# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010


data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'Whetstine, Jena'
'Kline, Katrina'
'Fowler, Drew'
'Ragan, Cheryl'
'Barnes, Charles'
'Atwood, Jerry L.'
'Tucker, Sheryl'

_publ_contact_author_name        'Atwood, Jerry L.'
_publ_contact_author_email       atwoodj@missouri.edu

_publ_section_title              
;
Spectroscopic Investigations of Pyrene Butanol Encapsulated
in C-hexylpyrogallol[4]arene Nanocapsules
;

# Attachment '- FIX.CIF'

data_PgC6PyrBtOH
_database_code_depnum_ccdc_archive 'CCDC 778689'
#TrackingRef '- FIX.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C345.28 H450.21 N4 O74.72'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         5852.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5278(6)
_cell_length_b                   22.6384(7)
_cell_length_c                   23.5862(7)
_cell_angle_alpha                69.145(2)
_cell_angle_beta                 69.485(2)
_cell_angle_gamma                71.748(2)
_cell_volume                     8911.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9101
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3148
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
G\"ottingen, Germany).
;

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            43305
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         23.25
_reflns_number_total             25173
_reflns_number_gt                12899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
This structure includes considerable disorder and a number of restraints
were required to construct a model which would converge with chemically
reasonable geometries. While the pyrene entity of the chromophore was
clearly observed in initial fourier maps, it proved necessary to restrain
the geometry to allow refinement to progress, and the side chain could not
be localized with confidennce. All the aliphatic side chains were
refined using DFIX and DANG instructions to retain reasonable geometry,
and some of the carbons which could not be located were placed at
calculated positions, restrained using DFIX and DANG instructions, and
prevented from moving to conflicting positions using DFIX -n instructions,
though a number of close H--H contacts remain. These carbons and a number
of other atoms were refined with fixed isotropic thermal parameters.
Some disordered solvent atoms were arbitrarily assigned scattering
factors and refined with varying occupancies.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25173
_refine_ls_number_parameters     1808
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.1810
_refine_ls_wR_factor_ref         0.5175
_refine_ls_wR_factor_gt          0.4634
_refine_ls_goodness_of_fit_ref   1.815
_refine_ls_restrained_S_all      1.823
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6287(3) 0.4098(3) 0.1631(2) 0.0774(17) Uani 1 1 d . . .
H1O H 0.6594 0.4264 0.1666 0.093 Uiso 1 1 calc R . .
C1 C 0.4479(4) 0.4924(4) 0.1299(3) 0.058(2) Uani 1 1 d . . .
H1 H 0.4064 0.4823 0.1261 0.069 Uiso 1 1 calc R . .
O2 O 0.6258(4) 0.5363(4) 0.1499(3) 0.108(2) Uani 1 1 d . . .
H2O H 0.6585 0.5026 0.1585 0.130 Uiso 1 1 calc R . .
C2 C 0.5087(4) 0.4418(4) 0.1428(3) 0.058(2) Uani 1 1 d . . .
O3 O 0.5063(4) 0.6333(3) 0.1251(3) 0.098(2) Uani 1 1 d . . .
H3O H 0.5456 0.6343 0.1313 0.118 Uiso 1 1 calc R . .
C3 C 0.5676(4) 0.4571(4) 0.1500(3) 0.059(2) Uani 1 1 d . . .
O4 O 0.3749(4) 0.6967(3) 0.1747(3) 0.102(2) Uani 1 1 d . . .
H4O H 0.3677 0.7198 0.1982 0.122 Uiso 1 1 calc R . .
C4 C 0.5663(5) 0.5202(5) 0.1447(4) 0.071(2) Uani 1 1 d . . .
O5 O 0.2682(5) 0.7108(3) 0.2826(3) 0.131(3) Uani 1 1 d . . .
H5O H 0.2322 0.7108 0.3151 0.158 Uiso 1 1 calc R . .
C5 C 0.5068(6) 0.5694(5) 0.1306(3) 0.072(2) Uani 1 1 d . . .
O6 O 0.1564(4) 0.6442(3) 0.3334(3) 0.119(3) Uani 1 1 d . . .
H6O H 0.1255 0.6208 0.3442 0.143 Uiso 1 1 calc R . .
C6 C 0.4455(5) 0.5568(4) 0.1225(3) 0.061(2) Uani 1 1 d . . .
O7 O 0.0968(3) 0.5371(3) 0.4093(3) 0.0892(19) Uani 1 1 d . . .
H7O H 0.0869 0.5259 0.4488 0.107 Uiso 1 1 calc R . .
C7 C 0.3784(5) 0.6114(4) 0.1081(3) 0.063(2) Uani 1 1 d . . .
H7 H 0.3977 0.6522 0.0887 0.076 Uiso 1 1 calc R . .
O8 O 0.1337(4) 0.4186(4) 0.4932(3) 0.119(3) Uani 1 1 d . . .
H8O H 0.1075 0.4545 0.4983 0.143 Uiso 1 1 calc R . .
C8 C 0.2628(4) 0.5852(3) 0.1944(3) 0.0559(19) Uani 1 1 d . . .
H8 H 0.2626 0.5555 0.1744 0.067 Uiso 1 1 calc R . .
O9 O 0.2244(3) 0.3133(3) 0.4511(3) 0.093(2) Uani 1 1 d . . .
H9O H 0.2060 0.3180 0.4875 0.112 Uiso 1 1 calc R . .
C9 C 0.3199(5) 0.6198(4) 0.1669(3) 0.058(2) Uani 1 1 d . . .
O10 O 0.3671(3) 0.2525(4) 0.4049(3) 0.114(3) Uani 1 1 d . . .
H10O H 0.3993 0.2352 0.4254 0.137 Uiso 1 1 calc R . .
C10 C 0.3196(6) 0.6614(4) 0.1983(4) 0.078(3) Uani 1 1 d . . .
O11 O 0.5169(4) 0.2477(4) 0.3683(4) 0.142(3) Uani 1 1 d . . .
H11O H 0.5623 0.2488 0.3512 0.170 Uiso 1 1 calc R . .
C11 C 0.2655(7) 0.6679(4) 0.2529(5) 0.087(3) Uani 1 1 d . . .
O12 O 0.5874(3) 0.3020(3) 0.2444(4) 0.117(3) Uani 1 1 d . . .
H12O H 0.6042 0.2810 0.2759 0.141 Uiso 1 1 calc R . .
C12 C 0.2102(6) 0.6345(4) 0.2783(4) 0.081(3) Uani 1 1 d . . .
O13 O 0.5769(3) 0.7188(3) 0.1240(3) 0.0906(19) Uani 1 1 d . . .
H13O H 0.5871 0.6791 0.1269 0.109 Uiso 1 1 calc R . .
C13 C 0.2063(5) 0.5914(4) 0.2488(3) 0.065(2) Uani 1 1 d . . .
O14 O 0.6968(4) 0.6216(3) 0.1505(4) 0.108(2) Uani 1 1 d . . .
H14O H 0.6583 0.6210 0.1427 0.130 Uiso 1 1 calc R . .
C14 C 0.1422(4) 0.5549(4) 0.2760(3) 0.062(2) Uani 1 1 d . . .
H14 H 0.0987 0.5814 0.3005 0.075 Uiso 1 1 calc R . .
O15 O 0.8104(3) 0.6458(3) 0.1739(3) 0.0834(18) Uani 1 1 d . . .
H15O H 0.8031 0.6119 0.1722 0.100 Uiso 1 1 calc R . .
C15 C 0.2059(4) 0.4350(4) 0.3024(3) 0.0553(19) Uani 1 1 d . . .
H15 H 0.2213 0.4385 0.2586 0.066 Uiso 1 1 calc R . .
O16 O 0.8556(3) 0.6547(3) 0.2651(3) 0.0744(16) Uani 1 1 d . . .
H16O H 0.8639 0.6237 0.2963 0.089 Uiso 1 1 calc R . .
C16 C 0.1634(4) 0.4898(4) 0.3229(3) 0.0540(19) Uani 1 1 d . . .
O17 O 0.8203(4) 0.6460(3) 0.3903(3) 0.106(2) Uani 1 1 d . . .
H17O H 0.8412 0.6171 0.3715 0.127 Uiso 1 1 calc R . .
C17 C 0.1404(4) 0.4829(4) 0.3862(4) 0.063(2) Uani 1 1 d . . .
O18 O 0.7560(4) 0.7511(3) 0.4329(3) 0.0851(18) Uani 1 1 d . . .
H18O H 0.7347 0.7868 0.4410 0.102 Uiso 1 1 calc R . .
C18 C 0.1592(5) 0.4228(5) 0.4291(4) 0.066(2) Uani 1 1 d . . .
O19 O 0.6244(5) 0.8261(3) 0.4811(3) 0.121(3) Uani 1 1 d . . .
H19O H 0.5952 0.8128 0.5164 0.145 Uiso 1 1 calc R . .
C19 C 0.2029(4) 0.3714(4) 0.4072(4) 0.063(2) Uani 1 1 d . . .
O20 O 0.4729(6) 0.8337(4) 0.5157(4) 0.163(4) Uani 1 1 d . . .
H20O H 0.4269 0.8411 0.5191 0.195 Uiso 1 1 calc R . .
C20 C 0.2264(4) 0.3752(4) 0.3445(4) 0.058(2) Uani 1 1 d . . .
O21 O 0.3902(4) 0.8950(3) 0.4326(4) 0.122(3) Uani 1 1 d . . .
H21O H 0.3794 0.8761 0.4713 0.147 Uiso 1 1 calc R . .
C21 C 0.2739(4) 0.3165(4) 0.3212(4) 0.067(2) Uani 1 1 d . . .
H21 H 0.2661 0.2778 0.3582 0.081 Uiso 1 1 calc R . .
O22 O 0.3394(4) 0.8795(3) 0.3493(4) 0.130(3) Uani 1 1 d . . .
H22O H 0.3106 0.8550 0.3574 0.157 Uiso 1 1 calc R . .
C22 C 0.3940(4) 0.3427(4) 0.2388(4) 0.059(2) Uani 1 1 d . . .
H22 H 0.3655 0.3661 0.2091 0.071 Uiso 1 1 calc R . .
O23 O 0.3374(4) 0.7968(4) 0.2884(4) 0.136(3) Uani 1 1 d . . .
H23O H 0.3081 0.8060 0.3215 0.163 Uiso 1 1 calc R . .
C23 C 0.3571(4) 0.3140(4) 0.2996(4) 0.063(2) Uani 1 1 d . . .
O24 O 0.4418(3) 0.7820(3) 0.1811(4) 0.104(2) Uani 1 1 d . . .
H24O H 0.4051 0.7647 0.2029 0.124 Uiso 1 1 calc R . .
C24 C 0.4009(5) 0.2807(4) 0.3439(5) 0.082(3) Uani 1 1 d . . .
O25 O 0.8756(4) 0.5200(4) 0.2016(5) 0.151(4) Uani 1 1 d . . .
H25O H 0.8362 0.5442 0.1926 0.181 Uiso 1 1 calc R . .
C25 C 0.4758(5) 0.2791(5) 0.3220(6) 0.099(3) Uani 1 1 d . . .
O26 O 0.7601(5) 0.4913(4) 0.1823(6) 0.208(6) Uani 1 1 d . . .
H26O H 0.7679 0.5272 0.1782 0.250 Uiso 1 1 calc R . .
C26 C 0.5100(4) 0.3070(4) 0.2619(5) 0.078(3) Uani 1 1 d . . .
O27 O 0.7603(4) 0.3671(4) 0.1942(4) 0.117(3) Uani 1 1 d . . .
H27O H 0.7312 0.4027 0.1834 0.141 Uiso 1 1 calc R . .
C27 C 0.4704(4) 0.3392(4) 0.2190(4) 0.063(2) Uani 1 1 d . . .
O28 O 0.7221(4) 0.2559(3) 0.2726(3) 0.096(2) Uani 1 1 d . . .
H28O H 0.6773 0.2530 0.2904 0.115 Uiso 1 1 calc R . .
C28 C 0.5094(4) 0.3715(4) 0.1513(4) 0.064(2) Uani 1 1 d . . .
H28 H 0.5631 0.3481 0.1436 0.076 Uiso 1 1 calc R . .
O29 O 0.6549(3) 0.1949(4) 0.3925(4) 0.116(3) Uani 1 1 d . . .
H29O H 0.6414 0.1743 0.4306 0.140 Uiso 1 1 calc R . .
C29 C 0.3516(5) 0.6044(4) 0.0595(4) 0.070(2) Uani 1 1 d D . .
H29A H 0.3267 0.5672 0.0786 0.084 Uiso 1 1 calc R . .
H29B H 0.3956 0.5939 0.0249 0.084 Uiso 1 1 calc R . .
O30 O 0.7348(3) 0.1306(3) 0.4797(3) 0.0766(16) Uani 1 1 d . . .
H30O H 0.6892 0.1361 0.4827 0.092 Uiso 1 1 calc R . .
C30 C 0.2978(6) 0.6634(5) 0.0319(4) 0.091(3) Uani 1 1 d D . .
H30A H 0.2518 0.6715 0.0659 0.109 Uiso 1 1 calc R . .
H30B H 0.3209 0.7014 0.0163 0.109 Uiso 1 1 calc R . .
O31 O 0.7787(3) 0.1572(3) 0.5607(3) 0.0917(19) Uani 1 1 d . . .
H31O H 0.7496 0.1700 0.5919 0.110 Uiso 1 1 calc R . .
C31 C 0.2765(6) 0.6583(6) -0.0203(4) 0.111(4) Uani 1 1 d D . .
H31A H 0.2628 0.6159 -0.0071 0.133 Uiso 1 1 calc R . .
H31B H 0.3213 0.6581 -0.0569 0.133 Uiso 1 1 calc R . .
O32 O 0.7832(3) 0.2431(4) 0.6137(3) 0.100(2) Uani 1 1 d . . .
H32O H 0.7912 0.2706 0.6255 0.120 Uiso 1 1 calc R . .
C32 C 0.2126(11) 0.7105(10) -0.0427(11) 0.250 Uiso 1 1 d D . .
H32A H 0.1869 0.6930 -0.0606 0.300 Uiso 1 1 calc R . .
H32B H 0.1757 0.7263 -0.0072 0.300 Uiso 1 1 calc R . .
O33 O 0.8974(3) 0.3070(3) 0.5672(3) 0.0809(18) Uani 1 1 d . . .
H33O H 0.8601 0.3069 0.5988 0.097 Uiso 1 1 calc R . .
C33 C 0.2445(12) 0.7613(10) -0.0892(11) 0.250 Uiso 1 1 d D . .
H33A H 0.2865 0.7440 -0.1215 0.300 Uiso 1 1 calc R . .
H33B H 0.2645 0.7822 -0.0698 0.300 Uiso 1 1 calc R . .
O34 O 0.9567(3) 0.4094(3) 0.4914(3) 0.092(2) Uani 1 1 d . . .
H34O H 0.9376 0.4469 0.4956 0.110 Uiso 1 1 calc R . .
C34 C 0.1823(13) 0.8132(11) -0.1212(11) 0.250 Uiso 1 1 d D . .
H34A H 0.2062 0.8436 -0.1590 0.375 Uiso 1 1 calc R . .
H34B H 0.1466 0.8370 -0.0914 0.375 Uiso 1 1 calc R . .
H34C H 0.1557 0.7909 -0.1328 0.375 Uiso 1 1 calc R . .
O35 O 0.9132(4) 0.5248(3) 0.4076(4) 0.130(3) Uani 1 1 d . . .
H35O H 0.9092 0.5162 0.4462 0.156 Uiso 1 1 calc R . .
C35 C 0.1158(4) 0.5489(4) 0.2241(3) 0.065(2) Uani 1 1 d D . .
H35A H 0.1589 0.5275 0.1954 0.078 Uiso 1 1 calc R . .
H35B H 0.0783 0.5215 0.2437 0.078 Uiso 1 1 calc R . .
O36 O 0.9295(3) 0.5317(3) 0.2867(4) 0.119(3) Uani 1 1 d . . .
H36O H 0.9105 0.5598 0.3065 0.143 Uiso 1 1 calc R . .
C36 C 0.0814(5) 0.6150(4) 0.1860(4) 0.085(3) Uani 1 1 d D . .
H36A H 0.0394 0.6368 0.2150 0.102 Uiso 1 1 calc R . .
H36B H 0.1195 0.6419 0.1657 0.102 Uiso 1 1 calc R . .
C37 C 0.0529(7) 0.6110(5) 0.1356(4) 0.105(4) Uani 1 1 d D . .
H37A H 0.0937 0.5864 0.1082 0.126 Uiso 1 1 calc R . .
H37B H 0.0115 0.5876 0.1557 0.126 Uiso 1 1 calc R . .
C38 C 0.0261(9) 0.6768(7) 0.0969(6) 0.172(7) Uani 1 1 d D . .
H38A H 0.0647 0.7027 0.0819 0.206 Uiso 1 1 calc R . .
H38B H -0.0200 0.6991 0.1225 0.206 Uiso 1 1 calc R . .
C39 C 0.0100(14) 0.6702(10) 0.0409(10) 0.250 Uiso 1 1 d D . .
H39A H 0.0571 0.6523 0.0128 0.300 Uiso 1 1 calc R . .
H39B H -0.0244 0.6405 0.0558 0.300 Uiso 1 1 calc R . .
C41 C 0.2457(4) 0.3087(4) 0.2708(4) 0.074(2) Uani 1 1 d D . .
H41A H 0.1904 0.3156 0.2848 0.089 Uiso 1 1 calc R . .
H41B H 0.2595 0.3421 0.2306 0.089 Uiso 1 1 calc R . .
C42 C 0.2786(6) 0.2423(5) 0.2599(7) 0.123(4) Uani 1 1 d D . .
H42A H 0.3334 0.2379 0.2413 0.148 Uiso 1 1 calc R . .
H42B H 0.2706 0.2093 0.3012 0.148 Uiso 1 1 calc R . .
C43 C 0.2474(10) 0.2284(7) 0.2184(9) 0.177(7) Uani 1 1 d D . .
H43A H 0.2646 0.2549 0.1746 0.212 Uiso 1 1 calc R . .
H43B H 0.1921 0.2407 0.2319 0.212 Uiso 1 1 calc R . .
C44 C 0.2715(14) 0.1565(9) 0.2201(11) 0.250 Uiso 1 1 d D . .
H44A H 0.2601 0.1520 0.1843 0.300 Uiso 1 1 calc R . .
H44B H 0.3265 0.1433 0.2132 0.300 Uiso 1 1 calc R . .
C45 C 0.2361(14) 0.1100(10) 0.2795(11) 0.250 Uiso 1 1 d D . .
H45A H 0.2569 0.1054 0.3140 0.300 Uiso 1 1 calc R . .
H45B H 0.1814 0.1270 0.2922 0.300 Uiso 1 1 calc R . .
C46 C 0.2514(14) 0.0468(10) 0.2683(11) 0.250 Uiso 1 1 d D . .
H46A H 0.2276 0.0168 0.3067 0.375 Uiso 1 1 calc R . .
H46B H 0.3056 0.0296 0.2569 0.375 Uiso 1 1 calc R . .
H46C H 0.2312 0.0517 0.2339 0.375 Uiso 1 1 calc R . .
C47 C 0.4792(4) 0.3649(4) 0.1016(4) 0.069(2) Uani 1 1 d D . .
H47A H 0.4243 0.3816 0.1118 0.083 Uiso 1 1 calc R . .
H47B H 0.5014 0.3922 0.0597 0.083 Uiso 1 1 calc R . .
C48 C 0.4962(5) 0.2959(4) 0.0985(5) 0.091(3) Uani 1 1 d D . .
H48A H 0.4748 0.2682 0.1404 0.109 Uiso 1 1 calc R . .
H48B H 0.5511 0.2794 0.0869 0.109 Uiso 1 1 calc R . .
C49 C 0.4631(7) 0.2923(5) 0.0497(6) 0.115(4) Uani 1 1 d D . .
H49A H 0.4872 0.3177 0.0073 0.138 Uiso 1 1 calc R . .
H49B H 0.4089 0.3120 0.0595 0.138 Uiso 1 1 calc R . .
C50 C 0.4745(13) 0.2213(9) 0.0486(12) 0.250 Uiso 1 1 d D . .
H50A H 0.4595 0.1941 0.0924 0.300 Uiso 1 1 calc R . .
H50B H 0.4411 0.2204 0.0256 0.300 Uiso 1 1 calc R . .
C51 C 0.5513(13) 0.1934(10) 0.0190(12) 0.250 Uiso 1 1 d D . .
H51A H 0.5873 0.1960 0.0385 0.300 Uiso 1 1 calc R . .
H51B H 0.5659 0.2142 -0.0269 0.300 Uiso 1 1 calc R . .
C52 C 0.5445(13) 0.1206(10) 0.0342(12) 0.250 Uiso 1 1 d D . .
H52A H 0.5909 0.0966 0.0117 0.375 Uiso 1 1 calc R . .
H52B H 0.5024 0.1205 0.0207 0.375 Uiso 1 1 calc R . .
H52C H 0.5359 0.1000 0.0797 0.375 Uiso 1 1 calc R . .
C53 C 0.6881(4) 0.8070(4) 0.1476(3) 0.059(2) Uani 1 1 d . . .
H53 H 0.6864 0.8494 0.1478 0.071 Uiso 1 1 calc R . .
C54 C 0.6292(4) 0.7966(4) 0.1342(3) 0.059(2) Uani 1 1 d . . .
C55 C 0.6334(5) 0.7336(4) 0.1354(4) 0.068(2) Uani 1 1 d . . .
C56 C 0.6943(5) 0.6836(4) 0.1491(4) 0.077(3) Uani 1 1 d . . .
C57 C 0.7515(5) 0.6970(4) 0.1608(4) 0.064(2) Uani 1 1 d . . .
C58 C 0.7481(4) 0.7588(4) 0.1605(3) 0.057(2) Uani 1 1 d . . .
C59 C 0.8141(4) 0.7731(4) 0.1730(3) 0.0574(19) Uani 1 1 d . . .
H59 H 0.8585 0.7375 0.1641 0.069 Uiso 1 1 calc R . .
C60 C 0.7595(4) 0.8202(4) 0.2668(4) 0.0554(19) Uani 1 1 d . . .
H60 H 0.7434 0.8603 0.2387 0.066 Uiso 1 1 calc R . .
C61 C 0.7966(4) 0.7681(4) 0.2427(3) 0.0504(18) Uani 1 1 d . . .
C62 C 0.8185(4) 0.7097(4) 0.2843(4) 0.060(2) Uani 1 1 d . . .
C63 C 0.8030(5) 0.7051(4) 0.3471(4) 0.067(2) Uani 1 1 d . . .
C64 C 0.7677(5) 0.7590(4) 0.3691(3) 0.063(2) Uani 1 1 d . . .
C65 C 0.7442(4) 0.8179(3) 0.3297(4) 0.0565(19) Uani 1 1 d . . .
C66 C 0.7054(5) 0.8779(4) 0.3533(4) 0.072(2) Uani 1 1 d . . .
H66 H 0.7202 0.8700 0.3923 0.086 Uiso 1 1 calc R . .
C67 C 0.5768(6) 0.9156(4) 0.3317(5) 0.079(3) Uani 1 1 d . . .
H67 H 0.6006 0.9343 0.2890 0.094 Uiso 1 1 calc R . .
C68 C 0.6200(6) 0.8843(4) 0.3733(4) 0.076(3) Uani 1 1 d . . .
C69 C 0.5839(7) 0.8576(4) 0.4363(4) 0.087(3) Uani 1 1 d . . .
C70 C 0.5087(8) 0.8614(5) 0.4559(5) 0.106(4) Uani 1 1 d . . .
C71 C 0.4652(6) 0.8936(4) 0.4110(5) 0.091(3) Uani 1 1 d . . .
C72 C 0.5003(6) 0.9211(4) 0.3492(4) 0.082(3) Uani 1 1 d . . .
C73 C 0.4517(5) 0.9545(4) 0.3008(5) 0.099(4) Uani 1 1 d . . .
H73 H 0.3990 0.9666 0.3261 0.119 Uiso 1 1 calc R . .
C74 C 0.5029(5) 0.9006(4) 0.2138(5) 0.072(3) Uani 1 1 d . . .
H74 H 0.5413 0.9245 0.1963 0.087 Uiso 1 1 calc R . .
C75 C 0.4511(5) 0.9088(4) 0.2682(5) 0.073(2) Uani 1 1 d . . .
C76 C 0.3950(5) 0.8743(5) 0.2947(5) 0.090(3) Uani 1 1 d . . .
C77 C 0.3941(5) 0.8318(5) 0.2640(6) 0.097(4) Uani 1 1 d . . .
C78 C 0.4463(5) 0.8243(4) 0.2096(5) 0.076(3) Uani 1 1 d . . .
C79 C 0.5027(4) 0.8595(4) 0.1825(4) 0.068(2) Uani 1 1 d . . .
C80 C 0.5639(5) 0.8490(4) 0.1207(4) 0.068(2) Uani 1 1 d . . .
H80 H 0.5403 0.8341 0.0982 0.082 Uiso 1 1 calc R . .
C81 C 0.8359(5) 0.8356(4) 0.1282(4) 0.079(3) Uani 1 1 d D . .
H81A H 0.7915 0.8716 0.1329 0.094 Uiso 1 1 calc R . .
H81B H 0.8500 0.8328 0.0845 0.094 Uiso 1 1 calc R . .
C82 C 0.9003(7) 0.8522(9) 0.1380(9) 0.173(6) Uani 1 1 d D . .
H82A H 0.9080 0.8946 0.1078 0.208 Uiso 1 1 calc R . .
H82B H 0.8840 0.8579 0.1808 0.208 Uiso 1 1 calc R . .
C83 C 0.9737(10) 0.8065(11) 0.1314(12) 0.250 Uiso 1 1 d D . .
H83A H 0.9851 0.7909 0.0941 0.300 Uiso 1 1 calc R . .
H83B H 0.9713 0.7686 0.1690 0.300 Uiso 1 1 calc R . .
C84 C 1.0392(11) 0.8392(11) 0.1236(12) 0.250 Uiso 1 1 d D . .
H84A H 1.0475 0.8731 0.0830 0.300 Uiso 1 1 calc R . .
H84B H 1.0265 0.8590 0.1582 0.300 Uiso 1 1 calc R . .
C85 C 1.1085(12) 0.7850(11) 0.1256(12) 0.250 Uiso 1 1 d D . .
H85A H 1.1233 0.7692 0.0880 0.300 Uiso 1 1 calc R . .
H85B H 1.0963 0.7485 0.1633 0.300 Uiso 1 1 calc R . .
C86 C 1.1753(12) 0.8066(12) 0.1276(11) 0.250 Uiso 1 1 d D . .
H86A H 1.2160 0.7687 0.1350 0.375 Uiso 1 1 calc R . .
H86B H 1.1592 0.8272 0.1616 0.375 Uiso 1 1 calc R . .
H86C H 1.1931 0.8375 0.0873 0.375 Uiso 1 1 calc R . .
C87 C 0.7307(6) 0.9400(4) 0.3065(5) 0.095(3) Uani 1 1 d D . .
H87A H 0.7199 0.9481 0.2661 0.114 Uiso 1 1 calc R . .
H87B H 0.7019 0.9774 0.3237 0.114 Uiso 1 1 calc R . .
C88 C 0.8147(6) 0.9344(5) 0.2946(5) 0.105(3) Uani 1 1 d D . .
H88A H 0.8433 0.8959 0.2794 0.126 Uiso 1 1 calc R . .
H88B H 0.8251 0.9284 0.3347 0.126 Uiso 1 1 calc R . .
C89 C 0.8408(8) 0.9949(6) 0.2457(9) 0.193(8) Uani 1 1 d D . .
H89A H 0.8333 0.9992 0.2049 0.232 Uiso 1 1 calc R . .
H89B H 0.8097 1.0338 0.2596 0.232 Uiso 1 1 calc R . .
C90 C 0.9210(10) 0.9923(11) 0.2366(11) 0.250 Uiso 1 1 d D . .
H90A H 0.9502 0.9481 0.2350 0.300 Uiso 1 1 calc R . .
H90B H 0.9257 1.0003 0.2735 0.300 Uiso 1 1 calc R . .
C91 C 0.9552(12) 1.0412(12) 0.1767(11) 0.250 Uiso 1 1 d D . .
H91A H 0.9311 1.0860 0.1794 0.300 Uiso 1 1 calc R . .
H91B H 0.9484 1.0361 0.1392 0.300 Uiso 1 1 calc R . .
C92 C 1.0412(12) 1.0262(12) 0.1725(11) 0.250 Uiso 1 1 d D . .
H92A H 1.0648 1.0590 0.1373 0.375 Uiso 1 1 calc R . .
H92B H 1.0652 0.9834 0.1656 0.375 Uiso 1 1 calc R . .
H92C H 1.0469 1.0269 0.2119 0.375 Uiso 1 1 calc R . .
C93 C 0.4746(6) 1.0186(4) 0.2576(5) 0.100(4) Uani 1 1 d D . .
H93A H 0.5291 1.0097 0.2370 0.120 Uiso 1 1 calc R . .
H93B H 0.4481 1.0369 0.2242 0.120 Uiso 1 1 calc R . .
C94 C 0.4567(6) 1.0685(4) 0.2934(6) 0.115(4) Uani 1 1 d D . .
H94A H 0.4023 1.0771 0.3139 0.137 Uiso 1 1 calc R . .
H94B H 0.4828 1.0495 0.3272 0.137 Uiso 1 1 calc R . .
C95 C 0.4787(6) 1.1330(5) 0.2533(7) 0.137(5) Uani 1 1 d D . .
H95A H 0.4563 1.1498 0.2174 0.165 Uiso 1 1 calc R . .
H95B H 0.4557 1.1641 0.2791 0.165 Uiso 1 1 calc R . .
C96 C 0.5618(10) 1.1323(12) 0.2273(10) 0.250 Uiso 1 1 d D . .
H96A H 0.5695 1.1752 0.1981 0.300 Uiso 1 1 calc R . .
H96B H 0.5869 1.0995 0.2037 0.300 Uiso 1 1 calc R . .
C97 C 0.5964(13) 1.1160(10) 0.2836(13) 0.34(2) Uani 1 1 d D . .
H97A H 0.5640 1.1417 0.3133 0.414 Uiso 1 1 calc R . .
H97B H 0.6009 1.0695 0.3066 0.414 Uiso 1 1 calc R . .
C98 C 0.6729(12) 1.1324(12) 0.2558(11) 0.250 Uiso 1 1 d D . .
H98A H 0.6964 1.1222 0.2897 0.375 Uiso 1 1 calc R . .
H98B H 0.6677 1.1787 0.2338 0.375 Uiso 1 1 calc R . .
H98C H 0.7042 1.1071 0.2261 0.375 Uiso 1 1 calc R . .
C99 C 0.5854(5) 0.9141(4) 0.0760(4) 0.086(3) Uani 1 1 d D . .
H99A H 0.5392 0.9477 0.0723 0.103 Uiso 1 1 calc R . .
H99B H 0.6138 0.9281 0.0945 0.103 Uiso 1 1 calc R . .
C100 C 0.6322(6) 0.9079(5) 0.0109(4) 0.109(4) Uani 1 1 d D . .
H10A H 0.6059 0.8901 -0.0061 0.130 Uiso 1 1 calc R . .
H10B H 0.6807 0.8774 0.0140 0.130 Uiso 1 1 calc R . .
C102 C 0.6899(12) 0.9687(8) -0.1008(6) 0.231(10) Uani 1 1 d D . .
H10C H 0.6634 0.9502 -0.1171 0.277 Uiso 1 1 calc R . .
H10D H 0.7410 0.9416 -0.1021 0.277 Uiso 1 1 calc R . .
C104 C 0.7241(14) 1.0404(11) -0.2072(10) 0.250 Uiso 1 1 d D . .
H10E H 0.7235 1.0845 -0.2353 0.375 Uiso 1 1 calc R . .
H10F H 0.6938 1.0200 -0.2170 0.375 Uiso 1 1 calc R . .
H10G H 0.7757 1.0152 -0.2133 0.375 Uiso 1 1 calc R . .
C105 C 0.9336(5) 0.3446(5) 0.2329(4) 0.078(3) Uani 1 1 d . . .
H105 H 0.9733 0.3104 0.2449 0.094 Uiso 1 1 calc R . .
C106 C 0.9357(5) 0.4072(5) 0.2270(4) 0.088(3) Uani 1 1 d . . .
C107 C 0.8763(6) 0.4546(5) 0.2083(6) 0.108(4) Uani 1 1 d . . .
C108 C 0.8198(6) 0.4415(7) 0.1999(6) 0.126(5) Uani 1 1 d . . .
C109 C 0.8212(5) 0.3779(5) 0.2048(5) 0.095(3) Uani 1 1 d . . .
C110 C 0.8766(5) 0.3295(5) 0.2224(4) 0.075(3) Uani 1 1 d . . .
C111 C 0.8781(5) 0.2586(5) 0.2307(4) 0.085(3) Uani 1 1 d . . .
H111 H 0.8474 0.2603 0.2038 0.102 Uiso 1 1 calc R . .
C112 C 0.8788(4) 0.1930(4) 0.3429(4) 0.057(2) Uani 1 1 d . . .
H112 H 0.9302 0.1941 0.3317 0.068 Uiso 1 1 calc R . .
C113 C 0.8398(4) 0.2247(4) 0.2970(4) 0.059(2) Uani 1 1 d . . .
C114 C 0.7640(5) 0.2241(4) 0.3152(5) 0.067(2) Uani 1 1 d . . .
C115 C 0.7307(5) 0.1936(4) 0.3758(5) 0.072(2) Uani 1 1 d . . .
C116 C 0.7704(4) 0.1612(4) 0.4193(4) 0.060(2) Uani 1 1 d . . .
C117 C 0.8464(4) 0.1597(3) 0.4041(4) 0.0539(19) Uani 1 1 d . . .
C118 C 0.8911(4) 0.1277(3) 0.4521(3) 0.0496(18) Uani 1 1 d . . .
H118 H 0.8628 0.0960 0.4865 0.060 Uiso 1 1 calc R . .
C119 C 0.9513(4) 0.2089(3) 0.4590(3) 0.0489(17) Uani 1 1 d . . .
H119 H 0.9896 0.2011 0.4226 0.059 Uiso 1 1 calc R . .
C120 C 0.8947(4) 0.1746(3) 0.4829(3) 0.0527(18) Uani 1 1 d . . .
C121 C 0.8388(4) 0.1895(4) 0.5334(4) 0.064(2) Uani 1 1 d . . .
C122 C 0.8390(4) 0.2319(4) 0.5619(4) 0.061(2) Uani 1 1 d . . .
C123 C 0.8976(4) 0.2651(4) 0.5374(4) 0.061(2) Uani 1 1 d . . .
C124 C 0.9557(3) 0.2538(3) 0.4846(3) 0.0511(18) Uani 1 1 d . . .
C125 C 1.0195(4) 0.2904(4) 0.4579(4) 0.0565(19) Uani 1 1 d . . .
H125 H 1.0245 0.3008 0.4939 0.068 Uiso 1 1 calc R . .
C126 C 1.0090(4) 0.3598(4) 0.3478(4) 0.066(2) Uani 1 1 d . . .
H126 H 1.0301 0.3215 0.3343 0.079 Uiso 1 1 calc R . .
C127 C 0.9995(4) 0.3550(4) 0.4102(4) 0.060(2) Uani 1 1 d . . .
C128 C 0.9672(4) 0.4107(4) 0.4294(4) 0.068(2) Uani 1 1 d . . .
C129 C 0.9461(5) 0.4696(4) 0.3885(5) 0.080(3) Uani 1 1 d . . .
C130 C 0.9548(4) 0.4725(4) 0.3267(5) 0.085(3) Uani 1 1 d . . .
C131 C 0.9892(4) 0.4178(4) 0.3036(4) 0.070(2) Uani 1 1 d . . .
C132 C 1.0007(4) 0.4232(4) 0.2353(4) 0.078(3) Uani 1 1 d . . .
H132 H 1.0003 0.4697 0.2117 0.094 Uiso 1 1 calc R . .
C134 C 0.9938(7) 0.2495(8) 0.1340(6) 0.170(7) Uani 1 1 d D . .
H13A H 0.9622 0.2489 0.1093 0.204 Uiso 1 1 calc R . .
H13B H 0.9923 0.2954 0.1280 0.204 Uiso 1 1 calc R . .
C135 C 1.0742(10) 0.2172(11) 0.1065(10) 0.250 Uiso 1 1 d D . .
H13C H 1.0730 0.1820 0.0914 0.300 Uiso 1 1 calc R . .
H13D H 1.0995 0.1970 0.1407 0.300 Uiso 1 1 calc R . .
C139 C 0.9691(4) 0.0875(4) 0.4263(4) 0.065(2) Uani 1 1 d D . .
H13E H 0.9968 0.1154 0.3877 0.078 Uiso 1 1 calc R . .
H13F H 0.9979 0.0720 0.4580 0.078 Uiso 1 1 calc R . .
C140 C 0.9630(4) 0.0293(4) 0.4111(4) 0.070(2) Uani 1 1 d D . .
H14A H 0.9401 -0.0009 0.4505 0.084 Uiso 1 1 calc R . .
H14B H 0.9295 0.0445 0.3831 0.084 Uiso 1 1 calc R . .
C141 C 1.0380(4) -0.0062(4) 0.3795(4) 0.078(3) Uani 1 1 d D . .
H14C H 1.0708 -0.0221 0.4080 0.094 Uiso 1 1 calc R . .
H14D H 1.0614 0.0246 0.3408 0.094 Uiso 1 1 calc R . .
C142 C 1.0334(5) -0.0634(4) 0.3619(4) 0.086(3) Uani 1 1 d D . .
H14E H 1.0204 -0.0984 0.4008 0.103 Uiso 1 1 calc R . .
H14F H 0.9930 -0.0496 0.3408 0.103 Uiso 1 1 calc R . .
C143 C 1.1059(6) -0.0894(5) 0.3189(5) 0.109(4) Uani 1 1 d D . .
H14G H 1.1460 -0.1055 0.3407 0.130 Uiso 1 1 calc R . .
H14H H 1.1203 -0.0541 0.2808 0.130 Uiso 1 1 calc R . .
C144 C 1.0986(8) -0.1441(6) 0.2997(6) 0.134(4) Uiso 1 1 d D . .
H14I H 1.1466 -0.1607 0.2726 0.201 Uiso 1 1 calc R . .
H14J H 1.0602 -0.1278 0.2767 0.201 Uiso 1 1 calc R . .
H14K H 1.0840 -0.1790 0.3374 0.201 Uiso 1 1 calc R . .
C145 C 1.0956(4) 0.2477(4) 0.4319(4) 0.059(2) Uani 1 1 d D . .
H14L H 1.0907 0.2314 0.4001 0.071 Uiso 1 1 calc R . .
H14M H 1.1337 0.2746 0.4106 0.071 Uiso 1 1 calc R . .
C146 C 1.1219(4) 0.1911(4) 0.4829(4) 0.066(2) Uani 1 1 d D . .
H14N H 1.0821 0.1661 0.5058 0.079 Uiso 1 1 calc R . .
H14X H 1.1294 0.2079 0.5133 0.079 Uiso 1 1 calc R . .
C147 C 1.1941(5) 0.1455(5) 0.4591(5) 0.096(3) Uani 1 1 d D . .
H14P H 1.1867 0.1280 0.4293 0.115 Uiso 1 1 calc R . .
H14Q H 1.2341 0.1703 0.4359 0.115 Uiso 1 1 calc R . .
C148 C 1.2192(6) 0.0899(5) 0.5114(6) 0.109(4) Uani 1 1 d D . .
H14R H 1.1784 0.0662 0.5353 0.131 Uiso 1 1 calc R . .
H14S H 1.2277 0.1076 0.5405 0.131 Uiso 1 1 calc R . .
C149 C 1.2909(9) 0.0417(7) 0.4889(8) 0.190(8) Uani 1 1 d D . .
H14T H 1.3319 0.0649 0.4629 0.228 Uiso 1 1 calc R . .
H14U H 1.2821 0.0203 0.4628 0.228 Uiso 1 1 calc R . .
C150 C 1.3128(11) -0.0095(7) 0.5477(7) 0.184(8) Uani 1 1 d D . .
H15A H 1.3572 -0.0417 0.5343 0.276 Uiso 1 1 calc R . .
H15B H 1.2712 -0.0311 0.5740 0.276 Uiso 1 1 calc R . .
H15C H 1.3238 0.0118 0.5722 0.276 Uiso 1 1 calc R . .
C151 C 1.0767(5) 0.3846(5) 0.2071(4) 0.092(3) Uani 1 1 d D . .
H15D H 1.0806 0.3385 0.2317 0.111 Uiso 1 1 calc R . .
H15E H 1.1163 0.4000 0.2114 0.111 Uiso 1 1 calc R . .
C152 C 1.0915(5) 0.3893(5) 0.1372(4) 0.101(3) Uani 1 1 d D . .
H15F H 1.1419 0.3628 0.1233 0.121 Uiso 1 1 calc R . .
H15G H 1.0548 0.3698 0.1338 0.121 Uiso 1 1 calc R . .
C153 C 1.0875(8) 0.4544(7) 0.0939(6) 0.169(7) Uani 1 1 d D . .
H15H H 1.1235 0.4754 0.0963 0.203 Uiso 1 1 calc R . .
H15I H 1.0365 0.4814 0.1047 0.203 Uiso 1 1 calc R . .
C154 C 1.1073(15) 0.4470(10) 0.0259(9) 0.250 Uiso 1 1 d D . .
H15J H 1.1611 0.4264 0.0137 0.250 Uiso 1 1 calc R . .
H15K H 1.0786 0.4171 0.0275 0.250 Uiso 1 1 calc R . .
C155 C 1.0920(14) 0.5096(11) -0.0257(10) 0.250 Uiso 1 1 d D . .
H15L H 1.1132 0.4997 -0.0669 0.250 Uiso 1 1 calc R . .
H15M H 1.0372 0.5247 -0.0191 0.250 Uiso 1 1 calc R . .
N1S N 0.2699(4) 0.4498(4) 0.1216(4) 0.093(2) Uani 1 1 d . . .
C1S C 0.3272(9) 0.4578(8) 0.0009(6) 0.168(6) Uani 1 1 d . . .
H1S1 H 0.3270 0.4176 -0.0058 0.252 Uiso 1 1 calc R . .
H1S2 H 0.3788 0.4633 -0.0120 0.252 Uiso 1 1 calc R . .
H1S3 H 0.2978 0.4945 -0.0241 0.252 Uiso 1 1 calc R . .
N2S N 0.6751(6) 0.9776(5) 0.1540(5) 0.114(3) Uani 1 1 d . . .
C2S C 0.2931(5) 0.4547(5) 0.0706(6) 0.093(3) Uani 1 1 d . . .
C4S C 0.6954(7) 1.0195(6) 0.1210(7) 0.115(4) Uani 1 1 d . . .
O1S O 0.9824(9) 0.7553(9) 0.2843(17) 0.204(13) Uani 0.50 1 d P . .
O2S O 0.9527(10) 0.6942(13) 0.3791(17) 0.228(16) Uani 0.50 1 d P . .
C1Z C 0.3481(11) 0.6145(10) 0.4220(9) 0.144(8) Uani 0.645(8) 1 d PDU . .
C2Z C 0.2904(10) 0.6134(11) 0.4790(9) 0.147(9) Uani 0.645(8) 1 d PDU . .
C3Z C 0.2740(12) 0.6509(13) 0.5173(11) 0.192(13) Uani 0.645(8) 1 d PDU . .
C4Z C 0.3260(14) 0.6943(11) 0.4970(12) 0.163(10) Uani 0.645(8) 1 d PDU . .
H4Z H 0.3221 0.7160 0.5262 0.196 Uiso 0.645(8) 1 calc PR . .
C5Z C 0.3766(14) 0.7061(12) 0.4434(13) 0.187(11) Uani 0.645(8) 1 d PDU . .
H5Z H 0.4015 0.7405 0.4308 0.225 Uiso 0.645(8) 1 calc PR . .
C6Z C 0.3945(13) 0.6602(12) 0.4007(11) 0.154(9) Uani 0.645(8) 1 d PDU . .
C7Z C 0.4542(14) 0.6595(14) 0.3430(13) 0.204(13) Uani 0.645(8) 1 d PDU . .
H7Z H 0.4867 0.6880 0.3314 0.245 Uiso 0.645(8) 1 calc PR . .
C8Z C 0.4691(18) 0.6231(14) 0.3037(12) 0.177(11) Uani 0.645(8) 1 d PDU . .
H8Z H 0.5080 0.6260 0.2655 0.212 Uiso 0.645(8) 1 calc PR . .
C9Z C 0.3624(13) 0.5777(12) 0.3829(10) 0.153(8) Uani 0.645(8) 1 d PDU . .
C10Z C 0.4201(14) 0.5804(13) 0.3259(10) 0.167(9) Uani 0.645(8) 1 d PDU . .
C11Z C 0.4421(17) 0.5378(16) 0.2920(11) 0.233(14) Uani 0.645(8) 1 d PDU . .
H11Z H 0.4845 0.5405 0.2564 0.280 Uiso 0.645(8) 1 calc PR . .
C12Z C 0.4001(14) 0.4864(12) 0.3100(8) 0.164(8) Uani 0.645(8) 1 d PDU . .
H12Z H 0.4162 0.4560 0.2862 0.197 Uiso 0.645(8) 1 calc PR . .
C13Z C 0.3413(14) 0.4829(14) 0.3583(11) 0.180(9) Uani 0.645(8) 1 d PDU . .
H13Z H 0.3121 0.4523 0.3677 0.216 Uiso 0.645(8) 1 calc PR . .
C14Z C 0.3190(12) 0.5295(14) 0.4009(11) 0.170(8) Uani 0.645(8) 1 d PDU . .
C15Z C 0.2569(10) 0.5294(11) 0.4571(9) 0.118(6) Uani 0.645(8) 1 d PDU . .
H15Z H 0.2267 0.4992 0.4682 0.142 Uiso 0.645(8) 1 calc PR . .
C16Z C 0.2374(10) 0.5681(11) 0.4954(11) 0.137(7) Uani 0.645(8) 1 d PDU . .
H16Z H 0.1940 0.5672 0.5301 0.164 Uiso 0.645(8) 1 calc PR . .
C17Z C 0.2164(13) 0.6436(11) 0.5864(9) 0.181(13) Uani 0.645(8) 1 d P . .
C19Z C 0.316(2) 0.574(4) 0.657(2) 0.44(6) Uani 0.69(6) 1 d P . .
C101 C 0.6467(8) 0.9736(6) -0.0339(6) 0.142(5) Uiso 1 1 d D . .
H10H H 0.6756 0.9901 -0.0181 0.170 Uiso 1 1 calc R . .
H10I H 0.5982 1.0048 -0.0349 0.170 Uiso 1 1 calc R . .
C103 C 0.6928(13) 1.0429(9) -0.1408(9) 0.227(9) Uiso 1 1 d D . .
H10J H 0.6420 1.0712 -0.1344 0.272 Uiso 0.25 1 calc PR . .
H10K H 0.7254 1.0593 -0.1286 0.272 Uiso 0.25 1 calc PR . .
C133 C 0.9576(6) 0.2191(5) 0.2052(5) 0.102(3) Uiso 1 1 d D . .
H13G H 0.9906 0.2164 0.2301 0.122 Uiso 1 1 calc R . .
H13H H 0.9541 0.1745 0.2111 0.122 Uiso 1 1 calc R . .
C136 C 1.1234(11) 0.2638(11) 0.0499(11) 0.250 Uiso 1 1 d D . .
H13I H 1.1106 0.2709 0.0106 0.300 Uiso 1 1 calc R . .
H13J H 1.1104 0.3063 0.0584 0.300 Uiso 1 1 calc R . .
C137 C 1.2080(11) 0.2369(11) 0.0400(12) 0.250 Uiso 1 1 d D . .
H13K H 1.2160 0.2068 0.0806 0.300 Uiso 1 1 calc R . .
H13L H 1.2246 0.2109 0.0097 0.300 Uiso 1 1 calc R . .
C3S C 0.7245(10) 1.0752(8) 0.0743(8) 0.178(6) Uiso 1 1 d . . .
H3S1 H 0.7718 1.0599 0.0456 0.267 Uiso 1 1 calc R . .
H3S2 H 0.7331 1.1011 0.0958 0.267 Uiso 1 1 calc R . .
H3S3 H 0.6881 1.1019 0.0503 0.267 Uiso 1 1 calc R . .
C138 C 1.2588(12) 0.2835(11) 0.0169(11) 0.250 Uiso 1 1 d D . .
H13M H 1.3101 0.2621 -0.0008 0.375 Uiso 1 1 calc R . .
H13N H 1.2574 0.2976 0.0522 0.375 Uiso 1 1 calc R . .
H13P H 1.2420 0.3212 -0.0156 0.375 Uiso 1 1 calc R . .
C1Q C 0.5898(13) 0.7495(12) 0.3232(12) 0.219(9) Uiso 1 1 d . . .
O21Z O 0.3677(14) 0.5392(12) 0.7301(11) 0.075(12) Uiso 0.23(2) 1 d P . .
C2Q C 0.591(2) 0.7302(19) 0.384(2) 0.185(13) Uiso 0.50 1 d P . .
C3Q C 0.6246(19) 0.6898(18) 0.3128(15) 0.154(11) Uiso 0.50 1 d P . .
C18Z C 0.232(2) 0.5797(18) 0.6271(17) 0.091(18) Uiso 0.27(3) 1 d P . .
C5Q C 0.309(2) 0.428(2) 0.6845(18) 0.179(13) Uiso 0.50 1 d P . .
C7Q C 0.661(3) 0.627(3) 0.333(2) 0.228(18) Uiso 0.50 1 d P . .
C156 C 1.1231(14) 0.5633(10) -0.0288(11) 0.250 Uiso 1 1 d D . .
H15N H 1.1108 0.6011 -0.0632 0.250 Uiso 1 1 calc R . .
H15P H 1.1776 0.5494 -0.0365 0.250 Uiso 1 1 calc R . .
H15Q H 1.1012 0.5747 0.0111 0.250 Uiso 1 1 calc R . .
C40 C -0.0240(13) 0.7343(10) 0.0068(9) 0.250 Uiso 1 1 d D . .
H40A H -0.0355 0.7310 -0.0290 0.375 Uiso 1 1 calc R . .
H40B H 0.0109 0.7632 -0.0085 0.375 Uiso 1 1 calc R . .
H40C H -0.0703 0.7519 0.0351 0.375 Uiso 1 1 calc R . .
O3S O 1.5139(17) -0.0238(14) 0.5244(14) 0.229(12) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.060(4) 0.124(5) 0.073(4) -0.044(3) -0.018(3) -0.033(4)
C1 0.051(5) 0.076(6) 0.049(4) -0.030(4) 0.009(3) -0.027(4)
O2 0.130(6) 0.133(6) 0.104(5) -0.012(4) -0.065(4) -0.072(5)
C2 0.042(5) 0.078(6) 0.057(5) -0.032(4) 0.011(3) -0.028(4)
O3 0.170(7) 0.088(5) 0.065(4) -0.007(3) -0.045(4) -0.068(4)
C3 0.053(5) 0.084(6) 0.046(4) -0.027(4) -0.010(4) -0.017(5)
O4 0.170(7) 0.078(4) 0.084(4) -0.020(3) -0.037(4) -0.062(5)
C4 0.086(7) 0.094(7) 0.050(5) -0.016(5) -0.023(4) -0.042(6)
O5 0.219(9) 0.086(5) 0.095(5) -0.056(4) -0.031(5) -0.016(5)
C5 0.103(8) 0.087(7) 0.041(4) -0.018(4) -0.010(4) -0.052(6)
O6 0.145(7) 0.100(5) 0.065(4) -0.038(4) 0.009(4) 0.011(4)
C6 0.074(6) 0.078(6) 0.031(4) -0.016(4) 0.004(4) -0.034(5)
O7 0.074(4) 0.139(6) 0.057(4) -0.049(4) -0.007(3) -0.012(4)
C7 0.082(6) 0.059(5) 0.044(4) -0.006(4) -0.007(4) -0.030(4)
O8 0.145(6) 0.184(8) 0.040(4) -0.002(4) -0.032(4) -0.077(6)
C8 0.064(5) 0.052(4) 0.043(4) -0.016(3) -0.007(4) -0.005(4)
O9 0.093(5) 0.101(5) 0.083(4) 0.035(4) -0.055(4) -0.051(4)
C9 0.080(6) 0.053(5) 0.041(4) -0.010(3) -0.013(4) -0.019(4)
O10 0.073(4) 0.140(6) 0.091(5) 0.051(4) -0.045(4) -0.042(4)
C10 0.110(7) 0.060(5) 0.062(5) -0.023(4) -0.004(5) -0.029(5)
O11 0.069(5) 0.150(7) 0.177(8) 0.023(6) -0.079(5) -0.010(4)
C11 0.130(9) 0.052(5) 0.079(7) -0.033(5) -0.007(6) -0.028(6)
O12 0.023(3) 0.120(5) 0.177(7) -0.023(5) -0.023(4) 0.001(3)
C12 0.110(8) 0.060(5) 0.055(5) -0.032(4) -0.017(5) 0.017(5)
O13 0.089(4) 0.107(5) 0.098(4) -0.011(4) -0.042(4) -0.051(4)
C13 0.071(6) 0.052(5) 0.051(5) -0.011(4) -0.015(4) 0.008(4)
O14 0.131(6) 0.078(5) 0.148(6) -0.019(4) -0.073(5) -0.041(4)
C14 0.054(5) 0.071(5) 0.042(4) -0.021(4) -0.006(4) 0.010(4)
O15 0.086(4) 0.057(4) 0.112(5) -0.009(3) -0.049(4) -0.013(3)
C15 0.036(4) 0.065(5) 0.045(4) -0.003(4) -0.006(3) -0.003(4)
O16 0.078(4) 0.055(3) 0.079(4) -0.016(3) -0.029(3) 0.006(3)
C16 0.030(4) 0.071(5) 0.044(4) -0.008(4) -0.006(3) -0.003(4)
O17 0.168(7) 0.051(4) 0.083(4) 0.000(3) -0.063(4) 0.008(4)
C17 0.045(5) 0.091(6) 0.048(5) -0.021(5) -0.002(4) -0.017(4)
O18 0.125(5) 0.063(4) 0.062(4) -0.010(3) -0.028(3) -0.020(3)
C18 0.053(5) 0.093(7) 0.051(5) 0.003(5) -0.024(4) -0.028(5)
O19 0.180(8) 0.072(4) 0.069(4) 0.003(3) -0.033(5) 0.003(5)
C19 0.045(5) 0.075(6) 0.063(6) 0.003(5) -0.021(4) -0.022(4)
O20 0.209(10) 0.114(6) 0.082(5) -0.011(5) 0.047(6) -0.041(6)
C20 0.028(4) 0.075(6) 0.060(5) -0.001(4) -0.010(3) -0.021(4)
O21 0.093(5) 0.083(5) 0.142(6) -0.041(4) 0.045(5) -0.031(4)
C21 0.035(4) 0.062(5) 0.090(6) -0.004(4) -0.014(4) -0.014(4)
O22 0.073(5) 0.100(5) 0.137(7) 0.020(5) 0.014(5) -0.018(4)
C22 0.039(4) 0.058(5) 0.075(5) -0.022(4) -0.010(4) -0.008(4)
O23 0.066(4) 0.115(6) 0.179(8) 0.024(5) -0.010(4) -0.056(4)
C23 0.034(4) 0.057(5) 0.088(6) -0.009(4) -0.019(4) -0.008(4)
O24 0.077(4) 0.079(4) 0.149(6) 0.009(4) -0.040(4) -0.046(4)
C24 0.042(5) 0.080(6) 0.103(7) 0.003(5) -0.030(5) -0.007(4)
O25 0.089(5) 0.071(5) 0.204(9) -0.001(5) 0.001(5) 0.012(4)
C25 0.045(6) 0.095(7) 0.130(9) 0.009(6) -0.046(6) -0.001(5)
O26 0.087(6) 0.117(7) 0.305(14) 0.019(8) -0.054(7) 0.046(5)
C26 0.033(5) 0.071(6) 0.103(7) 0.002(5) -0.018(5) -0.005(4)
O27 0.055(4) 0.114(6) 0.143(6) -0.015(5) -0.033(4) 0.018(4)
C27 0.031(4) 0.055(5) 0.097(6) -0.033(4) 0.000(4) -0.006(4)
O28 0.085(5) 0.102(5) 0.118(5) -0.039(4) -0.061(4) 0.005(4)
C28 0.026(4) 0.083(6) 0.087(6) -0.051(5) 0.006(4) -0.011(4)
O29 0.052(4) 0.133(6) 0.160(7) -0.009(5) -0.054(4) -0.023(4)
C29 0.075(6) 0.079(6) 0.050(5) -0.019(4) 0.001(4) -0.030(5)
O30 0.043(3) 0.085(4) 0.102(5) -0.019(3) -0.022(3) -0.020(3)
C30 0.118(8) 0.088(7) 0.064(6) -0.013(5) -0.021(5) -0.033(6)
O31 0.057(4) 0.117(5) 0.116(5) -0.056(4) 0.007(3) -0.045(3)
C31 0.112(8) 0.141(10) 0.060(6) -0.023(6) -0.044(6) 0.018(7)
O32 0.061(4) 0.156(6) 0.100(5) -0.082(5) 0.021(3) -0.042(4)
O33 0.052(3) 0.109(5) 0.103(4) -0.076(4) 0.004(3) -0.021(3)
O34 0.065(4) 0.096(5) 0.124(6) -0.078(4) 0.013(3) -0.018(3)
O35 0.096(5) 0.066(4) 0.187(8) -0.067(5) 0.032(5) -0.006(4)
C35 0.053(5) 0.076(5) 0.044(4) -0.011(4) -0.009(4) 0.003(4)
O36 0.063(4) 0.056(4) 0.146(6) 0.008(4) 0.024(4) 0.009(3)
C36 0.087(7) 0.087(7) 0.062(5) -0.022(5) -0.026(5) 0.016(5)
C37 0.139(10) 0.100(8) 0.050(5) -0.001(5) -0.040(6) 0.004(7)
C38 0.157(13) 0.235(18) 0.107(10) -0.067(11) -0.068(9) 0.041(12)
C41 0.040(5) 0.084(6) 0.101(7) -0.027(5) -0.023(4) -0.012(4)
C42 0.055(6) 0.118(9) 0.215(14) -0.082(9) -0.050(7) 0.014(6)
C43 0.162(14) 0.163(14) 0.25(2) -0.108(14) -0.103(14) 0.011(11)
C47 0.047(5) 0.086(6) 0.079(6) -0.042(5) 0.003(4) -0.023(4)
C48 0.080(7) 0.094(7) 0.116(8) -0.059(6) -0.021(6) -0.013(5)
C49 0.137(10) 0.103(8) 0.144(10) -0.076(8) -0.037(8) -0.029(7)
C53 0.059(5) 0.056(5) 0.055(5) 0.009(4) -0.018(4) -0.027(4)
C54 0.064(5) 0.064(5) 0.048(4) 0.008(4) -0.020(4) -0.034(4)
C55 0.063(6) 0.083(6) 0.065(5) -0.001(4) -0.024(4) -0.040(5)
C56 0.088(7) 0.059(6) 0.099(7) -0.009(5) -0.048(5) -0.025(5)
C57 0.065(5) 0.060(5) 0.069(5) 0.000(4) -0.026(4) -0.026(4)
C58 0.053(5) 0.065(5) 0.050(4) 0.000(4) -0.015(4) -0.027(4)
C59 0.049(4) 0.067(5) 0.055(5) -0.008(4) -0.011(3) -0.026(4)
C60 0.057(5) 0.045(4) 0.062(5) 0.005(4) -0.026(4) -0.018(4)
C61 0.041(4) 0.053(5) 0.054(4) 0.002(4) -0.016(3) -0.022(4)
C62 0.056(5) 0.059(5) 0.063(5) -0.014(4) -0.018(4) -0.009(4)
C63 0.077(6) 0.054(5) 0.060(5) -0.004(4) -0.027(4) -0.004(4)
C64 0.082(6) 0.057(5) 0.047(5) 0.000(4) -0.015(4) -0.030(4)
C65 0.061(5) 0.046(5) 0.060(5) -0.004(4) -0.016(4) -0.022(4)
C66 0.100(7) 0.048(5) 0.064(5) 0.003(4) -0.027(5) -0.026(5)
C67 0.078(7) 0.041(5) 0.090(7) -0.007(4) -0.006(5) -0.008(4)
C68 0.105(8) 0.035(4) 0.068(6) -0.005(4) -0.021(6) 0.000(5)
C69 0.105(8) 0.048(5) 0.068(6) -0.010(5) -0.001(6) 0.005(5)
C70 0.127(11) 0.063(6) 0.083(8) -0.010(6) 0.004(8) -0.008(6)
C71 0.093(8) 0.055(6) 0.097(8) -0.023(5) 0.008(7) -0.012(5)
C72 0.093(7) 0.031(4) 0.087(7) -0.003(4) -0.004(6) -0.005(4)
C73 0.074(6) 0.038(5) 0.120(8) 0.019(5) -0.003(6) 0.003(4)
C74 0.057(6) 0.053(5) 0.085(6) 0.018(5) -0.024(5) -0.020(4)
C75 0.057(6) 0.043(5) 0.092(7) 0.008(5) -0.015(5) -0.011(4)
C76 0.068(7) 0.064(6) 0.104(8) 0.007(6) -0.017(6) -0.011(5)
C77 0.052(6) 0.072(7) 0.119(9) 0.025(6) -0.008(6) -0.027(5)
C78 0.059(6) 0.054(5) 0.097(7) 0.018(5) -0.027(5) -0.026(4)
C79 0.055(5) 0.052(5) 0.082(6) 0.024(4) -0.035(5) -0.021(4)
C80 0.066(5) 0.068(5) 0.063(5) 0.021(4) -0.029(4) -0.037(4)
C81 0.071(6) 0.094(6) 0.072(6) 0.000(5) -0.010(4) -0.055(5)
C82 0.099(11) 0.208(17) 0.206(16) -0.047(13) -0.025(10) -0.053(11)
C87 0.136(10) 0.059(6) 0.087(7) -0.006(5) -0.024(6) -0.040(6)
C88 0.139(10) 0.075(7) 0.103(8) 0.006(6) -0.036(7) -0.057(7)
C89 0.144(13) 0.111(10) 0.32(2) -0.004(13) -0.072(14) -0.069(10)
C93 0.081(7) 0.042(5) 0.155(10) 0.010(6) -0.042(6) -0.015(5)
C94 0.108(8) 0.048(6) 0.162(11) 0.001(6) -0.039(7) -0.015(5)
C95 0.095(8) 0.069(7) 0.217(14) 0.016(8) -0.066(9) -0.013(6)
C97 0.32(3) 0.176(18) 0.55(5) 0.16(2) -0.35(4) -0.104(19)
C99 0.094(7) 0.070(6) 0.085(7) 0.021(5) -0.045(6) -0.033(5)
C100 0.110(8) 0.106(8) 0.084(7) 0.040(6) -0.030(6) -0.059(7)
C102 0.30(2) 0.225(19) 0.106(11) 0.052(12) 0.018(13) -0.167(18)
C105 0.051(6) 0.085(7) 0.065(6) -0.023(5) 0.005(4) 0.011(5)
C106 0.054(6) 0.081(7) 0.074(6) -0.012(5) 0.021(4) 0.007(5)
C107 0.057(7) 0.076(8) 0.130(9) -0.006(6) -0.002(6) 0.016(6)
C108 0.038(6) 0.111(10) 0.158(11) 0.012(8) -0.017(6) 0.013(6)
C109 0.043(6) 0.083(8) 0.112(8) -0.006(6) -0.009(5) 0.012(5)
C110 0.047(5) 0.084(7) 0.067(6) -0.024(5) 0.003(4) 0.007(5)
C111 0.052(5) 0.112(8) 0.088(7) -0.063(6) -0.024(5) 0.031(5)
C112 0.038(4) 0.057(5) 0.084(6) -0.040(4) -0.025(4) 0.012(4)
C113 0.049(5) 0.061(5) 0.074(6) -0.043(4) -0.018(4) 0.007(4)
C114 0.057(6) 0.066(5) 0.097(7) -0.039(5) -0.048(5) 0.012(4)
C115 0.048(5) 0.080(6) 0.095(7) -0.025(5) -0.033(5) -0.007(4)
C116 0.041(5) 0.061(5) 0.084(6) -0.028(4) -0.023(4) -0.004(4)
C117 0.046(5) 0.050(4) 0.076(6) -0.037(4) -0.019(4) 0.001(3)
C118 0.034(4) 0.045(4) 0.068(5) -0.021(4) -0.013(3) 0.001(3)
C119 0.032(4) 0.055(4) 0.060(4) -0.024(4) -0.010(3) -0.002(3)
C120 0.039(4) 0.056(4) 0.066(5) -0.025(4) -0.015(4) -0.004(3)
C121 0.036(4) 0.084(6) 0.077(5) -0.033(5) -0.001(4) -0.021(4)
C122 0.041(4) 0.082(6) 0.074(5) -0.051(5) 0.004(4) -0.020(4)
C123 0.042(4) 0.080(6) 0.070(5) -0.039(4) -0.007(4) -0.013(4)
C124 0.026(4) 0.063(5) 0.064(5) -0.031(4) -0.001(3) -0.006(3)
C125 0.031(4) 0.068(5) 0.076(5) -0.040(4) -0.008(3) -0.003(3)
C126 0.033(4) 0.057(5) 0.088(7) -0.019(5) 0.004(4) -0.005(4)
C127 0.033(4) 0.054(5) 0.081(6) -0.025(4) 0.002(4) -0.008(3)
C128 0.043(5) 0.066(6) 0.084(6) -0.039(5) 0.012(4) -0.009(4)
C129 0.051(5) 0.056(6) 0.103(8) -0.029(5) 0.017(5) -0.006(4)
C130 0.035(5) 0.066(6) 0.109(8) -0.016(6) 0.022(5) -0.006(4)
C131 0.032(4) 0.063(5) 0.082(6) -0.016(5) 0.017(4) -0.009(4)
C132 0.037(5) 0.069(6) 0.081(6) -0.009(4) 0.014(4) 0.005(4)
C134 0.087(9) 0.181(14) 0.170(14) -0.060(11) 0.014(8) 0.025(9)
C139 0.048(5) 0.070(5) 0.082(6) -0.033(4) -0.024(4) 0.003(4)
C140 0.071(6) 0.064(5) 0.080(6) -0.035(4) -0.030(4) 0.007(4)
C141 0.060(5) 0.076(6) 0.088(6) -0.035(5) -0.002(4) -0.006(4)
C142 0.100(7) 0.061(5) 0.099(7) -0.040(5) -0.034(6) 0.008(5)
C143 0.125(9) 0.073(7) 0.127(9) -0.053(6) -0.023(7) -0.003(6)
C145 0.028(4) 0.070(5) 0.076(5) -0.033(4) -0.005(4) 0.001(3)
C146 0.039(4) 0.069(5) 0.085(6) -0.026(5) -0.009(4) -0.009(4)
C147 0.074(7) 0.100(7) 0.098(7) -0.031(6) -0.029(5) 0.015(5)
C148 0.100(8) 0.083(7) 0.165(11) -0.053(7) -0.061(8) 0.004(6)
C149 0.212(18) 0.136(12) 0.25(2) -0.119(14) -0.124(15) 0.073(12)
C150 0.27(2) 0.112(11) 0.180(15) -0.065(10) -0.131(15) 0.049(12)
C151 0.048(5) 0.095(7) 0.085(7) -0.012(5) 0.015(4) -0.002(5)
C152 0.058(6) 0.115(9) 0.083(7) -0.025(6) 0.015(5) 0.004(5)
C153 0.126(12) 0.184(16) 0.127(12) -0.042(11) 0.011(9) 0.007(10)
N1S 0.070(5) 0.110(7) 0.085(6) -0.034(5) 0.007(4) -0.023(4)
C1S 0.184(15) 0.184(14) 0.085(9) -0.047(9) 0.007(9) -0.009(11)
N2S 0.120(8) 0.085(6) 0.136(8) -0.005(6) -0.046(6) -0.036(6)
C2S 0.067(6) 0.111(8) 0.086(8) -0.035(6) 0.003(6) -0.017(6)
C4S 0.125(10) 0.083(8) 0.148(11) 0.006(8) -0.069(8) -0.044(7)
O1S 0.062(10) 0.116(13) 0.50(4) -0.14(2) -0.127(17) 0.016(9)
O2S 0.098(13) 0.25(3) 0.48(4) -0.27(3) -0.19(2) 0.099(16)
C1Z 0.122(15) 0.178(18) 0.102(14) -0.026(13) -0.031(12) -0.008(13)
C2Z 0.096(13) 0.158(17) 0.119(14) -0.040(12) -0.015(11) 0.050(12)
C3Z 0.107(16) 0.17(2) 0.17(2) 0.028(17) -0.024(16) 0.046(15)
C4Z 0.141(19) 0.158(19) 0.134(18) -0.021(15) -0.062(15) 0.051(15)
C5Z 0.145(19) 0.17(2) 0.17(2) -0.028(18) -0.043(16) 0.039(16)
C6Z 0.116(15) 0.162(18) 0.138(17) 0.016(14) -0.055(13) -0.011(14)
C7Z 0.134(18) 0.20(2) 0.19(2) 0.03(2) -0.055(18) -0.013(18)
C8Z 0.18(2) 0.20(2) 0.111(18) 0.024(16) -0.062(16) -0.041(18)
C9Z 0.154(17) 0.205(19) 0.108(14) -0.059(13) -0.046(13) -0.018(15)
C10Z 0.146(17) 0.23(2) 0.082(13) -0.047(14) -0.023(12) 0.009(16)
C11Z 0.24(2) 0.29(3) 0.092(15) -0.070(17) 0.043(16) -0.04(2)
C12Z 0.23(2) 0.24(2) 0.039(9) -0.027(12) 0.011(11) -0.138(17)
C13Z 0.19(2) 0.28(2) 0.119(16) -0.066(16) -0.042(14) -0.108(18)
C14Z 0.107(14) 0.27(2) 0.140(16) -0.030(16) -0.025(12) -0.086(14)
C15Z 0.086(12) 0.195(18) 0.103(13) -0.056(12) -0.029(10) -0.049(12)
C16Z 0.050(10) 0.173(18) 0.161(17) -0.031(14) -0.029(11) -0.007(11)
C17Z 0.154(19) 0.17(2) 0.093(14) -0.039(13) -0.022(12) 0.124(17)
C19Z 0.24(4) 0.98(15) 0.35(6) -0.47(8) 0.11(4) -0.35(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.375(9) . ?
O1 H1O 0.8400 . ?
C1 C6 1.392(10) . ?
C1 C2 1.402(11) . ?
C1 H1 0.9500 . ?
O2 C4 1.378(10) . ?
O2 H2O 0.8400 . ?
C2 C3 1.378(10) . ?
C2 C28 1.528(11) . ?
O3 C5 1.404(10) . ?
O3 H3O 0.8400 . ?
C3 C4 1.381(11) . ?
O4 C10 1.384(11) . ?
O4 H4O 0.8400 . ?
C4 C5 1.377(12) . ?
O5 C11 1.405(11) . ?
O5 H5O 0.8400 . ?
C5 C6 1.400(11) . ?
O6 C12 1.394(10) . ?
O6 H6O 0.8400 . ?
C6 C7 1.536(11) . ?
O7 C17 1.422(10) . ?
O7 H7O 0.8400 . ?
C7 C9 1.484(10) . ?
C7 C29 1.489(11) . ?
C7 H7 1.0000 . ?
O8 C18 1.393(10) . ?
O8 H8O 0.8400 . ?
C8 C13 1.387(10) . ?
C8 C9 1.401(10) . ?
C8 H8 0.9500 . ?
O9 C19 1.403(9) . ?
O9 H9O 0.8400 . ?
C9 C10 1.388(11) . ?
O10 C24 1.362(10) . ?
O10 H10O 0.8400 . ?
C10 C11 1.370(12) . ?
O11 C25 1.432(12) . ?
O11 H11O 0.8400 . ?
C11 C12 1.353(14) . ?
O12 C26 1.398(9) . ?
O12 H12O 0.8400 . ?
C12 C13 1.418(12) . ?
O13 C55 1.379(9) . ?
O13 H13O 0.8400 . ?
C13 C14 1.540(12) . ?
O14 C56 1.378(10) . ?
O14 H14O 0.8400 . ?
C14 C16 1.532(10) . ?
C14 C35 1.544(11) . ?
C14 H14 1.0000 . ?
O15 C57 1.387(9) . ?
O15 H15O 0.8400 . ?
C15 C20 1.400(10) . ?
C15 C16 1.400(10) . ?
C15 H15 0.9500 . ?
O16 C62 1.373(9) . ?
O16 H16O 0.8400 . ?
C16 C17 1.364(10) . ?
O17 C63 1.389(9) . ?
O17 H17O 0.8400 . ?
C17 C18 1.408(11) . ?
O18 C64 1.393(9) . ?
O18 H18O 0.8400 . ?
C18 C19 1.359(12) . ?
O19 C69 1.395(12) . ?
O19 H19O 0.8400 . ?
C19 C20 1.364(11) . ?
O20 C70 1.350(12) . ?
O20 H20O 0.8400 . ?
C20 C21 1.524(11) . ?
O21 C71 1.365(12) . ?
O21 H21O 0.8400 . ?
C21 C23 1.513(10) . ?
C21 C41 1.554(12) . ?
C21 H21 1.0000 . ?
O22 C76 1.379(12) . ?
O22 H22O 0.8400 . ?
C22 C23 1.380(10) . ?
C22 C27 1.383(10) . ?
C22 H22 0.9500 . ?
O23 C77 1.400(11) . ?
O23 H23O 0.8400 . ?
C23 C24 1.432(12) . ?
O24 C78 1.388(12) . ?
O24 H24O 0.8400 . ?
C24 C25 1.363(12) . ?
O25 C107 1.426(14) . ?
O25 H25O 0.8400 . ?
C25 C26 1.348(13) . ?
O26 C108 1.408(12) . ?
O26 H26O 0.8400 . ?
C26 C27 1.352(12) . ?
O27 C109 1.405(13) . ?
O27 H27O 0.8400 . ?
C27 C28 1.527(11) . ?
O28 C114 1.376(9) . ?
O28 H28O 0.8400 . ?
C28 C47 1.551(11) . ?
C28 H28 1.0000 . ?
O29 C115 1.384(10) . ?
O29 H29O 0.8400 . ?
C29 C30 1.516(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O30 C116 1.378(9) . ?
O30 H30O 0.8400 . ?
C30 C31 1.481(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O31 C121 1.414(9) . ?
O31 H31O 0.8400 . ?
C31 C32 1.524(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O32 C122 1.365(8) . ?
O32 H32O 0.8400 . ?
C32 C33 1.409(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O33 C123 1.363(9) . ?
O33 H33O 0.8400 . ?
C33 C34 1.595(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 C128 1.395(10) . ?
O34 H34O 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O35 C129 1.369(10) . ?
O35 H35O 0.8400 . ?
C35 C36 1.527(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O36 C130 1.394(11) . ?
O36 H36O 0.8400 . ?
C36 C37 1.517(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.485(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.461(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C42 1.514(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.478(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.535(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.508(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.468(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.516(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.541(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.560(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.457(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.595(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.366(10) . ?
C53 C54 1.399(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(11) . ?
C54 C80 1.484(11) . ?
C55 C56 1.402(12) . ?
C56 C57 1.380(11) . ?
C57 C58 1.377(11) . ?
C58 C59 1.565(10) . ?
C59 C81 1.515(10) . ?
C59 C61 1.527(10) . ?
C59 H59 1.0000 . ?
C60 C61 1.375(10) . ?
C60 C65 1.392(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(10) . ?
C62 C63 1.375(11) . ?
C63 C64 1.382(11) . ?
C64 C65 1.374(10) . ?
C65 C66 1.525(11) . ?
C66 C68 1.539(13) . ?
C66 C87 1.546(11) . ?
C66 H66 1.0000 . ?
C67 C68 1.373(13) . ?
C67 C72 1.379(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.401(12) . ?
C69 C70 1.362(15) . ?
C70 C71 1.438(16) . ?
C71 C72 1.379(13) . ?
C72 C73 1.573(15) . ?
C73 C75 1.498(15) . ?
C73 C93 1.542(11) . ?
C73 H73 1.0000 . ?
C74 C75 1.358(12) . ?
C74 C79 1.379(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(13) . ?
C76 C77 1.402(16) . ?
C77 C78 1.358(15) . ?
C78 C79 1.397(11) . ?
C79 C80 1.568(13) . ?
C80 C99 1.560(10) . ?
C80 H80 1.0000 . ?
C81 C82 1.529(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.475(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.597(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.517(17) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.550(17) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.534(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.539(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.488(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.534(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.579(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.529(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.527(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.519(15) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.572(17) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.514(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.516(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.531(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C102 C101 1.531(15) . ?
C102 C103 1.617(16) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C104 C103 1.483(16) . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C105 C110 1.383(13) . ?
C105 C106 1.385(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.390(14) . ?
C106 C132 1.515(14) . ?
C107 C108 1.322(17) . ?
C108 C109 1.396(17) . ?
C109 C110 1.338(12) . ?
C110 C111 1.538(13) . ?
C111 C113 1.509(12) . ?
C111 C133 1.559(12) . ?
C111 H111 1.0000 . ?
C112 C117 1.392(11) . ?
C112 C113 1.397(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(11) . ?
C114 C115 1.368(12) . ?
C115 C116 1.363(12) . ?
C116 C117 1.391(10) . ?
C117 C118 1.511(10) . ?
C118 C120 1.513(10) . ?
C118 C139 1.548(10) . ?
C118 H118 1.0000 . ?
C119 C120 1.389(9) . ?
C119 C124 1.391(10) . ?
C119 H119 0.9500 . ?
C120 C121 1.367(10) . ?
C121 C122 1.355(10) . ?
C122 C123 1.404(10) . ?
C123 C124 1.399(10) . ?
C124 C125 1.538(10) . ?
C125 C127 1.528(11) . ?
C125 C145 1.549(9) . ?
C125 H125 1.0000 . ?
C126 C127 1.386(11) . ?
C126 C131 1.396(11) . ?
C126 H126 0.9500 . ?
C127 C128 1.379(11) . ?
C128 C129 1.378(12) . ?
C129 C130 1.385(14) . ?
C130 C131 1.411(13) . ?
C131 C132 1.510(13) . ?
C132 C151 1.523(11) . ?
C132 H132 1.0000 . ?
C134 C135 1.526(15) . ?
C134 C133 1.562(13) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.597(16) . ?
C135 H13C 0.9900 . ?
C135 H13D 0.9900 . ?
C139 C140 1.531(10) . ?
C139 H13E 0.9900 . ?
C139 H13F 0.9900 . ?
C140 C141 1.507(9) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.530(10) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.509(11) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.521(12) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C145 C146 1.509(9) . ?
C145 H14L 0.9900 . ?
C145 H14M 0.9900 . ?
C146 C147 1.521(10) . ?
C146 H14N 0.9900 . ?
C146 H14X 0.9900 . ?
C147 C148 1.508(11) . ?
C147 H14P 0.9900 . ?
C147 H14Q 0.9900 . ?
C148 C149 1.537(13) . ?
C148 H14R 0.9900 . ?
C148 H14S 0.9900 . ?
C149 C150 1.554(14) . ?
C149 H14T 0.9900 . ?
C149 H14U 0.9900 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.540(11) . ?
C151 H15D 0.9900 . ?
C151 H15E 0.9900 . ?
C152 C153 1.463(13) . ?
C152 H15F 0.9900 . ?
C152 H15G 0.9900 . ?
C153 C154 1.570(16) . ?
C153 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C154 C155 1.530(16) . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C155 C156 1.489(17) . ?
C155 H15L 0.9900 . ?
C155 H15M 0.9900 . ?
N1S C2S 1.105(11) . ?
C1S C2S 1.526(16) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
N2S C4S 1.075(12) . ?
C4S C3S 1.47(2) . ?
C1Z C9Z 1.36(3) . ?
C1Z C2Z 1.42(2) . ?
C1Z C6Z 1.43(3) . ?
C2Z C3Z 1.35(3) . ?
C2Z C16Z 1.54(3) . ?
C3Z C4Z 1.48(3) . ?
C3Z C17Z 1.61(3) . ?
C4Z C5Z 1.30(2) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.58(3) . ?
C5Z H5Z 0.9500 . ?
C6Z C7Z 1.45(3) . ?
C7Z C8Z 1.35(3) . ?
C7Z H7Z 0.9500 . ?
C8Z C10Z 1.41(4) . ?
C8Z H8Z 0.9500 . ?
C9Z C10Z 1.42(2) . ?
C9Z C14Z 1.44(3) . ?
C10Z C11Z 1.34(3) . ?
C11Z C12Z 1.49(3) . ?
C11Z H11Z 0.9500 . ?
C12Z C13Z 1.30(2) . ?
C12Z H12Z 0.9500 . ?
C13Z C14Z 1.57(3) . ?
C13Z H13Z 0.9500 . ?
C14Z C15Z 1.45(2) . ?
C15Z C16Z 1.36(2) . ?
C15Z H15Z 0.9500 . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.43(4) . ?
C19Z C18Z 1.95(5) . ?
C101 H10H 0.9900 . ?
C101 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C136 C137 1.534(16) . ?
C136 H13I 0.9900 . ?
C136 H13J 0.9900 . ?
C137 C138 1.504(16) . ?
C137 H13K 0.9900 . ?
C137 H13L 0.9900 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13P 0.9800 . ?
C1Q C2Q 1.35(4) . ?
C1Q C3Q 1.38(4) . ?
C2Q C3Q 2.01(5) . ?
C3Q C7Q 1.36(5) . ?
C5Q C7Q 1.33(5) 2_666 ?
C7Q C5Q 1.33(5) 2_666 ?
C156 H15N 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O3S O3S 1.40(5) 2_856 ?

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
C3 O1 H1O 109.5 . . ?
C6 C1 C2 123.2(7) . . ?
C6 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C4 O2 H2O 109.5 . . ?
C3 C2 C1 117.7(7) . . ?
C3 C2 C28 120.3(8) . . ?
C1 C2 C28 122.0(7) . . ?
C5 O3 H3O 109.5 . . ?
O1 C3 C2 120.7(8) . . ?
O1 C3 C4 118.5(7) . . ?
C2 C3 C4 120.8(8) . . ?
C10 O4 H4O 109.5 . . ?
C5 C4 O2 118.0(9) . . ?
C5 C4 C3 120.6(8) . . ?
O2 C4 C3 121.3(9) . . ?
C11 O5 H5O 109.5 . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 O3 120.1(8) . . ?
C6 C5 O3 118.7(9) . . ?
C12 O6 H6O 109.5 . . ?
C1 C6 C5 116.5(8) . . ?
C1 C6 C7 122.2(7) . . ?
C5 C6 C7 121.3(8) . . ?
C17 O7 H7O 109.5 . . ?
C9 C7 C29 115.4(7) . . ?
C9 C7 C6 111.3(6) . . ?
C29 C7 C6 111.6(6) . . ?
C9 C7 H7 105.9 . . ?
C29 C7 H7 105.9 . . ?
C6 C7 H7 105.9 . . ?
C18 O8 H8O 109.5 . . ?
C13 C8 C9 124.3(7) . . ?
C13 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C19 O9 H9O 109.5 . . ?
C10 C9 C8 116.3(7) . . ?
C10 C9 C7 122.0(7) . . ?
C8 C9 C7 121.8(7) . . ?
C24 O10 H10O 109.5 . . ?
C11 C10 O4 119.2(8) . . ?
C11 C10 C9 121.0(9) . . ?
O4 C10 C9 119.8(8) . . ?
C25 O11 H11O 109.5 . . ?
C12 C11 C10 121.8(8) . . ?
C12 C11 O5 119.8(9) . . ?
C10 C11 O5 118.4(10) . . ?
C26 O12 H12O 109.5 . . ?
C11 C12 O6 118.8(9) . . ?
C11 C12 C13 120.7(8) . . ?
O6 C12 C13 120.6(10) . . ?
C55 O13 H13O 109.5 . . ?
C8 C13 C12 115.9(8) . . ?
C8 C13 C14 122.9(7) . . ?
C12 C13 C14 121.2(7) . . ?
C56 O14 H14O 109.5 . . ?
C16 C14 C13 110.4(6) . . ?
C16 C14 C35 113.4(7) . . ?
C13 C14 C35 112.5(6) . . ?
C16 C14 H14 106.7 . . ?
C13 C14 H14 106.7 . . ?
C35 C14 H14 106.7 . . ?
C57 O15 H15O 109.5 . . ?
C20 C15 C16 122.0(7) . . ?
C20 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C62 O16 H16O 109.5 . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 C14 121.1(7) . . ?
C15 C16 C14 121.1(6) . . ?
C63 O17 H17O 109.5 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 O7 119.9(7) . . ?
C18 C17 O7 119.2(7) . . ?
C64 O18 H18O 109.5 . . ?
C19 C18 O8 122.1(8) . . ?
C19 C18 C17 119.5(8) . . ?
O8 C18 C17 118.3(9) . . ?
C69 O19 H19O 109.5 . . ?
C18 C19 C20 122.1(7) . . ?
C18 C19 O9 118.0(8) . . ?
C20 C19 O9 119.9(8) . . ?
C70 O20 H20O 109.5 . . ?
C19 C20 C15 117.7(8) . . ?
C19 C20 C21 121.1(7) . . ?
C15 C20 C21 121.2(7) . . ?
C71 O21 H21O 109.5 . . ?
C23 C21 C20 114.1(6) . . ?
C23 C21 C41 112.1(7) . . ?
C20 C21 C41 111.6(6) . . ?
C23 C21 H21 106.1 . . ?
C20 C21 H21 106.1 . . ?
C41 C21 H21 106.1 . . ?
C76 O22 H22O 109.5 . . ?
C23 C22 C27 123.1(8) . . ?
C23 C22 H22 118.5 . . ?
C27 C22 H22 118.5 . . ?
C77 O23 H23O 109.5 . . ?
C22 C23 C24 117.4(7) . . ?
C22 C23 C21 123.3(7) . . ?
C24 C23 C21 119.3(7) . . ?
C78 O24 H24O 109.5 . . ?
O10 C24 C25 123.1(8) . . ?
O10 C24 C23 119.9(7) . . ?
C25 C24 C23 117.0(9) . . ?
C107 O25 H25O 109.5 . . ?
C26 C25 C24 123.9(9) . . ?
C26 C25 O11 120.8(8) . . ?
C24 C25 O11 115.2(10) . . ?
C108 O26 H26O 109.5 . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 O12 119.1(8) . . ?
C27 C26 O12 120.3(8) . . ?
C109 O27 H27O 109.5 . . ?
C26 C27 C22 117.9(8) . . ?
C26 C27 C28 120.3(7) . . ?
C22 C27 C28 121.8(8) . . ?
C114 O28 H28O 109.5 . . ?
C27 C28 C2 111.3(6) . . ?
C27 C28 C47 113.3(6) . . ?
C2 C28 C47 112.1(7) . . ?
C27 C28 H28 106.5 . . ?
C2 C28 H28 106.5 . . ?
C47 C28 H28 106.5 . . ?
C115 O29 H29O 109.5 . . ?
C7 C29 C30 114.9(7) . . ?
C7 C29 H29A 108.5 . . ?
C30 C29 H29A 108.6 . . ?
C7 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C116 O30 H30O 109.5 . . ?
C31 C30 C29 114.7(8) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C121 O31 H31O 109.5 . . ?
C30 C31 C32 117.5(12) . . ?
C30 C31 H31A 107.9 . . ?
C32 C31 H31A 107.9 . . ?
C30 C31 H31B 107.9 . . ?
C32 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C122 O32 H32O 109.5 . . ?
C33 C32 C31 107.0(16) . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C123 O33 H33O 109.5 . . ?
C32 C33 C34 109.4(17) . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C128 O34 H34O 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C129 O35 H35O 109.5 . . ?
C36 C35 C14 111.7(7) . . ?
C36 C35 H35A 109.3 . . ?
C14 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C14 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C130 O36 H36O 109.5 . . ?
C37 C36 C35 113.2(7) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 110.5(9) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 108.5(13) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 108.3(13) . . ?
C40 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C42 C41 C21 111.7(8) . . ?
C42 C41 H41A 109.3 . . ?
C21 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C21 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 114.9(9) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 111.9(14) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 116.6(18) . . ?
C45 C44 H44A 108.2 . . ?
C43 C44 H44A 108.2 . . ?
C45 C44 H44B 108.1 . . ?
C43 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C46 C45 C44 109.5(18) . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C28 113.3(7) . . ?
C48 C47 H47A 108.9 . . ?
C28 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C28 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 110.9(8) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C50 112.3(12) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C49 113.4(16) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 99.7(16) . . ?
C50 C51 H51A 111.9 . . ?
C52 C51 H51A 111.8 . . ?
C50 C51 H51B 111.8 . . ?
C52 C51 H51B 111.8 . . ?
H51A C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 122.7(8) . . ?
C58 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C55 C54 C53 116.9(7) . . ?
C55 C54 C80 120.6(7) . . ?
C53 C54 C80 122.6(7) . . ?
O13 C55 C54 120.6(8) . . ?
O13 C55 C56 118.4(8) . . ?
C54 C55 C56 120.9(7) . . ?
O14 C56 C57 120.5(8) . . ?
O14 C56 C55 119.9(8) . . ?
C57 C56 C55 119.7(8) . . ?
C58 C57 C56 120.3(8) . . ?
C58 C57 O15 122.5(7) . . ?
C56 C57 O15 117.2(8) . . ?
C53 C58 C57 119.5(7) . . ?
C53 C58 C59 121.0(7) . . ?
C57 C58 C59 119.4(7) . . ?
C81 C59 C61 114.6(7) . . ?
C81 C59 C58 112.4(6) . . ?
C61 C59 C58 109.9(5) . . ?
C81 C59 H59 106.5 . . ?
C61 C59 H59 106.5 . . ?
C58 C59 H59 106.5 . . ?
C61 C60 C65 124.3(7) . . ?
C61 C60 H60 117.9 . . ?
C65 C60 H60 117.9 . . ?
C60 C61 C62 117.3(7) . . ?
C60 C61 C59 122.6(6) . . ?
C62 C61 C59 120.1(7) . . ?
O16 C62 C63 117.8(7) . . ?
O16 C62 C61 122.0(7) . . ?
C63 C62 C61 120.2(7) . . ?
C62 C63 C64 120.6(7) . . ?
C62 C63 O17 121.1(8) . . ?
C64 C63 O17 118.2(7) . . ?
C65 C64 C63 121.2(7) . . ?
C65 C64 O18 121.4(7) . . ?
C63 C64 O18 117.4(7) . . ?
C64 C65 C60 116.3(7) . . ?
C64 C65 C66 121.7(7) . . ?
C60 C65 C66 121.9(7) . . ?
C65 C66 C68 109.6(6) . . ?
C65 C66 C87 113.3(7) . . ?
C68 C66 C87 113.5(7) . . ?
C65 C66 H66 106.7 . . ?
C68 C66 H66 106.7 . . ?
C87 C66 H66 106.7 . . ?
C68 C67 C72 123.0(9) . . ?
C68 C67 H67 118.5 . . ?
C72 C67 H67 118.5 . . ?
C67 C68 C69 117.8(10) . . ?
C67 C68 C66 122.7(8) . . ?
C69 C68 C66 119.5(9) . . ?
C70 C69 O19 117.7(9) . . ?
C70 C69 C68 121.5(11) . . ?
O19 C69 C68 120.7(10) . . ?
O20 C70 C69 122.9(12) . . ?
O20 C70 C71 117.9(12) . . ?
C69 C70 C71 119.2(10) . . ?
O21 C71 C72 123.4(11) . . ?
O21 C71 C70 117.2(10) . . ?
C72 C71 C70 119.4(10) . . ?
C71 C72 C67 119.1(10) . . ?
C71 C72 C73 118.3(10) . . ?
C67 C72 C73 122.6(8) . . ?
C75 C73 C93 116.1(9) . . ?
C75 C73 C72 112.1(7) . . ?
C93 C73 C72 109.4(9) . . ?
C75 C73 H73 106.2 . . ?
C93 C73 H73 106.2 . . ?
C72 C73 H73 106.2 . . ?
C75 C74 C79 123.4(8) . . ?
C75 C74 H74 118.3 . . ?
C79 C74 H74 118.3 . . ?
C74 C75 C76 119.4(10) . . ?
C74 C75 C73 122.5(8) . . ?
C76 C75 C73 118.1(10) . . ?
O22 C76 C75 124.0(12) . . ?
O22 C76 C77 117.9(10) . . ?
C75 C76 C77 118.1(10) . . ?
C78 C77 C76 121.7(9) . . ?
C78 C77 O23 118.1(13) . . ?
C76 C77 O23 120.1(11) . . ?
C77 C78 O24 118.9(9) . . ?
C77 C78 C79 120.1(11) . . ?
O24 C78 C79 121.0(10) . . ?
C74 C79 C78 117.2(9) . . ?
C74 C79 C80 123.2(7) . . ?
C78 C79 C80 119.6(9) . . ?
C54 C80 C99 113.6(6) . . ?
C54 C80 C79 112.1(6) . . ?
C99 C80 C79 111.0(7) . . ?
C54 C80 H80 106.5 . . ?
C99 C80 H80 106.6 . . ?
C79 C80 H80 106.5 . . ?
C59 C81 C82 114.9(9) . . ?
C59 C81 H81A 108.5 . . ?
C82 C81 H81A 108.5 . . ?
C59 C81 H81B 108.5 . . ?
C82 C81 H81B 108.6 . . ?
H81A C81 H81B 107.5 . . ?
C83 C82 C81 118.6(15) . . ?
C83 C82 H82A 107.6 . . ?
C81 C82 H82A 107.6 . . ?
C83 C82 H82B 107.7 . . ?
C81 C82 H82B 107.7 . . ?
H82A C82 H82B 107.1 . . ?
C82 C83 C84 111.9(16) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C85 C84 C83 105.9(16) . . ?
C85 C84 H84A 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C85 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
C84 C85 C86 112.7(18) . . ?
C84 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
C84 C85 H85B 109.0 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.4 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C66 111.6(8) . . ?
C88 C87 H87A 109.3 . . ?
C66 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C66 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 C89 111.7(9) . . ?
C87 C88 H88A 109.3 . . ?
C89 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C89 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C90 C89 C88 112.5(13) . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89B 109.1 . . ?
C88 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 C91 114.1(16) . . ?
C89 C90 H90A 108.7 . . ?
C91 C90 H90A 108.7 . . ?
C89 C90 H90B 108.7 . . ?
C91 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C90 C91 C92 106.2(16) . . ?
C90 C91 H91A 110.5 . . ?
C92 C91 H91A 110.5 . . ?
C90 C91 H91B 110.5 . . ?
C92 C91 H91B 110.5 . . ?
H91A C91 H91B 108.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C73 112.7(9) . . ?
C94 C93 H93A 109.1 . . ?
C73 C93 H93A 109.1 . . ?
C94 C93 H93B 109.0 . . ?
C73 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C95 C94 C93 115.2(10) . . ?
C95 C94 H94A 108.5 . . ?
C93 C94 H94A 108.5 . . ?
C95 C94 H94B 108.5 . . ?
C93 C94 H94B 108.5 . . ?
H94A C94 H94B 107.5 . . ?
C96 C95 C94 116.9(12) . . ?
C96 C95 H95A 108.1 . . ?
C94 C95 H95A 108.1 . . ?
C96 C95 H95B 108.1 . . ?
C94 C95 H95B 108.1 . . ?
H95A C95 H95B 107.3 . . ?
C95 C96 C97 109.1(15) . . ?
C95 C96 H96A 109.9 . . ?
C97 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
C97 C96 H96B 109.8 . . ?
H96A C96 H96B 108.3 . . ?
C98 C97 C96 107.4(18) . . ?
C98 C97 H97A 110.2 . . ?
C96 C97 H97A 110.2 . . ?
C98 C97 H97B 110.2 . . ?
C96 C97 H97B 110.3 . . ?
H97A C97 H97B 108.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.4 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C80 112.0(8) . . ?
C100 C99 H99A 109.2 . . ?
C80 C99 H99A 109.2 . . ?
C100 C99 H99B 109.2 . . ?
C80 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 C101 111.2(9) . . ?
C99 C100 H10A 109.4 . . ?
C101 C100 H10A 109.4 . . ?
C99 C100 H10B 109.4 . . ?
C101 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
C101 C102 C103 103.4(14) . . ?
C101 C102 H10C 111.1 . . ?
C103 C102 H10C 111.1 . . ?
C101 C102 H10D 111.1 . . ?
C103 C102 H10D 111.1 . . ?
H10C C102 H10D 109.0 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C104 H10G 109.4 . . ?
H10E C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C110 C105 C106 123.3(9) . . ?
C110 C105 H105 118.3 . . ?
C106 C105 H105 118.3 . . ?
C105 C106 C107 114.9(11) . . ?
C105 C106 C132 122.5(8) . . ?
C107 C106 C132 122.5(10) . . ?
C108 C107 C106 123.2(12) . . ?
C108 C107 O25 119.5(10) . . ?
C106 C107 O25 117.3(12) . . ?
C107 C108 C109 119.7(10) . . ?
C107 C108 O26 121.0(14) . . ?
C109 C108 O26 119.2(13) . . ?
C110 C109 C108 120.5(11) . . ?
C110 C109 O27 122.3(11) . . ?
C108 C109 O27 117.1(9) . . ?
C109 C110 C105 118.2(10) . . ?
C109 C110 C111 121.8(10) . . ?
C105 C110 C111 120.0(8) . . ?
C113 C111 C110 112.9(6) . . ?
C113 C111 C133 112.7(7) . . ?
C110 C111 C133 113.4(8) . . ?
C113 C111 H111 105.6 . . ?
C110 C111 H111 105.6 . . ?
C133 C111 H111 105.6 . . ?
C117 C112 C113 123.4(7) . . ?
C117 C112 H112 118.3 . . ?
C113 C112 H112 118.3 . . ?
C114 C113 C112 117.1(8) . . ?
C114 C113 C111 121.6(7) . . ?
C112 C113 C111 121.3(7) . . ?
C115 C114 O28 119.9(8) . . ?
C115 C114 C113 120.2(7) . . ?
O28 C114 C113 119.8(9) . . ?
C116 C115 C114 121.6(8) . . ?
C116 C115 O29 119.7(9) . . ?
C114 C115 O29 118.7(8) . . ?
C115 C116 O30 119.7(7) . . ?
C115 C116 C117 121.1(8) . . ?
O30 C116 C117 119.2(7) . . ?
C116 C117 C112 116.5(7) . . ?
C116 C117 C118 122.4(7) . . ?
C112 C117 C118 120.9(6) . . ?
C117 C118 C120 112.6(5) . . ?
C117 C118 C139 113.0(6) . . ?
C120 C118 C139 112.8(6) . . ?
C117 C118 H118 105.9 . . ?
C120 C118 H118 105.9 . . ?
C139 C118 H118 105.9 . . ?
C120 C119 C124 124.5(6) . . ?
C120 C119 H119 117.7 . . ?
C124 C119 H119 117.7 . . ?
C121 C120 C119 115.8(7) . . ?
C121 C120 C118 121.5(7) . . ?
C119 C120 C118 122.5(6) . . ?
C122 C121 C120 123.5(7) . . ?
C122 C121 O31 116.7(7) . . ?
C120 C121 O31 119.7(7) . . ?
C121 C122 O32 121.1(7) . . ?
C121 C122 C123 119.4(7) . . ?
O32 C122 C123 119.5(7) . . ?
O33 C123 C124 121.2(7) . . ?
O33 C123 C122 118.6(6) . . ?
C124 C123 C122 120.2(7) . . ?
C119 C124 C123 116.4(6) . . ?
C119 C124 C125 123.6(6) . . ?
C123 C124 C125 120.0(6) . . ?
C127 C125 C124 110.9(6) . . ?
C127 C125 C145 113.3(6) . . ?
C124 C125 C145 111.8(6) . . ?
C127 C125 H125 106.8 . . ?
C124 C125 H125 106.8 . . ?
C145 C125 H125 106.8 . . ?
C127 C126 C131 123.6(8) . . ?
C127 C126 H126 118.2 . . ?
C131 C126 H126 118.2 . . ?
C128 C127 C126 117.5(8) . . ?
C128 C127 C125 120.0(8) . . ?
C126 C127 C125 122.4(7) . . ?
C127 C128 C129 122.1(9) . . ?
C127 C128 O34 120.5(8) . . ?
C129 C128 O34 117.4(8) . . ?
O35 C129 C128 122.1(10) . . ?
O35 C129 C130 118.8(9) . . ?
C128 C129 C130 119.0(8) . . ?
C129 C130 O36 118.5(9) . . ?
C129 C130 C131 121.8(9) . . ?
O36 C130 C131 119.6(10) . . ?
C126 C131 C130 115.8(9) . . ?
C126 C131 C132 123.6(8) . . ?
C130 C131 C132 120.5(8) . . ?
C131 C132 C106 110.8(6) . . ?
C131 C132 C151 112.4(7) . . ?
C106 C132 C151 113.4(8) . . ?
C131 C132 H132 106.6 . . ?
C106 C132 H132 106.6 . . ?
C151 C132 H132 106.6 . . ?
C135 C134 C133 116.6(13) . . ?
C135 C134 H13A 108.2 . . ?
C133 C134 H13A 108.2 . . ?
C135 C134 H13B 108.1 . . ?
C133 C134 H13B 108.1 . . ?
H13A C134 H13B 107.3 . . ?
C134 C135 C136 115.6(16) . . ?
C134 C135 H13C 108.4 . . ?
C136 C135 H13C 108.4 . . ?
C134 C135 H13D 108.4 . . ?
C136 C135 H13D 108.4 . . ?
H13C C135 H13D 107.4 . . ?
C140 C139 C118 111.7(6) . . ?
C140 C139 H13E 109.3 . . ?
C118 C139 H13E 109.3 . . ?
C140 C139 H13F 109.3 . . ?
C118 C139 H13F 109.3 . . ?
H13E C139 H13F 107.9 . . ?
C141 C140 C139 112.3(7) . . ?
C141 C140 H14A 109.1 . . ?
C139 C140 H14A 109.1 . . ?
C141 C140 H14B 109.2 . . ?
C139 C140 H14B 109.2 . . ?
H14A C140 H14B 107.9 . . ?
C140 C141 C142 113.5(7) . . ?
C140 C141 H14C 108.9 . . ?
C142 C141 H14C 108.9 . . ?
C140 C141 H14D 108.9 . . ?
C142 C141 H14D 108.9 . . ?
H14C C141 H14D 107.7 . . ?
C143 C142 C141 112.4(8) . . ?
C143 C142 H14E 109.1 . . ?
C141 C142 H14E 109.1 . . ?
C143 C142 H14F 109.1 . . ?
C141 C142 H14F 109.1 . . ?
H14E C142 H14F 107.8 . . ?
C142 C143 C144 111.2(9) . . ?
C142 C143 H14G 109.4 . . ?
C144 C143 H14G 109.4 . . ?
C142 C143 H14H 109.4 . . ?
C144 C143 H14H 109.4 . . ?
H14G C143 H14H 108.0 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C146 C145 C125 112.5(6) . . ?
C146 C145 H14L 109.1 . . ?
C125 C145 H14L 109.1 . . ?
C146 C145 H14M 109.1 . . ?
C125 C145 H14M 109.1 . . ?
H14L C145 H14M 107.8 . . ?
C145 C146 C147 114.5(7) . . ?
C145 C146 H14N 108.6 . . ?
C147 C146 H14N 108.6 . . ?
C145 C146 H14X 108.7 . . ?
C147 C146 H14X 108.6 . . ?
H14N C146 H14X 107.6 . . ?
C148 C147 C146 113.0(8) . . ?
C148 C147 H14P 109.0 . . ?
C146 C147 H14P 109.0 . . ?
C148 C147 H14Q 109.0 . . ?
C146 C147 H14Q 109.0 . . ?
H14P C147 H14Q 107.8 . . ?
C147 C148 C149 114.4(10) . . ?
C147 C148 H14R 108.7 . . ?
C149 C148 H14R 108.7 . . ?
C147 C148 H14S 108.7 . . ?
C149 C148 H14S 108.6 . . ?
H14R C148 H14S 107.6 . . ?
C148 C149 C150 108.4(12) . . ?
C148 C149 H14T 110.0 . . ?
C150 C149 H14T 110.0 . . ?
C148 C149 H14U 110.0 . . ?
C150 C149 H14U 110.0 . . ?
H14T C149 H14U 108.4 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C132 C151 C152 114.3(8) . . ?
C132 C151 H15D 108.7 . . ?
C152 C151 H15D 108.7 . . ?
C132 C151 H15E 108.7 . . ?
C152 C151 H15E 108.7 . . ?
H15D C151 H15E 107.6 . . ?
C153 C152 C151 116.0(10) . . ?
C153 C152 H15F 108.3 . . ?
C151 C152 H15F 108.3 . . ?
C153 C152 H15G 108.3 . . ?
C151 C152 H15G 108.3 . . ?
H15F C152 H15G 107.4 . . ?
C152 C153 C154 106.9(13) . . ?
C152 C153 H15H 110.3 . . ?
C154 C153 H15H 110.3 . . ?
C152 C153 H15I 110.3 . . ?
C154 C153 H15I 110.3 . . ?
H15H C153 H15I 108.6 . . ?
C155 C154 C153 115.9(16) . . ?
C155 C154 H15J 108.3 . . ?
C153 C154 H15J 108.3 . . ?
C155 C154 H15K 108.3 . . ?
C153 C154 H15K 108.3 . . ?
H15J C154 H15K 107.4 . . ?
C156 C155 C154 115.3(18) . . ?
C156 C155 H15L 108.5 . . ?
C154 C155 H15L 108.5 . . ?
C156 C155 H15M 108.4 . . ?
C154 C155 H15M 108.5 . . ?
H15L C155 H15M 107.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 177.0(13) . . ?
N2S C4S C3S 177.7(18) . . ?
C9Z C1Z C2Z 126(3) . . ?
C9Z C1Z C6Z 115(2) . . ?
C2Z C1Z C6Z 119(2) . . ?
C3Z C2Z C1Z 127(3) . . ?
C3Z C2Z C16Z 117(2) . . ?
C1Z C2Z C16Z 116(2) . . ?
C2Z C3Z C4Z 114(2) . . ?
C2Z C3Z C17Z 127(3) . . ?
C4Z C3Z C17Z 118(3) . . ?
C5Z C4Z C3Z 127(3) . . ?
C5Z C4Z H4Z 116.4 . . ?
C3Z C4Z H4Z 116.4 . . ?
C4Z C5Z C6Z 116(2) . . ?
C4Z C5Z H5Z 121.8 . . ?
C6Z C5Z H5Z 121.8 . . ?
C1Z C6Z C7Z 118(2) . . ?
C1Z C6Z C5Z 116(2) . . ?
C7Z C6Z C5Z 126(2) . . ?
C8Z C7Z C6Z 128(3) . . ?
C8Z C7Z H7Z 116.2 . . ?
C6Z C7Z H7Z 116.2 . . ?
C7Z C8Z C10Z 112(3) . . ?
C7Z C8Z H8Z 123.9 . . ?
C10Z C8Z H8Z 123.9 . . ?
C1Z C9Z C10Z 125(3) . . ?
C1Z C9Z C14Z 119(3) . . ?
C10Z C9Z C14Z 116(2) . . ?
C11Z C10Z C9Z 125(3) . . ?
C11Z C10Z C8Z 112(2) . . ?
C9Z C10Z C8Z 122(3) . . ?
C10Z C11Z C12Z 120(2) . . ?
C10Z C11Z H11Z 119.9 . . ?
C12Z C11Z H11Z 119.9 . . ?
C13Z C12Z C11Z 120(2) . . ?
C13Z C12Z H12Z 119.9 . . ?
C11Z C12Z H12Z 119.9 . . ?
C12Z C13Z C14Z 120(2) . . ?
C12Z C13Z H13Z 120.2 . . ?
C14Z C13Z H13Z 120.2 . . ?
C9Z C14Z C15Z 116(2) . . ?
C9Z C14Z C13Z 118.5(18) . . ?
C15Z C14Z C13Z 126(2) . . ?
C16Z C15Z C14Z 127(2) . . ?
C16Z C15Z H15Z 116.6 . . ?
C14Z C15Z H15Z 116.6 . . ?
C15Z C16Z C2Z 115.6(19) . . ?
C15Z C16Z H16Z 122.2 . . ?
C2Z C16Z H16Z 122.2 . . ?
C18Z C17Z C3Z 111.7(19) . . ?
C100 C101 C102 111.6(10) . . ?
C100 C101 H10H 109.3 . . ?
C102 C101 H10H 109.3 . . ?
C100 C101 H10I 109.3 . . ?
C102 C101 H10I 109.3 . . ?
H10H C101 H10I 108.0 . . ?
C104 C103 C102 104.2(15) . . ?
C104 C103 H10J 110.9 . . ?
C102 C103 H10J 110.9 . . ?
C104 C103 H10K 111.0 . . ?
C102 C103 H10K 110.9 . . ?
H10J C103 H10K 108.9 . . ?
C134 C133 C111 113.1(9) . . ?
C134 C133 H13G 109.0 . . ?
C111 C133 H13G 109.0 . . ?
C134 C133 H13H 108.9 . . ?
C111 C133 H13H 109.0 . . ?
H13G C133 H13H 107.8 . . ?
C137 C136 C135 113.3(17) . . ?
C137 C136 H13I 108.9 . . ?
C135 C136 H13I 108.9 . . ?
C137 C136 H13J 108.9 . . ?
C135 C136 H13J 108.9 . . ?
H13I C136 H13J 107.7 . . ?
C138 C137 C136 118.9(19) . . ?
C138 C137 H13K 107.6 . . ?
C136 C137 H13K 107.6 . . ?
C138 C137 H13L 107.6 . . ?
C136 C137 H13L 107.6 . . ?
H13K C137 H13L 107.0 . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C137 C138 H13M 109.5 . . ?
C137 C138 H13N 109.4 . . ?
H13M C138 H13N 109.5 . . ?
C137 C138 H13P 109.5 . . ?
H13M C138 H13P 109.5 . . ?
H13N C138 H13P 109.5 . . ?
C2Q C1Q C3Q 95(3) . . ?
C1Q C2Q C3Q 42.9(18) . . ?
C7Q C3Q C1Q 150(4) . . ?
C7Q C3Q C2Q 109(3) . . ?
C1Q C3Q C2Q 42.0(17) . . ?
C17Z C18Z C19Z 108(3) . . ?
C5Q C7Q C3Q 143(5) 2_666 . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15P 109.4 . . ?
H15N C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
H15N C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
C6 C1 C2 C3 1.8(10) . . . . ?
C6 C1 C2 C28 179.4(6) . . . . ?
C1 C2 C3 O1 179.6(6) . . . . ?
C28 C2 C3 O1 1.9(10) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C28 C2 C3 C4 -177.6(7) . . . . ?
O1 C3 C4 C5 178.9(6) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
O1 C3 C4 O2 2.4(11) . . . . ?
C2 C3 C4 O2 -178.1(7) . . . . ?
O2 C4 C5 C6 177.9(7) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
O2 C4 C5 O3 -3.2(11) . . . . ?
C3 C4 C5 O3 -179.8(6) . . . . ?
C2 C1 C6 C5 -2.1(10) . . . . ?
C2 C1 C6 C7 179.7(6) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
O3 C5 C6 C1 -178.4(6) . . . . ?
C4 C5 C6 C7 178.7(7) . . . . ?
O3 C5 C6 C7 -0.2(10) . . . . ?
C1 C6 C7 C9 87.1(8) . . . . ?
C5 C6 C7 C9 -91.0(8) . . . . ?
C1 C6 C7 C29 -43.4(9) . . . . ?
C5 C6 C7 C29 138.5(7) . . . . ?
C13 C8 C9 C10 1.8(12) . . . . ?
C13 C8 C9 C7 -179.4(7) . . . . ?
C29 C7 C9 C10 -141.7(8) . . . . ?
C6 C7 C9 C10 89.9(9) . . . . ?
C29 C7 C9 C8 39.6(10) . . . . ?
C6 C7 C9 C8 -88.9(9) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C7 C9 C10 C11 -179.2(8) . . . . ?
C8 C9 C10 O4 179.0(7) . . . . ?
C7 C9 C10 O4 0.2(13) . . . . ?
O4 C10 C11 C12 -179.8(9) . . . . ?
C9 C10 C11 C12 -0.4(16) . . . . ?
O4 C10 C11 O5 0.5(14) . . . . ?
C9 C10 C11 O5 180.0(8) . . . . ?
C10 C11 C12 O6 -179.0(8) . . . . ?
O5 C11 C12 O6 0.7(14) . . . . ?
C10 C11 C12 C13 -0.1(15) . . . . ?
O5 C11 C12 C13 179.6(8) . . . . ?
C9 C8 C13 C12 -2.2(11) . . . . ?
C9 C8 C13 C14 177.0(7) . . . . ?
C11 C12 C13 C8 1.3(12) . . . . ?
O6 C12 C13 C8 -179.8(7) . . . . ?
C11 C12 C13 C14 -177.9(8) . . . . ?
O6 C12 C13 C14 1.0(12) . . . . ?
C8 C13 C14 C16 90.8(8) . . . . ?
C12 C13 C14 C16 -90.1(8) . . . . ?
C8 C13 C14 C35 -37.0(10) . . . . ?
C12 C13 C14 C35 142.1(7) . . . . ?
C20 C15 C16 C17 -1.7(11) . . . . ?
C20 C15 C16 C14 179.5(6) . . . . ?
C13 C14 C16 C17 97.3(8) . . . . ?
C35 C14 C16 C17 -135.4(7) . . . . ?
C13 C14 C16 C15 -83.9(9) . . . . ?
C35 C14 C16 C15 43.4(9) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C14 C16 C17 C18 179.2(7) . . . . ?
C15 C16 C17 O7 -179.8(7) . . . . ?
C14 C16 C17 O7 -0.9(11) . . . . ?
C16 C17 C18 C19 2.0(12) . . . . ?
O7 C17 C18 C19 -177.8(7) . . . . ?
C16 C17 C18 O8 -179.6(7) . . . . ?
O7 C17 C18 O8 0.6(11) . . . . ?
O8 C18 C19 C20 178.5(7) . . . . ?
C17 C18 C19 C20 -3.2(12) . . . . ?
O8 C18 C19 O9 -2.2(11) . . . . ?
C17 C18 C19 O9 176.2(6) . . . . ?
C18 C19 C20 C15 1.9(11) . . . . ?
O9 C19 C20 C15 -177.5(6) . . . . ?
C18 C19 C20 C21 -178.6(7) . . . . ?
O9 C19 C20 C21 2.0(10) . . . . ?
C16 C15 C20 C19 0.6(10) . . . . ?
C16 C15 C20 C21 -178.9(7) . . . . ?
C19 C20 C21 C23 -96.5(8) . . . . ?
C15 C20 C21 C23 83.0(9) . . . . ?
C19 C20 C21 C41 135.0(7) . . . . ?
C15 C20 C21 C41 -45.4(9) . . . . ?
C27 C22 C23 C24 1.8(12) . . . . ?
C27 C22 C23 C21 -178.6(7) . . . . ?
C20 C21 C23 C22 -88.4(10) . . . . ?
C41 C21 C23 C22 39.7(10) . . . . ?
C20 C21 C23 C24 91.2(9) . . . . ?
C41 C21 C23 C24 -140.7(8) . . . . ?
C22 C23 C24 O10 178.7(8) . . . . ?
C21 C23 C24 O10 -0.9(13) . . . . ?
C22 C23 C24 C25 -1.3(14) . . . . ?
C21 C23 C24 C25 179.1(9) . . . . ?
O10 C24 C25 C26 -179.5(10) . . . . ?
C23 C24 C25 C26 0.5(17) . . . . ?
O10 C24 C25 O11 -2.5(16) . . . . ?
C23 C24 C25 O11 177.5(9) . . . . ?
C24 C25 C26 C27 -0.1(17) . . . . ?
O11 C25 C26 C27 -176.9(9) . . . . ?
C24 C25 C26 O12 -179.6(10) . . . . ?
O11 C25 C26 O12 3.5(16) . . . . ?
C25 C26 C27 C22 0.6(14) . . . . ?
O12 C26 C27 C22 -179.9(7) . . . . ?
C25 C26 C27 C28 179.2(9) . . . . ?
O12 C26 C27 C28 -1.3(13) . . . . ?
C23 C22 C27 C26 -1.5(12) . . . . ?
C23 C22 C27 C28 179.9(7) . . . . ?
C26 C27 C28 C2 -91.3(9) . . . . ?
C22 C27 C28 C2 87.3(9) . . . . ?
C26 C27 C28 C47 141.3(8) . . . . ?
C22 C27 C28 C47 -40.2(10) . . . . ?
C3 C2 C28 C27 92.3(8) . . . . ?
C1 C2 C28 C27 -85.2(9) . . . . ?
C3 C2 C28 C47 -139.6(7) . . . . ?
C1 C2 C28 C47 42.9(9) . . . . ?
C9 C7 C29 C30 65.0(9) . . . . ?
C6 C7 C29 C30 -166.7(7) . . . . ?
C7 C29 C30 C31 174.9(8) . . . . ?
C29 C30 C31 C32 169.6(12) . . . . ?
C30 C31 C32 C33 88(2) . . . . ?
C31 C32 C33 C34 172.4(17) . . . . ?
C16 C14 C35 C36 169.2(6) . . . . ?
C13 C14 C35 C36 -64.5(8) . . . . ?
C14 C35 C36 C37 -178.5(8) . . . . ?
C35 C36 C37 C38 -175.3(10) . . . . ?
C36 C37 C38 C39 171.0(14) . . . . ?
C37 C38 C39 C40 173.9(18) . . . . ?
C23 C21 C41 C42 65.3(10) . . . . ?
C20 C21 C41 C42 -165.2(8) . . . . ?
C21 C41 C42 C43 172.9(12) . . . . ?
C41 C42 C43 C44 -168.5(14) . . . . ?
C42 C43 C44 C45 72(3) . . . . ?
C43 C44 C45 C46 167(2) . . . . ?
C27 C28 C47 C48 -66.8(9) . . . . ?
C2 C28 C47 C48 166.1(7) . . . . ?
C28 C47 C48 C49 178.6(8) . . . . ?
C47 C48 C49 C50 -175.8(12) . . . . ?
C48 C49 C50 C51 -74(2) . . . . ?
C49 C50 C51 C52 172.9(17) . . . . ?
C58 C53 C54 C55 0.9(11) . . . . ?
C58 C53 C54 C80 179.6(7) . . . . ?
C53 C54 C55 O13 178.6(7) . . . . ?
C80 C54 C55 O13 -0.1(11) . . . . ?
C53 C54 C55 C56 -0.3(11) . . . . ?
C80 C54 C55 C56 -179.0(7) . . . . ?
O13 C55 C56 O14 0.4(13) . . . . ?
C54 C55 C56 O14 179.3(8) . . . . ?
O13 C55 C56 C57 -179.8(8) . . . . ?
C54 C55 C56 C57 -0.9(13) . . . . ?
O14 C56 C57 C58 -178.7(8) . . . . ?
C55 C56 C57 C58 1.5(13) . . . . ?
O14 C56 C57 O15 -0.1(13) . . . . ?
C55 C56 C57 O15 -179.8(7) . . . . ?
C54 C53 C58 C57 -0.3(11) . . . . ?
C54 C53 C58 C59 177.9(6) . . . . ?
C56 C57 C58 C53 -0.9(12) . . . . ?
O15 C57 C58 C53 -179.5(7) . . . . ?
C56 C57 C58 C59 -179.2(7) . . . . ?
O15 C57 C58 C59 2.2(11) . . . . ?
C53 C58 C59 C81 -41.7(10) . . . . ?
C57 C58 C59 C81 136.6(8) . . . . ?
C53 C58 C59 C61 87.2(8) . . . . ?
C57 C58 C59 C61 -94.5(8) . . . . ?
C65 C60 C61 C62 1.3(11) . . . . ?
C65 C60 C61 C59 -178.3(6) . . . . ?
C81 C59 C61 C60 37.8(10) . . . . ?
C58 C59 C61 C60 -89.9(8) . . . . ?
C81 C59 C61 C62 -141.8(7) . . . . ?
C58 C59 C61 C62 90.5(8) . . . . ?
C60 C61 C62 O16 179.8(6) . . . . ?
C59 C61 C62 O16 -0.6(10) . . . . ?
C60 C61 C62 C63 0.2(11) . . . . ?
C59 C61 C62 C63 179.8(7) . . . . ?
O16 C62 C63 C64 178.2(7) . . . . ?
C61 C62 C63 C64 -2.2(12) . . . . ?
O16 C62 C63 O17 -3.7(12) . . . . ?
C61 C62 C63 O17 175.9(7) . . . . ?
C62 C63 C64 C65 2.8(13) . . . . ?
O17 C63 C64 C65 -175.3(7) . . . . ?
C62 C63 C64 O18 -177.9(7) . . . . ?
O17 C63 C64 O18 3.9(12) . . . . ?
C63 C64 C65 C60 -1.4(11) . . . . ?
O18 C64 C65 C60 179.4(7) . . . . ?
C63 C64 C65 C66 -179.8(8) . . . . ?
O18 C64 C65 C66 0.9(12) . . . . ?
C61 C60 C65 C64 -0.7(11) . . . . ?
C61 C60 C65 C66 177.7(7) . . . . ?
C64 C65 C66 C68 -92.4(9) . . . . ?
C60 C65 C66 C68 89.2(8) . . . . ?
C64 C65 C66 C87 139.7(8) . . . . ?
C60 C65 C66 C87 -38.7(11) . . . . ?
C72 C67 C68 C69 -0.7(13) . . . . ?
C72 C67 C68 C66 179.5(8) . . . . ?
C65 C66 C68 C67 -86.9(9) . . . . ?
C87 C66 C68 C67 40.8(12) . . . . ?
C65 C66 C68 C69 93.2(9) . . . . ?
C87 C66 C68 C69 -139.1(8) . . . . ?
C67 C68 C69 C70 1.1(13) . . . . ?
C66 C68 C69 C70 -179.0(8) . . . . ?
C67 C68 C69 O19 -179.0(8) . . . . ?
C66 C68 C69 O19 0.9(12) . . . . ?
O19 C69 C70 O20 -2.8(15) . . . . ?
C68 C69 C70 O20 177.1(9) . . . . ?
O19 C69 C70 C71 179.9(8) . . . . ?
C68 C69 C70 C71 -0.2(15) . . . . ?
O20 C70 C71 O21 1.3(14) . . . . ?
C69 C70 C71 O21 178.7(8) . . . . ?
O20 C70 C71 C72 -178.6(8) . . . . ?
C69 C70 C71 C72 -1.1(15) . . . . ?
O21 C71 C72 C67 -178.3(8) . . . . ?
C70 C71 C72 C67 1.5(13) . . . . ?
O21 C71 C72 C73 -1.4(13) . . . . ?
C70 C71 C72 C73 178.4(9) . . . . ?
C68 C67 C72 C71 -0.6(13) . . . . ?
C68 C67 C72 C73 -177.4(8) . . . . ?
C71 C72 C73 C75 -92.1(10) . . . . ?
C67 C72 C73 C75 84.7(10) . . . . ?
C71 C72 C73 C93 137.7(9) . . . . ?
C67 C72 C73 C93 -45.6(12) . . . . ?
C79 C74 C75 C76 0.4(12) . . . . ?
C79 C74 C75 C73 -179.0(7) . . . . ?
C93 C73 C75 C74 37.4(12) . . . . ?
C72 C73 C75 C74 -89.3(10) . . . . ?
C93 C73 C75 C76 -142.0(8) . . . . ?
C72 C73 C75 C76 91.3(10) . . . . ?
C74 C75 C76 O22 -179.3(8) . . . . ?
C73 C75 C76 O22 0.1(13) . . . . ?
C74 C75 C76 C77 0.1(13) . . . . ?
C73 C75 C76 C77 179.6(8) . . . . ?
O22 C76 C77 C78 179.2(8) . . . . ?
C75 C76 C77 C78 -0.2(14) . . . . ?
O22 C76 C77 O23 0.7(14) . . . . ?
C75 C76 C77 O23 -178.7(8) . . . . ?
C76 C77 C78 O24 -179.3(8) . . . . ?
O23 C77 C78 O24 -0.8(12) . . . . ?
C76 C77 C78 C79 -0.2(14) . . . . ?
O23 C77 C78 C79 178.3(7) . . . . ?
C75 C74 C79 C78 -0.8(12) . . . . ?
C75 C74 C79 C80 -178.3(7) . . . . ?
C77 C78 C79 C74 0.7(12) . . . . ?
O24 C78 C79 C74 179.8(7) . . . . ?
C77 C78 C79 C80 178.3(7) . . . . ?
O24 C78 C79 C80 -2.6(11) . . . . ?
C55 C54 C80 C99 -138.3(8) . . . . ?
C53 C54 C80 C99 43.1(11) . . . . ?
C55 C54 C80 C79 94.9(9) . . . . ?
C53 C54 C80 C79 -83.7(9) . . . . ?
C74 C79 C80 C54 88.1(9) . . . . ?
C78 C79 C80 C54 -89.3(9) . . . . ?
C74 C79 C80 C99 -40.1(10) . . . . ?
C78 C79 C80 C99 142.5(7) . . . . ?
C61 C59 C81 C82 53.8(12) . . . . ?
C58 C59 C81 C82 -179.8(9) . . . . ?
C59 C81 C82 C83 60.1(19) . . . . ?
C81 C82 C83 C84 163.8(17) . . . . ?
C82 C83 C84 C85 173(2) . . . . ?
C83 C84 C85 C86 -172(2) . . . . ?
C65 C66 C87 C88 -61.5(11) . . . . ?
C68 C66 C87 C88 172.6(8) . . . . ?
C66 C87 C88 C89 177.3(12) . . . . ?
C87 C88 C89 C90 176.2(16) . . . . ?
C88 C89 C90 C91 164.1(19) . . . . ?
C89 C90 C91 C92 -175(2) . . . . ?
C75 C73 C93 C94 166.8(8) . . . . ?
C72 C73 C93 C94 -65.2(10) . . . . ?
C73 C93 C94 C95 179.6(9) . . . . ?
C93 C94 C95 C96 -69.1(17) . . . . ?
C94 C95 C96 C97 -66(2) . . . . ?
C95 C96 C97 C98 -165.7(18) . . . . ?
C54 C80 C99 C100 64.2(10) . . . . ?
C79 C80 C99 C100 -168.5(8) . . . . ?
C80 C99 C100 C101 174.7(9) . . . . ?
C110 C105 C106 C107 -1.0(12) . . . . ?
C110 C105 C106 C132 -176.6(8) . . . . ?
C105 C106 C107 C108 3.3(16) . . . . ?
C132 C106 C107 C108 178.9(11) . . . . ?
C105 C106 C107 O25 179.9(8) . . . . ?
C132 C106 C107 O25 -4.5(14) . . . . ?
C106 C107 C108 C109 -5.2(19) . . . . ?
O25 C107 C108 C109 178.3(10) . . . . ?
C106 C107 C108 O26 178.6(11) . . . . ?
O25 C107 C108 O26 2.1(19) . . . . ?
C107 C108 C109 C110 4.8(18) . . . . ?
O26 C108 C109 C110 -179.0(10) . . . . ?
C107 C108 C109 O27 -178.9(10) . . . . ?
O26 C108 C109 O27 -2.6(16) . . . . ?
C108 C109 C110 C105 -2.6(14) . . . . ?
O27 C109 C110 C105 -178.8(8) . . . . ?
C108 C109 C110 C111 177.6(9) . . . . ?
O27 C109 C110 C111 1.4(14) . . . . ?
C106 C105 C110 C109 0.8(13) . . . . ?
C106 C105 C110 C111 -179.3(7) . . . . ?
C109 C110 C111 C113 -90.8(10) . . . . ?
C105 C110 C111 C113 89.3(9) . . . . ?
C109 C110 C111 C133 139.4(9) . . . . ?
C105 C110 C111 C133 -40.4(11) . . . . ?
C117 C112 C113 C114 2.1(11) . . . . ?
C117 C112 C113 C111 -178.3(7) . . . . ?
C110 C111 C113 C114 90.9(9) . . . . ?
C133 C111 C113 C114 -139.0(8) . . . . ?
C110 C111 C113 C112 -88.6(9) . . . . ?
C133 C111 C113 C112 41.5(11) . . . . ?
C112 C113 C114 C115 0.2(11) . . . . ?
C111 C113 C114 C115 -179.3(8) . . . . ?
C112 C113 C114 O28 178.3(6) . . . . ?
C111 C113 C114 O28 -1.2(11) . . . . ?
O28 C114 C115 C116 179.6(7) . . . . ?
C113 C114 C115 C116 -2.2(13) . . . . ?
O28 C114 C115 O29 0.8(12) . . . . ?
C113 C114 C115 O29 178.9(7) . . . . ?
C114 C115 C116 O30 -179.4(7) . . . . ?
O29 C115 C116 O30 -0.6(12) . . . . ?
C114 C115 C116 C117 2.0(13) . . . . ?
O29 C115 C116 C117 -179.2(7) . . . . ?
C115 C116 C117 C112 0.2(11) . . . . ?
O30 C116 C117 C112 -178.4(6) . . . . ?
C115 C116 C117 C118 176.4(7) . . . . ?
O30 C116 C117 C118 -2.2(10) . . . . ?
C113 C112 C117 C116 -2.3(10) . . . . ?
C113 C112 C117 C118 -178.5(6) . . . . ?
C116 C117 C118 C120 -93.2(8) . . . . ?
C112 C117 C118 C120 82.7(8) . . . . ?
C116 C117 C118 C139 137.5(7) . . . . ?
C112 C117 C118 C139 -46.6(9) . . . . ?
C124 C119 C120 C121 3.0(11) . . . . ?
C124 C119 C120 C118 178.1(6) . . . . ?
C117 C118 C120 C121 84.3(9) . . . . ?
C139 C118 C120 C121 -146.3(7) . . . . ?
C117 C118 C120 C119 -90.6(8) . . . . ?
C139 C118 C120 C119 38.8(9) . . . . ?
C119 C120 C121 C122 -3.8(12) . . . . ?
C118 C120 C121 C122 -178.9(7) . . . . ?
C119 C120 C121 O31 179.7(7) . . . . ?
C118 C120 C121 O31 4.6(11) . . . . ?
C120 C121 C122 O32 -177.4(8) . . . . ?
O31 C121 C122 O32 -0.8(12) . . . . ?
C120 C121 C122 C123 2.8(13) . . . . ?
O31 C121 C122 C123 179.4(7) . . . . ?
C121 C122 C123 O33 -179.2(8) . . . . ?
O32 C122 C123 O33 1.0(12) . . . . ?
C121 C122 C123 C124 -0.7(13) . . . . ?
O32 C122 C123 C124 179.5(7) . . . . ?
C120 C119 C124 C123 -1.2(11) . . . . ?
C120 C119 C124 C125 179.0(7) . . . . ?
O33 C123 C124 C119 178.4(7) . . . . ?
C122 C123 C124 C119 0.0(11) . . . . ?
O33 C123 C124 C125 -1.8(11) . . . . ?
C122 C123 C124 C125 179.8(7) . . . . ?
C119 C124 C125 C127 92.0(8) . . . . ?
C123 C124 C125 C127 -87.8(9) . . . . ?
C119 C124 C125 C145 -35.6(10) . . . . ?
C123 C124 C125 C145 144.7(7) . . . . ?
C131 C126 C127 C128 1.5(11) . . . . ?
C131 C126 C127 C125 178.1(7) . . . . ?
C124 C125 C127 C128 93.7(8) . . . . ?
C145 C125 C127 C128 -139.6(7) . . . . ?
C124 C125 C127 C126 -82.7(8) . . . . ?
C145 C125 C127 C126 43.9(10) . . . . ?
C126 C127 C128 C129 -1.3(11) . . . . ?
C125 C127 C128 C129 -178.0(7) . . . . ?
C126 C127 C128 O34 -179.4(7) . . . . ?
C125 C127 C128 O34 4.0(11) . . . . ?
C127 C128 C129 O35 179.3(8) . . . . ?
O34 C128 C129 O35 -2.6(12) . . . . ?
C127 C128 C129 C130 2.7(13) . . . . ?
O34 C128 C129 C130 -179.2(7) . . . . ?
O35 C129 C130 O36 -0.1(12) . . . . ?
C128 C129 C130 O36 176.5(7) . . . . ?
O35 C129 C130 C131 179.0(7) . . . . ?
C128 C129 C130 C131 -4.3(13) . . . . ?
C127 C126 C131 C130 -3.0(11) . . . . ?
C127 C126 C131 C132 178.8(7) . . . . ?
C129 C130 C131 C126 4.4(12) . . . . ?
O36 C130 C131 C126 -176.5(7) . . . . ?
C129 C130 C131 C132 -177.4(8) . . . . ?
O36 C130 C131 C132 1.7(12) . . . . ?
C126 C131 C132 C106 85.1(9) . . . . ?
C130 C131 C132 C106 -93.0(9) . . . . ?
C126 C131 C132 C151 -42.9(11) . . . . ?
C130 C131 C132 C151 139.0(8) . . . . ?
C105 C106 C132 C131 -88.0(10) . . . . ?
C107 C106 C132 C131 96.7(10) . . . . ?
C105 C106 C132 C151 39.5(11) . . . . ?
C107 C106 C132 C151 -135.8(9) . . . . ?
C133 C134 C135 C136 -150.4(18) . . . . ?
C117 C118 C139 C140 -65.5(8) . . . . ?
C120 C118 C139 C140 165.4(7) . . . . ?
C118 C139 C140 C141 173.9(7) . . . . ?
C139 C140 C141 C142 -178.3(7) . . . . ?
C140 C141 C142 C143 168.2(9) . . . . ?
C141 C142 C143 C144 -177.2(9) . . . . ?
C127 C125 C145 C146 168.2(7) . . . . ?
C124 C125 C145 C146 -65.6(8) . . . . ?
C125 C145 C146 C147 176.6(7) . . . . ?
C145 C146 C147 C148 179.4(8) . . . . ?
C146 C147 C148 C149 178.4(11) . . . . ?
C147 C148 C149 C150 175.9(12) . . . . ?
C131 C132 C151 C152 -179.3(8) . . . . ?
C106 C132 C151 C152 54.1(11) . . . . ?
C132 C151 C152 C153 58.0(13) . . . . ?
C151 C152 C153 C154 177.9(13) . . . . ?
C152 C153 C154 C155 168.6(18) . . . . ?
C153 C154 C155 C156 50(3) . . . . ?
C9Z C1Z C2Z C3Z -177.8(14) . . . . ?
C6Z C1Z C2Z C3Z -1.0(13) . . . . ?
C9Z C1Z C2Z C16Z -3.0(17) . . . . ?
C6Z C1Z C2Z C16Z 173.8(14) . . . . ?
C1Z C2Z C3Z C4Z -3.4(12) . . . . ?
C16Z C2Z C3Z C4Z -178.1(15) . . . . ?
C1Z C2Z C3Z C17Z -170.9(14) . . . . ?
C16Z C2Z C3Z C17Z 14.4(15) . . . . ?
C2Z C3Z C4Z C5Z 11(3) . . . . ?
C17Z C3Z C4Z C5Z 179.4(19) . . . . ?
C3Z C4Z C5Z C6Z -12(3) . . . . ?
C9Z C1Z C6Z C7Z -4(2) . . . . ?
C2Z C1Z C6Z C7Z 178.8(15) . . . . ?
C9Z C1Z C6Z C5Z 177.0(17) . . . . ?
C2Z C1Z C6Z C5Z 0(2) . . . . ?
C4Z C5Z C6Z C1Z 6(3) . . . . ?
C4Z C5Z C6Z C7Z -173(2) . . . . ?
C1Z C6Z C7Z C8Z 5(4) . . . . ?
C5Z C6Z C7Z C8Z -177(2) . . . . ?
C6Z C7Z C8Z C10Z -3(4) . . . . ?
C2Z C1Z C9Z C10Z 179.3(16) . . . . ?
C6Z C1Z C9Z C10Z 2(3) . . . . ?
C2Z C1Z C9Z C14Z -4(3) . . . . ?
C6Z C1Z C9Z C14Z 179.1(19) . . . . ?
C1Z C9Z C10Z C11Z 169(2) . . . . ?
C14Z C9Z C10Z C11Z -8(4) . . . . ?
C1Z C9Z C10Z C8Z -1(4) . . . . ?
C14Z C9Z C10Z C8Z -177(2) . . . . ?
C7Z C8Z C10Z C11Z -171(2) . . . . ?
C7Z C8Z C10Z C9Z 0(4) . . . . ?
C9Z C10Z C11Z C12Z 6(4) . . . . ?
C8Z C10Z C11Z C12Z 177(2) . . . . ?
C10Z C11Z C12Z C13Z 1(4) . . . . ?
C11Z C12Z C13Z C14Z -5(4) . . . . ?
C1Z C9Z C14Z C15Z 7(3) . . . . ?
C10Z C9Z C14Z C15Z -176.2(19) . . . . ?
C1Z C9Z C14Z C13Z -174.3(18) . . . . ?
C10Z C9Z C14Z C13Z 3(3) . . . . ?
C12Z C13Z C14Z C9Z 3(4) . . . . ?
C12Z C13Z C14Z C15Z -178(2) . . . . ?
C9Z C14Z C15Z C16Z -3(3) . . . . ?
C13Z C14Z C15Z C16Z 178(2) . . . . ?
C14Z C15Z C16Z C2Z -4(3) . . . . ?
C3Z C2Z C16Z C15Z -177.9(14) . . . . ?
C1Z C2Z C16Z C15Z 7(2) . . . . ?
C2Z C3Z C17Z C18Z 53(3) . . . . ?
C4Z C3Z C17Z C18Z -114(3) . . . . ?
C99 C100 C101 C102 -176.6(13) . . . . ?
C103 C102 C101 C100 175.4(14) . . . . ?
C101 C102 C103 C104 -171.7(18) . . . . ?
C135 C134 C133 C111 175.1(15) . . . . ?
C113 C111 C133 C134 172.9(10) . . . . ?
C110 C111 C133 C134 -57.2(13) . . . . ?
C134 C135 C136 C137 159(2) . . . . ?
C135 C136 C137 C138 -147(2) . . . . ?
C2Q C1Q C3Q C7Q -7(8) . . . . ?
C1Q C2Q C3Q C7Q 177(4) . . . . ?
C3Z C17Z C18Z C19Z 79(3) . . . . ?
C1Q C3Q C7Q C5Q 178(5) . . . 2_666 ?
C2Q C3Q C7Q C5Q 174(7) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.146