22B 59(3) . . . . ?
O24B C25B C26B C27B 54(3) . . . . ?
O21B C25B C26B C27B -65(2) . . . . ?
O22B C26B C27B O23B 68(2) . . . . ?
C25B C26B C27B O23B -167(2) . . . . ?
O22B C26B C27B C28B -176(2) . . . . ?
C25B C26B C27B C28B -51(3) . . . . ?
O23B C27B C28B O26B -67(3) . . . . ?
C26B C27B C28B O26B 179(2) . . . . ?
O23B C27B C28B C29B 170(2) . . . . ?
C26B C27B C28B C29B 56(3) . . . . ?
O26B C28B C29B O24B -180(2) . . . . ?
C27B C28B C29B O24B -63(3) . . . . ?
O26B C28B C29B C30B 68(3) . . . . ?
C27B C28B C29B C30B -175(2) . . . . ?
O24B C29B C30B O25B 78(3) . . . . ?
C28B C29B C30B O25B -169(3) . . . . ?
O21B C25B O24B C29B 53(2) . . . . ?
C26B C25B O24B C29B -65(2) . . . . ?
C28B C29B O24B C25B 69(2) . . . . ?
C30B C29B O24B C25B -171.6(18) . . . . ?
C29B C28B O26B C31B -106(2) . . . . ?
C27B C28B O26B C31B 133(2) . . . . ?
C28B O26B C31B O29B 112(2) . . . . ?
C28B O26B C31B C32B -131.3(18) . . . . ?
O29B C31B C32B O27B 172.3(19) . . . . ?
O26B C31B C32B O27B 55(2) . . . . ?
O29B C31B C32B C33B 56(2) . . . . ?
O26B C31B C32B C33B -61(2) . . . . ?
O27B C32B C33B O28B 69(2) . . . . ?
C31B C32B C33B O28B -173.2(18) . . . . ?
O27B C32B C33B C34B -174.6(18) . . . . ?
C31B C32B C33B C34B -57(2) . . . . ?
O28B C33B C34B O31B -63(3) . . . . ?
C32B C33B C34B O31B -179.7(19) . . . . ?
O28B C33B C34B C35B 175(2) . . . . ?
C32B C33B C34B C35B 58(3) . . . . ?
O31B C34B C35B O29B -177.9(18) . . . . ?
C33B C34B C35B O29B -58(3) . . . . ?
O31B C34B C35B C36B 59(3) . . . . ?
C33B C34B C35B C36B 179(2) . . . . ?
O29B C35B C36B O30B -66(3) . . . . ?
C34B C35B C36B O30B 57(3) . . . . ?
O26B C31B O29B C35B 59(2) . . . . ?
C32B C31B O29B C35B -57(2) . . . . ?
C34B C35B O29B C31B 58(2) . . . . ?
C36B C35B O29B C31B -171.6(18) . . . . ?
C35B C34B O31B C37B -111(2) . . . . ?
C33B C34B O31B C37B 126.6(19) . . . . ?
C34B O31B C37B O34B 98(2) . . . . ?
C34B O31B C37B C38B -136.7(17) . . . . ?
O34B C37B C38B O32B 177.5(17) . . . . ?
O31B C37B C38B O32B 54(2) . . . . ?
O34B C37B C38B C39B 55(2) . . . . ?
O31B C37B C38B C39B -68(2) . . . . ?
O32B C38B C39B O33B 65(2) . . . . ?
C37B C38B C39B O33B -171.3(17) . . . . ?
O32B C38B C39B C40B -174.9(18) . . . . ?
C37B C38B C39B C40B -51(2) . . . . ?
O33B C39B C40B O36B -69(2) . . . . ?
C38B C39B C40B O36B 171.7(19) . . . . ?
O33B C39B C40B C41B 173(2) . . . . ?
C38B C39B C40B C41B 54(3) . . . . ?
O36B C40B C41B O34B -168.7(17) . . . . ?
C39B C40B C41B O34B -55(3) . . . . ?
O36B C40B C41B C42B 70(2) . . . . ?
C39B C40B C41B C42B -176.3(19) . . . . ?
O34B C41B C42B O35B -62(2) . . . . ?
C40B C41B C42B O35B 60(3) . . . . ?
O31B C37B O34B C41B 65(2) . . . . ?
C38B C37B O34B C41B -55(2) . . . . ?
C40B C41B O34B C37B 53(2) . . . . ?
C42B C41B O34B C37B 178.2(16) . . . . ?
C41B C40B O36B C43B -99(2) . . . . ?
C39B C40B O36B C43B 138.5(17) . . . . ?
C40B O36B C43B O39B 120.8(19) . . . . ?
C40B O36B C43B C44B -118.3(18) . . . . ?
O39B C43B C44B O37B 175.7(17) . . . . ?
O36B C43B C44B O37B 55(2) . . . . ?
O39B C43B C44B C45B 54(2) . . . . ?
O36B C43B C44B C45B -67(2) . . . . ?
O37B C44B C45B O38B 66(2) . . . . ?
C43B C44B C45B O38B -172.6(17) . . . . ?
O37B C44B C45B C46B -175.3(18) . . . . ?
C43B C44B C45B C46B -54(2) . . . . ?
C1B O1B C46B C47B -132.4(16) . . . . ?
C1B O1B C46B C45B 110.8(17) . . . . ?
O38B C45B C46B C47B 177.6(17) . . . . ?
C44B C45B C46B C47B 57(2) . . . . ?
O38B C45B C46B O1B -67(2) . . . . ?
C44B C45B C46B O1B 173.0(17) . . . . ?
O1B C46B C47B O39B -174.4(15) . . . . ?
C45B C46B C47B O39B -62(2) . . . . ?
O1B C46B C47B C48B 65(2) . . . . ?
C45B C46B C47B C48B 178.0(18) . . . . ?
O39B C47B C48B O40B -67(2) . . . . ?
C46B C47B C48B O40B 53(3) . . . . ?
O36B C43B O39B C47B 62(2) . . . . ?
C44B C43B O39B C47B -59(2) . . . . ?
C46B C47B O39B C43B 63(2) . . . . ?
C48B C47B O39B C43B -172.2(17) . . . . ?
C46C O1C C1C O4C 120.7(16) . . . . ?
C46C O1C C1C C2C -117.7(16) . . . . ?
O4C C1C C2C O2C 176.4(15) . . . . ?
O1C C1C C2C O2C 54.6(19) . . . . ?
O4C C1C C2C C3C 52(2) . . . . ?
O1C C1C C2C C3C -69.4(19) . . . . ?
O2C C2C C3C O3C 59(2) . . . . ?
C1C C2C C3C O3C -177.2(15) . . . . ?
O2C C2C C3C C4C -177.0(16) . . . . ?
C1C C2C C3C C4C -53(2) . . . . ?
O3C C3C C4C O6C -67(2) . . . . ?
C2C C3C C4C O6C 170.6(16) . . . . ?
O3C C3C C4C C5C 179.7(17) . . . . ?
C2C C3C C4C C5C 57(2) . . . . ?
O6C C4C C5C O4C -173.9(14) . . . . ?
C3C C4C C5C O4C -61(2) . . . . ?
O6C C4C C5C C6C 70(2) . . . . ?
C3C C4C C5C C6C -177.5(18) . . . . ?
O4C C5C C6C O5C 69(2) . . . . ?
C4C C5C C6C O5C -174.1(19) . . . . ?
O1C C1C O4C C5C 64(2) . . . . ?
C2C C1C O4C C5C -57(2) . . . . ?
C4C C5C O4C C1C 63(2) . . . . ?
C6C C5C O4C C1C -178.3(15) . . . . ?
C3C C4C O6C C7C 112.5(17) . . . . ?
C5C C4C O6C C7C -132.0(16) . . . . ?
C4C O6C C7C O9C 104.6(17) . . . . ?
C4C O6C C7C C8C -132.2(15) . . . . ?
O9C C7C C8C O7C 179.5(16) . . . . ?
O6C C7C C8C O7C 55(2) . . . . ?
O9C C7C C8C C9C 57(2) . . . . ?
O6C C7C C8C C9C -67.3(19) . . . . ?
O7C C8C C9C O8C 63(2) . . . . ?
C7C C8C C9C O8C -174.4(17) . . . . ?
O7C C8C C9C C10C 178.0(17) . . . . ?
C7C C8C C9C C10C -60(2) . . . . ?
O8C C9C C10C C11C -179.4(18) . . . . ?
C8C C9C C10C C11C 64(2) . . . . ?
O8C C9C C10C O11C -67(2) . . . . ?
C8C C9C C10C O11C 177.2(16) . . . . ?
C9C C10C C11C O9C -66(2) . . . . ?
O11C C10C C11C O9C -178.2(14) . . . . ?
C9C C10C C11C C12C 176.9(17) . . . . ?
O11C C10C C11C C12C 65(2) . . . . ?
O9C C11C C12C O10C -64(2) . . . . ?
C10C C11C C12C O10C 53(2) . . . . ?
O6C C7C O9C C11C 63(2) . . . . ?
C8C C7C O9C C11C -61(2) . . . . ?
C10C C11C O9C C7C 64.6(19) . . . . ?
C12C C11C O9C C7C -171.9(16) . . . . ?
C11C C10C O11C C13C -117.1(17) . . . . ?
C9C C10C O11C C13C 129.6(18) . . . . ?
C10C O11C C13C O14C 113.6(17) . . . . ?
C10C O11C C13C C14C -126.1(16) . . . . ?
O14C C13C C14C O12C 170.8(17) . . . . ?
O11C C13C C14C O12C 55(2) . . . . ?
O14C C13C C14C C15C 58(2) . . . . ?
O11C C13C C14C C15C -58(2) . . . . ?
O12C C14C C15C O13C 68(2) . . . . ?
C13C C14C C15C O13C -174.7(17) . . . . ?
O12C C14C C15C C16C -172.6(18) . . . . ?
C13C C14C C15C C16C -55(2) . . . . ?
O13C C15C C16C O16C -63(3) . . . . ?
C14C C15C C16C O16C 178.7(19) . . . . ?
O13C C15C C16C C17C 173(2) . . . . ?
C14C C15C C16C C17C 56(3) . . . . ?
O16C C16C C17C O14C -175.8(18) . . . . ?
C15C C16C C17C O14C -54(3) . . . . ?
O16C C16C C17C C18C 70(3) . . . . ?
C15C C16C C17C C18C -168(2) . . . . ?
O14C C17C C18C O15C 74(3) . . . . ?
C16C C17C C18C O15C -169(2) . . . . ?
O11C C13C O14C C17C 57(2) . . . . ?
C14C C13C O14C C17C -60(2) . . . . ?
C16C C17C O14C C13C 56(2) . . . . ?
C18C C17C O14C C13C 174.5(17) . . . . ?
C15C C16C O16C C19C 133.1(19) . . . . ?
C17C C16C O16C C19C -103(2) . . . . ?
C16C O16C C19C O19C 113(2) . . . . ?
C16C O16C C19C C20C -120(2) . . . . ?
O19C C19C C20C O17C 176(2) . . . . ?
O16C C19C C20C O17C 52(2) . . . . ?
O19C C19C C20C C21C 53(3) . . . . ?
O16C C19C C20C C21C -71(2) . . . . ?
O17C C20C C21C O18C 61(2) . . . . ?
C19C C20C C21C O18C -171.6(18) . . . . ?
O17C C20C C21C C22C 178.3(17) . . . . ?
C19C C20C C21C C22C -54(2) . . . . ?
O18C C21C C22C O21C -62(2) . . . . ?
C20C C21C C22C O21C -179.0(17) . . . . ?
O18C C21C C22C C23C 176.8(19) . . . . ?
C20C C21C C22C C23C 60(2) . . . . ?
O21C C22C C23C O19C 179.9(19) . . . . ?
C21C C22C C23C O19C -62(3) . . . . ?
O21C C22C C23C C24C 60(3) . . . . ?
C21C C22C C23C C24C 178(2) . . . . ?
O19C C23C C24C O20C -71(3) . . . . ?
C22C C23C C24C O20C 52(3) . . . . ?
O16C C19C O19C C23C 68(3) . . . . ?
C20C C19C O19C C23C -53(3) . . . . ?
C22C C23C O19C C19C 56(3) . . . . ?
C24C C23C O19C C19C -176(2) . . . . ?
C23C C22C O21C C25C -108(2) . . . . ?
C21C C22C O21C C25C 131.6(19) . . . . ?
C22C O21C C25C O24C 100(2) . . . . ?
C22C O21C C25C C26C -132.6(18) . . . . ?
O24C C25C C26C O22C 176.2(19) . . . . ?
O21C C25C C26C O22C 53(2) . . . . ?
O24C C25C C26C C27C 53(3) . . . . ?
O21C C25C C26C C27C -70(2) . . . . ?
O22C C26C C27C O23C 55(3) . . . . ?
C25C C26C C27C O23C -180(2) . . . . ?
O22C C26C C27C C28C -179.7(19) . . . . ?
C25C C26C C27C C28C -54(2) . . . . ?
O23C C27C C28C O26C -61(3) . . . . ?
C26C C27C C28C O26C 174.4(19) . . . . ?
O23C C27C C28C C29C -173(2) . . . . ?
C26C C27C C28C C29C 62(3) . . . . ?
O26C C28C C29C O24C -172.2(18) . . . . ?
C27C C28C C29C O24C -63(2) . . . . ?
O26C C28C C29C C30C 77(2) . . . . ?
C27C C28C C29C C30C -174(2) . . . . ?
O24C C29C C30C O25C -63(2) . . . . ?
C28C C29C C30C O25C 50(3) . . . . ?
O21C C25C O24C C29C 66(2) . . . . ?
C26C C25C O24C C29C -58(3) . . . . ?
C28C C29C O24C C25C 60(2) . . . . ?
C30C C29C O24C C25C 175.7(17) . . . . ?
C29C C28C O26C C31C -110(2) . . . . ?
C27C C28C O26C C31C 135.1(18) . . . . ?
C28C O26C C31C O29C 119.3(18) . . . . ?
C28C O26C C31C C32C -121.2(18) . . . . ?
O29C C31C C32C O27C 178(2) . . . . ?
O26C C31C C32C O27C 60(3) . . . . ?
O29C C31C C32C C33C 52(3) . . . . ?
O26C C31C C32C C33C -66(2) . . . . ?
O27C C32C C33C O28C 64(3) . . . . ?
C31C C32C C33C O28C -167(2) . . . . ?
O27C C32C C33C C34C -177(2) . . . . ?
C31C C32C C33C C34C -49(3) . . . . ?
O28C C33C C34C C35C 172(2) . . . . ?
C32C C33C C34C C35C 55(3) . . . . ?
O28C C33C C34C O31C -76(2) . . . . ?
C32C C33C C34C O31C 166.8(18) . . . . ?
O31C C34C C35C O29C -169.6(18) . . . . ?
C33C C34C C35C O29C -61(3) . . . . ?
O31C C34C C35C C36C 79(2) . . . . ?
C33C C34C C35C C36C -173(2) . . . . ?
O29C C35C C36C O30C -63(3) . . . . ?
C34C C35C C36C O30C 50(3) . . . . ?
O26C C31C O29C C35C 58(2) . . . . ?
C32C C31C O29C C35C -59(3) . . . . ?
C34C C35C O29C C31C 63(2) . . . . ?
C36C C35C O29C C31C -179.5(18) . . . . ?
C35C C34C O31C C37C -130.2(18) . . . . ?
C33C C34C O31C C37C 113.2(18) . . . . ?
C34C O31C C37C O34C 89.0(19) . . . . ?
C34C O31C C37C C38C -151.7(15) . . . . ?
O34C C37C C38C O32C 170.3(17) . . . . ?
O31C C37C C38C O32C 52(2) . . . . ?
O34C C37C C38C C39C 55(2) . . . . ?
O31C C37C C38C C39C -64(2) . . . . ?
O32C C38C C39C O33C 66(2) . . . . ?
C37C C38C C39C O33C -174.1(16) . . . . ?
O32C C38C C39C C40C -176.5(16) . . . . ?
C37C C38C C39C C40C -56(2) . . . . ?
O33C C39C C40C O36C -62(2) . . . . ?
C38C C39C C40C O36C -178.6(16) . . . . ?
O33C C39C C40C C41C 176.8(17) . . . . ?
C38C C39C C40C C41C 60(2) . . . . ?
O36C C40C C41C O34C -178.4(17) . . . . ?
C39C C40C C41C O34C -63(2) . . . . ?
O36C C40C C41C C42C 63(2) . . . . ?
C39C C40C C41C C42C 178.6(18) . . . . ?
O34C C41C C42C O35C -69(2) . . . . ?
C40C C41C C42C O35C 51(3) . . . . ?
O31C C37C O34C C41C 60(2) . . . . ?
C38C C37C O34C C41C -57(2) . . . . ?
C40C C41C O34C C37C 62(2) . . . . ?
C42C C41C O34C C37C -173.7(16) . . . . ?
C41C C40C O36C C43C -107.5(19) . . . . ?
C39C C40C O36C C43C 134.3(16) . . . . ?
C40C O36C C43C O39C 111.3(17) . . . . ?
C40C O36C C43C C44C -130.2(16) . . . . ?
O39C C43C C44C O37C -179.9(14) . . . . ?
O36C C43C C44C O37C 60.2(18) . . . . ?
O39C C43C C44C C45C 62.3(19) . . . . ?
O36C C43C C44C C45C -57.6(18) . . . . ?
O37C C44C C45C O38C 66(2) . . . . ?
C43C C44C C45C O38C -176.8(15) . . . . ?
O37C C44C C45C C46C -178.7(15) . . . . ?
C43C C44C C45C C46C -61.9(18) . . . . ?
C1C O1C C46C C47C -110.7(16) . . . . ?
C1C O1C C46C C45C 135.6(15) . . . . ?
O38C C45C C46C O1C -65.9(19) . . . . ?
C44C C45C C46C O1C 174.6(14) . . . . ?
O38C C45C C46C C47C -176.5(17) . . . . ?
C44C C45C C46C C47C 64(2) . . . . ?
O1C C46C C47C O39C -173.7(14) . . . . ?
C45C C46C C47C O39C -63(2) . . . . ?
O1C C46C C47C C48C 78(2) . . . . ?
C45C C46C C47C C48C -171.9(18) . . . . ?
O39C C47C C48C O40C 73(2) . . . . ?
C46C C47C C48C O40C -176(2) . . . . ?
O36C C43C O39C C47C 54(2) . . . . ?
C44C C43C O39C C47C -64.5(19) . . . . ?
C46C C47C O39C C43C 65(2) . . . . ?
C48C C47C O39C C43C 179.1(15) . . . . ?
C46D O1D C1D O4D 85.6(18) . . . . ?
C46D O1D C1D C2D -153.8(14) . . . . ?
O4D C1D C2D O2D 178.5(15) . . . . ?
O1D C1D C2D O2D 57(2) . . . . ?
O4D C1D C2D C3D 53(2) . . . . ?
O1D C1D C2D C3D -68.1(19) . . . . ?
O2D C2D C3D O3D 60.4(19) . . . . ?
C1D C2D C3D O3D -172.2(15) . . . . ?
O2D C2D C3D C4D 177.1(14) . . . . ?
C1D C2D C3D C4D -55.5(19) . . . . ?
O3D C3D C4D O6D -62.5(18) . . . . ?
C2D C3D C4D O6D -178.3(14) . . . . ?
O3D C3D C4D C5D 175.1(15) . . . . ?
C2D C3D C4D C5D 59.3(19) . . . . ?
O6D C4D C5D O4D -177.3(14) . . . . ?
C3D C4D C5D O4D -61(2) . . . . ?
O6D C4D C5D C6D 61(2) . . . . ?
C3D C4D C5D C6D 176.6(16) . . . . ?
O4D C5D C6D O5D -74(2) . . . . ?
C4D C5D C6D O5D 48(2) . . . . ?
O1D C1D O4D C5D 64.4(19) . . . . ?
C2D C1D O4D C5D -54(2) . . . . ?
C4D C5D O4D C1D 58.8(19) . . . . ?
C6D C5D O4D C1D -172.9(14) . . . . ?
C5D C4D O6D C7D -105.0(18) . . . . ?
C3D C4D O6D C7D 135.1(15) . . . . ?
C4D O6D C7D O9D 109.3(16) . . . . ?
C4D O6D C7D C8D -130.4(14) . . . . ?
O9D C7D C8D O7D -178.3(14) . . . . ?
O6D C7D C8D O7D 59.7(18) . . . . ?
O9D C7D C8D C9D 62.1(19) . . . . ?
O6D C7D C8D C9D -59.9(17) . . . . ?
O7D C8D C9D O8D 64(2) . . . . ?
C7D C8D C9D O8D -178.8(15) . . . . ?
O7D C8D C9D C10D -173.8(15) . . . . ?
C7D C8D C9D C10D -56.6(19) . . . . ?
O8D C9D C10D O11D -61(2) . . . . ?
C8D C9D C10D O11D 176.5(15) . . . . ?
O8D C9D C10D C11D 177.7(17) . . . . ?
C8D C9D C10D C11D 55(2) . . . . ?
O11D C10D C11D O9D -172.9(15) . . . . ?
C9D C10D C11D O9D -54(2) . . . . ?
O11D C10D C11D C12D 75(2) . . . . ?
C9D C10D C11D C12D -166.8(18) . . . . ?
O9D C11D C12D O10D 61(2) . . . . ?
C10D C11D C12D O10D 176(2) . . . . ?
O6D C7D O9D C11D 53(2) . . . . ?
C8D C7D O9D C11D -66.2(19) . . . . ?
C10D C11D O9D C7D 60(2) . . . . ?
C12D C11D O9D C7D 177.7(15) . . . . ?
C9D C10D O11D C13D 133.2(16) . . . . ?
C11D C10D O11D C13D -104.3(18) . . . . ?
C10D O11D C13D O14D 121.6(16) . . . . ?
C10D O11D C13D C14D -118.2(16) . . . . ?
O14D C13D C14D O12D 176.8(15) . . . . ?
O11D C13D C14D O12D 55(2) . . . . ?
O14D C13D C14D C15D 54(2) . . . . ?
O11D C13D C14D C15D -68.3(18) . . . . ?
O12D C14D C15D O13D 59(2) . . . . ?
C13D C14D C15D O13D -175.3(15) . . . . ?
O12D C14D C15D C16D 179.9(15) . . . . ?
C13D C14D C15D C16D -55(2) . . . . ?
O13D C15D C16D O16D -66(2) . . . . ?
C14D C15D C16D O16D 174.8(16) . . . . ?
O13D C15D C16D C17D 179.0(17) . . . . ?
C14D C15D C16D C17D 60(2) . . . . ?
O16D C16D C17D O14D -177.4(14) . . . . ?
C15D C16D C17D O14D -64(2) . . . . ?
O16D C16D C17D C18D 66(2) . . . . ?
C15D C16D C17D C18D -179.9(18) . . . . ?
O14D C17D C18D O15D 69(2) . . . . ?
C16D C17D C18D O15D -177.6(19) . . . . ?
O11D C13D O14D C17D 57(2) . . . . ?
C14D C13D O14D C17D -63(2) . . . . ?
C18D C17D O14D C13D -173.6(15) . . . . ?
C16D C17D O14D C13D 67(2) . . . . ?
C15D C16D O16D C19D 112.4(17) . . . . ?
C17D C16D O16D C19D -132.6(16) . . . . ?
C16D O16D C19D O19D 104.7(18) . . . . ?
C16D O16D C19D C20D -132.0(16) . . . . ?
O19D C19D C20D O17D 177.9(16) . . . . ?
O16D C19D C20D O17D 55(2) . . . . ?
O19D C19D C20D C21D 56(2) . . . . ?
O16D C19D C20D C21D -67.5(19) . . . . ?
O17D C20D C21D O18D 66(2) . . . . ?
C19D C20D C21D O18D -170.6(16) . . . . ?
O17D C20D C21D C22D 179.6(18) . . . . ?
C19D C20D C21D C22D -57(2) . . . . ?
O18D C21D C22D O21D -71(2) . . . . ?
C20D C21D C22D O21D 176.1(17) . . . . ?
O18D C21D C22D C23D 175.5(18) . . . . ?
C20D C21D C22D C23D 63(2) . . . . ?
O21D C22D C23D O19D -178.9(15) . . . . ?
C21D C22D C23D O19D -66(2) . . . . ?
O21D C22D C23D C24D 62(2) . . . . ?
C21D C22D C23D C24D 175.1(18) . . . . ?
O19D C23D C24D O20D -61(2) . . . . ?
C22D C23D C24D O20D 58(2) . . . . ?
O16D C19D O19D C23D 63(2) . . . . ?
C20D C19D O19D C23D -60(2) . . . . ?
C24D C23D O19D C19D -168.4(16) . . . . ?
C22D C23D O19D C19D 64(2) . . . . ?
C23D C22D O21D C25D -115.7(19) . . . . ?
C21D C22D O21D C25D 129.7(18) . . . . ?
C22D O21D C25D O24D 114.6(18) . . . . ?
C22D O21D C25D C26D -128.6(17) . . . . ?
O24D C25D C26D O22D 170.8(18) . . . . ?
O21D C25D C26D O22D 56(2) . . . . ?
O24D C25D C26D C27D 57(2) . . . . ?
O21D C25D C26D C27D -58(2) . . . . ?
O22D C26D C27D O23D 64(2) . . . . ?
C25D C26D C27D O23D -179.5(18) . . . . ?
O22D C26D C27D C28D -176.9(19) . . . . ?
C25D C26D C27D C28D -60(2) . . . . ?
O23D C27D C28D O26D -67(2) . . . . ?
C26D C27D C28D O26D 174.1(18) . . . . ?
O23D C27D C28D C29D -178.3(19) . . . . ?
C26D C27D C28D C29D 63(2) . . . . ?
O26D C28D C29D O24D -172.5(16) . . . . ?
C27D C28D C29D O24D -62(2) . . . . ?
O26D C28D C29D C30D 73(2) . . . . ?
C27D C28D C29D C30D -176(2) . . . . ?
O24D C29D C30D O25D 52(3) . . . . ?
C28D C29D C30D O25D 167(2) . . . . ?
O21D C25D O24D C29D 57(2) . . . . ?
C26D C25D O24D C29D -59(2) . . . . ?
C28D C29D O24D C25D 61(2) . . . . ?
C30D C29D O24D C25D 178.3(18) . . . . ?
C27D C28D O26D C31D 131.7(18) . . . . ?
C29D C28D O26D C31D -114.3(19) . . . . ?
C28D O26D C31D O29D 119.0(18) . . . . ?
C28D O26D C31D C32D -122.8(18) . . . . ?
O29D C31D C32D O27D 172.2(16) . . . . ?
O26D C31D C32D O27D 53(2) . . . . ?
O29D C31D C32D C33D 52(2) . . . . ?
O26D C31D C32D C33D -67(2) . . . . ?
O27D C32D C33D O28D 62(2) . . . . ?
C31D C32D C33D O28D -175.5(17) . . . . ?
O27D C32D C33D C34D -179.9(17) . . . . ?
C31D C32D C33D C34D -58(2) . . . . ?
O28D C33D C34D O31D -61(2) . . . . ?
C32D C33D C34D O31D 179.8(16) . . . . ?
O28D C33D C34D C35D 179.7(17) . . . . ?
C32D C33D C34D C35D 60(2) . . . . ?
O31D C34D C35D O29D -177.9(16) . . . . ?
C33D C34D C35D O29D -60(2) . . . . ?
O31D C34D C35D C36D 66(2) . . . . ?
C33D C34D C35D C36D -175.9(18) . . . . ?
O29D C35D C36D O30D -68(2) . . . . ?
C34D C35D C36D O30D 48(2) . . . . ?
O26D C31D O29D C35D 62(2) . . . . ?
C32D C31D O29D C35D -58(2) . . . . ?
C34D C35D O29D C31D 63(2) . . . . ?
C36D C35D O29D C31D -177.3(16) . . . . ?
C33D C34D O31D C37D 130.8(17) . . . . ?
C35D C34D O31D C37D -112.4(19) . . . . ?
C34D O31D C37D O34D 109.9(18) . . . . ?
C34D O31D C37D C38D -131.4(16) . . . . ?
O34D C37D C38D O32D 172.2(16) . . . . ?
O31D C37D C38D O32D 55(2) . . . . ?
O34D C37D C38D C39D 53(2) . . . . ?
O31D C37D C38D C39D -64(2) . . . . ?
O32D C38D C39D O33D 67(2) . . . . ?
C37D C38D C39D O33D -170.7(17) . . . . ?
O32D C38D C39D C40D -174.2(17) . . . . ?
C37D C38D C39D C40D -52(2) . . . . ?
O33D C39D C40D C41D 174.2(18) . . . . ?
C38D C39D C40D C41D 55(2) . . . . ?
O33D C39D C40D O36D -65(2) . . . . ?
C38D C39D C40D O36D 176.1(17) . . . . ?
O36D C40D C41D O34D -175.6(18) . . . . ?
C39D C40D C41D O34D -57(3) . . . . ?
O36D C40D C41D C42D 66(3) . . . . ?
C39D C40D C41D C42D -175.4(19) . . . . ?
O34D C41D C42D O35D -68(2) . . . . ?
C40D C41D C42D O35D 52(3) . . . . ?
O31D C37D O34D C41D 60(2) . . . . ?
C38D C37D O34D C41D -57(2) . . . . ?
C40D C41D O34D C37D 59(2) . . . . ?
C42D C41D O34D C37D -176.9(16) . . . . ?
C41D C40D O36D C43D -99(2) . . . . ?
C39D C40D O36D C43D 138.4(17) . . . . ?
C40D O36D C43D O39D 114.6(18) . . . . ?
C40D O36D C43D C44D -126.0(17) . . . . ?
O39D C43D C44D O37D 173.8(17) . . . . ?
O36D C43D C44D O37D 55(2) . . . . ?
O39D C43D C44D C45D 56(2) . . . . ?
O36D C43D C44D C45D -62(2) . . . . ?
O37D C44D C45D O38D 65(2) . . . . ?
C43D C44D C45D O38D -176.3(16) . . . . ?
O37D C44D C45D C46D -176.3(17) . . . . ?
C43D C44D C45D C46D -58(2) . . . . ?
C1D O1D C46D C47D -126.1(17) . . . . ?
C1D O1D C46D C45D 116.5(17) . . . . ?
O38D C45D C46D O1D -66(2) . . . . ?
C44D C45D C46D O1D 176.3(16) . . . . ?
O38D C45D C46D C47D 177.6(18) . . . . ?
C44D C45D C46D C47D 60(2) . . . . ?
O1D C46D C47D O39D -171.2(17) . . . . ?
C45D C46D C47D O39D -59(2) . . . . ?
O1D C46D C47D C48D 70(2) . . . . ?
C45D C46D C47D C48D -177.5(19) . . . . ?
O39D C47D C48D O40D -66(2) . . . . ?
C46D C47D C48D O40D 52(3) . . . . ?
O36D C43D O39D C47D 59(2) . . . . ?
C44D C43D O39D C47D -59(2) . . . . ?
C46D C47D O39D C43D 59(2) . . . . ?
C48D C47D O39D C43D -176.7(16) . . . . ?
C46E O1E C1E O4E 118.0(16) . . . . ?
C46E O1E C1E C2E -121.8(15) . . . . ?
O4E C1E C2E O2E 175.2(16) . . . . ?
O1E C1E C2E O2E 56(2) . . . . ?
O4E C1E C2E C3E 52(2) . . . . ?
O1E C1E C2E C3E -67(2) . . . . ?
O2E C2E C3E O3E 66(2) . . . . ?
C1E C2E C3E O3E -169.4(17) . . . . ?
O2E C2E C3E C4E -174.9(16) . . . . ?
C1E C2E C3E C4E -51(2) . . . . ?
O3E C3E C4E O6E -68(2) . . . . ?
C2E C3E C4E O6E 173.5(16) . . . . ?
O3E C3E C4E C5E 170.5(17) . . . . ?
C2E C3E C4E C5E 52(2) . . . . ?
O6E C4E C5E O4E -177.2(17) . . . . ?
C3E C4E C5E O4E -55(2) . . . . ?
O6E C4E C5E C6E 63(2) . . . . ?
C3E C4E C5E C6E -175.0(19) . . . . ?
O4E C5E C6E O5E 69(2) . . . . ?
C4E C5E C6E O5E -170.6(18) . . . . ?
O1E C1E O4E C5E 61(2) . . . . ?
C2E C1E O4E C5E -56(2) . . . . ?
C6E C5E O4E C1E -177.8(15) . . . . ?
C4E C5E O4E C1E 59(2) . . . . ?
C3E C4E O6E C7E 112.2(18) . . . . ?
C5E C4E O6E C7E -125.9(18) . . . . ?
C4E O6E C7E O9E 108.6(17) . . . . ?
C4E O6E C7E C8E -131.5(16) . . . . ?
O9E C7E C8E O7E 178.2(15) . . . . ?
O6E C7E C8E O7E 57.4(19) . . . . ?
O9E C7E C8E C9E 57(2) . . . . ?
O6E C7E C8E C9E -64.2(18) . . . . ?
O7E C8E C9E O8E 65(2) . . . . ?
C7E C8E C9E O8E -173.0(15) . . . . ?
O7E C8E C9E C10E 177.9(15) . . . . ?
C7E C8E C9E C10E -60.4(19) . . . . ?
O8E C9E C10E O11E -63.9(19) . . . . ?
C8E C9E C10E O11E -178.2(14) . . . . ?
O8E C9E C10E C11E 179.6(16) . . . . ?
C8E C9E C10E C11E 65.3(19) . . . . ?
O11E C10E C11E O9E -179.6(14) . . . . ?
C9E C10E C11E O9E -64.9(19) . . . . ?
O11E C10E C11E C12E 65(2) . . . . ?
C9E C10E C11E C12E 179.4(16) . . . . ?
O9E C11E C12E O10E -60(2) . . . . ?
C10E C11E C12E O10E 56(2) . . . . ?
O6E C7E O9E C11E 59.5(19) . . . . ?
C8E C7E O9E C11E -58.3(19) . . . . ?
C10E C11E O9E C7E 62.0(18) . . . . ?
C12E C11E O9E C7E -175.7(14) . . . . ?
C11E C10E O11E C13E -113.6(18) . . . . ?
C9E C10E O11E C13E 130.5(17) . . . . ?
C10E O11E C13E O14E 112.9(18) . . . . ?
C10E O11E C13E C14E -126.0(16) . . . . ?
O14E C13E C14E O12E 177.7(16) . . . . ?
O11E C13E C14E O12E 57(2) . . . . ?
O14E C13E C14E C15E 57(2) . . . . ?
O11E C13E C14E C15E -63(2) . . . . ?
O12E C14E C15E O13E 59(2) . . . . ?
C13E C14E C15E O13E -176.8(17) . . . . ?
O12E C14E C15E C16E 179.2(16) . . . . ?
C13E C14E C15E C16E -57(2) . . . . ?
O13E C15E C16E O16E -65(2) . . . . ?
C14E C15E C16E O16E 177.9(16) . . . . ?
O13E C15E C16E C17E 174.6(17) . . . . ?
C14E C15E C16E C17E 58(2) . . . . ?
O16E C16E C17E O14E -174.6(16) . . . . ?
C15E C16E C17E O14E -57(2) . . . . ?
O16E C16E C17E C18E 73(2) . . . . ?
C15E C16E C17E C18E -169.7(18) . . . . ?
O14E C17E C18E O15E 68(2) . . . . ?
C16E C17E C18E O15E -176.2(17) . . . . ?
O11E C13E O14E C17E 60(2) . . . . ?
C14E C13E O14E C17E -58(2) . . . . ?
C16E C17E O14E C13E 57(2) . . . . ?
C18E C17E O14E C13E 176.7(15) . . . . ?
C17E C16E O16E C19E -107(2) . . . . ?
C15E C16E O16E C19E 132.8(17) . . . . ?
C16E O16E C19E O19E 115.0(18) . . . . ?
C16E O16E C19E C20E -118.5(18) . . . . ?
O19E C19E C20E O17E 177.3(16) . . . . ?
O16E C19E C20E O17E 51(2) . . . . ?
O19E C19E C20E C21E 56(2) . . . . ?
O16E C19E C20E C21E -70(2) . . . . ?
O17E C20E C21E O18E 63(2) . . . . ?
C19E C20E C21E O18E -172.8(17) . . . . ?
O17E C20E C21E C22E -178.3(16) . . . . ?
C19E C20E C21E C22E -54(2) . . . . ?
O18E C21E C22E O21E -64(2) . . . . ?
C20E C21E C22E O21E 178.0(16) . . . . ?
O18E C21E C22E C23E 176.0(18) . . . . ?
C20E C21E C22E C23E 58(2) . . . . ?
O21E C22E C23E O19E -177.7(16) . . . . ?
C21E C22E C23E O19E -59(2) . . . . ?
O21E C22E C23E C24E 59(3) . . . . ?
C21E C22E C23E C24E 177.5(18) . . . . ?
O19E C23E C24E O20E -65(2) . . . . ?
C22E C23E C24E O20E 58(3) . . . . ?
O16E C19E O19E C23E 67(2) . . . . ?
C20E C19E O19E C23E -58(2) . . . . ?
C22E C23E O19E C19E 59(2) . . . . ?
C24E C23E O19E C19E -169.9(15) . . . . ?
C23E C22E O21E C25E -109(2) . . . . ?
C21E C22E O21E C25E 130.4(18) . . . . ?
C22E O21E C25E O24E 108.8(19) . . . . ?
C22E O21E C25E C26E -130.1(17) . . . . ?
O24E C25E C26E O22E 179.7(17) . . . . ?
O21E C25E C26E O22E 60(2) . . . . ?
O24E C25E C26E C27E 54(2) . . . . ?
O21E C25E C26E C27E -66(2) . . . . ?
O22E C26E C27E O23E 65(2) . . . . ?
C25E C26E C27E O23E -171.0(17) . . . . ?
O22E C26E C27E C28E -175.2(18) . . . . ?
C25E C26E C27E C28E -51(2) . . . . ?
O23E C27E C28E O26E -61(3) . . . . ?
C26E C27E C28E O26E 178.8(19) . . . . ?
O23E C27E C28E C29E 175(2) . . . . ?
C26E C27E C28E C29E 55(3) . . . . ?
O26E C28E C29E O24E 178.2(17) . . . . ?
C27E C28E C29E O24E -58(3) . . . . ?
O26E C28E C29E C30E 63(3) . . . . ?
C27E C28E C29E C30E -173(2) . . . . ?
O24E C29E C30E O25E 71(2) . . . . ?
C28E C29E C30E O25E -174(2) . . . . ?
O21E C25E O24E C29E 60(2) . . . . ?
C26E C25E O24E C29E -60(2) . . . . ?
C28E C29E O24E C25E 59(2) . . . . ?
C30E C29E O24E C25E 177.6(16) . . . . ?
C27E C28E O26E C31E 130(2) . . . . ?
C29E C28E O26E C31E -103(2) . . . . ?
C28E O26E C31E O29E 108(2) . . . . ?
C28E O26E C31E C32E -128(2) . . . . ?
O29E C31E C32E O27E 170.1(18) . . . . ?
O26E C31E C32E O27E 50(2) . . . . ?
O29E C31E C32E C33E 55(2) . . . . ?
O26E C31E C32E C33E -65(2) . . . . ?
O27E C32E C33E O28E 62(2) . . . . ?
C31E C32E C33E O28E 179.9(19) . . . . ?
O27E C32E C33E C34E -173.1(19) . . . . ?
C31E C32E C33E C34E -56(2) . . . . ?
O28E C33E C34E C35E -175(2) . . . . ?
C32E C33E C34E C35E 65(2) . . . . ?
O28E C33E C34E O31E -63(3) . . . . ?
C32E C33E C34E O31E 176.0(17) . . . . ?
C33E C34E C35E O29E -66(2) . . . . ?
O31E C34E C35E O29E -176.4(16) . . . . ?
C33E C34E C35E C36E 180(2) . . . . ?
O31E C34E C35E C36E 70(3) . . . . ?
O29E C35E C36E O30E -71(2) . . . . ?
C34E C35E C36E O30E 43(3) . . . . ?
O26E C31E O29E C35E 63(2) . . . . ?
C32E C31E O29E C35E -59(2) . . . . ?
C36E C35E O29E C31E -173.7(18) . . . . ?
C34E C35E O29E C31E 61(2) . . . . ?
C33E C34E O31E C37E 115.9(19) . . . . ?
C35E C34E O31E C37E -128.2(18) . . . . ?
C34E O31E C37E O34E 95.6(19) . . . . ?
C34E O31E C37E C38E -141.2(16) . . . . ?
O34E C37E C38E O32E 176.1(17) . . . . ?
O31E C37E C38E O32E 55(2) . . . . ?
O34E C37E C38E C39E 54(2) . . . . ?
O31E C37E C38E C39E -67(2) . . . . ?
O32E C38E C39E O33E 67(2) . . . . ?
C37E C38E C39E O33E -170.0(16) . . . . ?
O32E C38E C39E C40E -177.9(17) . . . . ?
C37E C38E C39E C40E -55(2) . . . . ?
O33E C39E C40E O36E -66(2) . . . . ?
C38E C39E C40E O36E -178.3(16) . . . . ?
O33E C39E C40E C41E 173.2(16) . . . . ?
C38E C39E C40E C41E 61(2) . . . . ?
O36E C40E C41E O34E -179.8(15) . . . . ?
C39E C40E C41E O34E -62(2) . . . . ?
O36E C40E C41E C42E 58(2) . . . . ?
C39E C40E C41E C42E 175.4(17) . . . . ?
O34E C41E C42E O35E -69(2) . . . . ?
C40E C41E C42E O35E 51(2) . . . . ?
O31E C37E O34E C41E 61(2) . . . . ?
C38E C37E O34E C41E -58(2) . . . . ?
C40E C41E O34E C37E 61(2) . . . . ?
C42E C41E O34E C37E -173.5(16) . . . . ?
C41E C40E O36E C43E -107.6(19) . . . . ?
C39E C40E O36E C43E 132.7(17) . . . . ?
C40E O36E C43E O39E 110.5(18) . . . . ?
C40E O36E C43E C44E -126.3(17) . . . . ?
O39E C43E C44E O37E -179.4(15) . . . . ?
O36E C43E C44E O37E 56.5(19) . . . . ?
O39E C43E C44E C45E 63(2) . . . . ?
O36E C43E C44E C45E -61.0(19) . . . . ?
O37E C44E C45E O38E 63(2) . . . . ?
C43E C44E C45E O38E -178.4(16) . . . . ?
O37E C44E C45E C46E -178.8(15) . . . . ?
C43E C44E C45E C46E -60.0(19) . . . . ?
C1E O1E C46E C47E -110.4(17) . . . . ?
C1E O1E C46E C45E 132.6(16) . . . . ?
O38E C45E C46E O1E -61.8(19) . . . . ?
C44E C45E C46E O1E 175.0(14) . . . . ?
O38E C45E C46E C47E -174.2(16) . . . . ?
C44E C45E C46E C47E 63(2) . . . . ?
O1E C46E C47E O39E -173.4(15) . . . . ?
C45E C46E C47E O39E -63(2) . . . . ?
O1E C46E C47E C48E 77(2) . . . . ?
C45E C46E C47E C48E -171.9(18) . . . . ?
O39E C47E C48E O40E 65(2) . . . . ?
C46E C47E C48E O40E 176.0(18) . . . . ?
O36E C43E O39E C47E 59.8(19) . . . . ?
C44E C43E O39E C47E -63.3(19) . . . . ?
C46E C47E O39E C43E 61(2) . . . . ?
C48E C47E O39E C43E 176.5(15) . . . . ?
C46F O1F C1F O4F 110.0(18) . . . . ?
C46F O1F C1F C2F -133.6(16) . . . . ?
O4F C1F C2F O2F 176.0(16) . . . . ?
O1F C1F C2F O2F 58.0(19) . . . . ?
O4F C1F C2F C3F 56(2) . . . . ?
O1F C1F C2F C3F -61.6(19) . . . . ?
O2F C2F C3F O3F 69(2) . . . . ?
C1F C2F C3F O3F -173.3(15) . . . . ?
O2F C2F C3F C4F -179.0(16) . . . . ?
C1F C2F C3F C4F -61.4(19) . . . . ?
O3F C3F C4F C5F 177.0(16) . . . . ?
C2F C3F C4F C5F 64(2) . . . . ?
O3F C3F C4F O6F -73.7(18) . . . . ?
C2F C3F C4F O6F 173.3(15) . . . . ?
O6F C4F C5F O4F -172.2(14) . . . . ?
C3F C4F C5F O4F -66(2) . . . . ?
O6F C4F C5F C6F 67(2) . . . . ?
C3F C4F C5F C6F 173.4(17) . . . . ?
O4F C5F C6F O5F -66(2) . . . . ?
C4F C5F C6F O5F 55(2) . . . . ?
O1F C1F O4F C5F 58(2) . . . . ?
C2F C1F O4F C5F -57(2) . . . . ?
C4F C5F O4F C1F 64(2) . . . . ?
C6F C5F O4F C1F -170.5(16) . . . . ?
C5F C4F O6F C7F -130.1(15) . . . . ?
C3F C4F O6F C7F 120.5(15) . . . . ?
C4F O6F C7F O9F 84.6(17) . . . . ?
C4F O6F C7F C8F -152.3(14) . . . . ?
O9F C7F C8F O7F 177.4(15) . . . . ?
O6F C7F C8F O7F 56(2) . . . . ?
O9F C7F C8F C9F 54(2) . . . . ?
O6F C7F C8F C9F -68.0(19) . . . . ?
O7F C8F C9F O8F 62(2) . . . . ?
C7F C8F C9F O8F -172.1(15) . . . . ?
O7F C8F C9F C10F -179.7(16) . . . . ?
C7F C8F C9F C10F -54(2) . . . . ?
O8F C9F C10F O11F -64.1(19) . . . . ?
C8F C9F C10F O11F 176.8(15) . . . . ?
O8F C9F C10F C11F 179.6(15) . . . . ?
C8F C9F C10F C11F 61(2) . . . . ?
O11F C10F C11F O9F 179.9(14) . . . . ?
C9F C10F C11F O9F -66.2(19) . . . . ?
O11F C10F C11F C12F 61(2) . . . . ?
C9F C10F C11F C12F 175.0(15) . . . . ?
O9F C11F C12F O10F -68.2(19) . . . . ?
C10F C11F C12F O10F 51(2) . . . . ?
O6F C7F O9F C11F 63.4(18) . . . . ?
C8F C7F O9F C11F -56(2) . . . . ?
C10F C11F O9F C7F 63.7(18) . . . . ?
C12F C11F O9F C7F -172.1(14) . . . . ?
C11F C10F O11F C13F -110.9(17) . . . . ?
C9F C10F O11F C13F 133.5(16) . . . . ?
C10F O11F C13F O14F 111.1(17) . . . . ?
C10F O11F C13F C14F -126.6(16) . . . . ?
O14F C13F C14F O12F -175.3(14) . . . . ?
O11F C13F C14F O12F 60.0(18) . . . . ?
O14F C13F C14F C15F 64.8(19) . . . . ?
O11F C13F C14F C15F -59.9(18) . . . . ?
O12F C14F C15F O13F 67.4(19) . . . . ?
C13F C14F C15F O13F -174.9(15) . . . . ?
O12F C14F C15F C16F -177.1(14) . . . . ?
C13F C14F C15F C16F -59.4(18) . . . . ?
O13F C15F C16F O16F -66.5(17) . . . . ?
C14F C15F C16F O16F 175.3(14) . . . . ?
O13F C15F C16F C17F 177.2(15) . . . . ?
C14F C15F C16F C17F 59(2) . . . . ?
O16F C16F C17F O14F -171.2(15) . . . . ?
C15F C16F C17F O14F -61(2) . . . . ?
O16F C16F C17F C18F 79(2) . . . . ?
C15F C16F C17F C18F -170.9(17) . . . . ?
O14F C17F C18F O15F 68(2) . . . . ?
C16F C17F C18F O15F -179.1(19) . . . . ?
O11F C13F O14F C17F 54.9(19) . . . . ?
C14F C13F O14F C17F -67.3(18) . . . . ?
C16F C17F O14F C13F 64.2(19) . . . . ?
C18F C17F O14F C13F 178.3(15) . . . . ?
C17F C16F O16F C19F -106.5(17) . . . . ?
C15F C16F O16F C19F 137.4(15) . . . . ?
C16F O16F C19F O19F 115.7(16) . . . . ?
C16F O16F C19F C20F -122.2(16) . . . . ?
O19F C19F C20F O17F 172.9(15) . . . . ?
O16F C19F C20F O17F 51(2) . . . . ?
O19F C19F C20F C21F 52(2) . . . . ?
O16F C19F C20F C21F -70(2) . . . . ?
O17F C20F C21F O18F 59(2) . . . . ?
C19F C20F C21F O18F -178.2(17) . . . . ?
O17F C20F C21F C22F -174.4(15) . . . . ?
C19F C20F C21F C22F -52(2) . . . . ?
O18F C21F C22F O21F -63(2) . . . . ?
C20F C21F C22F O21F 172.2(14) . . . . ?
O18F C21F C22F C23F -176.8(17) . . . . ?
C20F C21F C22F C23F 58(2) . . . . ?
C21F C22F C23F O19F -63(2) . . . . ?
O21F C22F C23F O19F -175.8(15) . . . . ?
C21F C22F C23F C24F -175.3(18) . . . . ?
O21F C22F C23F C24F 72(2) . . . . ?
O19F C23F C24F O20F 70(2) . . . . ?
C22F C23F C24F O20F -176.9(18) . . . . ?
O16F C19F O19F C23F 62.1(19) . . . . ?
C20F C19F O19F C23F -60(2) . . . . ?
C22F C23F O19F C19F 64(2) . . . . ?
C24F C23F O19F C19F -178.7(14) . . . . ?
C21F C22F O21F C25F 108.0(18) . . . . ?
C23F C22F O21F C25F -134.9(17) . . . . ?
C22F O21F C25F O24F 103.7(18) . . . . ?
C22F O21F C25F C26F -135.4(16) . . . . ?
O24F C25F C26F O22F 176.4(17) . . . . ?
O21F C25F C26F O22F 55(2) . . . . ?
O24F C25F C26F C27F 52(2) . . . . ?
O21F C25F C26F C27F -69(2) . . . . ?
O22F C26F C27F O23F 64(2) . . . . ?
C25F C26F C27F O23F -168.6(17) . . . . ?
O22F C26F C27F C28F 177.0(17) . . . . ?
C25F C26F C27F C28F -56(2) . . . . ?
O23F C27F C28F O26F -67(2) . . . . ?
C26F C27F C28F O26F 177.6(16) . . . . ?
O23F C27F C28F C29F 175.5(17) . . . . ?
C26F C27F C28F C29F 60(2) . . . . ?
O26F C28F C29F O24F -177.4(17) . . . . ?
C27F C28F C29F O24F -62(2) . . . . ?
O26F C28F C29F C30F 65(2) . . . . ?
C27F C28F C29F C30F -179.3(18) . . . . ?
O24F C29F C30F O25F -55(2) . . . . ?
C28F C29F C30F O25F 63(2) . . . . ?
O21F C25F O24F C29F 64(2) . . . . ?
C26F C25F O24F C29F -54(2) . . . . ?
C28F C29F O24F C25F 60(2) . . . . ?
C30F C29F O24F C25F -176.5(16) . . . . ?
C29F C28F O26F C31F -115(2) . . . . ?
C27F C28F O26F C31F 127.8(19) . . . . ?
C28F O26F C31F O29F 112(2) . . . . ?
C28F O26F C31F C32F -130.7(18) . . . . ?
O29F C31F C32F O27F 178.2(19) . . . . ?
O26F C31F C32F O27F 62(2) . . . . ?
O29F C31F C32F C33F 59(2) . . . . ?
O26F C31F C32F C33F -57(2) . . . . ?
O27F C32F C33F O28F 64(2) . . . . ?
C31F C32F C33F O28F -174(2) . . . . ?
O27F C32F C33F C34F 179(2) . . . . ?
C31F C32F C33F C34F -58(2) . . . . ?
O28F C33F C34F O31F -70(2) . . . . ?
C32F C33F C34F O31F 176.3(18) . . . . ?
O28F C33F C34F C35F 172(2) . . . . ?
C32F C33F C34F C35F 59(3) . . . . ?
O31F C34F C35F O29F -172.9(19) . . . . ?
C33F C34F C35F O29F -59(3) . . . . ?
O31F C34F C35F C36F 75(3) . . . . ?
C33F C34F C35F C36F -171(2) . . . . ?
O29F C35F C36F O30F 78(3) . . . . ?
C34F C35F C36F O30F -167(2) . . . . ?
O26F C31F O29F C35F 57(2) . . . . ?
C32F C31F O29F C35F -58(2) . . . . ?
C34F C35F O29F C31F 58(3) . . . . ?
C36F C35F O29F C31F 175.6(18) . . . . ?
C33F C34F O31F C37F 132(2) . . . . ?
C35F C34F O31F C37F -109(2) . . . . ?
C34F O31F C37F O34F 114(2) . . . . ?
C34F O31F C37F C38F -123(2) . . . . ?
O34F C37F C38F O32F 173.7(19) . . . . ?
O31F C37F C38F O32F 54(2) . . . . ?
O34F C37F C38F C39F 55(2) . . . . ?
O31F C37F C38F C39F -65(2) . . . . ?
O32F C38F C39F O33F 69(2) . . . . ?
C37F C38F C39F O33F -170.2(19) . . . . ?
O32F C38F C39F C40F -175.0(19) . . . . ?
C37F C38F C39F C40F -54(2) . . . . ?
O33F C39F C40F O36F -69(2) . . . . ?
C38F C39F C40F O36F 178.6(18) . . . . ?
O33F C39F C40F C41F 172(2) . . . . ?
C38F C39F C40F C41F 60(3) . . . . ?
O36F C40F C41F O34F -177.6(18) . . . . ?
C39F C40F C41F O34F -62(3) . . . . ?
O36F C40F C41F C42F 68(3) . . . . ?
C39F C40F C41F C42F -177(2) . . . . ?
O34F C41F C42F O35F -64(3) . . . . ?
C40F C41F C42F O35F 51(3) . . . . ?
O31F C37F O34F C41F 61(2) . . . . ?
C38F C37F O34F C41F -60(2) . . . . ?
C40F C41F O34F C37F 62(2) . . . . ?
C42F C41F O34F C37F -175.8(18) . . . . ?
C39F C40F O36F C43F 127(2) . . . . ?
C41F C40F O36F C43F -114(2) . . . . ?
C40F O36F C43F O39F 108(2) . . . . ?
C40F O36F C43F C44F -127.6(19) . . . . ?
O39F C43F C44F O37F 169.8(18) . . . . ?
O36F C43F C44F O37F 47(2) . . . . ?
O39F C43F C44F C45F 51(2) . . . . ?
O36F C43F C44F C45F -72(2) . . . . ?
O37F C44F C45F O38F 70(2) . . . . ?
C43F C44F C45F O38F -170.8(18) . . . . ?
O37F C44F C45F C46F -170.4(18) . . . . ?
C43F C44F C45F C46F -51(2) . . . . ?
C1F O1F C46F C47F -102(2) . . . . ?
C1F O1F C46F C45F 143.4(16) . . . . ?
O38F C45F C46F O1F -67(2) . . . . ?
C44F C45F C46F O1F 175.0(17) . . . . ?
O38F C45F C46F C47F 177(2) . . . . ?
C44F C45F C46F C47F 59(2) . . . . ?
O1F C46F C47F O39F -169.2(16) . . . . ?
C45F C46F C47F O39F -63(2) . . . . ?
O1F C46F C47F C48F 72(3) . . . . ?
C45F C46F C47F C48F 178(2) . . . . ?
O39F C47F C48F O40F -85(2) . . . . ?
C46F C47F C48F O40F 33(3) . . . . ?
O36F C43F O39F C47F 63(2) . . . . ?
C44F C43F O39F C47F -59(2) . . . . ?
C46F C47F O39F C43F 64(2) . . . . ?
C48F C47F O39F C43F -168.6(17) . . . . ?
