# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Gary Enright'
_publ_contact_author_email       GARY.ENRIGHT@NRC-CNRC.GC.CA

_publ_section_title              
;
Complex packing motifs templated by a pseudo-spherical
guest: The structure of ?-cyclodextrin / adamantane inclusion compounds
;
loop_
_publ_author_name
'Gary Enright'
'John Ripmeester'
'Konstantin A Udachin'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 750246'
#TrackingRef 'cdad-compound1-3cif-rev1.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C42H70O35), 7(C10H16), 71.2(H2O)'
_chemical_formula_sum            'C318.50 H634.50 O281.20'
_chemical_formula_weight         8963.96

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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   15.4573(8)
_cell_length_b                   20.2952(10)
_cell_length_c                   35.9970(17)
_cell_angle_alpha                101.170(3)
_cell_angle_beta                 102.112(2)
_cell_angle_gamma                98.015(2)
_cell_volume                     10639.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.64

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4795
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            130467
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         26.46
_reflns_number_total             43474
_reflns_number_gt                25582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1204P)²+9.0017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         43474
_refine_ls_number_parameters     6724
_refine_ls_number_restraints     4526
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.001

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
O115 O 0.6593(2) 0.36322(15) 0.45290(9) 0.0222(8) Uani 1 1 d U . .
C111 C 0.5939(3) 0.3172(2) 0.42203(13) 0.0181(11) Uani 1 1 d U . .
H2 H 0.5571 0.3429 0.4068 0.022 Uiso 1 1 calc R . .
C112 C 0.6393(3) 0.2726(2) 0.39542(13) 0.0194(11) Uani 1 1 d U . .
H3 H 0.6783 0.3031 0.3851 0.023 Uiso 1 1 calc R . .
C113 C 0.6982(3) 0.2341(2) 0.41864(13) 0.0204(12) Uani 1 1 d U . .
H4 H 0.6613 0.2030 0.4294 0.024 Uiso 1 1 calc R . .
C114 C 0.7675(3) 0.2856(2) 0.45184(13) 0.0196(11) Uani 1 1 d U . .
H5 H 0.8077 0.3142 0.4411 0.024 Uiso 1 1 calc R . .
C115 C 0.7192(3) 0.3306(2) 0.47697(13) 0.0208(11) Uani 1 1 d U . .
H6 H 0.6846 0.3025 0.4901 0.025 Uiso 1 1 calc R . .
O112 O 0.5741(2) 0.22870(16) 0.36317(9) 0.0205(8) Uani 1 1 d U . .
H7 H 0.5256 0.2220 0.3690 0.031 Uiso 1 1 calc R . .
O113 O 0.7431(2) 0.19630(18) 0.39373(9) 0.0262(9) Uani 1 1 d U . .
H8 H 0.7667 0.1691 0.4047 0.039 Uiso 1 1 calc R . .
O114 O 0.8182(2) 0.24976(15) 0.47603(9) 0.0198(8) Uani 1 1 d U . .
C116 C 0.7842(4) 0.3888(2) 0.50701(14) 0.0283(13) Uani 1 1 d U . .
H10A H 0.7512 0.4138 0.5233 0.034 Uiso 1 1 calc R . .
H10B H 0.8276 0.3703 0.5237 0.034 Uiso 1 1 calc R . .
O116 O 0.8300(3) 0.43377(18) 0.48954(10) 0.0337(10) Uani 1 1 d U . .
H11 H 0.8790 0.4235 0.4884 0.050 Uiso 1 1 calc R . .
O125 O 0.9552(2) 0.29355(15) 0.52241(9) 0.0184(8) Uani 1 1 d U . .
C121 C 0.9134(3) 0.2637(2) 0.48273(13) 0.0182(11) Uani 1 1 d U . .
H13 H 0.9305 0.2950 0.4668 0.022 Uiso 1 1 calc R . .
C122 C 0.9442(3) 0.1964(2) 0.47022(13) 0.0192(11) Uani 1 1 d U . .
H14 H 1.0099 0.2051 0.4746 0.023 Uiso 1 1 calc R . .
C123 C 0.9167(3) 0.1476(2) 0.49476(13) 0.0167(11) Uani 1 1 d U . .
H15 H 0.8511 0.1394 0.4912 0.020 Uiso 1 1 calc R . .
C124 C 0.9628(3) 0.1802(2) 0.53696(13) 0.0156(10) Uani 1 1 d U . .
H16 H 1.0282 0.1844 0.5412 0.019 Uiso 1 1 calc R . .
C125 C 0.9375(3) 0.2512(2) 0.54863(12) 0.0162(11) Uani 1 1 d U . .
H17 H 0.8735 0.2452 0.5485 0.019 Uiso 1 1 calc R . .
O122 O 0.9048(2) 0.16809(17) 0.42988(9) 0.0236(9) Uani 1 1 d U . .
H18 H 0.9383 0.1454 0.4205 0.035 Uiso 1 1 calc R . .
O123 O 0.9459(2) 0.08472(16) 0.48348(9) 0.0226(8) Uani 1 1 d U . .
H19 H 0.9058 0.0583 0.4663 0.034 Uiso 1 1 calc R . .
O124 O 0.9296(2) 0.13870(15) 0.56083(9) 0.0180(8) Uani 1 1 d U . .
C126 C 0.9932(3) 0.2900(2) 0.58893(13) 0.0187(11) Uani 1 1 d U . .
H21A H 0.9819 0.3364 0.5936 0.022 Uiso 1 1 calc R . .
H21B H 0.9735 0.2685 0.6083 0.022 Uiso 1 1 calc R . .
O126 O 1.0867(2) 0.29254(17) 0.59382(10) 0.0245(9) Uani 1 1 d U . .
H22 H 1.1005 0.2963 0.5734 0.037 Uiso 1 1 calc R . .
O135 O 0.9914(2) 0.14385(15) 0.62648(9) 0.0205(8) Uani 1 1 d U . .
C131 C 0.9950(3) 0.1177(2) 0.58763(13) 0.0179(11) Uani 1 1 d U . .
H24 H 1.0550 0.1342 0.5844 0.022 Uiso 1 1 calc R . .
C132 C 0.9767(3) 0.0402(2) 0.57802(13) 0.0208(11) Uani 1 1 d U . .
H25 H 1.0211 0.0255 0.5969 0.025 Uiso 1 1 calc R . .
C133 C 0.8838(3) 0.0137(2) 0.58286(13) 0.0176(11) Uani 1 1 d U . .
H26 H 0.8383 0.0287 0.5646 0.021 Uiso 1 1 calc R . .
C134 C 0.8784(3) 0.0423(2) 0.62415(13) 0.0159(10) Uani 1 1 d U . .
H27 H 0.9168 0.0220 0.6423 0.019 Uiso 1 1 calc R . .
C135 C 0.9071(3) 0.1205(2) 0.63567(13) 0.0190(11) Uani 1 1 d U . .
H28 H 0.8599 0.1409 0.6219 0.023 Uiso 1 1 calc R . .
O132 O 0.9874(2) 0.01364(16) 0.54037(9) 0.0208(8) Uani 1 1 d U . .
H29 H 0.9536 0.0278 0.5242 0.031 Uiso 1 1 calc R . .
O133 O 0.8679(2) -0.05916(15) 0.57433(9) 0.0246(9) Uani 1 1 d U . .
H30 H 0.8293 -0.0731 0.5850 0.037 Uiso 1 1 calc R . .
O134 O 0.7874(2) 0.02574(15) 0.62626(8) 0.0152(7) Uani 1 1 d U . .
C136 C 0.9213(4) 0.1469(2) 0.67888(14) 0.0269(13) Uani 1 1 d U . .
H32A H 0.9429 0.1959 0.6857 0.032 Uiso 1 1 calc R . .
H32B H 0.8645 0.1380 0.6861 0.032 Uiso 1 1 calc R . .
O136 O 0.9851(3) 0.11438(19) 0.69976(11) 0.0423(12) Uani 1 1 d U . .
H33 H 1.0161 0.1419 0.7194 0.063 Uiso 1 1 calc R . .
O145 O 0.73547(19) 0.03148(15) 0.68283(8) 0.0139(7) Uani 1 1 d U . .
C141 C 0.7724(3) -0.0087(2) 0.65515(12) 0.0143(10) Uani 1 1 d U . .
H35 H 0.8296 -0.0183 0.6687 0.017 Uiso 1 1 calc R . .
C142 C 0.7062(3) -0.0763(2) 0.63607(12) 0.0128(10) Uani 1 1 d U . .
H36 H 0.6972 -0.1008 0.6563 0.015 Uiso 1 1 calc R . .
C143 C 0.6167(3) -0.0631(2) 0.61572(13) 0.0161(11) Uani 1 1 d U . .
H37 H 0.6250 -0.0395 0.5951 0.019 Uiso 1 1 calc R . .
C144 C 0.5809(3) -0.0181(2) 0.64563(12) 0.0142(10) Uani 1 1 d U . .
H38 H 0.5673 -0.0433 0.6650 0.017 Uiso 1 1 calc R . .
C145 C 0.6495(3) 0.0467(2) 0.66602(12) 0.0143(10) Uani 1 1 d U . .
H39 H 0.6571 0.0742 0.6470 0.017 Uiso 1 1 calc R . .
O142 O 0.7448(2) -0.11651(15) 0.60900(9) 0.0182(8) Uani 1 1 d U . .
H40 H 0.7048 -0.1384 0.5901 0.027 Uiso 1 1 calc R . .
O143 O 0.5542(2) -0.12560(16) 0.59921(9) 0.0223(9) Uani 1 1 d U . .
H41 H 0.5050 -0.1175 0.5895 0.033 Uiso 1 1 calc R . .
O144 O 0.4997(2) -0.00107(15) 0.62519(9) 0.0177(8) Uani 1 1 d U . .
C146 C 0.6202(3) 0.0891(2) 0.69948(13) 0.0188(11) Uani 1 1 d U . .
H43A H 0.6671 0.1288 0.7124 0.023 Uiso 1 1 calc R . .
H43B H 0.5662 0.1053 0.6889 0.023 Uiso 1 1 calc R . .
O146 O 0.6029(2) 0.05192(16) 0.72719(9) 0.0239(9) Uani 1 1 d U . .
H44 H 0.6499 0.0542 0.7434 0.036 Uiso 1 1 calc R . .
O155 O 0.3944(2) 0.05044(16) 0.65176(9) 0.0218(8) Uani 1 1 d U . .
C151 C 0.4227(3) -0.0125(2) 0.63969(13) 0.0194(11) Uani 1 1 d U . .
H46 H 0.4361 -0.0338 0.6619 0.023 Uiso 1 1 calc R . .
C152 C 0.3479(3) -0.0609(2) 0.60674(14) 0.0214(12) Uani 1 1 d U . .
H47 H 0.2941 -0.0692 0.6167 0.026 Uiso 1 1 calc R . .
C153 C 0.3254(3) -0.0277(2) 0.57347(13) 0.0168(11) Uani 1 1 d U . .
H48 H 0.3787 -0.0192 0.5632 0.020 Uiso 1 1 calc R . .
C154 C 0.2977(3) 0.0396(2) 0.58730(12) 0.0158(10) Uani 1 1 d U . .
H49 H 0.2423 0.0314 0.5962 0.019 Uiso 1 1 calc R . .
C155 C 0.3721(3) 0.0854(2) 0.62047(13) 0.0204(11) Uani 1 1 d U . .
H50 H 0.4258 0.0952 0.6106 0.025 Uiso 1 1 calc R . .
O152 O 0.3753(2) -0.12459(16) 0.59611(10) 0.0256(9) Uani 1 1 d U . .
H51 H 0.4305 -0.1186 0.6010 0.038 Uiso 1 1 calc R . .
O153 O 0.2541(2) -0.07315(17) 0.54324(10) 0.0263(9) Uani 1 1 d U . .
H52 H 0.2070 -0.0754 0.5504 0.039 Uiso 1 1 calc R . .
O154 O 0.2828(2) 0.07271(15) 0.55590(8) 0.0167(8) Uani 1 1 d U . .
C156 C 0.3485(3) 0.1527(2) 0.63805(14) 0.0258(13) Uani 1 1 d U . .
H54A H 0.3954 0.1758 0.6612 0.031 Uiso 1 1 calc R . .
H54B H 0.3467 0.1816 0.6194 0.031 Uiso 1 1 calc R . .
O156 O 0.2655(3) 0.14431(19) 0.64809(11) 0.0423(11) Uani 1 1 d U . .
H55 H 0.2715 0.1662 0.6705 0.063 Uiso 1 1 calc R . .
O165 O 0.2014(2) 0.16102(16) 0.55271(9) 0.0202(8) Uani 1 1 d U . .
C161 C 0.1959(3) 0.0885(2) 0.54431(13) 0.0182(11) Uani 1 1 d U . .
H57 H 0.1558 0.0681 0.5585 0.022 Uiso 1 1 calc R . .
C162 C 0.1602(3) 0.0590(2) 0.50150(13) 0.0196(11) Uani 1 1 d U . .
H58 H 0.1006 0.0703 0.4934 0.024 Uiso 1 1 calc R . .
C163 C 0.2220(3) 0.0898(2) 0.47883(13) 0.0206(12) Uani 1 1 d U . .
H59 H 0.2818 0.0786 0.4867 0.025 Uiso 1 1 calc R . .
C164 C 0.2297(3) 0.1660(2) 0.48907(13) 0.0182(11) Uani 1 1 d U . .
H60 H 0.1717 0.1778 0.4782 0.022 Uiso 1 1 calc R . .
C165 C 0.2582(3) 0.1964(2) 0.53314(13) 0.0192(11) Uani 1 1 d U . .
H61 H 0.3203 0.1910 0.5429 0.023 Uiso 1 1 calc R . .
O162 O 0.1511(2) -0.01352(16) 0.49328(9) 0.0217(8) Uani 1 1 d U . .
H62 H 0.1771 -0.0250 0.5126 0.032 Uiso 1 1 calc R . .
O163 O 0.1860(2) 0.06102(16) 0.43859(9) 0.0236(9) Uani 1 1 d U . .
H63 H 0.2176 0.0785 0.4261 0.035 Uiso 1 1 calc R . .
O164 O 0.2969(2) 0.19532(15) 0.47186(9) 0.0197(8) Uani 1 1 d U . .
C166 C 0.2534(3) 0.2716(2) 0.54427(15) 0.0241(12) Uani 1 1 d U . .
H65A H 0.2733 0.2878 0.5724 0.029 Uiso 1 1 calc R . .
H65B H 0.2937 0.2976 0.5327 0.029 Uiso 1 1 calc R . .
O166 O 0.1642(2) 0.28279(17) 0.53136(10) 0.0290(9) Uani 1 1 d U . .
H66 H 0.1292 0.2574 0.5390 0.044 Uiso 1 1 calc R . .
O175 O 0.3262(2) 0.30609(16) 0.46276(9) 0.0209(8) Uani 1 1 d U . .
C171 C 0.2735(3) 0.2396(2) 0.44727(14) 0.0236(12) Uani 1 1 d U . .
H68 H 0.2095 0.2418 0.4441 0.028 Uiso 1 1 calc R . .
C172 C 0.2909(3) 0.2096(3) 0.40750(14) 0.0247(12) Uani 1 1 d U . .
H69 H 0.2756 0.2396 0.3898 0.030 Uiso 1 1 calc R . .
C173 C 0.3886(3) 0.2055(2) 0.41263(13) 0.0199(11) Uani 1 1 d U . .
H70 H 0.4050 0.1757 0.4303 0.024 Uiso 1 1 calc R . .
C174 C 0.4429(3) 0.2768(2) 0.42957(13) 0.0184(11) Uani 1 1 d U . .
H71 H 0.4291 0.3056 0.4110 0.022 Uiso 1 1 calc R . .
C175 C 0.4226(3) 0.3076(2) 0.46787(13) 0.0197(11) Uani 1 1 d U . .
H72 H 0.4427 0.2814 0.4871 0.024 Uiso 1 1 calc R . .
O172 O 0.2335(2) 0.14388(17) 0.39192(10) 0.0290(10) Uani 1 1 d U . .
H73 H 0.1925 0.1463 0.3739 0.044 Uiso 1 1 calc R . .
O173 O 0.4084(2) 0.18039(17) 0.37568(9) 0.0264(9) Uani 1 1 d U . .
H74 H 0.3729 0.1449 0.3641 0.040 Uiso 1 1 calc R . .
O174 O 0.5378(2) 0.27296(15) 0.43691(9) 0.0185(8) Uani 1 1 d U . .
C176 C 0.4660(3) 0.3818(2) 0.48397(13) 0.0211(12) Uani 1 1 d U . .
H76A H 0.4491 0.3990 0.5080 0.025 Uiso 1 1 calc R . .
H76B H 0.5311 0.3863 0.4899 0.025 Uiso 1 1 calc R . .
O176 O 0.4379(3) 0.42091(17) 0.45612(10) 0.0328(10) Uani 1 1 d U . .
H77 H 0.4823 0.4429 0.4521 0.049 Uiso 1 1 calc R . .
C831 C 0.6737(4) 0.3467(4) 0.5827(2) 0.108(4) Uani 0.58 1 d PDU A 6
H83C H 0.6998 0.3950 0.5914 0.130 Uiso 0.58 1 calc PR A 6
H83D H 0.6462 0.3369 0.5549 0.130 Uiso 0.58 1 calc PR A 6
C832 C 0.6026(5) 0.3287(3) 0.60471(19) 0.089(3) Uani 0.58 1 d PDU A 6
H832 H 0.5574 0.3577 0.6009 0.107 Uiso 0.58 1 calc PR A 6
C833 C 0.5560(5) 0.2526(3) 0.5878(4) 0.143(5) Uani 0.58 1 d PDU A 6
H83E H 0.5090 0.2409 0.6008 0.172 Uiso 0.58 1 calc PR A 6
H83F H 0.5289 0.2451 0.5601 0.172 Uiso 0.58 1 calc PR A 6
C834 C 0.6277(5) 0.2084(4) 0.5946(2) 0.140(5) Uani 0.58 1 d PDU A 6
H834 H 0.6004 0.1601 0.5838 0.168 Uiso 0.58 1 calc PR A 6
C835 C 0.7023(5) 0.2288(4) 0.5747(3) 0.105(4) Uani 0.58 1 d PDU A 6
H83G H 0.7472 0.2003 0.5787 0.126 Uiso 0.58 1 calc PR A 6
H83H H 0.6768 0.2209 0.5468 0.126 Uiso 0.58 1 calc PR A 6
C836 C 0.7475(5) 0.3038(4) 0.5906(2) 0.102(4) Uani 0.58 1 d PDU A 6
H836 H 0.7946 0.3154 0.5773 0.122 Uiso 0.58 1 calc PR A 6
C837 C 0.7886(5) 0.3160(6) 0.6347(2) 0.117(5) Uani 0.58 1 d PDU A 6
H83I H 0.8358 0.2896 0.6391 0.141 Uiso 0.58 1 calc PR A 6
H83J H 0.8150 0.3640 0.6453 0.141 Uiso 0.58 1 calc PR A 6
C838 C 0.7156(5) 0.2949(3) 0.6553(2) 0.119(4) Uani 0.58 1 d PDU A 6
H838 H 0.7421 0.3022 0.6833 0.143 Uiso 0.58 1 calc PR A 6
C839 C 0.6441(6) 0.3398(5) 0.6483(2) 0.114(5) Uani 0.58 1 d PDU A 6
H83K H 0.5973 0.3284 0.6615 0.137 Uiso 0.58 1 calc PR A 6
H83L H 0.6716 0.3876 0.6591 0.137 Uiso 0.58 1 calc PR A 6
C840 C 0.6690(8) 0.2204(4) 0.6386(2) 0.139(5) Uani 0.58 1 d PDU A 6
H84A H 0.6221 0.2092 0.6517 0.166 Uiso 0.58 1 calc PR A 6
H84B H 0.7123 0.1907 0.6431 0.166 Uiso 0.58 1 calc PR A 6
C841 C 0.6425(5) 0.3097(6) 0.6525(2) 0.149(9) Uiso 0.32 1 d PDU B 7
H84C H 0.6559 0.2894 0.6748 0.179 Uiso 0.32 1 calc PR B 7
H84D H 0.6255 0.3533 0.6612 0.179 Uiso 0.32 1 calc PR B 7
C842 C 0.7268(5) 0.3212(4) 0.6364(2) 0.151(8) Uiso 0.32 1 d PDU B 7
H842 H 0.7762 0.3517 0.6567 0.182 Uiso 0.32 1 calc PR B 7
C843 C 0.7040(7) 0.3538(4) 0.6013(2) 0.160(10) Uiso 0.32 1 d PDU B 7
H84E H 0.7567 0.3625 0.5911 0.192 Uiso 0.32 1 calc PR B 7
H84F H 0.6858 0.3971 0.6095 0.192 Uiso 0.32 1 calc PR B 7
C844 C 0.6270(5) 0.3051(4) 0.5694(2) 0.124(8) Uiso 0.32 1 d PDU B 7
H844 H 0.6136 0.3254 0.5468 0.149 Uiso 0.32 1 calc PR B 7
C845 C 0.5428(5) 0.2944(5) 0.5854(2) 0.185(10) Uiso 0.32 1 d PDU B 7
H84G H 0.4937 0.2643 0.5653 0.221 Uiso 0.32 1 calc PR B 7
H84H H 0.5245 0.3379 0.5929 0.221 Uiso 0.32 1 calc PR B 7
C846 C 0.5639(6) 0.2626(4) 0.6211(2) 0.156(8) Uiso 0.32 1 d PDU B 7
H846 H 0.5106 0.2561 0.6316 0.187 Uiso 0.32 1 calc PR B 7
C847 C 0.5914(5) 0.1937(4) 0.6087(3) 0.155(9) Uiso 0.32 1 d PDU B 7
H84I H 0.5423 0.1631 0.5889 0.186 Uiso 0.32 1 calc PR B 7
H84J H 0.6041 0.1731 0.6310 0.186 Uiso 0.32 1 calc PR B 7
C848 C 0.6757(5) 0.2038(4) 0.5924(2) 0.147(8) Uiso 0.32 1 d PDU B 7
H848 H 0.6928 0.1595 0.5844 0.176 Uiso 0.32 1 calc PR B 7
C849 C 0.7544(6) 0.2522(4) 0.6232(3) 0.128(9) Uiso 0.32 1 d PDU B 7
H84K H 0.8063 0.2591 0.6123 0.153 Uiso 0.32 1 calc PR B 7
H84L H 0.7708 0.2322 0.6455 0.153 Uiso 0.32 1 calc PR B 7
C850 C 0.6550(8) 0.2364(4) 0.5571(2) 0.152(9) Uiso 0.32 1 d PDU B 7
H85A H 0.7080 0.2431 0.5468 0.182 Uiso 0.32 1 calc PR B 7
H85B H 0.6068 0.2061 0.5366 0.182 Uiso 0.32 1 calc PR B 7
O215 O 0.4633(2) 0.33317(15) 0.73519(9) 0.0195(8) Uani 1 1 d U . .
C211 C 0.4448(3) 0.3998(2) 0.74297(13) 0.0167(10) Uani 1 1 d U D .
H102 H 0.3807 0.3986 0.7321 0.020 Uiso 1 1 calc R . .
C212 C 0.4687(3) 0.4294(2) 0.78709(13) 0.0170(11) Uani 1 1 d U . .
H103 H 0.4331 0.3993 0.7988 0.020 Uiso 1 1 calc R . .
C213 C 0.5686(3) 0.4306(2) 0.80413(13) 0.0180(11) Uani 1 1 d U . .
H104 H 0.6056 0.4612 0.7931 0.022 Uiso 1 1 calc R . .
C214 C 0.5868(3) 0.3588(2) 0.79335(13) 0.0144(10) Uani 1 1 d U . .
H105 H 0.5572 0.3293 0.8074 0.017 Uiso 1 1 calc R . .
C215 C 0.5548(3) 0.3284(2) 0.74928(13) 0.0185(11) Uani 1 1 d U . .
H106 H 0.5920 0.3542 0.7360 0.022 Uiso 1 1 calc R . .
O212 O 0.4476(2) 0.49536(16) 0.79615(9) 0.0225(8) Uani 1 1 d U . .
H107 H 0.4635 0.5178 0.7813 0.034 Uiso 1 1 calc R . .
O213 O 0.5918(2) 0.45279(17) 0.84531(9) 0.0254(9) Uani 1 1 d U . .
H108 H 0.5903 0.4936 0.8515 0.038 Uiso 1 1 calc R . .
O214 O 0.6826(2) 0.36270(15) 0.80425(9) 0.0175(8) Uani 1 1 d U . .
C216 C 0.5619(4) 0.2537(2) 0.73849(15) 0.0278(13) Uani 1 1 d U . .
H11A H 0.5330 0.2352 0.7110 0.033 Uiso 1 1 calc R . .
H11B H 0.6250 0.2501 0.7424 0.033 Uiso 1 1 calc R . .
O216 O 0.5213(3) 0.21388(18) 0.76098(12) 0.0418(11) Uani 1 1 d U . .
H111 H 0.4670 0.2135 0.7561 0.063 Uiso 1 1 calc R . .
O225 O 0.7554(2) 0.26890(15) 0.80522(9) 0.0163(7) Uani 1 1 d U . .
C221 C 0.7156(3) 0.3173(2) 0.82695(13) 0.0160(10) Uani 1 1 d U . .
H113 H 0.6658 0.2930 0.8350 0.019 Uiso 1 1 calc R . .
C222 C 0.7840(3) 0.3614(2) 0.86289(13) 0.0189(11) Uani 1 1 d U . .
H114 H 0.8079 0.3311 0.8790 0.023 Uiso 1 1 calc R . .
C223 C 0.8612(3) 0.3975(2) 0.85008(12) 0.0152(10) Uani 1 1 d U . .
H115 H 0.8390 0.4279 0.8337 0.018 Uiso 1 1 calc R . .
C224 C 0.9024(3) 0.3449(2) 0.82709(12) 0.0127(10) Uani 1 1 d U . .
H116 H 0.9296 0.3171 0.8440 0.015 Uiso 1 1 calc R . .
C225 C 0.8319(3) 0.2994(2) 0.79259(12) 0.0155(10) Uani 1 1 d U . .
H117 H 0.8106 0.3274 0.7745 0.019 Uiso 1 1 calc R . .
O222 O 0.7450(2) 0.40762(17) 0.88557(9) 0.0252(9) Uani 1 1 d U . .
H118 H 0.7164 0.4286 0.8716 0.038 Uiso 1 1 calc R . .
O223 O 0.9314(2) 0.43617(16) 0.88290(9) 0.0212(8) Uani 1 1 d U . .
H119 H 0.9094 0.4595 0.8984 0.032 Uiso 1 1 calc R . .
O224 O 0.9706(2) 0.38070(14) 0.81227(8) 0.0150(7) Uani 1 1 d U . .
C226 C 0.8648(3) 0.2409(2) 0.77055(12) 0.0168(11) Uani 1 1 d U . .
H12A H 0.8163 0.2145 0.7488 0.020 Uiso 1 1 calc R . .
H12B H 0.9137 0.2588 0.7601 0.020 Uiso 1 1 calc R . .
O226 O 0.8954(2) 0.19746(15) 0.79548(9) 0.0179(8) Uani 1 1 d U . .
H122 H 0.9482 0.1954 0.7958 0.027 Uiso 1 1 calc R . .
O235 O 1.0740(2) 0.33282(14) 0.78263(8) 0.0164(7) Uani 1 1 d U . .
C231 C 1.0562(3) 0.3611(2) 0.81875(13) 0.0177(11) Uani 1 1 d U . .
H124 H 1.0560 0.3267 0.8344 0.021 Uiso 1 1 calc R . .
C232 C 1.1274(3) 0.4238(2) 0.84120(12) 0.0163(11) Uani 1 1 d U . .
H125 H 1.1857 0.4093 0.8467 0.020 Uiso 1 1 calc R . .
C233 C 1.1334(3) 0.4758(2) 0.81641(12) 0.0139(9) Uani 1 1 d U . .
H126 H 1.0756 0.4909 0.8105 0.017 Uiso 1 1 calc R . .
C234 C 1.1540(3) 0.4422(2) 0.77865(12) 0.0128(9) Uani 1 1 d U . .
H127 H 1.2125 0.4280 0.7843 0.015 Uiso 1 1 calc R . .
C235 C 1.0807(3) 0.3802(2) 0.75726(12) 0.0169(11) Uani 1 1 d U . .
H128 H 1.0230 0.3951 0.7505 0.020 Uiso 1 1 calc R . .
O232 O 1.1098(2) 0.45249(16) 0.87736(8) 0.0211(8) Uani 1 1 d U . .
H129 H 1.0558 0.4528 0.8743 0.032 Uiso 1 1 calc R . .
O233 O 1.2029(2) 0.53361(16) 0.83596(9) 0.0222(9) Uani 1 1 d U . .
H130 H 1.2050 0.5609 0.8220 0.033 Uiso 1 1 calc R . .
O234 O 1.1563(2) 0.49044(14) 0.75455(8) 0.0153(7) Uani 1 1 d U . .
C236 C 1.0994(3) 0.3408(2) 0.72092(14) 0.0229(12) Uani 1 1 d U . .
H13A H 1.0549 0.2989 0.7108 0.027 Uiso 1 1 calc R . .
H13B H 1.0935 0.3676 0.7013 0.027 Uiso 1 1 calc R . .
O236 O 1.1872(2) 0.32414(16) 0.72764(9) 0.0251(9) Uani 1 1 d U . .
H133 H 1.1915 0.2995 0.7433 0.038 Uiso 1 1 calc R . .
O245 O 1.2188(2) 0.47684(15) 0.70045(8) 0.0154(7) Uani 1 1 d U . .
C241 C 1.2356(3) 0.5047(2) 0.74130(12) 0.0140(10) Uani 1 1 d U . .
H135 H 1.2830 0.4848 0.7552 0.017 Uiso 1 1 calc R . .
C242 C 1.2649(3) 0.5825(2) 0.75082(13) 0.0155(10) Uani 1 1 d U . .
H136 H 1.3181 0.5928 0.7407 0.019 Uiso 1 1 calc R . .
C243 C 1.1920(3) 0.6132(2) 0.73006(12) 0.0145(10) Uani 1 1 d U . .
H137 H 1.1378 0.6040 0.7397 0.017 Uiso 1 1 calc R . .
C244 C 1.1709(3) 0.5807(2) 0.68598(12) 0.0144(10) Uani 1 1 d U . .
H138 H 1.2215 0.5962 0.6754 0.017 Uiso 1 1 calc R . .
C245 C 1.1501(3) 0.5035(2) 0.67699(13) 0.0169(11) Uani 1 1 d U . .
H139 H 1.0923 0.4888 0.6828 0.020 Uiso 1 1 calc R . .
O242 O 1.2901(2) 0.60906(15) 0.79180(9) 0.0194(8) Uani 1 1 d U . .
H140 H 1.2706 0.5804 0.8027 0.029 Uiso 1 1 calc R . .
O243 O 1.2222(2) 0.68518(15) 0.73720(9) 0.0196(8) Uani 1 1 d U . .
H141 H 1.1916 0.7003 0.7205 0.029 Uiso 1 1 calc R . .
O244 O 1.0924(2) 0.60408(15) 0.66838(9) 0.0186(8) Uani 1 1 d U . .
C246 C 1.1455(3) 0.4696(2) 0.63518(13) 0.0209(12) Uani 1 1 d U . .
H14A H 1.1298 0.4204 0.6314 0.025 Uiso 1 1 calc R . .
H14B H 1.0987 0.4841 0.6178 0.025 Uiso 1 1 calc R . .
O246 O 1.2301(2) 0.48684(17) 0.62549(9) 0.0254(9) Uani 1 1 d U . .
H144 H 1.2635 0.4610 0.6323 0.038 Uiso 1 1 calc R . .
O255 O 1.0315(2) 0.59502(17) 0.60259(9) 0.0238(9) Uani 1 1 d U D .
C251 C 1.0942(3) 0.6354(2) 0.63739(12) 0.0177(11) Uani 1 1 d U . .
H146 H 1.1549 0.6403 0.6330 0.021 Uiso 1 1 calc R . .
C252 C 1.0709(3) 0.7061(2) 0.64789(13) 0.0169(11) Uani 1 1 d U . .
H147 H 1.0750 0.7295 0.6267 0.020 Uiso 1 1 calc R . .
C253 C 0.9760(3) 0.6992(2) 0.65354(13) 0.0138(10) Uani 1 1 d U . .
H148 H 0.9727 0.6778 0.6755 0.017 Uiso 1 1 calc R . .
C254 C 0.9116(3) 0.6546(2) 0.61670(13) 0.0168(11) Uani 1 1 d U D .
H149 H 0.9123 0.6770 0.5949 0.020 Uiso 1 1 calc R . .
C255 C 0.9409(3) 0.5850(2) 0.60736(12) 0.0254(13) Uani 1 1 d DU . .
H150 H 0.9392 0.5630 0.6292 0.031 Uiso 1 1 calc R C 1
O252 O 1.1328(2) 0.74416(16) 0.68263(9) 0.0205(8) Uani 1 1 d U . .
H151 H 1.1659 0.7748 0.6777 0.031 Uiso 1 1 calc R . .
O253 O 0.9497(2) 0.76446(16) 0.66104(9) 0.0214(8) Uani 1 1 d U . .
H152 H 0.9894 0.7915 0.6781 0.032 Uiso 1 1 calc R . .
O254 O 0.8235(2) 0.64415(15) 0.62263(8) 0.0172(8) Uani 1 1 d U . .
C256 C 0.8796(5) 0.5389(3) 0.57103(15) 0.054(2) Uani 0.842(6) 1 d PDU D 1
H15A H 0.9035 0.4976 0.5645 0.065 Uiso 0.842(6) 1 calc PR D 1
H15B H 0.8208 0.5259 0.5758 0.065 Uiso 0.842(6) 1 calc PR D 1
O256 O 0.8703(3) 0.5702(3) 0.53951(12) 0.0532(17) Uani 0.842(6) 1 d PDU D 1
H155 H 0.8711 0.5426 0.5197 0.080 Uiso 0.842(6) 1 calc PR D 1
C280 C 0.8879(7) 0.5292(6) 0.5728(4) 0.030 Uiso 0.158(6) 1 d PDU D 2
H18A H 0.8448 0.4997 0.5812 0.036 Uiso 0.158(6) 1 calc PR D 2
H18B H 0.8543 0.5498 0.5536 0.036 Uiso 0.158(6) 1 calc PR D 2
O281 O 0.9422(10) 0.4888(9) 0.5546(6) 0.060 Uiso 0.158(6) 1 d PDU D 2
H181 H 0.9221 0.4482 0.5522 0.090 Uiso 0.158(6) 1 calc PR D 2
O265 O 0.6915(2) 0.60205(15) 0.57329(8) 0.0180(8) Uani 1 1 d U . .
C261 C 0.7542(3) 0.6606(2) 0.59529(13) 0.0167(11) Uani 1 1 d U D .
H157 H 0.7808 0.6839 0.5777 0.020 Uiso 1 1 calc R . .
C262 C 0.7072(3) 0.7091(2) 0.61873(12) 0.0172(11) Uani 1 1 d U . .
H158 H 0.6587 0.7207 0.6003 0.021 Uiso 1 1 calc R D .
C263 C 0.6648(3) 0.6732(2) 0.64607(13) 0.0159(10) Uani 1 1 d U D .
H159 H 0.7118 0.6596 0.6643 0.019 Uiso 1 1 calc R . .
C264 C 0.5987(3) 0.6102(2) 0.62076(12) 0.0185(11) Uani 1 1 d U . .
H160 H 0.5485 0.6236 0.6042 0.022 Uiso 1 1 calc R D .
C265 C 0.6452(3) 0.5646(2) 0.59567(12) 0.0148(10) Uani 1 1 d U D .
H161 H 0.6885 0.5455 0.6125 0.018 Uiso 1 1 calc R . .
O262 O 0.7683(2) 0.77096(15) 0.63940(9) 0.0174(8) Uani 1 1 d U D .
H162 H 0.8163 0.7620 0.6499 0.026 Uiso 1 1 calc R . .
O263 O 0.6225(2) 0.71949(16) 0.66706(10) 0.0253(9) Uani 1 1 d U . .
H163 H 0.5830 0.6982 0.6745 0.038 Uiso 1 1 calc R D .
O264 O 0.5658(2) 0.57100(15) 0.64598(8) 0.0152(7) Uani 1 1 d U D .
C266 C 0.5794(3) 0.5070(2) 0.56590(13) 0.0210(12) Uani 1 1 d U . .
H16A H 0.6121 0.4797 0.5507 0.025 Uiso 1 1 calc R D .
H16B H 0.5486 0.4777 0.5793 0.025 Uiso 1 1 calc R . .
O266 O 0.5145(2) 0.53124(16) 0.54040(9) 0.0245(9) Uani 1 1 d U D .
H166 H 0.5355 0.5407 0.5225 0.037 Uiso 1 1 calc R . .
O275 O 0.4355(2) 0.48653(15) 0.63079(8) 0.0176(8) Uani 1 1 d U D .
C271 C 0.4709(3) 0.5580(2) 0.64190(13) 0.0181(11) Uani 1 1 d U . .
H168 H 0.4418 0.5802 0.6221 0.022 Uiso 1 1 calc R D .
C272 C 0.4536(3) 0.5885(2) 0.68110(13) 0.0148(10) Uani 1 1 d U D .
H169 H 0.3883 0.5816 0.6785 0.018 Uiso 1 1 calc R . .
C273 C 0.4947(3) 0.5535(2) 0.71197(12) 0.0153(10) Uani 1 1 d U . .
H170 H 0.5598 0.5589 0.7145 0.018 Uiso 1 1 calc R D .
C274 C 0.4527(3) 0.4792(2) 0.69935(13) 0.0182(11) Uani 1 1 d U D .
H171 H 0.3885 0.4733 0.6991 0.022 Uiso 1 1 calc R . .
C275 C 0.4642(3) 0.4484(2) 0.65833(12) 0.0148(10) Uani 1 1 d U . .
H172 H 0.5279 0.4463 0.6601 0.018 Uiso 1 1 calc R D .
O272 O 0.4882(2) 0.65900(15) 0.69191(9) 0.0200(8) Uani 1 1 d U . .
H173 H 0.4470 0.6800 0.6936 0.030 Uiso 1 1 calc R D .
O273 O 0.4779(2) 0.58168(16) 0.74849(8) 0.0183(8) Uani 1 1 d U D .
H174 H 0.4893 0.6235 0.7528 0.027 Uiso 1 1 calc R . .
O274 O 0.4979(2) 0.44338(15) 0.72617(8) 0.0169(8) Uani 1 1 d U . .
C276 C 0.4082(3) 0.3764(2) 0.64231(14) 0.0193(11) Uani 1 1 d U D .
H17A H 0.4170 0.3574 0.6168 0.023 Uiso 1 1 calc R . .
H17B H 0.4273 0.3471 0.6596 0.023 Uiso 1 1 calc R . .
O276 O 0.3165(2) 0.37903(16) 0.63939(9) 0.0224(8) Uani 1 1 d U . .
H177 H 0.2919 0.3454 0.6453 0.034 Uiso 1 1 calc R D .
C801 C 0.8216(6) 0.4865(3) 0.76079(17) 0.106(4) Uani 0.90 1 d PDU E 3
H80A H 0.8676 0.4619 0.7707 0.127 Uiso 0.90 1 calc PR E 3
H80B H 0.7634 0.4565 0.7547 0.127 Uiso 0.90 1 calc PR E 3
C802 C 0.8383(4) 0.5073(3) 0.72419(18) 0.079(3) Uani 0.90 1 d PDU E 3
H802 H 0.8350 0.4660 0.7042 0.094 Uiso 0.90 1 calc PR E 3
C803 C 0.7680(5) 0.5469(3) 0.7084(2) 0.106(4) Uani 0.90 1 d PDU E 3
H80C H 0.7088 0.5179 0.7008 0.127 Uiso 0.90 1 calc PR E 3
H80D H 0.7807 0.5607 0.6855 0.127 Uiso 0.90 1 calc PR E 3
C804 C 0.7689(4) 0.6108(3) 0.73989(17) 0.092(3) Uani 0.90 1 d PDU E 3
H804 H 0.7219 0.6350 0.7298 0.110 Uiso 0.90 1 calc PR E 3
C805 C 0.7513(4) 0.5893(4) 0.77632(18) 0.090(3) Uani 0.90 1 d PDU E 3
H80E H 0.6926 0.5600 0.7700 0.108 Uiso 0.90 1 calc PR E 3
H80F H 0.7516 0.6295 0.7961 0.108 Uiso 0.90 1 calc PR E 3
C806 C 0.8240(4) 0.5512(3) 0.7921(2) 0.113(3) Uani 0.90 1 d PDU E 3
H806 H 0.8143 0.5386 0.8160 0.135 Uiso 0.90 1 calc PR E 3
C807 C 0.9172(5) 0.5959(4) 0.80009(19) 0.128(4) Uani 0.90 1 d PDU E 3
H80G H 0.9629 0.5706 0.8094 0.153 Uiso 0.90 1 calc PR E 3
H80H H 0.9222 0.6362 0.8205 0.153 Uiso 0.90 1 calc PR E 3
C808 C 0.9343(4) 0.6178(3) 0.76348(19) 0.123(4) Uani 0.90 1 d PDU E 3
H808 H 0.9937 0.6473 0.7698 0.148 Uiso 0.90 1 calc PR E 3
C809 C 0.9319(4) 0.5520(4) 0.7329(3) 0.123(4) Uani 0.90 1 d PDU E 3
H80I H 0.9433 0.5635 0.7093 0.147 Uiso 0.90 1 calc PR E 3
H80J H 0.9778 0.5276 0.7431 0.147 Uiso 0.90 1 calc PR E 3
C810 C 0.8611(4) 0.6568(3) 0.7483(3) 0.116(4) Uani 0.90 1 d PDU E 3
H81A H 0.8643 0.6981 0.7676 0.139 Uiso 0.90 1 calc PR E 3
H81B H 0.8703 0.6696 0.7246 0.139 Uiso 0.90 1 calc PR E 3
O315 O 0.6431(2) 0.97205(15) 0.79823(9) 0.0176(8) Uani 1 1 d U . .
C311 C 0.5888(3) 0.9056(2) 0.78310(13) 0.0168(11) Uani 1 1 d U . .
H202 H 0.5253 0.9084 0.7810 0.020 Uiso 1 1 calc R . .
C312 C 0.6027(3) 0.8767(2) 0.74268(13) 0.0193(11) Uani 1 1 d U . .
H203 H 0.5864 0.9077 0.7258 0.023 Uiso 1 1 calc R . .
C313 C 0.7007(3) 0.8717(2) 0.74582(13) 0.0186(11) Uani 1 1 d U . .
H204 H 0.7186 0.8416 0.7631 0.022 Uiso 1 1 calc R . .
C314 C 0.7567(3) 0.9432(2) 0.76255(12) 0.0141(10) Uani 1 1 d U . .
H205 H 0.7422 0.9725 0.7443 0.017 Uiso 1 1 calc R . .
C315 C 0.7387(3) 0.9739(2) 0.80201(13) 0.0146(10) Uani 1 1 d U . .
H206 H 0.7602 0.9472 0.8208 0.018 Uiso 1 1 calc R . .
O312 O 0.5457(2) 0.81198(16) 0.72645(9) 0.0228(9) Uani 1 1 d U . .
H207 H 0.5172 0.8021 0.7421 0.034 Uiso 1 1 calc R . .
O313 O 0.7179(2) 0.84783(16) 0.70869(8) 0.0191(8) Uani 1 1 d U . .
H208 H 0.7007 0.8063 0.7016 0.029 Uiso 1 1 calc R . .
O314 O 0.8503(2) 0.93772(15) 0.76846(8) 0.0160(7) Uani 1 1 d U . .
C316 C 0.7843(3) 1.0482(2) 0.81805(12) 0.0165(11) Uani 1 1 d U . .
H21C H 0.7693 1.0656 0.8425 0.020 Uiso 1 1 calc R . .
H21D H 0.8491 1.0517 0.8232 0.020 Uiso 1 1 calc R . .
O316 O 0.7557(2) 1.08862(15) 0.79070(9) 0.0236(9) Uani 1 1 d U . .
H211 H 0.7975 1.1194 0.7921 0.035 Uiso 1 1 calc R . .
O325 O 0.9718(2) 1.02815(15) 0.78448(9) 0.0157(8) Uani 1 1 d U . .
C321 C 0.9062(3) 0.9822(2) 0.75336(13) 0.0184(11) Uani 1 1 d U . .
H213 H 0.8690 1.0082 0.7384 0.022 Uiso 1 1 calc R . .
C322 C 0.9499(3) 0.9380(2) 0.72630(12) 0.0139(10) Uani 1 1 d U . .
H214 H 0.9862 0.9686 0.7150 0.017 Uiso 1 1 calc R . .
C323 C 1.0134(3) 0.9015(2) 0.74915(13) 0.0167(11) Uani 1 1 d U . .
H215 H 0.9787 0.8693 0.7601 0.020 Uiso 1 1 calc R . .
C324 C 1.0806(3) 0.9545(2) 0.78247(13) 0.0164(11) Uani 1 1 d U . .
H216 H 1.1183 0.9851 0.7718 0.020 Uiso 1 1 calc R . .
C325 C 1.0316(3) 0.9949(2) 0.80709(12) 0.0136(10) Uani 1 1 d U . .
H217 H 0.9964 0.9640 0.8186 0.016 Uiso 1 1 calc R . .
O322 O 0.8862(2) 0.89189(16) 0.69515(9) 0.0198(8) Uani 1 1 d U . .
H218 H 0.8446 0.8749 0.7033 0.030 Uiso 1 1 calc R . .
O323 O 1.0592(2) 0.86472(16) 0.72392(9) 0.0201(8) Uani 1 1 d U . .
H219 H 1.1045 0.8560 0.7370 0.030 Uiso 1 1 calc R . .
O324 O 1.13594(19) 0.91862(15) 0.80558(9) 0.0149(7) Uani 1 1 d U . .
C326 C 1.0931(3) 1.0510(2) 0.83942(14) 0.0232(12) Uani 1 1 d U . .
H22A H 1.0578 1.0753 0.8547 0.028 Uiso 1 1 calc R . .
H22B H 1.1340 1.0314 0.8566 0.028 Uiso 1 1 calc R . .
O326 O 1.1431(2) 1.09710(17) 0.82309(10) 0.0289(10) Uani 1 1 d U . .
H222 H 1.1963 1.1053 0.8350 0.043 Uiso 1 1 calc R . .
O335 O 1.2718(2) 0.96446(15) 0.85213(9) 0.0174(8) Uani 1 1 d U . .
C331 C 1.2305(3) 0.9352(2) 0.81202(13) 0.0149(10) Uani 1 1 d U . .
H224 H 1.2459 0.9676 0.7964 0.018 Uiso 1 1 calc R . .
C332 C 1.2643(3) 0.8691(2) 0.79916(13) 0.0168(11) Uani 1 1 d U . .
H225 H 1.3301 0.8792 0.8043 0.020 Uiso 1 1 calc R . .
C333 C 1.2367(3) 0.8189(2) 0.82325(13) 0.0170(11) Uani 1 1 d U . .
H226 H 1.1709 0.8076 0.8181 0.020 Uiso 1 1 calc R . .
C334 C 1.2771(3) 0.8509(2) 0.86613(13) 0.0179(11) Uani 1 1 d U . .
H227 H 1.3427 0.8554 0.8714 0.021 Uiso 1 1 calc R . .
C335 C 1.2536(3) 0.9222(2) 0.87809(13) 0.0188(11) Uani 1 1 d U . .
H228 H 1.1891 0.9163 0.8772 0.023 Uiso 1 1 calc R . .
O332 O 1.2278(2) 0.83984(16) 0.75880(9) 0.0206(8) Uani 1 1 d U . .
H229 H 1.1747 0.8225 0.7551 0.031 Uiso 1 1 calc R . .
O333 O 1.2727(2) 0.75805(16) 0.81457(9) 0.0205(8) Uani 1 1 d U . .
H230 H 1.2380 0.7253 0.8167 0.031 Uiso 1 1 calc R . .
O334 O 1.2436(2) 0.80731(15) 0.88847(9) 0.0195(8) Uani 1 1 d U . .
C336 C 1.3050(3) 0.9607(2) 0.91849(14) 0.0220(12) Uani 1 1 d U . .
H23A H 1.2909 1.0062 0.9235 0.026 Uiso 1 1 calc R . .
H23B H 1.2863 0.9375 0.9374 0.026 Uiso 1 1 calc R . .
O336 O 1.4001(2) 0.96606(18) 0.92324(10) 0.0293(10) Uani 1 1 d U . .
H233 H 1.4101 0.9440 0.9035 0.044 Uiso 1 1 calc R . .
O345 O 1.3013(2) 0.81180(17) 0.95441(9) 0.0282(9) Uani 1 1 d U . .
C341 C 1.3084(3) 0.7865(2) 0.91626(14) 0.0223(12) Uani 1 1 d U . .
H235 H 1.3691 0.8036 0.9140 0.027 Uiso 1 1 calc R . .
C342 C 1.2909(3) 0.7087(2) 0.90687(14) 0.0236(12) Uani 1 1 d U . .
H236 H 1.3357 0.6951 0.9261 0.028 Uiso 1 1 calc R . .
C343 C 1.1995(3) 0.6816(2) 0.91202(13) 0.0185(11) Uani 1 1 d U . .
H237 H 1.1532 0.6954 0.8936 0.022 Uiso 1 1 calc R . .
C344 C 1.1940(3) 0.7104(2) 0.95293(13) 0.0196(11) Uani 1 1 d U . .
H238 H 1.2370 0.6938 0.9714 0.024 Uiso 1 1 calc R . .
C345 C 1.2160(4) 0.7896(2) 0.96215(14) 0.0276(13) Uani 1 1 d U . .
H239 H 1.1687 0.8067 0.9461 0.033 Uiso 1 1 calc R . .
O342 O 1.3027(2) 0.68011(16) 0.86920(9) 0.0221(8) Uani 1 1 d U . .
H240 H 1.2848 0.7033 0.8540 0.033 Uiso 1 1 calc R . .
O343 O 1.1840(2) 0.60796(15) 0.90478(10) 0.0239(9) Uani 1 1 d U . .
H241 H 1.1331 0.5937 0.9066 0.036 Uiso 1 1 calc R . .
O344 O 1.1049(2) 0.68919(16) 0.95670(9) 0.0208(8) Uani 1 1 d U . .
C346 C 1.2253(5) 0.8206(3) 1.00560(15) 0.0472(17) Uani 1 1 d U . .
H24A H 1.2472 0.8694 1.0109 0.057 Uiso 1 1 calc R . .
H24B H 1.1661 0.8138 1.0110 0.057 Uiso 1 1 calc R . .
O346 O 1.2826(4) 0.7929(2) 1.03063(12) 0.082(2) Uani 1 1 d U . .
H244 H 1.2995 0.7612 1.0179 0.124 Uiso 1 1 calc R . .
O355 O 1.0602(2) 0.69599(16) 1.01485(9) 0.0220(8) Uani 1 1 d U . .
C351 C 1.0963(3) 0.6558(2) 0.98711(13) 0.0228(12) Uani 1 1 d U . .
H246 H 1.1551 0.6476 0.9998 0.027 Uiso 1 1 calc R . .
C352 C 1.0305(3) 0.5876(2) 0.96887(13) 0.0198(11) Uani 1 1 d U . .
H247 H 1.0224 0.5645 0.9898 0.024 Uiso 1 1 calc R . .
C353 C 0.9399(3) 0.6003(2) 0.94906(13) 0.0211(11) Uani 1 1 d U . .
H248 H 0.9465 0.6237 0.9281 0.025 Uiso 1 1 calc R . .
C354 C 0.9058(3) 0.6449(2) 0.97949(12) 0.0174(11) Uani 1 1 d U . .
H249 H 0.8936 0.6195 0.9989 0.021 Uiso 1 1 calc R . .
C355 C 0.9729(3) 0.7109(2) 0.99978(13) 0.0197(11) Uani 1 1 d U . .
H250 H 0.9781 0.7387 0.9807 0.024 Uiso 1 1 calc R . .
O352 O 1.0673(2) 0.54492(16) 0.94218(9) 0.0238(9) Uani 1 1 d U . .
H251 H 1.1041 0.5687 0.9345 0.036 Uiso 1 1 calc R . .
O353 O 0.8803(2) 0.53589(17) 0.93314(10) 0.0275(9) Uani 1 1 d U . .
H252 H 0.8299 0.5421 0.9236 0.041 Uiso 1 1 calc R . .
O354 O 0.8233(2) 0.66098(16) 0.95951(9) 0.0206(8) Uani 1 1 d U . .
C356 C 0.9483(4) 0.7527(3) 1.03375(14) 0.0279(13) Uani 1 1 d U . .
H25A H 0.9920 0.7950 1.0440 0.034 Uiso 1 1 calc R . .
H25B H 0.8897 0.7641 1.0251 0.034 Uiso 1 1 calc R . .
O356 O 0.9460(3) 0.71659(18) 1.06368(10) 0.0344(10) Uani 1 1 d U . .
H255 H 0.8952 0.6942 1.0600 0.052 Uiso 1 1 calc R . .
O365 O 0.7128(2) 0.70670(18) 0.98609(9) 0.0257(9) Uani 1 1 d U G .
C361 C 0.7442(3) 0.6453(2) 0.97316(14) 0.0232(11) Uani 1 1 d U . .
H257 H 0.7575 0.6223 0.9947 0.028 Uiso 1 1 calc R . .
C362 C 0.6718(3) 0.5991(2) 0.93970(14) 0.0232(12) Uani 1 1 d U . .
H258 H 0.6180 0.5880 0.9493 0.028 Uiso 1 1 calc R . .
C363 C 0.6470(3) 0.6334(2) 0.90693(13) 0.0226(12) Uani 1 1 d U . .
H259 H 0.6993 0.6437 0.8962 0.027 Uiso 1 1 calc R . .
C364 C 0.6159(3) 0.6990(2) 0.92162(12) 0.0177(11) Uani 1 1 d U G .
H260 H 0.5600 0.6886 0.9298 0.021 Uiso 1 1 calc R . .
C365 C 0.6906(3) 0.7440(2) 0.95640(13) 0.0256(13) Uani 1 1 d DU . .
H261 H 0.7442 0.7595 0.9476 0.031 Uiso 1 1 calc R F 1
O362 O 0.7007(2) 0.53682(16) 0.92653(10) 0.0280(9) Uani 1 1 d U . .
H262 H 0.7559 0.5438 0.9310 0.042 Uiso 1 1 calc R . .
O363 O 0.5758(2) 0.58728(17) 0.87755(10) 0.0266(9) Uani 1 1 d U . .
H263 H 0.5494 0.6086 0.8631 0.040 Uiso 1 1 calc R . .
O364 O 0.6024(2) 0.73556(16) 0.89167(9) 0.0187(8) Uani 1 1 d U . .
C366 C 0.6568(4) 0.8047(3) 0.97659(15) 0.0191(16) Uani 0.740(6) 1 d PDU G 1
H26A H 0.6330 0.8297 0.9576 0.023 Uiso 0.740(6) 1 calc PR G 1
H26B H 0.6085 0.7886 0.9879 0.023 Uiso 0.740(6) 1 calc PR G 1
O366 O 0.7284(3) 0.8489(2) 1.00652(11) 0.0194(12) Uani 0.740(6) 1 d PDU G 1
H266 H 0.7322 0.8356 1.0268 0.029 Uiso 0.740(6) 1 calc PR G 1
C380 C 0.6725(6) 0.8157(4) 0.9678(5) 0.050 Uiso 0.260(6) 1 d PDU G 2
H28A H 0.7232 0.8439 0.9878 0.060 Uiso 0.260(6) 1 calc PR G 2
H28B H 0.6647 0.8360 0.9453 0.060 Uiso 0.260(6) 1 calc PR G 2
O381 O 0.5932(7) 0.8131(8) 0.9821(5) 0.070 Uiso 0.260(6) 1 d PDU G 2
H281 H 0.6072 0.8264 1.0059 0.105 Uiso 0.260(6) 1 calc PR G 2
O375 O 0.5202(2) 0.82339(15) 0.88806(9) 0.0179(8) Uani 1 1 d U . .
C371 C 0.5155(3) 0.7523(2) 0.87955(13) 0.0187(11) Uani 1 1 d U G .
H268 H 0.4746 0.7316 0.8933 0.022 Uiso 1 1 calc R . .
C372 C 0.4807(3) 0.7221(2) 0.83615(12) 0.0150(10) Uani 1 1 d U . .
H269 H 0.4209 0.7330 0.8276 0.018 Uiso 1 1 calc R G .
C373 C 0.5427(3) 0.7534(2) 0.81430(12) 0.0170(11) Uani 1 1 d U G .
H270 H 0.6028 0.7427 0.8222 0.020 Uiso 1 1 calc R . .
C374 C 0.5478(3) 0.8301(2) 0.82466(13) 0.0181(11) Uani 1 1 d U . .
H271 H 0.4889 0.8408 0.8142 0.022 Uiso 1 1 calc R G .
C375 C 0.5766(3) 0.8586(2) 0.86882(13) 0.0187(11) Uani 1 1 d U G .
H272 H 0.6387 0.8527 0.8783 0.022 Uiso 1 1 calc R . .
O372 O 0.4724(2) 0.64953(15) 0.82833(9) 0.0194(8) Uani 1 1 d U G .
H273 H 0.4228 0.6315 0.8139 0.029 Uiso 1 1 calc R . .
O373 O 0.5056(2) 0.72519(17) 0.77374(9) 0.0244(9) Uani 1 1 d U . .
H274 H 0.5311 0.7476 0.7611 0.037 Uiso 1 1 calc R G .
O374 O 0.6141(2) 0.86088(15) 0.80695(9) 0.0182(8) Uani 1 1 d U G .
C376 C 0.5727(3) 0.9346(2) 0.88017(14) 0.0228(12) Uani 1 1 d U . .
H27A H 0.5853 0.9491 0.9084 0.027 Uiso 1 1 calc R G .
H27B H 0.6191 0.9608 0.8716 0.027 Uiso 1 1 calc R . .
O376 O 0.4880(2) 0.94872(16) 0.86360(9) 0.0236(8) Uani 1 1 d U G .
H277 H 0.4541 0.9436 0.8780 0.035 Uiso 1 1 calc R . .
C811 C 0.8404(4) 0.8638(4) 0.9152(2) 0.066(4) Uani 0.50 1 d PDU H 4
H81C H 0.7969 0.8920 0.9077 0.079 Uiso 0.50 1 calc PR H 4
H81D H 0.8340 0.8536 0.9398 0.079 Uiso 0.50 1 calc PR H 4
C812 C 0.9359(4) 0.9028(3) 0.92005(18) 0.032(2) Uani 0.50 1 d PDU H 4
H812 H 0.9485 0.9446 0.9408 0.039 Uiso 0.50 1 calc PR H 4
C813 C 0.9438(8) 0.9212(3) 0.88123(19) 0.070(4) Uani 0.50 1 d PDU H 4
H81E H 0.9020 0.9510 0.8745 0.084 Uiso 0.50 1 calc PR H 4
H81F H 1.0043 0.9452 0.8838 0.084 Uiso 0.50 1 calc PR H 4
C814 C 0.9223(4) 0.8554(3) 0.8489(2) 0.070(4) Uani 0.50 1 d PDU H 4
H814 H 0.9258 0.8672 0.8241 0.084 Uiso 0.50 1 calc PR H 4
C815 C 0.8275(5) 0.8162(5) 0.8451(2) 0.064(4) Uani 0.50 1 d PDU H 4
H81G H 0.7835 0.8444 0.8385 0.077 Uiso 0.50 1 calc PR H 4
H81H H 0.8142 0.7752 0.8244 0.077 Uiso 0.50 1 calc PR H 4
C816 C 0.8214(5) 0.7968(3) 0.8836(2) 0.062(4) Uani 0.50 1 d PDU H 4
H816 H 0.7608 0.7716 0.8811 0.075 Uiso 0.50 1 calc PR H 4
C817 C 0.8909(4) 0.7521(4) 0.8937(3) 0.072(4) Uani 0.50 1 d PDU H 4
H81I H 0.8786 0.7107 0.8732 0.086 Uiso 0.50 1 calc PR H 4
H81J H 0.8871 0.7390 0.9179 0.086 Uiso 0.50 1 calc PR H 4
C818 C 0.9855(5) 0.7919(4) 0.89788(19) 0.086(4) Uani 0.50 1 d PDU H 4
H818 H 1.0301 0.7635 0.9046 0.103 Uiso 0.50 1 calc PR H 4
C819 C 1.0038(6) 0.8571(4) 0.9304(2) 0.082(4) Uani 0.50 1 d PDU H 4
H81K H 0.9992 0.8448 0.9548 0.099 Uiso 0.50 1 calc PR H 4
H81L H 1.0645 0.8818 0.9340 0.099 Uiso 0.50 1 calc PR H 4
C820 C 0.9922(5) 0.8113(5) 0.8595(2) 0.094(5) Uani 0.50 1 d PDU H 4
H82A H 0.9815 0.7703 0.8389 0.113 Uiso 0.50 1 calc PR H 4
H82B H 1.0522 0.8365 0.8622 0.113 Uiso 0.50 1 calc PR H 4
C821 C 0.9040(7) 0.7758(3) 0.90133(18) 0.048(3) Uani 0.50 1 d PDU I 5
H82C H 0.9519 0.7512 0.9086 0.058 Uiso 0.50 1 calc PR I 5
H82D H 0.8469 0.7443 0.8952 0.058 Uiso 0.50 1 calc PR I 5
C822 C 0.9148(4) 0.8033(3) 0.8654(2) 0.047(3) Uani 0.50 1 d PDU I 5
H822 H 0.9113 0.7652 0.8434 0.057 Uiso 0.50 1 calc PR I 5
C823 C 1.0058(5) 0.8515(4) 0.8751(2) 0.057(4) Uani 0.50 1 d PDU I 5
H82E H 1.0130 0.8690 0.8525 0.068 Uiso 0.50 1 calc PR I 5
H82F H 1.0539 0.8266 0.8817 0.068 Uiso 0.50 1 calc PR I 5
C824 C 1.0117(5) 0.9109(4) 0.90952(19) 0.065(4) Uani 0.50 1 d PDU I 5
H824 H 1.0705 0.9413 0.9158 0.078 Uiso 0.50 1 calc PR I 5
C825 C 0.9980(5) 0.8844(5) 0.9457(2) 0.072(4) Uani 0.50 1 d PDU I 5
H82G H 1.0462 0.8607 0.9542 0.087 Uiso 0.50 1 calc PR I 5
H82H H 0.9997 0.9226 0.9669 0.087 Uiso 0.50 1 calc PR I 5
C826 C 0.9073(4) 0.8357(3) 0.9355(2) 0.048(3) Uani 0.50 1 d PDU I 5
H826 H 0.9001 0.8178 0.9583 0.058 Uiso 0.50 1 calc PR I 5
C827 C 0.8322(5) 0.8763(4) 0.9249(2) 0.060(4) Uani 0.50 1 d PDU I 5
H82I H 0.7736 0.8470 0.9192 0.072 Uiso 0.50 1 calc PR I 5
H82J H 0.8359 0.9143 0.9465 0.072 Uiso 0.50 1 calc PR I 5
C828 C 0.8442(5) 0.9031(3) 0.88893(19) 0.052(3) Uani 0.50 1 d PDU I 5
H828 H 0.7962 0.9283 0.8814 0.063 Uiso 0.50 1 calc PR I 5
C829 C 0.8390(5) 0.8425(4) 0.8550(2) 0.061(4) Uani 0.50 1 d PDU I 5
H82K H 0.7812 0.8120 0.8493 0.073 Uiso 0.50 1 calc PR I 5
H82L H 0.8437 0.8591 0.8319 0.073 Uiso 0.50 1 calc PR I 5
C830 C 0.9361(5) 0.9512(4) 0.8990(3) 0.067(4) Uani 0.50 1 d PDU I 5
H83A H 0.9396 0.9887 0.9209 0.080 Uiso 0.50 1 calc PR I 5
H83B H 0.9432 0.9702 0.8768 0.080 Uiso 0.50 1 calc PR I 5
O415 O -0.1730(2) 0.01067(18) 0.06296(10) 0.0283(9) Uani 1 1 d U K .
C411 C -0.1916(3) 0.0777(2) 0.07166(14) 0.0240(12) Uani 1 1 d U K .
H302 H -0.2557 0.0765 0.0609 0.029 Uiso 1 1 calc R . .
C412 C -0.1687(3) 0.1040(3) 0.11587(14) 0.0258(12) Uani 1 1 d U . .
H303 H -0.2054 0.0732 0.1269 0.031 Uiso 1 1 calc R . .
C413 C -0.0702(3) 0.1052(3) 0.13317(14) 0.0249(12) Uani 1 1 d U . .
H304 H -0.0326 0.1370 0.1231 0.030 Uiso 1 1 calc R . .
C414 C -0.0514(3) 0.0320(2) 0.12100(14) 0.0239(12) Uani 1 1 d U K .
H305 H -0.0837 0.0012 0.1336 0.029 Uiso 1 1 calc R . .
C415 C -0.0814(3) 0.0060(2) 0.07704(14) 0.0282(13) Uani 1 1 d DU . .
H306 H -0.0416 0.0290 0.0637 0.034 Uiso 1 1 calc R J 3
O412 O -0.1897(2) 0.17067(17) 0.12506(10) 0.0293(9) Uani 1 1 d U . .
H307 H -0.2280 0.1700 0.1377 0.044 Uiso 1 1 calc R . .
O413 O -0.0501(3) 0.12584(18) 0.17463(9) 0.0312(10) Uani 1 1 d U . .
H308 H -0.0491 0.1670 0.1812 0.047 Uiso 1 1 calc R . .
O414 O 0.0437(2) 0.03584(16) 0.13435(9) 0.0250(9) Uani 1 1 d U . .
C416 C -0.0856(10) -0.0703(3) 0.0681(3) 0.050 Uiso 0.332(6) 1 d PDU K 3
H31A H -0.1225 -0.0888 0.0418 0.060 Uiso 0.332(6) 1 calc PR K 3
H31B H -0.0251 -0.0780 0.0679 0.060 Uiso 0.332(6) 1 calc PR K 3
O416 O -0.1180(10) -0.1095(5) 0.0923(3) 0.070 Uiso 0.332(6) 1 d PDU K 3
H311 H -0.1633 -0.1372 0.0795 0.105 Uiso 0.332(6) 1 calc PR K 3
C480 C -0.0656(5) -0.0651(3) 0.06227(16) 0.0230(18) Uani 0.668(6) 1 d PDU K 4
H38A H -0.0032 -0.0673 0.0728 0.028 Uiso 0.668(6) 1 calc PR K 4
H38B H -0.1032 -0.0977 0.0714 0.028 Uiso 0.668(6) 1 calc PR K 4
O481 O -0.0853(4) -0.0834(2) 0.02082(12) 0.0263(14) Uani 0.668(6) 1 d PDU K 4
H381 H -0.1256 -0.1172 0.0126 0.040 Uiso 0.668(6) 1 calc PR K 4
O425 O 0.1129(2) -0.05789(16) 0.14023(9) 0.0229(8) Uani 1 1 d U . .
C421 C 0.0724(3) -0.0068(2) 0.15890(14) 0.0207(11) Uani 1 1 d U K .
H313 H 0.0210 -0.0284 0.1670 0.025 Uiso 1 1 calc R . .
C422 C 0.1416(3) 0.0378(2) 0.19458(14) 0.0234(12) Uani 1 1 d U . .
H314 H 0.1629 0.0083 0.2117 0.028 Uiso 1 1 calc R K .
C423 C 0.2222(3) 0.0719(2) 0.18253(14) 0.0229(12) Uani 1 1 d U K .
H315 H 0.2022 0.1013 0.1651 0.027 Uiso 1 1 calc R . .
C424 C 0.2620(3) 0.0167(2) 0.16117(13) 0.0206(11) Uani 1 1 d U . .
H316 H 0.2869 -0.0104 0.1792 0.025 Uiso 1 1 calc R K .
C425 C 0.1895(3) -0.0301(2) 0.12684(13) 0.0195(11) Uani 1 1 d U K .
H317 H 0.1695 -0.0039 0.1075 0.023 Uiso 1 1 calc R . .
O422 O 0.1011(2) 0.08727(18) 0.21581(10) 0.0305(10) Uani 1 1 d U K .
H318 H 0.0578 0.0950 0.2009 0.046 Uiso 1 1 calc R . .
O423 O 0.2860(2) 0.11184(17) 0.21605(9) 0.0268(9) Uani 1 1 d U . .
H319 H 0.2599 0.1280 0.2322 0.040 Uiso 1 1 calc R K .
O424 O 0.3318(2) 0.04810(16) 0.14640(9) 0.0235(8) Uani 1 1 d U K .
C426 C 0.2223(4) -0.0922(2) 0.10718(13) 0.0240(12) Uani 1 1 d U . .
H32C H 0.1747 -0.1195 0.0854 0.029 Uiso 1 1 calc R K .
H32D H 0.2733 -0.0771 0.0971 0.029 Uiso 1 1 calc R . .
O426 O 0.2484(2) -0.13309(16) 0.13439(9) 0.0226(8) Uani 1 1 d U K .
H322 H 0.2991 -0.1404 0.1340 0.034 Uiso 1 1 calc R . .
O435 O 0.4402(2) -0.00119(17) 0.12039(11) 0.0328(10) Uani 1 1 d U K .
C431 C 0.4177(4) 0.0287(2) 0.15487(15) 0.0262(12) Uani 1 1 d U . .
H324 H 0.4161 -0.0043 0.1714 0.031 Uiso 1 1 calc R K .
C432 C 0.4879(3) 0.0920(2) 0.17688(14) 0.0237(12) Uani 1 1 d U K .
H325 H 0.5468 0.0788 0.1837 0.028 Uiso 1 1 calc R . .
C433 C 0.4931(3) 0.1431(2) 0.15170(14) 0.0205(11) Uani 1 1 d U . .
H326 H 0.4353 0.1582 0.1456 0.025 Uiso 1 1 calc R K .
C434 C 0.5157(3) 0.1090(2) 0.11404(14) 0.0233(12) Uani 1 1 d U K .
H327 H 0.5759 0.0979 0.1206 0.028 Uiso 1 1 calc R . .
C435 C 0.4471(4) 0.0422(2) 0.09388(15) 0.0295(13) Uani 1 1 d U . .
H328 H 0.3880 0.0532 0.0843 0.035 Uiso 1 1 calc R K .
O432 O 0.4640(2) 0.12168(17) 0.21213(10) 0.0273(9) Uani 1 1 d U . .
H329 H 0.4597 0.0932 0.2253 0.041 Uiso 1 1 calc R K .
O433 O 0.5638(2) 0.20073(17) 0.17124(10) 0.0295(10) Uani 1 1 d U K .
H330 H 0.5608 0.2308 0.1590 0.044 Uiso 1 1 calc R . .
O434 O 0.5155(2) 0.15361(16) 0.08889(9) 0.0206(8) Uani 1 1 d U . .
C436 C 0.4764(4) 0.0027(3) 0.06005(17) 0.0467(17) Uani 1 1 d U K .
H33A H 0.4360 -0.0412 0.0497 0.056 Uiso 1 1 calc R . .
H33B H 0.4716 0.0276 0.0395 0.056 Uiso 1 1 calc R . .
O436 O 0.5648(3) -0.0081(3) 0.07056(16) 0.0722(16) Uani 1 1 d U . .
H333 H 0.5706 -0.0259 0.0893 0.108 Uiso 1 1 calc R K .
O445 O 0.5756(2) 0.14075(17) 0.03393(10) 0.0267(9) Uani 1 1 d U . .
C441 C 0.5931(3) 0.1680(3) 0.07443(15) 0.0248(12) Uani 1 1 d U K .
H335 H 0.6410 0.1478 0.0878 0.030 Uiso 1 1 calc R . .
C442 C 0.6231(3) 0.2447(2) 0.08429(14) 0.0237(12) Uani 1 1 d U . .
H336 H 0.6767 0.2548 0.0744 0.028 Uiso 1 1 calc R K .
C443 C 0.5504(3) 0.2767(2) 0.06337(14) 0.0224(12) Uani 1 1 d U K .
H337 H 0.4958 0.2671 0.0727 0.027 Uiso 1 1 calc R . .
C444 C 0.5295(3) 0.2462(2) 0.01977(15) 0.0221(12) Uani 1 1 d U . .
H338 H 0.5812 0.2610 0.0096 0.027 Uiso 1 1 calc R K .
C445 C 0.5072(3) 0.1685(2) 0.01055(14) 0.0227(12) Uani 1 1 d U K .
H339 H 0.4489 0.1540 0.0160 0.027 Uiso 1 1 calc R . .
O442 O 0.6474(2) 0.27218(17) 0.12521(10) 0.0275(9) Uani 1 1 d U K .
H340 H 0.6113 0.2531 0.1353 0.041 Uiso 1 1 calc R . .
O443 O 0.5793(2) 0.34850(17) 0.07068(10) 0.0268(9) Uani 1 1 d U . .
H341 H 0.5414 0.3648 0.0576 0.040 Uiso 1 1 calc R K .
O444 O 0.4539(2) 0.27109(17) 0.00206(10) 0.0242(9) Uani 1 1 d U K .
C446 C 0.5040(4) 0.1358(3) -0.03142(16) 0.0350(15) Uani 1 1 d U . .
H34A H 0.4901 0.0864 -0.0354 0.042 Uiso 1 1 calc R K .
H34B H 0.4561 0.1495 -0.0486 0.042 Uiso 1 1 calc R . .
O446 O 0.5882(3) 0.1550(2) -0.04143(11) 0.0418(11) Uani 1 1 d U K .
H344 H 0.6243 0.1322 -0.0330 0.063 Uiso 1 1 calc R . .
O455 O 0.4017(2) 0.26643(18) -0.06404(10) 0.0277(9) Uani 1 1 d U K .
C451 C 0.4596(3) 0.3041(3) -0.02921(15) 0.0268(12) Uani 1 1 d U . .
H346 H 0.5215 0.3094 -0.0323 0.032 Uiso 1 1 calc R K .
C452 C 0.4357(3) 0.3756(3) -0.01859(15) 0.0263(13) Uani 1 1 d U K .
H347 H 0.4406 0.3987 -0.0398 0.032 Uiso 1 1 calc R . .
C453 C 0.3391(3) 0.3683(2) -0.01439(13) 0.0211(11) Uani 1 1 d U . .
H348 H 0.3326 0.3457 0.0069 0.025 Uiso 1 1 calc R K .
C454 C 0.2793(3) 0.3250(3) -0.05299(14) 0.0224(12) Uani 1 1 d U K .
H349 H 0.2820 0.3496 -0.0737 0.027 Uiso 1 1 calc R . .
C455 C 0.3076(3) 0.2565(2) -0.06372(14) 0.0209(11) Uani 1 1 d U . .
H350 H 0.2969 0.2292 -0.0449 0.025 Uiso 1 1 calc R K .
O452 O 0.4971(2) 0.41527(18) 0.01654(10) 0.0307(10) Uani 1 1 d U . .
H351 H 0.4877 0.3999 0.0351 0.046 Uiso 1 1 calc R K .
O453 O 0.3178(2) 0.43425(17) -0.00643(10) 0.0303(10) Uani 1 1 d U K .
H352 H 0.3579 0.4596 0.0112 0.045 Uiso 1 1 calc R . .
O454 O 0.1885(2) 0.31308(15) -0.04846(8) 0.0168(8) Uani 1 1 d U . .
C456 C 0.2563(4) 0.2175(3) -0.10472(16) 0.0315(14) Uani 1 1 d U K .
H35A H 0.1922 0.2135 -0.1068 0.038 Uiso 1 1 calc R . .
H35B H 0.2715 0.2429 -0.1234 0.038 Uiso 1 1 calc R . .
O456 O 0.2765(2) 0.15257(19) -0.11382(11) 0.0345(10) Uani 1 1 d U . .
H355 H 0.3164 0.1536 -0.1256 0.052 Uiso 1 1 calc R K .
O465 O 0.0560(2) 0.27599(16) -0.09773(8) 0.0187(8) Uani 1 1 d U . .
C461 C 0.1202(3) 0.3330(2) -0.07451(13) 0.0171(11) Uani 1 1 d U K .
H357 H 0.1478 0.3569 -0.0915 0.020 Uiso 1 1 calc R . .
C462 C 0.0744(3) 0.3820(2) -0.05077(13) 0.0176(11) Uani 1 1 d U . .
H358 H 0.0268 0.3955 -0.0687 0.021 Uiso 1 1 calc R K .
C463 C 0.0326(3) 0.3460(2) -0.02394(13) 0.0168(11) Uani 1 1 d U K .
H359 H 0.0790 0.3318 -0.0057 0.020 Uiso 1 1 calc R . .
C464 C -0.0352(3) 0.2834(2) -0.04999(12) 0.0138(10) Uani 1 1 d U . .
H360 H -0.0842 0.2985 -0.0664 0.017 Uiso 1 1 calc R K .
C465 C 0.0093(3) 0.2375(2) -0.07581(13) 0.0194(11) Uani 1 1 d U K .
H361 H 0.0528 0.2180 -0.0593 0.023 Uiso 1 1 calc R . .
O462 O 0.1388(2) 0.44152(16) -0.02904(9) 0.0222(9) Uani 1 1 d U K .
H362 H 0.1227 0.4754 -0.0354 0.033 Uiso 1 1 calc R . .
O463 O -0.0112(2) 0.39259(16) -0.00318(9) 0.0242(8) Uani 1 1 d U . .
H363 H -0.0467 0.3715 0.0064 0.036 Uiso 1 1 calc R K .
O464 O -0.0710(2) 0.24579(16) -0.02482(9) 0.0190(8) Uani 1 1 d U K .
C466 C -0.0591(3) 0.1802(2) -0.10446(14) 0.0208(12) Uani 1 1 d U . .
H36A H -0.0292 0.1546 -0.1219 0.025 Uiso 1 1 calc R K .
H36B H -0.0842 0.1493 -0.0903 0.025 Uiso 1 1 calc R . .
O466 O -0.1307(2) 0.20395(17) -0.12707(9) 0.0243(9) Uani 1 1 d U K .
H366 H -0.1205 0.2059 -0.1483 0.036 Uiso 1 1 calc R . .
O475 O -0.1993(2) 0.16050(16) -0.04125(9) 0.0212(8) Uani 1 1 d U K .
C471 C -0.1665(3) 0.2315(2) -0.03058(13) 0.0160(10) Uani 1 1 d U . .
H368 H -0.1945 0.2526 -0.0511 0.019 Uiso 1 1 calc R K .
C472 C -0.1883(3) 0.2629(2) 0.00813(13) 0.0196(11) Uani 1 1 d U K .
H369 H -0.2538 0.2536 0.0046 0.024 Uiso 1 1 calc R . .
C473 C -0.1466(3) 0.2294(2) 0.03957(13) 0.0188(11) Uani 1 1 d U . .
H370 H -0.0810 0.2372 0.0432 0.023 Uiso 1 1 calc R K .
C474 C -0.1844(3) 0.1537(2) 0.02674(13) 0.0192(11) Uani 1 1 d U K .
H371 H -0.2490 0.1459 0.0255 0.023 Uiso 1 1 calc R . .
C475 C -0.1697(4) 0.1229(2) -0.01292(14) 0.0245(12) Uani 1 1 d U . .
H372 H -0.1051 0.1234 -0.0102 0.029 Uiso 1 1 calc R K .
O472 O -0.1584(2) 0.33406(16) 0.01772(10) 0.0263(9) Uani 1 1 d U . .
H373 H -0.1077 0.3428 0.0143 0.039 Uiso 1 1 calc R K .
O473 O -0.1684(2) 0.25651(17) 0.07534(9) 0.0231(8) Uani 1 1 d U K .
H374 H -0.1534 0.2983 0.0809 0.035 Uiso 1 1 calc R . .
O474 O -0.1393(2) 0.12229(16) 0.05542(9) 0.0203(8) Uani 1 1 d U . .
C476 C -0.2202(4) 0.0501(3) -0.02959(15) 0.0362(14) Uani 1 1 d U K .
H37A H -0.2111 0.0337 -0.0554 0.043 Uiso 1 1 calc R . .
H37B H -0.1969 0.0209 -0.0131 0.043 Uiso 1 1 calc R . .
O476 O -0.3159(3) 0.04662(19) -0.03207(11) 0.0411(11) Uani 1 1 d U . .
H377 H -0.3255 0.0464 -0.0105 0.062 Uiso 1 1 calc R K .
C871 C 0.1403(7) 0.0469(4) 0.03511(19) 0.071(4) Uani 0.45 1 d PDU L 11
H87C H 0.1783 0.0162 0.0443 0.085 Uiso 0.45 1 calc PR L 11
H87D H 0.0781 0.0235 0.0285 0.085 Uiso 0.45 1 calc PR L 11
C872 C 0.1643(4) 0.0663(3) -0.0012(2) 0.040(3) Uani 0.45 1 d PDU L 11
H872 H 0.1561 0.0249 -0.0217 0.048 Uiso 0.45 1 calc PR L 11
C873 C 0.1008(6) 0.1135(4) -0.0154(2) 0.072(4) Uani 0.45 1 d PDU L 11
H87E H 0.1145 0.1262 -0.0384 0.086 Uiso 0.45 1 calc PR L 11
H87F H 0.0389 0.0893 -0.0223 0.086 Uiso 0.45 1 calc PR L 11
C874 C 0.1122(5) 0.1784(4) 0.0170(2) 0.072(4) Uani 0.45 1 d PDU L 11
H874 H 0.0712 0.2077 0.0078 0.086 Uiso 0.45 1 calc PR L 11
C875 C 0.0903(5) 0.1578(4) 0.0532(2) 0.085(5) Uani 0.45 1 d PDU L 11
H87G H 0.0968 0.1983 0.0737 0.102 Uiso 0.45 1 calc PR L 11
H87H H 0.0285 0.1335 0.0468 0.102 Uiso 0.45 1 calc PR L 11
C876 C 0.1543(5) 0.1121(4) 0.0674(2) 0.070(4) Uani 0.45 1 d PDU L 11
H876 H 0.1414 0.0998 0.0910 0.084 Uiso 0.45 1 calc PR L 11
C877 C 0.2518(5) 0.1505(5) 0.0767(2) 0.094(5) Uani 0.45 1 d PDU L 11
H87I H 0.2603 0.1913 0.0972 0.113 Uiso 0.45 1 calc PR L 11
H87J H 0.2924 0.1217 0.0861 0.113 Uiso 0.45 1 calc PR L 11
C878 C 0.2741(5) 0.1704(4) 0.0406(2) 0.086(4) Uani 0.45 1 d PDU L 11
H878 H 0.3365 0.1950 0.0471 0.103 Uiso 0.45 1 calc PR L 11
C879 C 0.2617(5) 0.1046(4) 0.0087(3) 0.082(5) Uani 0.45 1 d PDU L 11
H87K H 0.2759 0.1163 -0.0145 0.098 Uiso 0.45 1 calc PR L 11
H87L H 0.3025 0.0757 0.0178 0.098 Uiso 0.45 1 calc PR L 11
C880 C 0.2094(5) 0.2162(4) 0.0260(4) 0.095(5) Uani 0.45 1 d PDU L 11
H88A H 0.2181 0.2581 0.0458 0.114 Uiso 0.45 1 calc PR L 11
H88B H 0.2221 0.2283 0.0027 0.114 Uiso 0.45 1 calc PR L 11
C881 C 0.2183(7) 0.1190(3) 0.0696(2) 0.065(4) Uani 0.55 1 d PDU M 12
H88C H 0.1820 0.1119 0.0879 0.079 Uiso 0.55 1 calc PR M 12
H88D H 0.2803 0.1360 0.0842 0.079 Uiso 0.55 1 calc PR M 12
C882 C 0.1851(4) 0.1715(4) 0.04746(19) 0.067(3) Uani 0.55 1 d PDU M 12
H882 H 0.1918 0.2152 0.0661 0.081 Uiso 0.55 1 calc PR M 12
C883 C 0.2400(6) 0.1818(3) 0.0176(2) 0.074(4) Uani 0.55 1 d PDU M 12
H88E H 0.3031 0.1981 0.0307 0.088 Uiso 0.55 1 calc PR M 12
H88F H 0.2193 0.2156 0.0039 0.088 Uiso 0.55 1 calc PR M 12
C884 C 0.2282(5) 0.1127(3) -0.0118(2) 0.087(4) Uani 0.55 1 d PDU M 12
H884 H 0.2616 0.1190 -0.0316 0.105 Uiso 0.55 1 calc PR M 12
C885 C 0.2663(5) 0.0619(4) 0.0108(2) 0.087(4) Uani 0.55 1 d PDU M 12
C886 C 0.2117(4) 0.0506(4) 0.0406(2) 0.068(3) Uani 0.55 1 d PDU M 12
H886 H 0.2354 0.0179 0.0549 0.081 Uiso 0.55 1 calc PR M 12
C887 C 0.1118(5) 0.0225(4) 0.0197(3) 0.100(5) Uani 0.55 1 d PDU M 12
H88G H 0.1063 -0.0200 0.0008 0.120 Uiso 0.55 1 calc PR M 12
H88H H 0.0779 0.0133 0.0386 0.120 Uiso 0.55 1 calc PR M 12
C888 C 0.0745(5) 0.0752(3) -0.0009(2) 0.095(4) Uani 0.55 1 d PDU M 12
H888 H 0.0107 0.0581 -0.0139 0.113 Uiso 0.55 1 calc PR M 12
C889 C 0.0851(5) 0.1446(4) 0.0277(3) 0.091(5) Uani 0.55 1 d PDU M 12
H88I H 0.0610 0.1769 0.0137 0.109 Uiso 0.55 1 calc PR M 12
H88J H 0.0518 0.1391 0.0473 0.109 Uiso 0.55 1 calc PR M 12
C890 C 0.1285(5) 0.0863(6) -0.0316(2) 0.113(5) Uani 0.55 1 d PDU M 12
H89A H 0.1215 0.0435 -0.0504 0.135 Uiso 0.55 1 calc PR M 12
H89B H 0.1052 0.1190 -0.0455 0.135 Uiso 0.55 1 calc PR M 12
O515 O 0.6634(2) 0.47902(17) 0.29023(10) 0.0280(8) Uani 1 1 d U O .
C511 C 0.6705(3) 0.4528(2) 0.25199(14) 0.0221(10) Uani 1 1 d U . .
H402 H 0.7311 0.4692 0.2493 0.026 Uiso 1 1 calc R . .
C512 C 0.6507(3) 0.3755(3) 0.24278(15) 0.0266(11) Uani 1 1 d U . .
H403 H 0.6948 0.3605 0.2616 0.032 Uiso 1 1 calc R . .
C513 C 0.5580(3) 0.3486(2) 0.24686(14) 0.0228(10) Uani 1 1 d U . .
H404 H 0.5127 0.3634 0.2285 0.027 Uiso 1 1 calc R . .
C514 C 0.5540(3) 0.3785(2) 0.28826(14) 0.0231(10) Uani 1 1 d U O .
H405 H 0.5941 0.3591 0.3063 0.028 Uiso 1 1 calc R . .
C515 C 0.5813(3) 0.4564(2) 0.29948(11) 0.0248(10) Uani 1 1 d DU . .
H406 H 0.5334 0.4768 0.2862 0.030 Uiso 1 1 calc R N 2
O512 O 0.6613(2) 0.34810(18) 0.20423(10) 0.0302(9) Uani 1 1 d U . .
H407 H 0.7149 0.3548 0.2043 0.045 Uiso 1 1 calc R . .
O513 O 0.5423(2) 0.27603(17) 0.23902(11) 0.0315(9) Uani 1 1 d U . .
H408 H 0.4940 0.2620 0.2434 0.047 Uiso 1 1 calc R . .
O514 O 0.4630(2) 0.36011(15) 0.29143(9) 0.0187(7) Uani 1 1 d U . .
C516 C 0.6000(4) 0.4833(3) 0.34338(13) 0.0200(12) Uani 0.792(6) 1 d PDU O 2
H41A H 0.6234 0.5321 0.3501 0.024 Uiso 0.792(6) 1 calc PR O 2
H41B H 0.5444 0.4758 0.3517 0.024 Uiso 0.792(6) 1 calc PR O 2
O516 O 0.6638(3) 0.4491(2) 0.36308(12) 0.0313(11) Uani 0.792(6) 1 d PDU O 2
H411 H 0.7091 0.4771 0.3755 0.047 Uiso 0.792(6) 1 calc PR O 2
C580 C 0.5610(9) 0.4861(7) 0.3381(2) 0.022(2) Uani 0.208(6) 1 d PDU O 3
H48A H 0.5783 0.5355 0.3441 0.026 Uiso 0.208(6) 1 calc PR O 3
H48B H 0.4967 0.4749 0.3357 0.026 Uiso 0.208(6) 1 calc PR O 3
O581 O 0.6072(12) 0.4610(8) 0.3693(3) 0.050(6) Uiso 0.208(6) 1 d PDU O 3
H481 H 0.6574 0.4565 0.3664 0.074 Uiso 0.208(6) 1 calc PR O 3
O525 O 0.6338(2) 0.62654(16) 0.18509(9) 0.0208(8) Uani 1 1 d U . .
C521 C 0.5929(3) 0.5959(3) 0.14552(14) 0.0252(11) Uani 1 1 d U . .
H413 H 0.6108 0.6268 0.1295 0.030 Uiso 1 1 calc R . .
C522 C 0.6225(3) 0.5285(2) 0.13326(13) 0.0216(10) Uani 1 1 d U . .
H414 H 0.6883 0.5368 0.1384 0.026 Uiso 1 1 calc R . .
C523 C 0.5930(3) 0.4807(2) 0.15809(14) 0.0214(10) Uani 1 1 d U . .
H415 H 0.5274 0.4728 0.1542 0.026 Uiso 1 1 calc R . .
C524 C 0.6391(3) 0.5148(2) 0.20056(13) 0.0195(10) Uani 1 1 d U . .
H416 H 0.7045 0.5184 0.2048 0.023 Uiso 1 1 calc R . .
C525 C 0.6163(3) 0.5855(2) 0.21196(13) 0.0203(10) Uani 1 1 d U . .
H417 H 0.5523 0.5803 0.2119 0.024 Uiso 1 1 calc R . .
O522 O 0.5859(2) 0.49947(18) 0.09307(10) 0.0294(9) Uani 1 1 d U . .
H418 H 0.5324 0.5019 0.0874 0.044 Uiso 1 1 calc R . .
O523 O 0.6224(2) 0.41775(16) 0.14698(9) 0.0226(8) Uani 1 1 d U . .
H419 H 0.6225 0.3966 0.1642 0.034 Uiso 1 1 calc R . .
O524 O 0.6052(2) 0.47308(16) 0.22468(9) 0.0217(8) Uani 1 1 d U . .
C526 C 0.6721(3) 0.6251(3) 0.25235(14) 0.0222(10) Uani 1 1 d U . .
H42A H 0.6624 0.6719 0.2565 0.027 Uiso 1 1 calc R . .
H42B H 0.6515 0.6048 0.2720 0.027 Uiso 1 1 calc R . .
O526 O 0.7654(2) 0.62517(18) 0.25696(10) 0.0278(8) Uani 1 1 d U . .
H422 H 0.7843 0.6458 0.2419 0.042 Uiso 1 1 calc R . .
O535 O 0.3404(2) 0.69814(16) 0.11912(10) 0.0261(8) Uani 1 1 d U . .
C531 C 0.2734(3) 0.6545(2) 0.08752(13) 0.0221(10) Uani 1 1 d U . .
H424 H 0.2368 0.6817 0.0734 0.027 Uiso 1 1 calc R . .
C532 C 0.3194(3) 0.6116(2) 0.05968(13) 0.0213(10) Uani 1 1 d U . .
H425 H 0.3576 0.6426 0.0494 0.026 Uiso 1 1 calc R . .
C533 C 0.3775(3) 0.5706(2) 0.08153(13) 0.0198(10) Uani 1 1 d U . .
H426 H 0.3401 0.5382 0.0913 0.024 Uiso 1 1 calc R . .
C534 C 0.4471(3) 0.6204(2) 0.11566(13) 0.0222(10) Uani 1 1 d U . .
H427 H 0.4872 0.6506 0.1057 0.027 Uiso 1 1 calc R . .
C535 C 0.3997(3) 0.6630(2) 0.14200(14) 0.0230(10) Uani 1 1 d U . .
H428 H 0.3646 0.6333 0.1542 0.028 Uiso 1 1 calc R . .
O532 O 0.2514(2) 0.56783(16) 0.02789(9) 0.0216(8) Uani 1 1 d U . .
H429 H 0.2065 0.5564 0.0355 0.032 Uiso 1 1 calc R . .
O533 O 0.4252(2) 0.53450(18) 0.05645(10) 0.0283(9) Uani 1 1 d U . .
H430 H 0.4482 0.5066 0.0670 0.043 Uiso 1 1 calc R . .
O534 O 0.4977(2) 0.58211(16) 0.13812(9) 0.0219(8) Uani 1 1 d U . .
C536 C 0.4655(4) 0.7184(3) 0.17305(15) 0.0372(16) Uani 1 1 d U . .
H43C H 0.4330 0.7468 0.1878 0.045 Uiso 1 1 calc R . .
H43D H 0.5035 0.6981 0.1909 0.045 Uiso 1 1 calc R . .
O536 O 0.5196(4) 0.7592(2) 0.15574(13) 0.0675(16) Uani 1 1 d U . .
H433 H 0.5680 0.7763 0.1714 0.101 Uiso 1 1 calc R . .
O545 O 0.0057(2) 0.63894(16) 0.12749(9) 0.0226(8) Uani 1 1 d U . .
C541 C -0.0464(3) 0.5733(2) 0.11190(13) 0.0209(11) Uani 1 1 d U . .
H435 H -0.1105 0.5756 0.1084 0.025 Uiso 1 1 calc R . .
C542 C -0.0278(3) 0.5430(2) 0.07230(13) 0.0217(12) Uani 1 1 d U . .
H436 H -0.0431 0.5731 0.0547 0.026 Uiso 1 1 calc R . .
C543 C 0.0703(3) 0.5402(2) 0.07769(12) 0.0201(11) Uani 1 1 d U . .
H437 H 0.0873 0.5109 0.0956 0.024 Uiso 1 1 calc R . .
C544 C 0.1243(3) 0.6122(2) 0.09453(13) 0.0201(11) Uani 1 1 d U . .
H438 H 0.1097 0.6410 0.0760 0.024 Uiso 1 1 calc R . .
C545 C 0.1018(3) 0.6419(2) 0.13316(13) 0.0220(11) Uani 1 1 d U . .
H439 H 0.1229 0.6163 0.1526 0.026 Uiso 1 1 calc R . .
O542 O -0.0841(3) 0.47794(17) 0.05611(10) 0.0311(10) Uani 1 1 d U . .
H440 H -0.0629 0.4495 0.0667 0.047 Uiso 1 1 calc R . .
O543 O 0.0894(2) 0.51454(17) 0.04107(9) 0.0265(9) Uani 1 1 d U . .
H441 H 0.0582 0.4766 0.0310 0.040 Uiso 1 1 calc R . .
O544 O 0.2184(2) 0.60924(15) 0.10178(9) 0.0196(8) Uani 1 1 d U . .
C546 C 0.1428(3) 0.7168(2) 0.14857(13) 0.0190(11) Uani 1 1 d U . .
H44A H 0.1247 0.7342 0.1722 0.023 Uiso 1 1 calc R . .
H44B H 0.2080 0.7225 0.1549 0.023 Uiso 1 1 calc R . .
O546 O 0.1143(3) 0.75423(17) 0.12019(10) 0.0328(10) Uani 1 1 d U . .
H444 H 0.1456 0.7926 0.1265 0.049 Uiso 1 1 calc R . .
O555 O -0.1207(2) 0.49501(16) 0.21756(9) 0.0196(8) Uani 1 1 d U . .
C551 C -0.1275(3) 0.4231(2) 0.20966(13) 0.0172(11) Uani 1 1 d U . .
H446 H -0.1679 0.4032 0.2239 0.021 Uiso 1 1 calc R . .
C552 C -0.1639(3) 0.3931(2) 0.16571(13) 0.0185(11) Uani 1 1 d U . .
H447 H -0.2235 0.4044 0.1573 0.022 Uiso 1 1 calc R . .
C553 C -0.1013(3) 0.4232(2) 0.14384(13) 0.0187(11) Uani 1 1 d U . .
H448 H -0.0421 0.4111 0.1519 0.022 Uiso 1 1 calc R . .
C554 C -0.0917(3) 0.5009(2) 0.15386(13) 0.0179(11) Uani 1 1 d U . .
H449 H -0.1490 0.5136 0.1430 0.021 Uiso 1 1 calc R . .
C555 C -0.0630(3) 0.5301(2) 0.19803(13) 0.0184(11) Uani 1 1 d U . .
H450 H -0.0012 0.5241 0.2077 0.022 Uiso 1 1 calc R . .
O552 O -0.1719(2) 0.32061(16) 0.15799(9) 0.0205(8) Uani 1 1 d U . .
H451 H -0.2252 0.3025 0.1496 0.031 Uiso 1 1 calc R . .
O553 O -0.1360(3) 0.39668(17) 0.10312(9) 0.0294(10) Uani 1 1 d U . .
H452 H -0.1142 0.4227 0.0913 0.044 Uiso 1 1 calc R . .
O554 O -0.0232(2) 0.52905(16) 0.13687(9) 0.0197(8) Uani 1 1 d U . .
C556 C -0.0665(3) 0.6053(2) 0.20916(13) 0.0206(12) Uani 1 1 d U . .
H45A H -0.0473 0.6215 0.2373 0.025 Uiso 1 1 calc R . .
H45B H -0.0256 0.6310 0.1978 0.025 Uiso 1 1 calc R . .
O556 O -0.1556(2) 0.61646(17) 0.19576(10) 0.0263(9) Uani 1 1 d U . .
H455 H -0.1898 0.5961 0.2062 0.040 Uiso 1 1 calc R . .
O565 O 0.0735(2) 0.38848(18) 0.31705(9) 0.0277(9) Uani 1 1 d U . .
C561 C 0.1008(3) 0.3249(3) 0.30616(14) 0.0274(12) Uani 1 1 d U . .
H457 H 0.1140 0.3050 0.3290 0.033 Uiso 1 1 calc R . .
C562 C 0.0259(3) 0.2750(3) 0.27389(15) 0.0276(12) Uani 1 1 d U . .
H458 H -0.0275 0.2673 0.2842 0.033 Uiso 1 1 calc R . .
C563 C 0.0018(3) 0.3064(2) 0.23965(14) 0.0209(11) Uani 1 1 d U . .
H459 H 0.0544 0.3141 0.2288 0.025 Uiso 1 1 calc R . .
C564 C -0.0259(3) 0.3745(2) 0.25277(13) 0.0191(11) Uani 1 1 d U . .
H460 H -0.0808 0.3673 0.2621 0.023 Uiso 1 1 calc R . .
C565 C 0.0513(3) 0.4222(2) 0.28562(13) 0.0221(12) Uani 1 1 d U . .
H461 H 0.1044 0.4311 0.2752 0.026 Uiso 1 1 calc R . .
O562 O 0.0522(2) 0.21152(17) 0.26342(11) 0.0318(9) Uani 1 1 d U . .
H462 H 0.1054 0.2180 0.2629 0.048 Uiso 1 1 calc R . .
O563 O -0.0700(2) 0.26050(17) 0.21059(10) 0.0260(9) Uani 1 1 d U . .
H463 H -0.0921 0.2808 0.1944 0.039 Uiso 1 1 calc R . .
O564 O -0.0406(2) 0.40673(16) 0.22095(9) 0.0177(8) Uani 1 1 d U . .
C566 C 0.0275(3) 0.4903(3) 0.30214(14) 0.0257(13) Uani 1 1 d U . .
H46A H 0.0767 0.5159 0.3238 0.031 Uiso 1 1 calc R . .
H46B H 0.0211 0.5165 0.2822 0.031 Uiso 1 1 calc R . .
O566 O -0.0525(3) 0.4834(2) 0.31509(12) 0.0423(11) Uani 1 1 d U . .
H466 H -0.0432 0.5069 0.3373 0.063 Uiso 1 1 calc R . .
O575 O 0.4124(2) 0.36828(16) 0.34885(9) 0.0222(8) Uani 1 1 d U . .
C571 C 0.4491(3) 0.3268(2) 0.32109(13) 0.0186(11) Uani 1 1 d U O .
H468 H 0.5067 0.3179 0.3346 0.022 Uiso 1 1 calc R . .
C572 C 0.3844(3) 0.2596(2) 0.30318(14) 0.0209(11) Uani 1 1 d U . .
H469 H 0.3757 0.2367 0.3241 0.025 Uiso 1 1 calc R O .
C573 C 0.2946(3) 0.2725(2) 0.28299(13) 0.0210(11) Uani 1 1 d U O .
H470 H 0.3019 0.2953 0.2619 0.025 Uiso 1 1 calc R . .
C574 C 0.2591(3) 0.3176(2) 0.31254(13) 0.0183(11) Uani 1 1 d U . .
H471 H 0.2450 0.2927 0.3320 0.022 Uiso 1 1 calc R O .
C575 C 0.3262(3) 0.3828(2) 0.33271(13) 0.0190(11) Uani 1 1 d U O .
H472 H 0.3328 0.4101 0.3135 0.023 Uiso 1 1 calc R . .
O572 O 0.4215(2) 0.21688(16) 0.27656(10) 0.0256(9) Uani 1 1 d U O .
H473 H 0.4651 0.2396 0.2724 0.038 Uiso 1 1 calc R . .
O573 O 0.2328(2) 0.20823(16) 0.26722(9) 0.0228(9) Uani 1 1 d U . .
H474 H 0.1810 0.2147 0.2650 0.034 Uiso 1 1 calc R O .
O574 O 0.1783(2) 0.33392(17) 0.29138(9) 0.0213(8) Uani 1 1 d U O .
C576 C 0.2985(4) 0.4253(2) 0.36584(14) 0.0239(12) Uani 1 1 d U . .
H47A H 0.3446 0.4658 0.3780 0.029 Uiso 1 1 calc R O .
H47B H 0.2430 0.4401 0.3557 0.029 Uiso 1 1 calc R . .
O576 O 0.2857(2) 0.38752(19) 0.39421(10) 0.0308(9) Uani 1 1 d U O .
H477 H 0.3345 0.3810 0.4056 0.046 Uiso 1 1 calc R . .
C851 C 0.3113(6) 0.4803(4) 0.1649(2) 0.107(4) Uani 0.65 1 d PDU P 8
H85C H 0.3740 0.5009 0.1767 0.128 Uiso 0.65 1 calc PR P 8
H85D H 0.2829 0.5126 0.1523 0.128 Uiso 0.65 1 calc PR P 8
C852 C 0.2644(4) 0.4645(4) 0.1964(2) 0.103(4) Uani 0.65 1 d PDU P 8
H852 H 0.2703 0.5068 0.2161 0.123 Uiso 0.65 1 calc PR P 8
C853 C 0.1643(5) 0.4353(4) 0.1778(3) 0.116(5) Uani 0.65 1 d PDU P 8
H85E H 0.1362 0.4685 0.1659 0.140 Uiso 0.65 1 calc PR P 8
H85F H 0.1339 0.4251 0.1976 0.140 Uiso 0.65 1 calc PR P 8
C854 C 0.1566(5) 0.3695(4) 0.1465(2) 0.149(5) Uani 0.65 1 d PDU P 8
H854 H 0.0930 0.3499 0.1342 0.179 Uiso 0.65 1 calc PR P 8
C855 C 0.2053(5) 0.3863(6) 0.1155(2) 0.129(5) Uani 0.65 1 d PDU P 8
H85G H 0.1988 0.3453 0.0953 0.154 Uiso 0.65 1 calc PR P 8
H85H H 0.1786 0.4198 0.1034 0.154 Uiso 0.65 1 calc PR P 8
C856 C 0.3053(5) 0.4144(3) 0.1344(2) 0.101(4) Uani 0.65 1 d PDU P 8
H856 H 0.3363 0.4249 0.1145 0.121 Uiso 0.65 1 calc PR P 8
C857 C 0.3468(5) 0.3609(4) 0.1532(2) 0.097(4) Uani 0.65 1 d PDU P 8
H85I H 0.3392 0.3190 0.1336 0.117 Uiso 0.65 1 calc PR P 8
H85J H 0.4109 0.3776 0.1642 0.117 Uiso 0.65 1 calc PR P 8
C858 C 0.3011(5) 0.3466(4) 0.1853(2) 0.106(4) Uani 0.65 1 d PDU P 8
H858 H 0.3285 0.3133 0.1979 0.127 Uiso 0.65 1 calc PR P 8
C859 C 0.3101(7) 0.4134(4) 0.2158(2) 0.112(5) Uani 0.65 1 d PDU P 8
H85K H 0.2824 0.4039 0.2364 0.134 Uiso 0.65 1 calc PR P 8
H85L H 0.3733 0.4328 0.2273 0.134 Uiso 0.65 1 calc PR P 8
C860 C 0.2016(5) 0.3178(4) 0.1661(3) 0.140(5) Uani 0.65 1 d PDU P 8
H86A H 0.1710 0.3068 0.1857 0.168 Uiso 0.65 1 calc PR P 8
H86B H 0.1959 0.2760 0.1467 0.168 Uiso 0.65 1 calc PR P 8
C861 C 0.3577(5) 0.4481(4) 0.1882(3) 0.112(8) Uiso 0.35 1 d PDU Q 10
H86C H 0.3970 0.4423 0.2117 0.134 Uiso 0.35 1 calc PR Q 10
H86D H 0.3874 0.4863 0.1801 0.134 Uiso 0.35 1 calc PR Q 10
C862 C 0.2682(5) 0.4628(4) 0.1966(2) 0.056(5) Uiso 0.35 1 d PDU Q 10
H862 H 0.2798 0.5044 0.2173 0.067 Uiso 0.35 1 calc PR Q 10
C863 C 0.2212(8) 0.4027(4) 0.2096(2) 0.099(7) Uiso 0.35 1 d PDU Q 10
H86E H 0.2585 0.3972 0.2337 0.119 Uiso 0.35 1 calc PR Q 10
H86F H 0.1642 0.4118 0.2145 0.119 Uiso 0.35 1 calc PR Q 10
C864 C 0.2051(5) 0.3369(4) 0.1778(2) 0.154(8) Uiso 0.35 1 d PDU Q 10
H864 H 0.1759 0.2986 0.1864 0.185 Uiso 0.35 1 calc PR Q 10
C865 C 0.2941(5) 0.3218(4) 0.1688(3) 0.147(9) Uiso 0.35 1 d PDU Q 10
H86G H 0.2826 0.2805 0.1483 0.177 Uiso 0.35 1 calc PR Q 10
H86H H 0.3335 0.3147 0.1919 0.177 Uiso 0.35 1 calc PR Q 10
C866 C 0.3396(6) 0.3826(4) 0.1557(2) 0.156(8) Uiso 0.35 1 d PDU Q 10
H866 H 0.3967 0.3735 0.1501 0.187 Uiso 0.35 1 calc PR Q 10
C867 C 0.2775(5) 0.3924(7) 0.1186(2) 0.168(10) Uiso 0.35 1 d PDU Q 10
C868 C 0.1880(5) 0.4073(4) 0.1273(2) 0.173(8) Uiso 0.35 1 d PDU Q 10
C869 C 0.2066(8) 0.4730(4) 0.1595(2) 0.110(8) Uiso 0.35 1 d PDU Q 10
H86I H 0.2354 0.5111 0.1511 0.132 Uiso 0.35 1 calc PR Q 10
H86J H 0.1503 0.4832 0.1649 0.132 Uiso 0.35 1 calc PR Q 10
C870 C 0.1432(7) 0.3459(5) 0.1402(3) 0.188(10) Uiso 0.35 1 d PDU Q 10
H87A H 0.1327 0.3048 0.1197 0.225 Uiso 0.35 1 calc PR Q 10
H87B H 0.0855 0.3536 0.1450 0.225 Uiso 0.35 1 calc PR Q 10
O615 O 0.7202(3) 0.93134(19) 0.27254(10) 0.0336(8) Uani 1 1 d U S .
C611 C 0.7804(4) 0.9707(3) 0.30733(14) 0.0265(9) Uani 1 1 d U S .
H502 H 0.8417 0.9760 0.3035 0.032 Uiso 1 1 calc R . .
C612 C 0.7558(3) 1.0416(3) 0.31707(14) 0.0242(8) Uani 1 1 d U . .
H503 H 0.7593 1.0635 0.2953 0.029 Uiso 1 1 calc R . .
C613 C 0.6609(3) 1.0340(2) 0.32169(14) 0.0243(9) Uani 1 1 d U . .
H504 H 0.6562 1.0130 0.3437 0.029 Uiso 1 1 calc R . .
C614 C 0.5977(3) 0.9894(3) 0.28440(14) 0.0245(8) Uani 1 1 d U S .
H505 H 0.5992 1.0124 0.2629 0.029 Uiso 1 1 calc R . .
C615 C 0.6277(4) 0.9210(2) 0.27479(12) 0.0360(9) Uani 1 1 d DU . .
H506 H 0.6220 0.8971 0.2956 0.043 Uiso 1 1 calc R R 1
O612 O 0.8184(2) 1.08284(18) 0.35140(10) 0.0291(8) Uani 1 1 d U . .
H507 H 0.8222 1.0622 0.3690 0.044 Uiso 1 1 calc R . .
O613 O 0.6359(2) 1.10017(17) 0.32853(10) 0.0258(7) Uani 1 1 d U . .
H508 H 0.6649 1.1228 0.3501 0.039 Uiso 1 1 calc R . .
O614 O 0.5095(2) 0.97806(16) 0.28924(9) 0.0238(7) Uani 1 1 d U . .
C616 C 0.5659(7) 0.8781(4) 0.23652(19) 0.0344(12) Uani 0.48 1 d PDU S 1
H51A H 0.5885 0.8366 0.2289 0.041 Uiso 0.48 1 calc PR S 1
H51B H 0.5063 0.8651 0.2405 0.041 Uiso 0.48 1 calc PR S 1
O616 O 0.5593(6) 0.9129(4) 0.2061(2) 0.0514(13) Uani 0.48 1 d PDU S 1
H511 H 0.6093 0.9336 0.2068 0.077 Uiso 0.48 1 calc PR S 1
C680 C 0.5984(9) 0.8860(4) 0.2317(2) 0.021(4) Uiso 0.29 1 d PDU S 2
H58A H 0.5334 0.8802 0.2229 0.025 Uiso 0.29 1 calc PR S 2
H58B H 0.6253 0.9148 0.2169 0.025 Uiso 0.29 1 calc PR S 2
O683 O 0.6244(9) 0.8209(5) 0.2244(4) 0.054(4) Uiso 0.29 1 d PDU S 2
H583 H 0.6689 0.8208 0.2414 0.081 Uiso 0.29 1 calc PR S 2
C681 C 0.5736(9) 0.8606(4) 0.2431(4) 0.0210(12) Uiso 0.23 1 d PDU S 3
H58C H 0.5106 0.8566 0.2435 0.025 Uiso 0.23 1 calc PR S 3
H58D H 0.5793 0.8686 0.2180 0.025 Uiso 0.23 1 calc PR S 3
O682 O 0.6017(11) 0.7981(5) 0.2474(5) 0.053(5) Uiso 0.23 1 d PDU S 3
H582 H 0.5832 0.7851 0.2650 0.080 Uiso 0.23 1 calc PR S 3
O625 O 0.3778(2) 0.93854(17) 0.23972(9) 0.0235(7) Uani 1 1 d U . .
C621 C 0.4398(3) 0.9968(2) 0.26266(14) 0.0220(8) Uani 1 1 d U S .
H513 H 0.4668 1.0209 0.2456 0.026 Uiso 1 1 calc R . .
C622 C 0.3945(3) 1.0438(2) 0.28601(14) 0.0233(8) Uani 1 1 d U . .
H514 H 0.3457 1.0554 0.2677 0.028 Uiso 1 1 calc R S .
C623 C 0.3525(3) 1.0080(2) 0.31284(14) 0.0247(9) Uani 1 1 d U S .
H515 H 0.3993 0.9935 0.3307 0.030 Uiso 1 1 calc R . .
C624 C 0.2840(3) 0.9452(2) 0.28740(14) 0.0233(8) Uani 1 1 d U . .
H516 H 0.2342 0.9598 0.2713 0.028 Uiso 1 1 calc R S .
C625 C 0.3290(3) 0.8997(3) 0.26120(14) 0.0251(9) Uani 1 1 d U S .
H517 H 0.3708 0.8784 0.2773 0.030 Uiso 1 1 calc R . .
O622 O 0.4539(2) 1.10627(17) 0.30721(10) 0.0258(7) Uani 1 1 d U S .
H518 H 0.5032 1.0981 0.3167 0.039 Uiso 1 1 calc R . .
O623 O 0.3101(3) 1.05419(18) 0.33474(10) 0.0324(8) Uani 1 1 d U . .
H519 H 0.2554 1.0413 0.3278 0.049 Uiso 1 1 calc R S .
O624 O 0.2501(2) 0.90567(16) 0.31201(9) 0.0230(7) Uani 1 1 d U S .
C626 C 0.2599(4) 0.8442(3) 0.23067(14) 0.0258(9) Uani 1 1 d U . .
H52A H 0.2910 0.8178 0.2141 0.031 Uiso 1 1 calc R S .
H52B H 0.2305 0.8136 0.2438 0.031 Uiso 1 1 calc R . .
O626 O 0.1942(2) 0.86931(17) 0.20714(10) 0.0285(8) Uani 1 1 d U S .
H522 H 0.2117 0.8772 0.1882 0.043 Uiso 1 1 calc R . .
O635 O 0.1196(2) 0.82163(17) 0.29678(9) 0.0253(7) Uani 1 1 d U S .
C631 C 0.1563(3) 0.8918(2) 0.30752(14) 0.0236(8) Uani 1 1 d U . .
H524 H 0.1279 0.9135 0.2873 0.028 Uiso 1 1 calc R S .
C632 C 0.1347(4) 0.9239(2) 0.34692(14) 0.0252(8) Uani 1 1 d U S .
H525 H 0.0692 0.9159 0.3436 0.030 Uiso 1 1 calc R . .
C633 C 0.1761(3) 0.8892(2) 0.37768(13) 0.0204(8) Uani 1 1 d U . .
H526 H 0.2413 0.8951 0.3804 0.024 Uiso 1 1 calc R S .
C634 C 0.1343(3) 0.8134(2) 0.36465(14) 0.0225(8) Uani 1 1 d U S .
H527 H 0.0697 0.8072 0.3635 0.027 Uiso 1 1 calc R . .
C635 C 0.1488(3) 0.7833(2) 0.32470(14) 0.0228(8) Uani 1 1 d U . .
H528 H 0.2128 0.7818 0.3271 0.027 Uiso 1 1 calc R S .
O632 O 0.1680(2) 0.99466(17) 0.35693(10) 0.0264(7) Uani 1 1 d U . .
H529 H 0.2160 1.0023 0.3508 0.040 Uiso 1 1 calc R S .
O633 O 0.1586(2) 0.91747(17) 0.41356(10) 0.0262(7) Uani 1 1 d U S .
H530 H 0.1688 0.9593 0.4175 0.039 Uiso 1 1 calc R . .
O634 O 0.1775(2) 0.77943(16) 0.39254(9) 0.0214(7) Uani 1 1 d U . .
C636 C 0.0930(3) 0.7108(3) 0.30816(15) 0.0251(9) Uani 1 1 d U S .
H53A H 0.1033 0.6921 0.2829 0.030 Uiso 1 1 calc R . .
H53B H 0.1113 0.6815 0.3255 0.030 Uiso 1 1 calc R . .
O636 O 0.0001(2) 0.71286(17) 0.30424(10) 0.0258(7) Uani 1 1 d U . .
H533 H -0.0210 0.6871 0.3164 0.039 Uiso 1 1 calc R S .
O645 O 0.1390(2) 0.67000(18) 0.40146(10) 0.0299(7) Uani 1 1 d U . .
C641 C 0.1237(4) 0.7371(2) 0.40967(14) 0.0253(8) Uani 1 1 d U S .
H535 H 0.0599 0.7372 0.3990 0.030 Uiso 1 1 calc R . .
C642 C 0.1481(3) 0.7667(2) 0.45357(14) 0.0236(8) Uani 1 1 d U . .
H536 H 0.1125 0.7364 0.4653 0.028 Uiso 1 1 calc R S .
C643 C 0.2467(3) 0.7664(2) 0.46988(14) 0.0210(8) Uani 1 1 d U S .
H537 H 0.2836 0.7960 0.4583 0.025 Uiso 1 1 calc R . .
C644 C 0.2636(3) 0.6944(2) 0.45950(14) 0.0245(8) Uani 1 1 d U . .
H538 H 0.2339 0.6661 0.4741 0.029 Uiso 1 1 calc R S .
C645 C 0.2306(4) 0.6628(2) 0.41648(15) 0.0350(9) Uani 1 1 d DU S .
H539 H 0.2700 0.6844 0.4024 0.042 Uiso 1 1 calc R T 2
O642 O 0.1259(2) 0.83199(17) 0.46254(10) 0.0269(7) Uani 1 1 d U S .
H540 H 0.1569 0.8588 0.4540 0.040 Uiso 1 1 calc R . .
O643 O 0.2719(2) 0.78987(18) 0.51064(10) 0.0268(8) Uani 1 1 d U . .
H541 H 0.2684 0.8304 0.5165 0.040 Uiso 1 1 calc R S .
O644 O 0.3588(2) 0.69695(16) 0.47017(9) 0.0205(7) Uani 1 1 d U S .
C646 C 0.2294(4) 0.5855(2) 0.40797(17) 0.0354(10) Uani 0.851(5) 1 d PDU S 2
H54C H 0.2027 0.5664 0.3804 0.043 Uiso 0.851(5) 1 calc PR S 2
H54D H 0.2911 0.5783 0.4133 0.043 Uiso 0.851(5) 1 calc PR S 2
O646 O 0.1821(4) 0.5495(2) 0.42963(14) 0.0543(11) Uani 0.851(5) 1 d PDU S 2
H544 H 0.1289 0.5530 0.4242 0.081 Uiso 0.851(5) 1 calc PR S 2
C683 C 0.2576(12) 0.5986(6) 0.3971(3) 0.0537(7) Uani 0.149(5) 1 d PDU S 3
H58E H 0.3199 0.5992 0.4095 0.064 Uiso 0.149(5) 1 calc PR S 3
H58F H 0.2211 0.5595 0.4017 0.064 Uiso 0.149(5) 1 calc PR S 3
O684 O 0.2487(17) 0.5897(12) 0.3565(3) 0.0543(7) Uani 0.149(5) 1 d PDU S 3
H584 H 0.2513 0.5501 0.3470 0.081 Uiso 0.149(5) 1 calc PR S 3
O655 O 0.4329(2) 0.60479(15) 0.47446(9) 0.0174(6) Uani 1 1 d U S .
C651 C 0.3927(3) 0.6545(2) 0.49414(13) 0.0209(8) Uani 1 1 d U . .
H546 H 0.3435 0.6316 0.5031 0.025 Uiso 1 1 calc R S .
C652 C 0.4627(3) 0.7005(2) 0.52922(13) 0.0194(8) Uani 1 1 d U S .
H547 H 0.4872 0.6714 0.5460 0.023 Uiso 1 1 calc R . .
C653 C 0.5387(3) 0.7358(2) 0.51617(13) 0.0182(8) Uani 1 1 d U . .
H548 H 0.5158 0.7643 0.4987 0.022 Uiso 1 1 calc R S .
C654 C 0.5795(3) 0.6806(2) 0.49428(13) 0.0163(8) Uani 1 1 d U S .
H549 H 0.6062 0.6540 0.5122 0.020 Uiso 1 1 calc R . .
C655 C 0.5072(3) 0.6333(2) 0.46027(12) 0.0147(8) Uani 1 1 d U . .
H550 H 0.4852 0.6594 0.4413 0.018 Uiso 1 1 calc R S .
O652 O 0.4213(2) 0.74804(17) 0.55149(10) 0.0249(7) Uani 1 1 d U . .
H551 H 0.3900 0.7663 0.5368 0.037 Uiso 1 1 calc R S .
O653 O 0.6057(2) 0.77704(16) 0.54886(9) 0.0198(7) Uani 1 1 d U S .
H552 H 0.5814 0.7939 0.5656 0.030 Uiso 1 1 calc R . .
O654 O 0.6472(2) 0.71420(15) 0.47950(8) 0.0155(6) Uani 1 1 d U . .
C656 C 0.5413(3) 0.5737(2) 0.44022(13) 0.0178(8) Uani 1 1 d U S .
H55A H 0.4931 0.5453 0.4190 0.021 Uiso 1 1 calc R . .
H55B H 0.5897 0.5904 0.4292 0.021 Uiso 1 1 calc R . .
O656 O 0.5736(2) 0.53322(15) 0.46693(9) 0.0190(7) Uani 1 1 d U . .
H555 H 0.6288 0.5418 0.4732 0.029 Uiso 1 1 calc R S .
O665 O 0.7501(2) 0.66540(15) 0.44933(9) 0.0194(7) Uani 1 1 d U . .
C661 C 0.7321(3) 0.6923(2) 0.48522(13) 0.0168(8) Uani 1 1 d U S .
H557 H 0.7305 0.6568 0.5002 0.020 Uiso 1 1 calc R . .
C662 C 0.8045(3) 0.7538(2) 0.50877(12) 0.0158(8) Uani 1 1 d U . .
H558 H 0.8620 0.7383 0.5149 0.019 Uiso 1 1 calc R S .
C663 C 0.8147(3) 0.8073(2) 0.48572(13) 0.0187(8) Uani 1 1 d U S .
H559 H 0.7586 0.8251 0.4805 0.022 Uiso 1 1 calc R . .
C664 C 0.8332(3) 0.7740(2) 0.44710(13) 0.0182(8) Uani 1 1 d U . .
H560 H 0.8906 0.7581 0.4522 0.022 Uiso 1 1 calc R S .
C665 C 0.7576(3) 0.7136(2) 0.42482(13) 0.0190(8) Uani 1 1 d U S .
H561 H 0.7008 0.7302 0.4191 0.023 Uiso 1 1 calc R . .
O662 O 0.7830(2) 0.78086(16) 0.54447(9) 0.0180(7) Uani 1 1 d U S .
H562 H 0.7808 0.7515 0.5572 0.027 Uiso 1 1 calc R . .
O663 O 0.8877(2) 0.86254(16) 0.50499(9) 0.0219(7) Uani 1 1 d U . .
H563 H 0.8853 0.8759 0.5277 0.033 Uiso 1 1 calc R S .
O664 O 0.8381(2) 0.82352(15) 0.42424(8) 0.0169(6) Uani 1 1 d U S .
C666 C 0.7735(3) 0.6760(3) 0.38706(14) 0.0240(9) Uani 1 1 d U . .
H56A H 0.7273 0.6352 0.3763 0.029 Uiso 1 1 calc R S .
H56B H 0.7681 0.7049 0.3685 0.029 Uiso 1 1 calc R . .
O666 O 0.8589(2) 0.65716(18) 0.39202(10) 0.0313(8) Uani 1 1 d U S .
H566 H 0.8696 0.6421 0.4117 0.047 Uiso 1 1 calc R . .
O675 O 0.8999(2) 0.80938(15) 0.36996(9) 0.0188(7) Uani 1 1 d U S .
C671 C 0.9166(3) 0.8361(2) 0.41080(13) 0.0158(8) Uani 1 1 d U . .
H568 H 0.9633 0.8153 0.4245 0.019 Uiso 1 1 calc R S .
C672 C 0.9484(3) 0.9142(2) 0.42041(13) 0.0168(8) Uani 1 1 d U S .
H569 H 1.0023 0.9240 0.4106 0.020 Uiso 1 1 calc R . .
C673 C 0.8764(3) 0.9455(2) 0.39977(13) 0.0181(8) Uani 1 1 d U . .
H570 H 0.8223 0.9369 0.4095 0.022 Uiso 1 1 calc R S .
C674 C 0.8542(3) 0.9149(2) 0.35611(13) 0.0193(8) Uani 1 1 d U S .
H571 H 0.9053 0.9297 0.3456 0.023 Uiso 1 1 calc R . .
C675 C 0.8322(3) 0.8367(2) 0.34687(13) 0.0194(8) Uani 1 1 d U . .
H572 H 0.7743 0.8225 0.3527 0.023 Uiso 1 1 calc R S .
O672 O 0.9718(2) 0.93985(16) 0.46132(9) 0.0213(7) Uani 1 1 d U . .
H573 H 0.9431 0.9144 0.4715 0.032 Uiso 1 1 calc R S .
O673 O 0.9067(2) 1.01810(16) 0.40623(9) 0.0247(7) Uani 1 1 d U S .
H574 H 0.8660 1.0351 0.3955 0.037 Uiso 1 1 calc R . .
O674 O 0.7777(2) 0.93973(17) 0.33862(9) 0.0241(7) Uani 1 1 d U . .
C676 C 0.8267(3) 0.8034(3) 0.30478(14) 0.0245(9) Uani 1 1 d U S .
H57A H 0.8120 0.7541 0.3009 0.029 Uiso 1 1 calc R . .
H57B H 0.7791 0.8176 0.2877 0.029 Uiso 1 1 calc R . .
O676 O 0.9108(3) 0.82193(19) 0.29486(10) 0.0329(8) Uani 1 1 d U . .
H577 H 0.9456 0.7975 0.3023 0.049 Uiso 1 1 calc R S .
C891 C 0.4286(5) 0.9569(7) 0.4426(2) 0.244(7) Uani 0.45 1 d PDU U 13
H89C H 0.3943 0.9145 0.4446 0.293 Uiso 0.45 1 calc PR U 13
H89D H 0.3866 0.9834 0.4315 0.293 Uiso 0.45 1 calc PR U 13
C892 C 0.4922(5) 0.9414(4) 0.4161(2) 0.225(6) Uani 0.45 1 d PDU U 13
H892 H 0.4568 0.9155 0.3902 0.271 Uiso 0.45 1 calc PR U 13
C893 C 0.5453(8) 1.0084(5) 0.4123(2) 0.229(7) Uani 0.45 1 d PDU U 13
H89E H 0.5850 0.9987 0.3952 0.274 Uiso 0.45 1 calc PR U 13
H89F H 0.5041 1.0353 0.4011 0.274 Uiso 0.45 1 calc PR U 13
C894 C 0.6009(5) 1.0488(4) 0.4528(2) 0.231(6) Uani 0.45 1 d PDU U 13
H894 H 0.6346 1.0918 0.4505 0.277 Uiso 0.45 1 calc PR U 13
C895 C 0.5372(6) 1.0643(4) 0.4796(3) 0.224(7) Uani 0.45 1 d PDU U 13
H89G H 0.5720 1.0903 0.5052 0.268 Uiso 0.45 1 calc PR U 13
H89H H 0.4960 1.0916 0.4688 0.268 Uiso 0.45 1 calc PR U 13
C896 C 0.4838(5) 0.9974(4) 0.4834(2) 0.238(6) Uani 0.45 1 d PDU U 13
H896 H 0.4434 1.0075 0.5005 0.285 Uiso 0.45 1 calc PR U 13
C897 C 0.5490(5) 0.9543(5) 0.5002(2) 0.221(7) Uani 0.45 1 d PDU U 13
H89I H 0.5152 0.9116 0.5022 0.265 Uiso 0.45 1 calc PR U 13
H89J H 0.5831 0.9787 0.5263 0.265 Uiso 0.45 1 calc PR U 13
C898 C 0.6136(6) 0.9395(4) 0.4740(2) 0.232(6) Uani 0.45 1 d PDU U 13
H898 H 0.6554 0.9123 0.4851 0.279 Uiso 0.45 1 calc PR U 13
C899 C 0.5595(7) 0.8996(5) 0.4330(3) 0.237(7) Uani 0.45 1 d PDU U 13
H89K H 0.6000 0.8910 0.4161 0.285 Uiso 0.45 1 calc PR U 13
H89L H 0.5274 0.8559 0.4345 0.285 Uiso 0.45 1 calc PR U 13
C900 C 0.6670(6) 1.0068(4) 0.4706(4) 0.228(7) Uani 0.45 1 d PDU U 13
H90A H 0.7081 0.9973 0.4541 0.273 Uiso 0.45 1 calc PR U 13
H90B H 0.7021 1.0325 0.4962 0.273 Uiso 0.45 1 calc PR U 13
C901 C 0.5127(5) 1.0178(6) 0.5075(2) 0.174(7) Uani 0.45 1 d PDU V 14
H90C H 0.4969 1.0623 0.5147 0.209 Uiso 0.45 1 calc PR V 14
H90D H 0.5044 0.9931 0.5274 0.209 Uiso 0.45 1 calc PR V 14
C902 C 0.6110(5) 1.0265(4) 0.5051(2) 0.167(6) Uani 0.45 1 d PDU V 14
H902 H 0.6498 1.0523 0.5304 0.200 Uiso 0.45 1 calc PR V 14
C903 C 0.6364(7) 0.9561(4) 0.4948(3) 0.182(7) Uani 0.45 1 d PDU V 14
H90E H 0.6286 0.9313 0.5147 0.218 Uiso 0.45 1 calc PR V 14
H90F H 0.6990 0.9613 0.4937 0.218 Uiso 0.45 1 calc PR V 14
C904 C 0.5758(5) 0.9161(4) 0.4550(2) 0.187(6) Uani 0.45 1 d PDU V 14
H904 H 0.5915 0.8709 0.4483 0.224 Uiso 0.45 1 calc PR V 14
C905 C 0.4769(5) 0.9079(4) 0.4574(4) 0.182(7) Uani 0.45 1 d PDU V 14
H90G H 0.4382 0.8820 0.4325 0.219 Uiso 0.45 1 calc PR V 14
H90H H 0.4682 0.8828 0.4771 0.219 Uiso 0.45 1 calc PR V 14
C906 C 0.4511(6) 0.9783(4) 0.4678(2) 0.189(6) Uani 0.45 1 d PDU V 14
H906 H 0.3880 0.9728 0.4694 0.227 Uiso 0.45 1 calc PR V 14
C907 C 0.4646(5) 1.0178(5) 0.4365(3) 0.170(7) Uani 0.45 1 d PDU V 14
H90I H 0.4255 0.9933 0.4114 0.204 Uiso 0.45 1 calc PR V 14
H90J H 0.4490 1.0626 0.4431 0.204 Uiso 0.45 1 calc PR V 14
C908 C 0.5631(5) 1.0258(4) 0.4339(2) 0.170(6) Uani 0.45 1 d PDU V 14
H908 H 0.5716 1.0509 0.4139 0.204 Uiso 0.45 1 calc PR V 14
C909 C 0.6244(8) 1.0652(5) 0.4736(2) 0.184(7) Uani 0.45 1 d PDU V 14
H90K H 0.6868 1.0706 0.4721 0.221 Uiso 0.45 1 calc PR V 14
H90L H 0.6101 1.1104 0.4804 0.221 Uiso 0.45 1 calc PR V 14
C910 C 0.5880(8) 0.9551(4) 0.4233(3) 0.167(7) Uani 0.45 1 d PDU V 14
H91A H 0.6500 0.9602 0.4213 0.200 Uiso 0.45 1 calc PR V 14
H91B H 0.5497 0.9296 0.3983 0.200 Uiso 0.45 1 calc PR V 14
C911 C 0.4873(4) 0.6420(5) 0.3505(2) 0.133(5) Uani 0.55 1 d PDU W 15
H91C H 0.4792 0.5929 0.3476 0.159 Uiso 0.55 1 calc PR W 15
H91D H 0.5300 0.6636 0.3752 0.159 Uiso 0.55 1 calc PR W 15
C912 C 0.5250(5) 0.6612(4) 0.3169(2) 0.117(4) Uani 0.55 1 d PDU W 15
H912 H 0.5817 0.6448 0.3168 0.140 Uiso 0.55 1 calc PR W 15
C913 C 0.4542(4) 0.6258(5) 0.2788(2) 0.115(5) Uani 0.55 1 d PDU W 15
H91E H 0.4766 0.6352 0.2567 0.137 Uiso 0.55 1 calc PR W 15
H91F H 0.4441 0.5767 0.2763 0.137 Uiso 0.55 1 calc PR W 15
C914 C 0.3649(5) 0.6509(3) 0.2780(2) 0.141(5) Uani 0.55 1 d PDU W 15
H914 H 0.3215 0.6291 0.2531 0.169 Uiso 0.55 1 calc PR W 15
C915 C 0.3274(6) 0.6334(6) 0.3118(2) 0.157(6) Uani 0.55 1 d PDU W 15
H91G H 0.3129 0.5842 0.3081 0.189 Uiso 0.55 1 calc PR W 15
H91H H 0.2726 0.6515 0.3122 0.189 Uiso 0.55 1 calc PR W 15
C916 C 0.3980(5) 0.6646(4) 0.3506(2) 0.144(5) Uani 0.55 1 d PDU W 15
H916 H 0.3753 0.6525 0.3723 0.173 Uiso 0.55 1 calc PR W 15
C917 C 0.4125(7) 0.7431(4) 0.3549(2) 0.158(6) Uani 0.55 1 d PDU W 15
H91I H 0.3556 0.7583 0.3546 0.190 Uiso 0.55 1 calc PR W 15
H91J H 0.4541 0.7657 0.3798 0.190 Uiso 0.55 1 calc PR W 15
C918 C 0.4499(5) 0.7625(4) 0.3219(2) 0.155(5) Uani 0.55 1 d PDU W 15
H918 H 0.4591 0.8123 0.3253 0.186 Uiso 0.55 1 calc PR W 15
C919 C 0.5411(5) 0.7388(4) 0.3222(4) 0.122(5) Uani 0.55 1 d PDU W 15
H91K H 0.5650 0.7514 0.3012 0.146 Uiso 0.55 1 calc PR W 15
H91L H 0.5843 0.7605 0.3467 0.146 Uiso 0.55 1 calc PR W 15
C920 C 0.3852(8) 0.7286(4) 0.2821(3) 0.151(6) Uani 0.55 1 d PDU W 15
H92A H 0.4123 0.7388 0.2613 0.181 Uiso 0.55 1 calc PR W 15
H92B H 0.3297 0.7463 0.2799 0.181 Uiso 0.55 1 calc PR W 15
C921 C 0.4069(5) 0.7131(7) 0.3651(2) 0.164(7) Uani 0.40 1 d PDU X 16
H92C H 0.3911 0.7553 0.3771 0.196 Uiso 0.40 1 calc PR X 16
H92D H 0.4034 0.6816 0.3821 0.196 Uiso 0.40 1 calc PR X 16
C922 C 0.3407(6) 0.6818(4) 0.3251(2) 0.130(5) Uani 0.40 1 d PDU X 16
H922 H 0.2791 0.6732 0.3284 0.156 Uiso 0.40 1 calc PR X 16
C923 C 0.3476(5) 0.7316(5) 0.2984(3) 0.129(6) Uani 0.40 1 d PDU X 16
H92E H 0.3321 0.7743 0.3099 0.155 Uiso 0.40 1 calc PR X 16
H92F H 0.3052 0.7125 0.2733 0.155 Uiso 0.40 1 calc PR X 16
C924 C 0.4437(5) 0.7452(4) 0.2926(2) 0.141(5) Uani 0.40 1 d PDU X 16
H924 H 0.4474 0.7765 0.2752 0.169 Uiso 0.40 1 calc PR X 16
C925 C 0.5093(8) 0.7770(4) 0.3328(2) 0.179(7) Uani 0.40 1 d PDU X 16
H92G H 0.5704 0.7863 0.3298 0.215 Uiso 0.40 1 calc PR X 16
H92H H 0.4942 0.8199 0.3443 0.215 Uiso 0.40 1 calc PR X 16
C926 C 0.5028(5) 0.7273(4) 0.3597(3) 0.164(6) Uani 0.40 1 d PDU X 16
H926 H 0.5448 0.7474 0.3852 0.196 Uiso 0.40 1 calc PR X 16
C927 C 0.5275(6) 0.6600(5) 0.3416(3) 0.173(7) Uani 0.40 1 d PDU X 16
H92I H 0.5250 0.6289 0.3589 0.208 Uiso 0.40 1 calc PR X 16
H92J H 0.5885 0.6685 0.3384 0.208 Uiso 0.40 1 calc PR X 16
C928 C 0.4616(5) 0.6273(4) 0.3017(2) 0.154(6) Uani 0.40 1 d PDU X 16
H928 H 0.4775 0.5842 0.2901 0.185 Uiso 0.40 1 calc PR X 16
C929 C 0.3659(5) 0.6139(4) 0.3075(4) 0.142(6) Uani 0.40 1 d PDU X 16
H92K H 0.3625 0.5830 0.3248 0.171 Uiso 0.40 1 calc PR X 16
H92L H 0.3237 0.5925 0.2826 0.171 Uiso 0.40 1 calc PR X 16
C930 C 0.4693(8) 0.6779(4) 0.2754(3) 0.113(5) Uani 0.40 1 d PDU X 16
H93A H 0.5307 0.6867 0.2726 0.136 Uiso 0.40 1 calc PR X 16
H93B H 0.4299 0.6581 0.2497 0.136 Uiso 0.40 1 calc PR X 16
O1W O 0.8393(3) 0.7222(2) 0.16221(12) 0.0501(12) Uani 1 1 d DU Y 17
H1X H 0.7927(12) 0.6928(12) 0.1399(5) 0.075 Uiso 1 1 d D Z 17
H1Y H 0.854(2) 0.6954(7) 0.1819(4) 0.075 Uiso 1 1 d D A 17
O2W O 0.7920(3) 0.6744(2) 0.08357(14) 0.0633(15) Uani 1 1 d DU B 17
H2X H 0.7352(6) 0.6919(10) 0.079(2) 0.095 Uiso 1 1 d D C 17
H2Y H 0.8422(8) 0.7134(8) 0.090(2) 0.095 Uiso 1 1 d D D 17
O3W O 0.3334(3) 0.3587(2) 0.85573(14) 0.0677(15) Uani 1 1 d DU E 17
H3X H 0.3859(11) 0.3839(11) 0.8767(7) 0.102 Uiso 1 1 d D F 17
H3Y H 0.3393(19) 0.3104(5) 0.8491(14) 0.102 Uiso 1 1 d D G 17
O4W O 0.3690(3) 0.5034(2) 0.85809(13) 0.0621(14) Uani 1 1 d DU H 17
H4X H 0.3811(19) 0.5494(6) 0.8756(7) 0.093 Uiso 1 1 d D I 17
H4Y H 0.4176(7) 0.5012(19) 0.8444(5) 0.093 Uiso 1 1 d D J 17
O5W O 0.3108(3) 0.5702(2) 0.96006(14) 0.0733(17) Uani 1 1 d DU K 17
H5X H 0.3357(10) 0.5473(12) 0.9390(4) 0.110 Uiso 1 1 d D L 17
H5Y H 0.2890(16) 0.5349(8) 0.9731(5) 0.110 Uiso 1 1 d D M 17
O6W O 0.9948(3) 0.8323(3) 0.18794(14) 0.0817(18) Uani 1 1 d DU N 17
H6X H 0.992(2) 0.819(3) 0.1600(3) 0.123 Uiso 1 1 d D O 17
H6Y H 1.0550(8) 0.8582(18) 0.2022(8) 0.123 Uiso 1 1 d D P 17
O7W O 0.7049(3) 0.3963(2) 0.03070(15) 0.0747(16) Uani 1 1 d DU Q 17
H7X H 0.732(2) 0.4150(16) 0.0585(3) 0.112 Uiso 1 1 d D R 17
H7Y H 0.7403(9) 0.3646(10) 0.0196(8) 0.112 Uiso 1 1 d D S 17
O8W O 0.7318(4) 0.8056(3) 0.07406(15) 0.100(2) Uani 1 1 d DU T 17
H8X H 0.6767(7) 0.8253(10) 0.0689(15) 0.150 Uiso 1 1 d D U 17
H8Y H 0.7787(11) 0.8409(11) 0.0932(9) 0.150 Uiso 1 1 d D V 17
O9W O 0.9376(3) 0.9021(2) 0.24669(13) 0.0646(15) Uani 1 1 d DU W 17
H9X H 0.942(3) 0.9519(4) 0.2532(14) 0.097 Uiso 1 1 d D X 17
H9Y H 0.8843(10) 0.8816(16) 0.2252(6) 0.097 Uiso 1 1 d D Y 17
O10W O 0.8891(2) 0.60805(17) 0.31944(9) 0.0260(9) Uani 1 1 d DU Z 17
H10X H 0.8328(8) 0.5740(9) 0.3115(8) 0.039 Uiso 1 1 d D A 17
H10Y H 0.901(2) 0.6281(15) 0.3474(3) 0.039 Uiso 1 1 d D B 17
O11W O 0.6276(4) 0.1561(2) 0.26393(13) 0.0643(15) Uani 1 1 d DU C 17
H11X H 0.641(5) 0.2062(4) 0.2732(8) 0.096 Uiso 1 1 d D D 17
H11Y H 0.641(4) 0.1359(7) 0.2867(4) 0.096 Uiso 1 1 d D E 17
O12W O -0.0005(4) 0.4972(3) 0.39833(16) 0.101(2) Uani 1 1 d DU F 17
H12X H 0.034(2) 0.5044(16) 0.4255(4) 0.152 Uiso 1 1 d D G 17
H12Y H -0.016(5) 0.4476(5) 0.3868(10) 0.152 Uiso 1 1 d D H 17
O13W O 0.2596(3) 0.5595(2) 0.57177(12) 0.0624(14) Uani 1 1 d DU I 17
H13X H 0.225(2) 0.5440(19) 0.5445(3) 0.094 Uiso 1 1 d D J 17
H13Y H 0.2352(15) 0.5307(10) 0.5874(5) 0.094 Uiso 1 1 d D K 17
O14W O 0.7238(2) 0.5058(2) 0.44253(11) 0.0436(11) Uani 1 1 d DU L 17
H14X H 0.7487(15) 0.512(2) 0.4708(3) 0.065 Uiso 1 1 d D M 17
H14Y H 0.6598(6) 0.5084(19) 0.4379(9) 0.065 Uiso 1 1 d D N 17
O15W O 0.9443(3) 0.81982(18) 0.59713(11) 0.0408(11) Uani 1 1 d DU O 17
H15X H 0.9476(15) 0.8685(5) 0.6087(11) 0.061 Uiso 1 1 d D P 17
H15Y H 1.0023(6) 0.8150(14) 0.5909(8) 0.061 Uiso 1 1 d D Q 17
O16W O 0.0896(4) 0.9315(2) 0.63675(16) 0.095(2) Uani 1 1 d DU R 17
H16X H 0.0953(17) 0.9168(15) 0.6099(3) 0.143 Uiso 1 1 d D S 17
H16Y H 0.075(3) 0.8911(7) 0.6471(6) 0.143 Uiso 1 1 d D T 17
O17W O 0.0833(3) 0.9159(2) 0.55735(14) 0.0739(16) Uani 1 1 d DU U 17
H17X H 0.078(3) 0.9625(5) 0.5545(7) 0.111 Uiso 1 1 d D V 17
H17Y H 0.088(4) 0.9135(12) 0.5847(3) 0.111 Uiso 1 1 d D W 17
O18W O 0.9951(4) 0.6437(3) 0.51303(14) 0.0866(19) Uani 1 1 d DU X 17
H18X H 1.005(3) 0.6883(7) 0.5317(6) 0.130 Uiso 1 1 d D Y 17
H18Y H 1.0161(14) 0.6533(15) 0.4902(4) 0.130 Uiso 1 1 d D Z 17
O19W O 0.8925(3) 0.5726(2) 0.43915(13) 0.0653(14) Uani 1 1 d DU A 17
H19X H 0.920(3) 0.6186(6) 0.4554(7) 0.098 Uiso 1 1 d D B 17
H19Y H 0.890(4) 0.5402(6) 0.4560(4) 0.098 Uiso 1 1 d D C 17
O20W O 0.0310(3) 0.0580(2) 0.36239(12) 0.0524(13) Uani 1 1 d DU D 17
H20X H 0.015(2) 0.0315(13) 0.3353(3) 0.079 Uiso 1 1 d D E 17
H20Y H -0.0117(9) 0.0416(16) 0.3766(4) 0.079 Uiso 1 1 d D F 17
O21W O 0.3506(2) 0.72565(19) 0.69667(11) 0.0386(11) Uani 1 1 d DU G 17
H21X H 0.3329(19) 0.6989(13) 0.6695(3) 0.058 Uiso 1 1 d D H 17
H21Y H 0.4164(6) 0.737(3) 0.7052(10) 0.058 Uiso 1 1 d D I 17
O22W O 0.4777(3) 0.7994(2) 0.65031(13) 0.0759(16) Uani 1 1 d DU J 17
H22X H 0.4836(13) 0.7607(8) 0.6306(6) 0.114 Uiso 1 1 d D K 17
H22Y H 0.4232(8) 0.8166(9) 0.6407(10) 0.114 Uiso 1 1 d D L 17
O23W O 0.1548(4) 0.3789(3) 0.49071(15) 0.0839(18) Uani 1 1 d DU M 17
H23X H 0.1794(11) 0.3605(16) 0.4686(4) 0.126 Uiso 1 1 d D N 17
H23Y H 0.164(3) 0.3499(7) 0.5096(4) 0.126 Uiso 1 1 d D O 17
O24W O 0.2123(2) 0.27033(17) 0.65481(9) 0.0232(9) Uani 1 1 d DU P 17
H24X H 0.1492(6) 0.255(2) 0.6405(6) 0.035 Uiso 1 1 d D Q 17
H24Y H 0.2178(19) 0.2963(12) 0.6813(3) 0.035 Uiso 1 1 d D R 17
O25W O 0.4361(3) 0.0053(2) 0.74143(11) 0.0493(13) Uani 1 1 d DU S 17
H25X H 0.422(2) 0.0429(6) 0.7293(5) 0.074 Uiso 1 1 d D T 17
H25Y H 0.451(4) 0.0210(16) 0.7699(2) 0.074 Uiso 1 1 d D U 17
O26W O 0.2092(3) 0.8466(2) 0.65633(13) 0.0538(13) Uani 1 1 d DU V 17
H26X H 0.2109(19) 0.8922(5) 0.6509(7) 0.081 Uiso 1 1 d D W 17
H26Y H 0.2697(7) 0.8432(13) 0.6702(10) 0.081 Uiso 1 1 d D X 17
O27W O 0.3536(3) 0.8713(2) 0.71748(12) 0.0503(12) Uani 1 1 d DU Y 17
H27X H 0.3785(10) 0.8734(15) 0.6946(3) 0.075 Uiso 1 1 d D Z 17
H27Y H 0.3433(15) 0.9171(6) 0.7283(8) 0.075 Uiso 1 1 d D A 17
O28W O 0.4703(3) 0.8988(2) 0.97481(14) 0.0666(16) Uani 1 1 d DU B 17
H28X H 0.4956(10) 0.8695(9) 0.9565(5) 0.100 Uiso 1 1 d D C 17
H28Y H 0.4563(18) 0.9385(6) 0.9644(6) 0.100 Uiso 1 1 d D D 17
O29W O 0.6421(3) 0.9603(2) 1.01089(12) 0.0495(13) Uani 1 1 d DU B 17
H29X H 0.645(2) 0.9880(7) 0.9913(4) 0.074 Uiso 1 1 d D E 17
H29Y H 0.6102(9) 0.9813(13) 1.0296(4) 0.074 Uiso 1 1 d D F 17
O30W O 0.0545(2) 0.17579(15) 0.77928(9) 0.0219(8) Uani 1 1 d DU G 17
H30X H 0.1036(9) 0.2153(6) 0.7864(11) 0.033 Uiso 1 1 d D H 17
H30Y H 0.0755(15) 0.1385(6) 0.7898(7) 0.033 Uiso 1 1 d D I 17
O31W O 0.3612(3) 0.1894(3) 0.78207(12) 0.0594(14) Uani 1 1 d DU J 17
H31X H 0.4030(8) 0.176(2) 0.7660(4) 0.089 Uiso 1 1 d D K 17
H31Y H 0.3944(17) 0.201(3) 0.8097(3) 0.089 Uiso 1 1 d D L 17
O32W O 0.8144(4) 0.4718(3) 0.98703(15) 0.090(2) Uani 1 1 d DU M 17
H32X H 0.8571(14) 0.4786(16) 1.0125(4) 0.136 Uiso 1 1 d D N 17
H32Y H 0.804(4) 0.4235(6) 0.9734(8) 0.136 Uiso 1 1 d D O 17
O33W O 0.6139(3) 0.1507(2) 0.81757(13) 0.0601(13) Uani 1 1 d DU P 17
H33X H 0.5727(16) 0.1189(14) 0.7948(4) 0.090 Uiso 1 1 d D Q 17
H33Y H 0.6022(19) 0.1403(16) 0.8417(3) 0.090 Uiso 1 1 d D R 17
O34W O 0.2288(3) 0.2623(2) 0.78818(12) 0.0475(12) Uani 1 1 d DU S 17
H34X H 0.220(2) 0.2264(9) 0.7645(4) 0.071 Uiso 1 1 d D T 17
H34Y H 0.2855(8) 0.2620(17) 0.8065(5) 0.071 Uiso 1 1 d D U 17
O35W O 0.4764(2) 0.04636(18) 0.82183(10) 0.0359(10) Uani 1 1 d DU V 17
H35X H 0.5412(6) 0.0648(13) 0.8308(10) 0.054 Uiso 1 1 d D W 17
H35Y H 0.4621(17) 0.0116(7) 0.8363(5) 0.054 Uiso 1 1 d D X 17
O36W O 0.4211(2) 0.16196(19) 0.85484(11) 0.0406(11) Uani 1 1 d DU Y 17
H36X H 0.4790(8) 0.1905(9) 0.8699(10) 0.061 Uiso 1 1 d D Z 17
H36Y H 0.417(2) 0.1161(5) 0.8599(7) 0.061 Uiso 1 1 d D A 17
O37W O 0.5979(3) 0.2198(2) 0.89915(15) 0.0745(17) Uani 1 1 d DU B 17
H37X H 0.5672(9) 0.2585(7) 0.9043(10) 0.112 Uiso 1 1 d D C 17
H37Y H 0.6428(11) 0.2200(15) 0.9229(5) 0.112 Uiso 1 1 d D D 17
O38W O 0.2146(4) 0.7793(3) 0.58627(13) 0.0794(17) Uani 1 1 d DU E 17
H38X H 0.1730(16) 0.7398(10) 0.5680(6) 0.119 Uiso 1 1 d D F 17
H38Y H 0.226(4) 0.7709(12) 0.6126(3) 0.119 Uiso 1 1 d D G 17
O41W O 0.1204(3) 0.3353(3) 0.41020(16) 0.0663(18) Uani 0.85 1 d PDU H 17
H41X H 0.1742(7) 0.3496(18) 0.4012(5) 0.099 Uiso 0.85 1 d PD I 17
H41Y H 0.1197(16) 0.3690(11) 0.4337(5) 0.099 Uiso 0.85 1 d PD J 17
O42W O 0.7051(4) 0.5419(3) 0.05114(16) 0.0720(19) Uani 0.85 1 d PDU K 17
H42X H 0.7309(18) 0.5297(10) 0.0756(4) 0.108 Uiso 0.85 1 d PD L 17
H42Y H 0.6762(11) 0.5815(7) 0.0569(10) 0.108 Uiso 0.85 1 d PD M 17
O43W O 0.4632(4) 0.6789(3) 0.98484(18) 0.069(2) Uani 0.75 1 d PDU . 17
H43X H 0.4403(12) 0.7033(10) 1.0059(5) 0.103 Uiso 0.75 1 d PD N 17
H43Y H 0.443(3) 0.6295(4) 0.9803(14) 0.103 Uiso 0.75 1 d PD O 17
O44W O -0.1392(4) -0.1190(3) 0.13724(17) 0.067(2) Uani 0.75 1 d PDU P 17
H44X H -0.1070(9) -0.1566(7) 0.1409(11) 0.100 Uiso 0.75 1 d PD Q 17
H44Y H -0.1833(8) -0.1178(19) 0.1533(5) 0.100 Uiso 0.75 1 d PD R 17
O45W O 0.8082(4) 0.3974(3) 0.33688(19) 0.074(2) Uani 0.75 1 d PDU S 17
H45X H 0.7660(9) 0.3733(14) 0.3490(6) 0.111 Uiso 0.75 1 d PD T 17
H45Y H 0.8683(7) 0.406(3) 0.3548(7) 0.111 Uiso 0.75 1 d PD U 17
O46W O 0.1207(4) 0.5627(3) 0.51040(17) 0.070(2) Uani 0.72 1 d PDU V 17
H46X H 0.0925(12) 0.560(2) 0.5322(3) 0.105 Uiso 0.72 1 d PD W 17
H46Y H 0.090(3) 0.5247(10) 0.4880(5) 0.105 Uiso 0.72 1 d PD X 17
O47W O 0.4488(4) 0.8036(3) 0.02222(18) 0.073(2) Uani 0.70 1 d PDU . 17
H47X H 0.4836(11) 0.7716(7) 0.0328(8) 0.109 Uiso 0.70 1 d PD Y 17
H47Y H 0.4302(12) 0.8320(11) 0.0433(5) 0.109 Uiso 0.70 1 d PD Z 17
O48W O 0.6672(5) 0.3510(4) 0.93918(17) 0.076(2) Uani 0.70 1 d PDU A 17
H48X H 0.6756(17) 0.340(3) 0.9126(3) 0.113 Uiso 0.70 1 d PD B 17
H48Y H 0.7120(12) 0.3343(12) 0.9568(6) 0.113 Uiso 0.70 1 d PD C 17
O49W O 0.7051(5) 0.7865(4) 0.19312(18) 0.070(2) Uani 0.65 1 d PDU . 17
H49X H 0.7598(10) 0.8217(11) 0.2036(9) 0.105 Uiso 0.65 1 d PD D 17
H49Y H 0.687(3) 0.780(3) 0.1647(3) 0.105 Uiso 0.65 1 d PD E 17
O50W O 0.3863(4) 0.8349(4) 0.10799(17) 0.046(2) Uani 0.579(7) 1 d PDU F 17
H50X H 0.4518(6) 0.839(4) 0.1143(9) 0.068 Uiso 0.579(7) 1 d PD F 17
H50Y H 0.361(2) 0.820(5) 0.0797(3) 0.068 Uiso 0.579(7) 1 d PD F 17
O51W O 0.8878(4) 0.1873(3) 0.3247(2) 0.074(2) Uani 0.711(9) 1 d PDU G 17
H51X H 0.8801(14) 0.2349(5) 0.3265(16) 0.111 Uiso 0.711(9) 1 d PD G 17
H51Y H 0.9422(8) 0.1811(16) 0.3156(8) 0.111 Uiso 0.711(9) 1 d PD G 17
O52W O 0.1528(4) 0.1425(3) 0.32025(18) 0.038(2) Uani 0.511(8) 1 d PDU H 17
H52X H 0.128(2) 0.1056(8) 0.2967(5) 0.057 Uiso 0.511(8) 1 d PD H 17
H52Y H 0.1034(8) 0.1591(16) 0.3300(9) 0.057 Uiso 0.511(8) 1 d PD H 17
O53W O 0.3229(6) 0.4970(4) 0.5195(3) 0.084(4) Uani 0.497(8) 1 d PDU I 17
H53X H 0.302(2) 0.4476(5) 0.5154(12) 0.126 Uiso 0.497(8) 1 d PD I 17
H53Y H 0.3641(11) 0.5055(19) 0.5029(6) 0.126 Uiso 0.497(8) 1 d PD I 17
O54W O 0.1375(4) 0.0608(4) 0.67627(18) 0.068(2) Uani 0.646(7) 1 d PDU J 17
H54X H 0.1438(14) 0.0616(19) 0.6498(3) 0.102 Uiso 0.646(7) 1 d PD J 17
H54Y H 0.0948(9) 0.0899(10) 0.6829(8) 0.102 Uiso 0.646(7) 1 d PD J 17
O55W O 0.4431(5) 0.5092(3) 0.93417(16) 0.050(2) Uani 0.60 1 d PDU K 17
H55X H 0.451(4) 0.4923(9) 0.9582(3) 0.076 Uiso 0.60 1 d PD L 17
H55Y H 0.4026(18) 0.4735(12) 0.9127(6) 0.076 Uiso 0.60 1 d PD M 17
O56W O 0.2985(5) 0.0939(3) 0.71697(19) 0.049(2) Uani 0.555(6) 1 d PDU J 17
H56X H 0.3339(18) 0.1391(7) 0.7312(8) 0.074 Uiso 0.555(6) 1 d PD J 17
H56Y H 0.3298(11) 0.0735(14) 0.6978(6) 0.074 Uiso 0.555(6) 1 d PD J 17
O57W O 0.7621(5) 0.2575(3) 0.22826(17) 0.053(2) Uani 0.597(6) 1 d PDU . 17
H57X H 0.797(2) 0.2962(11) 0.2492(5) 0.079 Uiso 0.597(6) 1 d PD . 17
H57Y H 0.760(4) 0.2693(14) 0.2030(3) 0.079 Uiso 0.597(6) 1 d PD . 17
O58W O 0.7659(5) 0.2708(4) 0.3031(2) 0.080(3) Uani 0.58 1 d PDU . 17
H58X H 0.7192(10) 0.2321(9) 0.3021(10) 0.120 Uiso 0.58 1 d PD N 17
H58Y H 0.8091(13) 0.282(2) 0.3287(5) 0.120 Uiso 0.58 1 d PD O 17
O59W O 0.8915(6) 0.1163(4) 0.2518(2) 0.080(3) Uani 0.55 1 d PDU P 17
H59X H 0.902(3) 0.129(2) 0.2803(3) 0.120 Uiso 0.55 1 d PD Q 17
H59Y H 0.9135(15) 0.0739(8) 0.2443(11) 0.120 Uiso 0.55 1 d PD R 17
O60W O 0.2865(5) 0.4862(4) 0.48857(19) 0.046(2) Uani 0.503(8) 1 d PDU I 17
H60X H 0.3233(9) 0.484(2) 0.4694(4) 0.070 Uiso 0.503(8) 1 d PD I 17
H60Y H 0.314(3) 0.5257(9) 0.5104(5) 0.070 Uiso 0.503(8) 1 d PD I 17
O61W O 0.0474(5) 0.7704(3) 0.5459(3) 0.059(3) Uani 0.55 1 d PDU U 17
H61X H 0.0104(10) 0.8037(7) 0.5533(15) 0.089 Uiso 0.55 1 d PD S 17
H61Y H 0.0135(18) 0.7237(5) 0.541(2) 0.089 Uiso 0.55 1 d PD T 17
O62W O 0.3147(4) 0.6909(4) 0.6172(2) 0.058(2) Uani 0.55 1 d PDU U 17
H62X H 0.2783(11) 0.7045(12) 0.5952(5) 0.087 Uiso 0.55 1 d PD V 17
H62Y H 0.3709(7) 0.6812(17) 0.6107(8) 0.087 Uiso 0.55 1 d PD W 17
O63W O 0.2751(5) 0.0483(5) 0.7433(2) 0.049(3) Uani 0.445(6) 1 d PDU J 17
H63X H 0.3295(7) 0.0302(14) 0.7401(8) 0.073 Uiso 0.445(6) 1 d PD J 17
H63Y H 0.2713(17) 0.052(3) 0.7705(3) 0.073 Uiso 0.445(6) 1 d PD J 17
O64W O 0.7922(6) 0.9168(4) 0.1949(2) 0.082(3) Uani 0.50 1 d PDU . 17
H64X H 0.7933(18) 0.8869(12) 0.1702(5) 0.122 Uiso 0.50 1 d PD X 17
H64Y H 0.7592(13) 0.9532(8) 0.1898(11) 0.122 Uiso 0.50 1 d PD Y 17
O65W O 0.6214(5) 0.4486(4) 0.9634(3) 0.083(3) Uani 0.50 1 d PDU Z 17
H65X H 0.5698(7) 0.4705(11) 0.9557(15) 0.125 Uiso 0.50 1 d PD A 17
H65Y H 0.6737(8) 0.4715(16) 0.9563(9) 0.125 Uiso 0.50 1 d PD B 17
O66W O 0.5420(5) 0.5685(4) 0.0071(2) 0.062(3) Uani 0.50 1 d PDU C 17
H66X H 0.543(2) 0.5201(6) -0.0027(12) 0.093 Uiso 0.50 1 d PD D 17
H66Y H 0.5961(11) 0.5890(17) 0.0282(7) 0.093 Uiso 0.50 1 d PD E 17
O67W O 0.5826(7) 0.9084(4) 0.1120(3) 0.101(4) Uani 0.50 1 d PDU F 17
H67X H 0.6126(13) 0.8689(7) 0.1121(16) 0.152 Uiso 0.50 1 d PD G 17
H67Y H 0.617(3) 0.9465(9) 0.1335(8) 0.152 Uiso 0.50 1 d PD H 17
O68W O 0.0347(5) 0.2031(3) 0.3885(2) 0.053(2) Uani 0.50 1 d PDU I 17
H68X H 0.0760(11) 0.2232(10) 0.3747(6) 0.079 Uiso 0.50 1 d PD J 17
H68Y H 0.0566(17) 0.1651(7) 0.3982(7) 0.079 Uiso 0.50 1 d PD K 17
O69W O 0.4219(7) 0.8550(5) 0.1390(3) 0.045(3) Uani 0.421(7) 1 d PU F 17
O70W O 0.5143(7) 0.3937(6) 0.8959(3) 0.063(3) Uani 0.47 1 d PU Z 17
O71W O 0.7426(8) 0.1891(6) 0.1903(3) 0.053(3) Uani 0.403(6) 1 d PU . 17
O72W O 0.1057(7) 0.0397(5) 0.6906(3) 0.036(3) Uani 0.354(7) 1 d PU J 17
O73W O -0.0033(7) 0.4350(6) 0.4785(3) 0.063(3) Uani 0.44 1 d PU V 17
O74W O 0.5234(9) 0.3536(6) 0.8897(4) 0.068(3) Uani 0.42 1 d PU Z 17
O75W O 0.8725(11) 0.2160(8) 0.3419(5) 0.056(4) Uani 0.289(9) 1 d PU G 17
O76W O 0.0135(8) 0.4429(5) 0.5060(4) 0.056(3) Uani 0.41 1 d PU V 17
O77W O 0.0046(10) 0.0306(7) 0.2852(4) 0.072(4) Uani 0.39 1 d PU L 17
O78W O 0.0698(10) 0.0194(7) 0.2677(4) 0.072(4) Uani 0.38 1 d PU L 17
O79W O 0.1818(8) 0.1102(6) 0.3064(3) 0.075(3) Uani 0.489(8) 1 d PU H 17
O80W O 0.7813(9) 0.2608(7) 0.2787(4) 0.067(4) Uani 0.38 1 d PU . 17
O81W O 0.5554(12) 0.9088(9) 0.1251(5) 0.089(5) Uani 0.36 1 d PU F 17
O82W O 0.0546(9) 0.7921(7) 0.5236(4) 0.062(4) Uani 0.36 1 d PU U 17
O83W O 0.2244(8) 0.4440(6) 0.4534(3) 0.046(3) Uani 0.37 1 d PU I 17
O84W O 0.9136(13) 0.3621(10) 0.3982(6) 0.089(6) Uiso 0.33 1 d P M 17
O85W O 0.3435(11) 0.6871(8) 0.5994(4) 0.064(4) Uiso 0.33 1 d P U 17
O86W O 0.1074(9) 0.3464(7) 0.4704(4) 0.045(3) Uiso 0.32 1 d P M 17
O87W O 0.7254(11) 0.1356(8) 0.1806(4) 0.060(4) Uiso 0.32 1 d P . 17
O88W O 0.0118(9) 0.2574(7) 0.4022(4) 0.047(3) Uiso 0.32 1 d P I 17
O89W O 0.5755(9) 0.7866(7) 0.0852(4) 0.049(4) Uiso 0.32 1 d P F 17
O90W O 0.0551(11) 0.8433(8) 0.5252(4) 0.063(4) Uiso 0.32 1 d P U 17
O91W O 0.0859(11) 0.1944(8) 0.3519(5) 0.063(4) Uiso 0.30 1 d P I 17
O92W O 0.6997(11) 0.1885(8) 0.8726(5) 0.058(4) Uiso 0.30 1 d P N 17
O93W O 0.5492(11) 0.9421(8) 0.9831(4) 0.054(4) Uiso 0.30 1 d P B 17
O94W O 0.3296(12) 0.4803(8) 0.5274(5) 0.055(5) Uiso 0.28 1 d P I 17
O95W O 0.9353(17) 0.3427(13) 0.3913(7) 0.096(7) Uiso 0.27 1 d P M 17
O96W O 0.5725(12) 0.6083(9) 0.0300(5) 0.058(5) Uiso 0.27 1 d P C 17
O97W O 0.7347(12) 0.0996(9) 0.2193(5) 0.061(5) Uiso 0.27 1 d P . 17
O98W O 0.6700(14) 0.9911(11) 0.1906(6) 0.069(6) Uiso 0.26 1 d P . 17
O99W O 0.9569(13) 0.1223(10) 0.3019(6) 0.064(5) Uiso 0.26 1 d P P 17
O900 O 0.8529(14) 0.0791(10) 0.2253(6) 0.071(6) Uiso 0.26 1 d P P 17
O901 O 0.2857(13) 0.4875(9) 0.9261(5) 0.055(5) Uiso 0.25 1 d P K 17
O902 O 0.0471(17) 0.1918(12) 0.4101(7) 0.081(7) Uiso 0.24 1 d P I 17
O903 O 0.8444(16) 0.4471(12) 0.9752(7) 0.070(7) Uiso 0.23 1 d P M 17
O904 O 0.4568(17) 0.7406(13) 0.9987(7) 0.081(7) Uiso 0.23 1 d P . 17
O905 O 0.7803(19) 0.8375(14) 0.1946(8) 0.090(8) Uiso 0.23 1 d P . 17
O906 O 0.9776(16) 0.3893(12) 0.4135(7) 0.064(6) Uiso 0.22 1 d P M 17
O907 O 0.6292(18) 0.0846(13) -0.0956(7) 0.079(7) Uiso 0.22 1 d P O 17
O908 O 0.3210(19) 0.1633(14) 0.7295(8) 0.086(8) Uiso 0.22 1 d P J 17
O909 O 0.5810(18) 0.8677(13) 0.0948(7) 0.078(7) Uiso 0.22 1 d P F 17
O910 O 0.6330(15) 0.4936(11) 0.9978(6) 0.060(6) Uiso 0.22 1 d P Z 17
O911 O 0.9208(15) 0.1190(12) 0.2684(6) 0.049(6) Uiso 0.20 1 d P P 17
O912 O 0.946(2) 0.7984(17) 0.1336(9) 0.095(10) Uiso 0.20 1 d P P 17
O913 O 0.562(2) 0.4543(15) 0.9307(8) 0.081(8) Uiso 0.20 1 d P Z 17
O914 O 0.0348(18) 0.5221(13) 0.4488(7) 0.068(7) Uiso 0.20 1 d P F 17
O915 O 0.011(2) 0.0285(18) 0.2647(10) 0.095(10) Uiso 0.20 1 d P L 17
O916 O 0.435(2) 0.5966(14) 0.9465(8) 0.078(8) Uiso 0.20 1 d P K 17
O917 O 0.2062(19) 0.5212(14) 0.4659(8) 0.076(8) Uiso 0.20 1 d P I 17
O918 O 0.700(2) 0.9529(18) 0.1789(10) 0.098(10) Uiso 0.20 1 d P . 17
O919 O 0.0826(18) 0.4955(14) 0.5197(8) 0.081(8) Uiso 0.22 1 d P V 17
O920 O 0.668(3) 0.9919(19) 0.1710(10) 0.103(11) Uiso 0.20 1 d P . 17
O921 O 0.729(2) 0.0485(17) 0.2091(9) 0.095(10) Uiso 0.20 1 d P . 17
O922 O 0.357(2) 0.8006(17) 0.7368(9) 0.098(10) Uiso 0.20 1 d P Y 17
O923 O 0.635(3) 0.2300(19) 0.3023(11) 0.120(12) Uiso 0.20 1 d P C 17
O924 O 0.748(2) 0.1208(15) 0.1951(9) 0.078(8) Uiso 0.20 1 d P . 17


_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
O115 C111 1.412(5) . ?
O115 C115 1.450(6) . ?
C111 O174 1.417(6) . ?
C111 C112 1.534(7) . ?
C112 O112 1.420(5) . ?
C112 C113 1.507(7) . ?
C113 O113 1.420(6) . ?
C113 C114 1.527(6) . ?
C114 O114 1.421(6) . ?
C114 C115 1.537(7) . ?
C115 C116 1.514(6) . ?
O114 C121 1.419(6) . ?
C116 O116 1.399(7) . ?
O125 C121 1.412(5) . ?
O125 C125 1.436(6) . ?
C121 C122 1.526(7) . ?
C122 O122 1.420(5) . ?
C122 C123 1.523(7) . ?
C123 O123 1.426(5) . ?
C123 C124 1.509(6) . ?
C124 O124 1.433(6) . ?
C124 C125 1.548(6) . ?
C125 C126 1.520(6) . ?
O124 C131 1.417(6) . ?
C126 O126 1.410(6) . ?
O135 C131 1.412(6) . ?
O135 C135 1.449(6) . ?
C131 C132 1.516(6) . ?
C132 O132 1.411(6) . ?
C132 C133 1.519(7) . ?
C133 O133 1.426(5) . ?
C133 C134 1.512(6) . ?
C134 O134 1.420(5) . ?
C134 C135 1.536(6) . ?
C135 C136 1.502(6) . ?
O134 C141 1.401(5) . ?
C136 O136 1.427(7) . ?
O145 C141 1.427(5) . ?
O145 C145 1.441(5) . ?
C141 C142 1.533(5) . ?
C142 O142 1.430(5) . ?
C142 C143 1.508(6) . ?
C143 O143 1.421(5) . ?
C143 C144 1.519(6) . ?
C144 O144 1.438(5) . ?
C144 C145 1.517(6) . ?
C145 C146 1.528(6) . ?
O144 C151 1.406(6) . ?
C146 O146 1.409(6) . ?
O155 C151 1.425(6) . ?
O155 C155 1.450(6) . ?
C151 C152 1.538(6) . ?
C152 O152 1.423(6) . ?
C152 C153 1.487(7) . ?
C153 O153 1.440(5) . ?
C153 C154 1.513(6) . ?
C154 O154 1.418(6) . ?
C154 C155 1.518(6) . ?
C155 C156 1.517(7) . ?
O154 C161 1.420(6) . ?
C156 O156 1.401(7) . ?
O165 C161 1.431(6) . ?
O165 C165 1.435(6) . ?
C161 C162 1.494(6) . ?
C162 O162 1.424(6) . ?
C162 C163 1.525(7) . ?
C163 O163 1.411(5) . ?
C163 C164 1.501(6) . ?
C164 O164 1.434(6) . ?
C164 C165 1.531(6) . ?
C165 C166 1.518(7) . ?
O164 C171 1.408(6) . ?
C166 O166 1.424(6) . ?
O175 C171 1.417(5) . ?
O175 C175 1.457(6) . ?
C171 C172 1.537(7) . ?
C172 O172 1.433(5) . ?
C172 C173 1.498(7) . ?
C173 O173 1.440(6) . ?
C173 C174 1.508(6) . ?
C174 O174 1.451(6) . ?
C174 C175 1.514(7) . ?
C175 C176 1.507(6) . ?
C176 O176 1.430(6) . ?
C831 C832 1.527(8) . ?
C831 C836 1.541(8) . ?
C832 C839 1.526(8) . ?
C832 C833 1.554(7) . ?
C833 C834 1.531(8) . ?
C834 C835 1.529(8) . ?
C834 C840 1.536(8) . ?
C835 C836 1.527(8) . ?
C836 C837 1.536(8) . ?
C837 C838 1.532(8) . ?
C838 C840 1.526(8) . ?
C838 C839 1.541(8) . ?
C841 C846 1.533(8) . ?
C841 C842 1.540(8) . ?
C842 C843 1.536(9) . ?
C842 C849 1.538(8) . ?
C843 C844 1.540(8) . ?
C844 C850 1.530(9) . ?
C844 C845 1.534(8) . ?
C845 C846 1.543(9) . ?
C846 C847 1.530(8) . ?
C847 C848 1.541(9) . ?
C848 C849 1.534(8) . ?
C848 C850 1.540(9) . ?
O215 C211 1.409(6) . ?
O215 C215 1.423(6) . ?
C211 O274 1.426(6) . ?
C211 C212 1.530(6) . ?
C212 O212 1.414(6) . ?
C212 C213 1.532(7) . ?
C213 O213 1.415(5) . ?
C213 C214 1.516(6) . ?
C214 O214 1.436(5) . ?
C214 C215 1.532(6) . ?
C215 C216 1.516(7) . ?
O214 C221 1.424(6) . ?
C216 O216 1.423(7) . ?
O225 C221 1.423(6) . ?
O225 C225 1.455(6) . ?
C221 C222 1.519(6) . ?
C222 O222 1.406(6) . ?
C222 C223 1.514(7) . ?
C223 O223 1.433(5) . ?
C223 C224 1.515(6) . ?
C224 O224 1.448(5) . ?
C224 C225 1.514(5) . ?
C225 C226 1.506(6) . ?
O224 C231 1.419(6) . ?
C226 O226 1.433(6) . ?
O235 C231 1.415(6) . ?
O235 C235 1.456(5) . ?
C231 C232 1.524(6) . ?
C232 O232 1.417(5) . ?
C232 C233 1.513(6) . ?
C233 O233 1.428(5) . ?
C233 C234 1.516(6) . ?
C234 O234 1.430(5) . ?
C234 C235 1.524(6) . ?
C235 C236 1.501(6) . ?
O234 C241 1.419(6) . ?
C236 O236 1.426(6) . ?
O245 C241 1.424(5) . ?
O245 C245 1.447(6) . ?
C241 C242 1.530(6) . ?
C242 O242 1.418(5) . ?
C242 C243 1.496(6) . ?
C243 O243 1.425(5) . ?
C243 C244 1.541(6) . ?
C244 O244 1.432(5) . ?
C244 C245 1.512(6) . ?
C245 C246 1.511(6) . ?
O244 C251 1.390(6) . ?
C246 O246 1.438(6) . ?
O255 C251 1.433(5) . ?
O255 C255 1.437(6) . ?
C251 C252 1.524(7) . ?
C252 O252 1.412(5) . ?
C252 C253 1.513(7) . ?
C253 O253 1.432(5) . ?
C253 C254 1.516(6) . ?
C254 O254 1.416(6) . ?
C254 C255 1.541(7) . ?
C255 C256 1.497(6) . ?
C255 C280 1.506(8) . ?
O254 C261 1.418(5) . ?
C256 O256 1.396(7) . ?
C280 O281 1.421(10) . ?
O265 C261 1.404(5) . ?
O265 C265 1.438(6) . ?
C261 C262 1.530(7) . ?
C262 O262 1.426(5) . ?
C262 C263 1.531(7) . ?
C263 O263 1.409(6) . ?
C263 C264 1.519(6) . ?
C264 O264 1.440(6) . ?
C264 C265 1.524(7) . ?
C265 C266 1.509(6) . ?
O264 C271 1.425(6) . ?
C266 O266 1.420(6) . ?
O275 C275 1.409(5) . ?
O275 C271 1.424(5) . ?
C271 C272 1.521(6) . ?
C272 O272 1.403(5) . ?
C272 C273 1.510(6) . ?
C273 O273 1.419(5) . ?
C273 C274 1.497(6) . ?
C274 O274 1.442(6) . ?
C274 C275 1.545(6) . ?
C275 C276 1.527(6) . ?
C276 O276 1.409(6) . ?
C801 C802 1.519(7) . ?
C801 C806 1.547(7) . ?
C802 C803 1.521(7) . ?
C802 C809 1.532(7) . ?
C803 C804 1.544(7) . ?
C804 C805 1.523(7) . ?
C804 C810 1.527(7) . ?
C805 C806 1.525(7) . ?
C806 C807 1.530(7) . ?
C807 C808 1.531(8) . ?
C808 C810 1.537(8) . ?
C808 C809 1.547(7) . ?
O315 C311 1.423(5) . ?
O315 C315 1.450(6) . ?
C311 O374 1.405(6) . ?
C311 C312 1.531(6) . ?
C312 O312 1.416(5) . ?
C312 C313 1.513(7) . ?
C313 O313 1.424(5) . ?
C313 C314 1.519(6) . ?
C314 O314 1.440(5) . ?
C314 C315 1.535(6) . ?
C315 C316 1.517(6) . ?
O314 C321 1.424(6) . ?
C316 O316 1.438(6) . ?
O325 C321 1.417(5) . ?
O325 C325 1.430(5) . ?
C321 C322 1.524(7) . ?
C322 O322 1.405(5) . ?
C322 C323 1.512(7) . ?
C323 O323 1.428(6) . ?
C323 C324 1.530(6) . ?
C324 O324 1.437(6) . ?
C324 C325 1.485(7) . ?
C325 C326 1.509(6) . ?
O324 C331 1.412(5) . ?
C326 O326 1.421(6) . ?
O335 C331 1.421(5) . ?
O335 C335 1.429(6) . ?
C331 C332 1.531(7) . ?
C332 O332 1.418(5) . ?
C332 C333 1.533(7) . ?
C333 O333 1.430(6) . ?
C333 C334 1.513(6) . ?
C334 O334 1.420(6) . ?
C334 C335 1.545(7) . ?
C335 C336 1.503(6) . ?
O334 C341 1.430(6) . ?
C336 O336 1.430(6) . ?
O345 C341 1.403(6) . ?
O345 C345 1.434(7) . ?
C341 C342 1.521(7) . ?
C342 O342 1.427(6) . ?
C342 C343 1.506(7) . ?
C343 O343 1.442(5) . ?
C343 C344 1.500(6) . ?
C344 O344 1.428(6) . ?
C344 C345 1.550(7) . ?
C345 C346 1.537(7) . ?
O344 C351 1.413(6) . ?
C346 O346 1.383(8) . ?
O355 C351 1.421(6) . ?
O355 C355 1.441(6) . ?
C351 C352 1.536(6) . ?
C352 O352 1.429(6) . ?
C352 C353 1.512(7) . ?
C353 O353 1.428(5) . ?
C353 C354 1.512(7) . ?
C354 O354 1.440(6) . ?
C354 C355 1.522(6) . ?
C355 C356 1.497(7) . ?
O354 C361 1.429(6) . ?
C356 O356 1.419(6) . ?
O365 C361 1.429(6) . ?
O365 C365 1.436(6) . ?
C361 C362 1.513(6) . ?
C362 O362 1.428(6) . ?
C362 C363 1.492(7) . ?
C363 O363 1.431(5) . ?
C363 C364 1.514(7) . ?
C364 O364 1.420(6) . ?
C364 C365 1.546(6) . ?
C365 C380 1.516(8) . ?
C365 C366 1.521(6) . ?
O364 C371 1.430(6) . ?
C366 O366 1.428(5) . ?
C380 O381 1.423(9) . ?
O375 C371 1.405(6) . ?
O375 C375 1.423(6) . ?
C371 C372 1.513(6) . ?
C372 O372 1.427(5) . ?
C372 C373 1.511(7) . ?
C373 O373 1.422(5) . ?
C373 C374 1.514(6) . ?
C374 O374 1.448(6) . ?
C374 C375 1.528(6) . ?
C375 C376 1.530(7) . ?
C376 O376 1.413(6) . ?
C811 C812 1.533(7) . ?
C811 C816 1.542(8) . ?
C812 C819 1.531(8) . ?
C812 C813 1.538(8) . ?
C813 C814 1.535(7) . ?
C814 C820 1.531(8) . ?
C814 C815 1.532(8) . ?
C815 C816 1.530(8) . ?
C816 C817 1.531(8) . ?
C817 C818 1.531(8) . ?
C818 C820 1.528(8) . ?
C818 C819 1.536(8) . ?
C821 C822 1.534(8) . ?
C821 C826 1.539(7) . ?
C822 C829 1.528(8) . ?
C822 C823 1.529(7) . ?
C823 C824 1.530(8) . ?
C824 C830 1.543(8) . ?
C824 C825 1.544(8) . ?
C825 C826 1.528(8) . ?
C826 C827 1.543(8) . ?
C827 C828 1.532(8) . ?
C828 C829 1.535(8) . ?
C828 C830 1.537(8) . ?
O415 C411 1.419(6) . ?
O415 C415 1.423(6) . ?
C411 O474 1.419(6) . ?
C411 C412 1.525(7) . ?
C412 O412 1.428(6) . ?
C412 C413 1.514(7) . ?
C413 O413 1.424(6) . ?
C413 C414 1.552(7) . ?
C414 O414 1.434(6) . ?
C414 C415 1.516(7) . ?
C415 C416 1.507(7) . ?
C415 C480 1.510(6) . ?
O414 C421 1.402(6) . ?
C416 O416 1.407(9) . ?
C480 O481 1.421(6) . ?
O425 C421 1.416(6) . ?
O425 C425 1.453(6) . ?
C421 C422 1.522(6) . ?
C422 O422 1.436(6) . ?
C422 C423 1.523(7) . ?
C423 O423 1.409(5) . ?
C423 C424 1.511(7) . ?
C424 O424 1.426(6) . ?
C424 C425 1.534(6) . ?
C425 C426 1.526(7) . ?
O424 C431 1.425(6) . ?
C426 O426 1.433(6) . ?
O435 C431 1.407(6) . ?
O435 C435 1.428(7) . ?
C431 C432 1.521(6) . ?
C432 O432 1.439(6) . ?
C432 C433 1.508(7) . ?
C433 O433 1.435(5) . ?
C433 C434 1.530(7) . ?
C434 O434 1.399(6) . ?
C434 C435 1.543(6) . ?
C435 C436 1.512(8) . ?
O434 C441 1.421(6) . ?
C436 O436 1.399(8) . ?
O445 C441 1.409(6) . ?
O445 C445 1.456(6) . ?
C441 C442 1.511(7) . ?
C442 O442 1.419(6) . ?
C442 C443 1.513(7) . ?
C443 O443 1.419(6) . ?
C443 C444 1.518(7) . ?
C444 O444 1.417(6) . ?
C444 C445 1.521(7) . ?
C445 C446 1.515(7) . ?
O444 C451 1.429(7) . ?
C446 O446 1.444(7) . ?
O455 C451 1.387(5) . ?
O455 C455 1.444(6) . ?
C451 C452 1.543(7) . ?
C452 O452 1.428(5) . ?
C452 C453 1.522(7) . ?
C453 O453 1.414(6) . ?
C453 C454 1.523(6) . ?
C454 O454 1.439(6) . ?
C454 C455 1.519(7) . ?
C455 C456 1.521(7) . ?
O454 C461 1.417(6) . ?
C456 O456 1.389(7) . ?
O465 C461 1.407(5) . ?
O465 C465 1.439(6) . ?
C461 C462 1.529(7) . ?
C462 O462 1.427(5) . ?
C462 C463 1.513(7) . ?
C463 O463 1.424(6) . ?
C463 C464 1.531(6) . ?
C464 O464 1.439(6) . ?
C464 C465 1.523(7) . ?
C465 C466 1.507(6) . ?
O464 C471 1.427(5) . ?
C466 O466 1.429(6) . ?
O475 C471 1.407(5) . ?
O475 C475 1.426(6) . ?
C471 C472 1.541(6) . ?
C472 O472 1.404(6) . ?
C472 C473 1.508(7) . ?
C473 O473 1.426(6) . ?
C473 C474 1.508(6) . ?
C474 O474 1.426(6) . ?
C474 C475 1.520(7) . ?
C475 C476 1.515(7) . ?
C476 O476 1.454(7) . ?
C871 C872 1.535(8) . ?
C871 C876 1.540(8) . ?
C872 C879 1.530(7) . ?
C872 C873 1.545(8) . ?
C873 C874 1.542(8) . ?
C874 C880 1.526(8) . ?
C874 C875 1.531(8) . ?
C875 C876 1.525(8) . ?
C876 C877 1.533(8) . ?
C877 C878 1.526(8) . ?
C878 C880 1.539(8) . ?
C878 C879 1.543(8) . ?
C881 C882 1.532(8) . ?
C881 C886 1.543(7) . ?
C882 C883 1.529(8) . ?
C882 C889 1.533(7) . ?
C883 C884 1.546(7) . ?
C884 C890 1.526(8) . ?
C884 C885 1.539(8) . ?
C885 C886 1.528(8) . ?
C886 C887 1.540(8) . ?
C887 C888 1.526(8) . ?
C888 C889 1.539(8) . ?
C888 C890 1.552(8) . ?
O515 C511 1.410(6) . ?
O515 C515 1.416(6) . ?
C511 O524 1.418(6) . ?
C511 C512 1.512(7) . ?
C512 O512 1.443(6) . ?
C512 C513 1.507(7) . ?
C513 O513 1.420(6) . ?
C513 C514 1.514(7) . ?
C514 O514 1.438(6) . ?
C514 C515 1.528(7) . ?
C515 C580 1.518(8) . ?
C515 C516 1.519(5) . ?
O514 C571 1.407(6) . ?
C516 O516 1.430(6) . ?
C580 O581 1.421(10) . ?
O525 C521 1.409(5) . ?
O525 C525 1.436(6) . ?
C521 O534 1.417(6) . ?
C521 C522 1.516(7) . ?
C522 O522 1.412(5) . ?
C522 C523 1.527(7) . ?
C523 O523 1.428(6) . ?
C523 C524 1.523(6) . ?
C524 O524 1.448(6) . ?
C524 C525 1.524(7) . ?
C525 C526 1.526(6) . ?
C526 O526 1.418(6) . ?
O535 C531 1.418(5) . ?
O535 C535 1.456(6) . ?
C531 O544 1.406(6) . ?
C531 C532 1.549(7) . ?
C532 O532 1.430(5) . ?
C532 C533 1.511(7) . ?
C533 O533 1.438(6) . ?
C533 C534 1.533(6) . ?
C534 O534 1.421(6) . ?
C534 C535 1.527(7) . ?
C535 C536 1.506(7) . ?
C536 O536 1.413(8) . ?
O545 C541 1.400(5) . ?
O545 C545 1.447(6) . ?
C541 O554 1.418(6) . ?
C541 C542 1.541(7) . ?
C542 O542 1.417(5) . ?
C542 C543 1.499(7) . ?
C543 O543 1.427(5) . ?
C543 C544 1.517(6) . ?
C544 O544 1.435(6) . ?
C544 C545 1.534(7) . ?
C545 C546 1.508(6) . ?
C546 O546 1.422(6) . ?
O555 C551 1.417(6) . ?
O555 C555 1.441(6) . ?
C551 O564 1.424(6) . ?
C551 C552 1.532(6) . ?
C552 O552 1.426(5) . ?
C552 C553 1.507(7) . ?
C553 O553 1.418(5) . ?
C553 C554 1.528(6) . ?
C554 O554 1.434(6) . ?
C554 C555 1.530(6) . ?
C555 C556 1.512(7) . ?
C556 O556 1.425(6) . ?
O565 C561 1.423(6) . ?
O565 C565 1.439(6) . ?
C561 O574 1.413(6) . ?
C561 C562 1.539(7) . ?
C562 O562 1.411(6) . ?
C562 C563 1.497(7) . ?
C563 O563 1.429(5) . ?
C563 C564 1.520(7) . ?
C564 O564 1.419(6) . ?
C564 C565 1.550(6) . ?
C565 C566 1.521(7) . ?
C566 O566 1.408(7) . ?
O575 C575 1.433(6) . ?
O575 C571 1.440(6) . ?
C571 C572 1.511(6) . ?
C572 O572 1.431(6) . ?
C572 C573 1.508(7) . ?
C573 O573 1.440(5) . ?
C573 C574 1.509(7) . ?
C574 O574 1.437(6) . ?
C574 C575 1.510(6) . ?
C575 C576 1.506(7) . ?
C576 O576 1.420(6) . ?
C851 C852 1.530(8) . ?
C851 C856 1.534(7) . ?
C852 C859 1.529(8) . ?
C852 C853 1.533(7) . ?
C853 C854 1.545(8) . ?
C854 C855 1.537(8) . ?
C854 C860 1.538(8) . ?
C855 C856 1.530(7) . ?
C856 C857 1.532(8) . ?
C857 C858 1.528(8) . ?
C858 C860 1.527(8) . ?
C858 C859 1.539(8) . ?
C861 C862 1.533(8) . ?
C861 C866 1.538(8) . ?
C862 C863 1.534(8) . ?
C862 C869 1.536(8) . ?
C863 C864 1.533(8) . ?
C864 C865 1.537(8) . ?
C864 C870 1.542(8) . ?
C865 C866 1.538(9) . ?
C866 C867 1.537(8) . ?
C867 C868 1.537(8) . ?
C868 C869 1.536(8) . ?
C868 C870 1.539(9) . ?
O615 C611 1.411(6) . ?
O615 C615 1.437(7) . ?
C611 O674 1.397(6) . ?
C611 C612 1.534(7) . ?
C612 O612 1.427(5) . ?
C612 C613 1.501(7) . ?
C613 O613 1.438(6) . ?
C613 C614 1.519(6) . ?
C614 O614 1.404(6) . ?
C614 C615 1.522(7) . ?
C615 C681 1.508(8) . ?
C615 C680 1.518(7) . ?
C615 C616 1.523(7) . ?
O614 C621 1.429(6) . ?
C616 O616 1.408(8) . ?
C680 O683 1.426(9) . ?
C681 O682 1.421(9) . ?
O625 C621 1.404(5) . ?
O625 C625 1.450(6) . ?
C621 C622 1.493(7) . ?
C622 O622 1.427(5) . ?
C622 C623 1.513(7) . ?
C623 O623 1.424(6) . ?
C623 C624 1.533(6) . ?
C624 O624 1.434(6) . ?
C624 C625 1.530(7) . ?
C625 C626 1.519(6) . ?
O624 C631 1.407(6) . ?
C626 O626 1.400(6) . ?
O635 C631 1.403(6) . ?
O635 C635 1.424(6) . ?
C631 C632 1.565(7) . ?
C632 O632 1.405(6) . ?
C632 C633 1.504(7) . ?
C633 O633 1.405(6) . ?
C633 C634 1.523(6) . ?
C634 O634 1.430(6) . ?
C634 C635 1.524(7) . ?
C635 C636 1.534(6) . ?
O634 C641 1.426(6) . ?
C636 O636 1.420(6) . ?
O645 C641 1.401(6) . ?
O645 C645 1.445(6) . ?
C641 C642 1.523(7) . ?
C642 O642 1.408(6) . ?
C642 C643 1.517(7) . ?
C643 O643 1.403(6) . ?
C643 C644 1.511(7) . ?
C644 O644 1.432(6) . ?
C644 C645 1.504(7) . ?
C645 C683 1.509(9) . ?
C645 C646 1.535(6) . ?
O644 C651 1.409(6) . ?
C646 O646 1.410(7) . ?
C683 O684 1.414(9) . ?
O655 C651 1.410(6) . ?
O655 C655 1.445(6) . ?
C651 C652 1.525(6) . ?
C652 O652 1.439(6) . ?
C652 C653 1.498(7) . ?
C653 O653 1.422(5) . ?
C653 C654 1.528(7) . ?
C654 O654 1.421(6) . ?
C654 C655 1.530(6) . ?
C655 C656 1.503(6) . ?
O654 C661 1.431(6) . ?
C656 O656 1.437(6) . ?
O665 C661 1.401(6) . ?
O665 C665 1.447(6) . ?
C661 C662 1.528(6) . ?
C662 O662 1.421(5) . ?
C662 C663 1.499(7) . ?
C663 O663 1.425(5) . ?
C663 C664 1.526(6) . ?
C664 O664 1.420(6) . ?
C664 C665 1.530(6) . ?
C665 C666 1.510(7) . ?
O664 C671 1.407(6) . ?
C666 O666 1.411(6) . ?
O675 C671 1.419(5) . ?
O675 C675 1.438(6) . ?
C671 C672 1.540(6) . ?
C672 O672 1.413(5) . ?
C672 C673 1.493(7) . ?
C673 O673 1.439(5) . ?
C673 C674 1.520(6) . ?
C674 O674 1.424(6) . ?
C674 C675 1.530(6) . ?
C675 C676 1.514(6) . ?
C676 O676 1.438(6) . ?
C891 C892 1.529(8) . ?
C891 C896 1.539(8) . ?
C892 C893 1.533(8) . ?
C892 C899 1.534(9) . ?
C893 C894 1.532(8) . ?
C894 C900 1.536(9) . ?
C894 C895 1.537(9) . ?
C895 C896 1.532(8) . ?
C896 C897 1.531(9) . ?
C897 C898 1.534(9) . ?
C898 C900 1.534(8) . ?
C898 C899 1.537(8) . ?
C901 C902 1.529(8) . ?
C901 C906 1.536(8) . ?
C902 C909 1.530(9) . ?
C902 C903 1.531(8) . ?
C903 C904 1.537(8) . ?
C904 C910 1.537(9) . ?
C904 C905 1.537(8) . ?
C905 C906 1.535(8) . ?
C906 C907 1.537(9) . ?
C907 C908 1.533(8) . ?
C908 C910 1.534(8) . ?
C908 C909 1.536(8) . ?
C911 C916 1.514(8) . ?
C911 C912 1.537(8) . ?
C912 C919 1.527(8) . ?
C912 C913 1.540(8) . ?
C913 C914 1.534(8) . ?
C914 C915 1.531(8) . ?
C914 C920 1.535(8) . ?
C915 C916 1.539(8) . ?
C916 C917 1.550(8) . ?
C917 C918 1.520(8) . ?
C918 C920 1.534(8) . ?
C918 C919 1.551(8) . ?
C921 C926 1.531(8) . ?
C921 C922 1.541(8) . ?
C922 C923 1.530(9) . ?
C922 C929 1.539(8) . ?
C923 C924 1.538(8) . ?
C924 C930 1.526(8) . ?
C924 C925 1.543(8) . ?
C925 C926 1.534(9) . ?
C926 C927 1.529(8) . ?
C927 C928 1.541(8) . ?
C928 C929 1.531(8) . ?
C928 C930 1.535(9) . ?
O5W O901 1.812(18) . ?
O11W O923 1.80(4) . ?
O12W O914 1.73(3) . ?
O17W O90W 1.628(16) . ?
O23W O86W 0.980(13) . ?
O27W O922 1.72(4) . ?
O28W O93W 1.340(16) . ?
O29W O93W 1.518(15) . ?
O31W O908 1.81(3) . ?
O32W O903 0.84(3) . ?
O43W O904 1.28(3) . ?
O46W O919 1.53(3) . ?
O47W O904 1.43(3) 1_554 ?
O49W O905 1.43(3) . ?
O50W O69W 1.106(10) . ?
O51W O75W 0.860(18) . ?
O52W O79W 0.964(13) . ?
O53W O60W 1.101(11) . ?
O54W O72W 0.907(12) . ?
O55W O916 1.77(3) . ?
O56W O908 1.36(3) . ?
O56W O63W 1.509(11) . ?
O57W O71W 1.692(12) . ?
O57W O80W 1.763(15) . ?
O58W O80W 0.950(16) . ?
O59W O911 0.66(2) . ?
O59W O900 1.093(19) . ?
O60W O83W 1.449(12) . ?
O60W O94W 1.451(18) . ?
O60W O917 1.66(3) . ?
O61W O82W 1.004(16) . ?
O61W O90W 1.782(18) . ?
O62W O85W 0.851(17) . ?
O64W O905 1.59(3) . ?
O64W O918 1.73(4) . ?
O65W O910 1.35(2) . ?
O65W O913 1.37(3) . ?
O66W O96W 1.012(17) . ?
O67W O81W 0.69(2) . ?
O67W O909 0.92(3) . ?
O68W O902 0.84(3) . ?
O68W O88W 1.247(15) . ?
O68W O91W 1.666(19) . ?
O70W O74W 0.841(16) . ?
O70W O913 1.55(3) . ?
O71W O87W 1.051(18) . ?
O71W O924 1.44(3) . ?
O73W O76W 0.944(15) . ?
O76W O919 1.33(3) . ?
O77W O915 0.76(4) . ?
O77W O78W 1.32(2) . ?
O78W O915 0.93(4) . ?
O81W O909 1.40(3) . ?
O82W O90W 1.03(2) . ?
O83W O917 1.62(3) . ?
O84W O95W 0.60(3) . ?
O84W O906 1.04(3) . ?
O87W O924 0.70(3) . ?
O87W O97W 1.68(2) . ?
O88W O902 1.56(3) . ?
O89W O909 1.60(3) . ?
O95W O906 1.13(3) . ?
O97W O921 1.01(4) . ?
O97W O924 1.09(3) . ?
O98W O920 0.70(4) . ?
O98W O918 1.02(4) . ?
O98W O921 1.33(4) 1_565 ?
O99W O911 1.20(3) . ?
O900 O911 1.66(3) . ?
O904 O47W 1.43(3) 1_556 ?
O918 O920 1.04(5) . ?
O920 O921 1.62(4) 1_565 ?
O921 O98W 1.33(4) 1_545 ?
O921 O920 1.62(4) 1_545 ?
O921 O924 1.65(5) . ?

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
C111 O115 C115 114.2(3) . . ?
O115 C111 O174 110.4(4) . . ?
O115 C111 C112 110.4(4) . . ?
O174 C111 C112 107.6(4) . . ?
O112 C112 C113 112.6(4) . . ?
O112 C112 C111 110.7(4) . . ?
C113 C112 C111 110.2(4) . . ?
O113 C113 C112 108.9(4) . . ?
O113 C113 C114 109.7(4) . . ?
C112 C113 C114 108.7(4) . . ?
O114 C114 C113 109.2(4) . . ?
O114 C114 C115 108.0(4) . . ?
C113 C114 C115 109.9(4) . . ?
O115 C115 C116 105.2(4) . . ?
O115 C115 C114 110.4(4) . . ?
C116 C115 C114 112.3(4) . . ?
C121 O114 C114 118.2(4) . . ?
O116 C116 C115 111.9(4) . . ?
C121 O125 C125 114.2(3) . . ?
O125 C121 O114 111.6(4) . . ?
O125 C121 C122 109.9(4) . . ?
O114 C121 C122 108.0(3) . . ?
O122 C122 C123 110.9(4) . . ?
O122 C122 C121 109.5(4) . . ?
C123 C122 C121 109.0(4) . . ?
O123 C123 C124 109.2(4) . . ?
O123 C123 C122 109.4(4) . . ?
C124 C123 C122 107.8(3) . . ?
O124 C124 C123 108.5(3) . . ?
O124 C124 C125 107.0(4) . . ?
C123 C124 C125 109.7(4) . . ?
O125 C125 C126 105.9(3) . . ?
O125 C125 C124 111.7(4) . . ?
C126 C125 C124 111.2(4) . . ?
C131 O124 C124 116.5(3) . . ?
O126 C126 C125 113.7(4) . . ?
C131 O135 C135 114.8(3) . . ?
O135 C131 O124 111.0(4) . . ?
O135 C131 C132 110.6(4) . . ?
O124 C131 C132 107.7(3) . . ?
O132 C132 C131 111.0(4) . . ?
O132 C132 C133 112.4(3) . . ?
C131 C132 C133 109.8(4) . . ?
O133 C133 C134 110.7(4) . . ?
O133 C133 C132 109.3(4) . . ?
C134 C133 C132 109.4(3) . . ?
O134 C134 C133 108.3(3) . . ?
O134 C134 C135 108.1(4) . . ?
C133 C134 C135 111.4(4) . . ?
O135 C135 C136 106.2(4) . . ?
O135 C135 C134 112.6(4) . . ?
C136 C135 C134 110.9(4) . . ?
C141 O134 C134 116.3(3) . . ?
O136 C136 C135 110.3(4) . . ?
C141 O145 C145 113.6(3) . . ?
O134 C141 O145 110.9(3) . . ?
O134 C141 C142 109.3(3) . . ?
O145 C141 C142 108.8(4) . . ?
O142 C142 C143 110.8(3) . . ?
O142 C142 C141 108.2(4) . . ?
C143 C142 C141 110.5(4) . . ?
O143 C143 C142 110.6(4) . . ?
O143 C143 C144 109.5(4) . . ?
C142 C143 C144 108.2(3) . . ?
O144 C144 C145 109.9(4) . . ?
O144 C144 C143 107.6(3) . . ?
C145 C144 C143 110.7(4) . . ?
O145 C145 C144 111.5(3) . . ?
O145 C145 C146 106.5(3) . . ?
C144 C145 C146 112.0(4) . . ?
C151 O144 C144 117.5(4) . . ?
O146 C146 C145 112.6(4) . . ?
C151 O155 C155 113.3(3) . . ?
O144 C151 O155 110.4(4) . . ?
O144 C151 C152 107.8(4) . . ?
O155 C151 C152 109.9(4) . . ?
O152 C152 C153 113.2(4) . . ?
O152 C152 C151 109.4(4) . . ?
C153 C152 C151 109.7(4) . . ?
O153 C153 C152 109.0(4) . . ?
O153 C153 C154 111.0(4) . . ?
C152 C153 C154 109.8(4) . . ?
O154 C154 C153 108.9(4) . . ?
O154 C154 C155 108.7(4) . . ?
C153 C154 C155 110.1(4) . . ?
O155 C155 C156 107.3(4) . . ?
O155 C155 C154 110.1(4) . . ?
C156 C155 C154 114.1(4) . . ?
C154 O154 C161 117.1(4) . . ?
O156 C156 C155 112.8(4) . . ?
C161 O165 C165 114.3(4) . . ?
O154 C161 O165 110.0(3) . . ?
O154 C161 C162 108.4(4) . . ?
O165 C161 C162 110.2(4) . . ?
O162 C162 C161 110.3(4) . . ?
O162 C162 C163 110.7(4) . . ?
C161 C162 C163 110.3(4) . . ?
O163 C163 C164 112.7(4) . . ?
O163 C163 C162 108.7(4) . . ?
C164 C163 C162 108.1(4) . . ?
O164 C164 C163 107.9(4) . . ?
O164 C164 C165 108.1(3) . . ?
C163 C164 C165 112.8(4) . . ?
O165 C165 C166 107.0(4) . . ?
O165 C165 C164 110.6(3) . . ?
C166 C165 C164 113.5(4) . . ?
C171 O164 C164 118.4(4) . . ?
O166 C166 C165 111.3(4) . . ?
C171 O175 C175 113.3(4) . . ?
O164 C171 O175 111.1(4) . . ?
O164 C171 C172 107.4(4) . . ?
O175 C171 C172 109.5(4) . . ?
O172 C172 C173 112.2(4) . . ?
O172 C172 C171 108.0(4) . . ?
C173 C172 C171 109.4(4) . . ?
O173 C173 C172 111.1(4) . . ?
O173 C173 C174 107.8(4) . . ?
C172 C173 C174 108.0(4) . . ?
O174 C174 C173 108.5(4) . . ?
O174 C174 C175 108.4(3) . . ?
C173 C174 C175 110.8(4) . . ?
O175 C175 C176 105.2(4) . . ?
O175 C175 C174 110.5(3) . . ?
C176 C175 C174 113.5(4) . . ?
C111 O174 C174 117.5(4) . . ?
O176 C176 C175 110.0(4) . . ?
C832 C831 C836 108.7(6) . . ?
C839 C832 C831 111.6(6) . . ?
C839 C832 C833 109.4(7) . . ?
C831 C832 C833 109.0(6) . . ?
C834 C833 C832 107.9(6) . . ?
C835 C834 C833 109.4(7) . . ?
C835 C834 C840 108.7(7) . . ?
C833 C834 C840 109.4(8) . . ?
C836 C835 C834 111.9(6) . . ?
C835 C836 C837 109.1(7) . . ?
C835 C836 C831 107.0(6) . . ?
C837 C836 C831 110.7(7) . . ?
C838 C837 C836 110.0(6) . . ?
C840 C838 C837 111.9(7) . . ?
C840 C838 C839 107.8(7) . . ?
C837 C838 C839 107.5(7) . . ?
C832 C839 C838 110.2(6) . . ?
C838 C840 C834 110.1(6) . . ?
C846 C841 C842 110.7(6) . . ?
C843 C842 C849 109.5(7) . . ?
C843 C842 C841 108.5(7) . . ?
C849 C842 C841 109.5(7) . . ?
C842 C843 C844 109.3(6) . . ?
C850 C844 C845 109.7(7) . . ?
C850 C844 C843 109.8(7) . . ?
C845 C844 C843 109.3(7) . . ?
C844 C845 C846 109.4(7) . . ?
C847 C846 C841 108.5(7) . . ?
C847 C846 C845 109.2(7) . . ?
C841 C846 C845 109.7(7) . . ?
C846 C847 C848 109.9(7) . . ?
C849 C848 C850 107.7(7) . . ?
C849 C848 C847 110.8(7) . . ?
C850 C848 C847 109.4(8) . . ?
C848 C849 C842 109.6(6) . . ?
C844 C850 C848 109.8(7) . . ?
C211 O215 C215 114.9(3) . . ?
O215 C211 O274 110.3(4) . . ?
O215 C211 C212 109.8(4) . . ?
O274 C211 C212 107.8(3) . . ?
O212 C212 C211 111.5(4) . . ?
O212 C212 C213 111.2(3) . . ?
C211 C212 C213 109.7(4) . . ?
O213 C213 C214 108.5(4) . . ?
O213 C213 C212 111.3(4) . . ?
C214 C213 C212 108.6(3) . . ?
O214 C214 C213 107.6(3) . . ?
O214 C214 C215 107.6(4) . . ?
C213 C214 C215 111.7(4) . . ?
O215 C215 C216 107.6(4) . . ?
O215 C215 C214 110.9(4) . . ?
C216 C215 C214 112.4(4) . . ?
C221 O214 C214 117.6(3) . . ?
O216 C216 C215 112.6(4) . . ?
C221 O225 C225 114.1(3) . . ?
O225 C221 O214 110.9(4) . . ?
O225 C221 C222 111.3(4) . . ?
O214 C221 C222 106.5(4) . . ?
O222 C222 C223 112.0(4) . . ?
O222 C222 C221 112.1(4) . . ?
C223 C222 C221 108.8(4) . . ?
O223 C223 C222 111.5(4) . . ?
O223 C223 C224 106.9(4) . . ?
C222 C223 C224 109.4(4) . . ?
O224 C224 C225 108.1(3) . . ?
O224 C224 C223 108.4(3) . . ?
C225 C224 C223 110.7(4) . . ?
O225 C225 C226 106.3(3) . . ?
O225 C225 C224 110.7(3) . . ?
C226 C225 C224 114.3(4) . . ?
C231 O224 C224 116.9(3) . . ?
O226 C226 C225 110.9(4) . . ?
C231 O235 C235 114.6(3) . . ?
O235 C231 O224 109.9(3) . . ?
O235 C231 C232 111.0(4) . . ?
O224 C231 C232 108.7(4) . . ?
O232 C232 C233 111.4(4) . . ?
O232 C232 C231 111.3(4) . . ?
C233 C232 C231 110.0(4) . . ?
O233 C233 C232 111.3(3) . . ?
O233 C233 C234 108.9(4) . . ?
C232 C233 C234 108.6(4) . . ?
O234 C234 C233 108.7(3) . . ?
O234 C234 C235 109.0(3) . . ?
C233 C234 C235 109.9(4) . . ?
O235 C235 C236 106.3(4) . . ?
O235 C235 C234 109.3(3) . . ?
C236 C235 C234 113.4(4) . . ?
C241 O234 C234 117.5(3) . . ?
O236 C236 C235 112.5(4) . . ?
C241 O245 C245 113.9(3) . . ?
O234 C241 O245 110.6(3) . . ?
O234 C241 C242 107.3(4) . . ?
O245 C241 C242 110.9(4) . . ?
O242 C242 C243 113.5(4) . . ?
O242 C242 C241 110.5(4) . . ?
C243 C242 C241 109.5(3) . . ?
O243 C243 C242 109.0(3) . . ?
O243 C243 C244 110.2(4) . . ?
C242 C243 C244 108.6(4) . . ?
O244 C244 C245 108.3(3) . . ?
O244 C244 C243 106.2(4) . . ?
C245 C244 C243 112.7(4) . . ?
O245 C245 C246 105.3(4) . . ?
O245 C245 C244 111.2(3) . . ?
C246 C245 C244 114.2(4) . . ?
C251 O244 C244 119.5(4) . . ?
O246 C246 C245 111.1(3) . . ?
C251 O255 C255 111.8(3) . . ?
O244 C251 O255 110.5(4) . . ?
O244 C251 C252 108.9(4) . . ?
O255 C251 C252 110.3(4) . . ?
O252 C252 C253 110.1(4) . . ?
O252 C252 C251 108.9(4) . . ?
C253 C252 C251 109.6(4) . . ?
O253 C253 C252 111.2(3) . . ?
O253 C253 C254 108.5(4) . . ?
C252 C253 C254 109.0(4) . . ?
O254 C254 C253 109.4(4) . . ?
O254 C254 C255 109.2(4) . . ?
C253 C254 C255 109.2(4) . . ?
O255 C255 C256 109.3(4) . . ?
O255 C255 C280 105.3(6) . . ?
C256 C255 C280 9.9(6) . . ?
O255 C255 C254 109.7(4) . . ?
C256 C255 C254 111.4(4) . . ?
C280 C255 C254 121.2(6) . . ?
C254 O254 C261 117.3(4) . . ?
O256 C256 C255 112.0(5) . . ?
O281 C280 C255 113.6(9) . . ?
C261 O265 C265 115.0(3) . . ?
O265 C261 O254 111.6(4) . . ?
O265 C261 C262 109.7(4) . . ?
O254 C261 C262 106.9(3) . . ?
O262 C262 C261 110.8(4) . . ?
O262 C262 C263 112.0(3) . . ?
C261 C262 C263 110.1(4) . . ?
O263 C263 C264 112.3(4) . . ?
O263 C263 C262 108.2(4) . . ?
C264 C263 C262 107.2(3) . . ?
O264 C264 C263 108.3(3) . . ?
O264 C264 C265 107.1(4) . . ?
C263 C264 C265 110.9(4) . . ?
O265 C265 C266 105.1(3) . . ?
O265 C265 C264 111.5(4) . . ?
C266 C265 C264 112.4(4) . . ?
C271 O264 C264 116.9(3) . . ?
O266 C266 C265 112.1(4) . . ?
C275 O275 C271 116.1(3) . . ?
O275 C271 O264 110.9(4) . . ?
O275 C271 C272 110.0(4) . . ?
O264 C271 C272 107.6(3) . . ?
O272 C272 C273 110.7(3) . . ?
O272 C272 C271 109.8(4) . . ?
C273 C272 C271 110.7(4) . . ?
O273 C273 C274 109.4(4) . . ?
O273 C273 C272 110.7(4) . . ?
C274 C273 C272 108.0(3) . . ?
O274 C274 C273 108.9(3) . . ?
O274 C274 C275 107.7(4) . . ?
C273 C274 C275 110.4(4) . . ?
O275 C275 C276 106.2(3) . . ?
O275 C275 C274 112.8(4) . . ?
C276 C275 C274 110.8(4) . . ?
C211 O274 C274 118.5(3) . . ?
O276 C276 C275 109.3(4) . . ?
C802 C801 C806 109.3(5) . . ?
C801 C802 C803 110.9(6) . . ?
C801 C802 C809 110.4(6) . . ?
C803 C802 C809 108.8(6) . . ?
C802 C803 C804 110.1(5) . . ?
C805 C804 C810 111.8(6) . . ?
C805 C804 C803 109.7(6) . . ?
C810 C804 C803 107.1(6) . . ?
C804 C805 C806 109.7(5) . . ?
C805 C806 C807 110.0(6) . . ?
C805 C806 C801 109.4(5) . . ?
C807 C806 C801 106.8(6) . . ?
C806 C807 C808 111.8(5) . . ?
C807 C808 C810 109.4(6) . . ?
C807 C808 C809 107.2(6) . . ?
C810 C808 C809 111.1(6) . . ?
C802 C809 C808 107.9(5) . . ?
C804 C810 C808 108.9(5) . . ?
C311 O315 C315 114.3(3) . . ?
O374 C311 O315 111.1(3) . . ?
O374 C311 C312 107.6(4) . . ?
O315 C311 C312 108.8(4) . . ?
O312 C312 C313 111.4(4) . . ?
O312 C312 C311 109.4(4) . . ?
C313 C312 C311 109.9(4) . . ?
O313 C313 C312 112.1(3) . . ?
O313 C313 C314 107.0(4) . . ?
C312 C313 C314 107.9(4) . . ?
O314 C314 C313 107.9(4) . . ?
O314 C314 C315 108.8(3) . . ?
C313 C314 C315 110.2(4) . . ?
O315 C315 C316 106.4(4) . . ?
O315 C315 C314 110.6(3) . . ?
C316 C315 C314 112.7(4) . . ?
C321 O314 C314 117.3(3) . . ?
O316 C316 C315 110.5(3) . . ?
C321 O325 C325 113.4(3) . . ?
O325 C321 O314 109.8(4) . . ?
O325 C321 C322 111.3(4) . . ?
O314 C321 C322 107.6(4) . . ?
O322 C322 C323 111.6(4) . . ?
O322 C322 C321 112.4(4) . . ?
C323 C322 C321 110.5(4) . . ?
O323 C323 C322 109.7(4) . . ?
O323 C323 C324 110.7(4) . . ?
C322 C323 C324 108.7(4) . . ?
O324 C324 C325 109.6(4) . . ?
O324 C324 C323 108.0(4) . . ?
C325 C324 C323 109.9(4) . . ?
O325 C325 C324 111.1(4) . . ?
O325 C325 C326 105.7(4) . . ?
C324 C325 C326 113.2(4) . . ?
C331 O324 C324 119.1(3) . . ?
O326 C326 C325 109.6(4) . . ?
C331 O335 C335 114.8(3) . . ?
O324 C331 O335 111.1(4) . . ?
O324 C331 C332 107.7(3) . . ?
O335 C331 C332 109.4(4) . . ?
O332 C332 C331 111.2(4) . . ?
O332 C332 C333 110.0(3) . . ?
C331 C332 C333 108.3(4) . . ?
O333 C333 C334 106.4(4) . . ?
O333 C333 C332 110.6(4) . . ?
C334 C333 C332 109.1(3) . . ?
O334 C334 C333 108.8(3) . . ?
O334 C334 C335 109.4(4) . . ?
C333 C334 C335 111.6(4) . . ?
O335 C335 C336 106.8(4) . . ?
O335 C335 C334 111.7(4) . . ?
C336 C335 C334 113.2(4) . . ?
C334 O334 C341 117.2(4) . . ?
O336 C336 C335 111.7(4) . . ?
C341 O345 C345 115.4(3) . . ?
O345 C341 O334 110.9(4) . . ?
O345 C341 C342 109.9(4) . . ?
O334 C341 C342 107.9(4) . . ?
O342 C342 C343 112.5(4) . . ?
O342 C342 C341 112.4(4) . . ?
C343 C342 C341 110.1(4) . . ?
O343 C343 C344 109.2(4) . . ?
O343 C343 C342 110.5(4) . . ?
C344 C343 C342 109.5(4) . . ?
O344 C344 C343 109.3(3) . . ?
O344 C344 C345 108.8(4) . . ?
C343 C344 C345 110.0(4) . . ?
O345 C345 C346 106.2(4) . . ?
O345 C345 C344 109.7(4) . . ?
C346 C345 C344 111.3(4) . . ?
C351 O344 C344 117.0(4) . . ?
O346 C346 C345 113.8(5) . . ?
C351 O355 C355 115.5(3) . . ?
O344 C351 O355 110.2(4) . . ?
O344 C351 C352 107.6(4) . . ?
O355 C351 C352 108.7(4) . . ?
O352 C352 C353 111.6(4) . . ?
O352 C352 C351 109.8(4) . . ?
C353 C352 C351 110.1(4) . . ?
O353 C353 C354 111.2(4) . . ?
O353 C353 C352 108.3(4) . . ?
C354 C353 C352 107.8(4) . . ?
O354 C354 C353 106.9(3) . . ?
O354 C354 C355 109.4(4) . . ?
C353 C354 C355 112.0(4) . . ?
O355 C355 C356 106.2(4) . . ?
O355 C355 C354 110.3(4) . . ?
C356 C355 C354 114.3(4) . . ?
C361 O354 C354 118.2(4) . . ?
O356 C356 C355 111.2(4) . . ?
C361 O365 C365 114.1(3) . . ?
O365 C361 O354 109.9(4) . . ?
O365 C361 C362 108.7(4) . . ?
O354 C361 C362 108.5(4) . . ?
O362 C362 C363 110.8(4) . . ?
O362 C362 C361 110.0(4) . . ?
C363 C362 C361 111.5(4) . . ?
O363 C363 C362 107.5(4) . . ?
O363 C363 C364 110.3(4) . . ?
C362 C363 C364 109.7(4) . . ?
O364 C364 C363 109.6(4) . . ?
O364 C364 C365 108.0(4) . . ?
C363 C364 C365 108.7(4) . . ?
O365 C365 C380 119.3(7) . . ?
O365 C365 C366 104.1(4) . . ?
C380 C365 C366 19.1(6) . . ?
O365 C365 C364 110.2(3) . . ?
C380 C365 C364 111.8(6) . . ?
C366 C365 C364 110.8(4) . . ?
C364 O364 C371 118.3(4) . . ?
O366 C366 C365 110.2(4) . . ?
O381 C380 C365 109.4(9) . . ?
C371 O375 C375 113.7(4) . . ?
O375 C371 O364 111.1(3) . . ?
O375 C371 C372 110.8(4) . . ?
O364 C371 C372 108.0(4) . . ?
O372 C372 C373 111.3(4) . . ?
O372 C372 C371 109.9(4) . . ?
C373 C372 C371 109.9(4) . . ?
O373 C373 C372 107.7(3) . . ?
O373 C373 C374 111.8(4) . . ?
C372 C373 C374 107.4(4) . . ?
O374 C374 C373 107.6(4) . . ?
O374 C374 C375 109.0(3) . . ?
C373 C374 C375 111.4(4) . . ?
O375 C375 C374 111.0(3) . . ?
O375 C375 C376 107.4(4) . . ?
C374 C375 C376 112.3(4) . . ?
C311 O374 C374 118.4(4) . . ?
O376 C376 C375 112.3(4) . . ?
C812 C811 C816 110.1(6) . . ?
C819 C812 C811 109.3(6) . . ?
C819 C812 C813 108.8(7) . . ?
C811 C812 C813 109.0(6) . . ?
C814 C813 C812 109.3(6) . . ?
C820 C814 C815 110.0(6) . . ?
C820 C814 C813 108.3(6) . . ?
C815 C814 C813 110.4(7) . . ?
C816 C815 C814 109.9(6) . . ?
C815 C816 C817 109.2(7) . . ?
C815 C816 C811 107.3(6) . . ?
C817 C816 C811 111.2(6) . . ?
C816 C817 C818 109.5(6) . . ?
C820 C818 C817 109.8(6) . . ?
C820 C818 C819 109.5(6) . . ?
C817 C818 C819 109.0(7) . . ?
C812 C819 C818 110.3(6) . . ?
C818 C820 C814 109.4(6) . . ?
C822 C821 C826 109.6(5) . . ?
C829 C822 C823 109.6(6) . . ?
C829 C822 C821 108.4(6) . . ?
C823 C822 C821 109.3(6) . . ?
C822 C823 C824 110.0(6) . . ?
C823 C824 C830 109.9(6) . . ?
C823 C824 C825 110.9(6) . . ?
C830 C824 C825 107.0(7) . . ?
C826 C825 C824 109.7(6) . . ?
C825 C826 C821 109.7(6) . . ?
C825 C826 C827 108.2(6) . . ?
C821 C826 C827 111.2(6) . . ?
C828 C827 C826 108.3(6) . . ?
C827 C828 C829 109.3(6) . . ?
C827 C828 C830 109.1(6) . . ?
C829 C828 C830 110.3(6) . . ?
C822 C829 C828 110.6(6) . . ?
C828 C830 C824 109.3(6) . . ?
C411 O415 C415 114.6(3) . . ?
O474 C411 O415 110.6(4) . . ?
O474 C411 C412 109.2(4) . . ?
O415 C411 C412 108.8(4) . . ?
O412 C412 C413 110.9(4) . . ?
O412 C412 C411 109.4(4) . . ?
C413 C412 C411 110.3(4) . . ?
O413 C413 C412 110.3(4) . . ?
O413 C413 C414 109.4(4) . . ?
C412 C413 C414 108.1(4) . . ?
O414 C414 C415 110.6(4) . . ?
O414 C414 C413 107.0(4) . . ?
C415 C414 C413 110.4(4) . . ?
O415 C415 C416 102.1(6) . . ?
O415 C415 C480 110.9(4) . . ?
C416 C415 C480 16.1(6) . . ?
O415 C415 C414 110.9(4) . . ?
C416 C415 C414 107.5(6) . . ?
C480 C415 C414 114.4(4) . . ?
C421 O414 C414 117.6(4) . . ?
O416 C416 C415 120.0(9) . . ?
O481 C480 C415 111.6(5) . . ?
C421 O425 C425 113.2(3) . . ?
O414 C421 O425 111.6(4) . . ?
O414 C421 C422 107.5(4) . . ?
O425 C421 C422 109.0(4) . . ?
O422 C422 C421 110.4(4) . . ?
O422 C422 C423 111.7(4) . . ?
C421 C422 C423 110.4(4) . . ?
O423 C423 C424 110.9(4) . . ?
O423 C423 C422 109.3(4) . . ?
C424 C423 C422 108.4(4) . . ?
O424 C424 C423 108.8(4) . . ?
O424 C424 C425 108.8(4) . . ?
C423 C424 C425 110.2(4) . . ?
O425 C425 C426 105.3(4) . . ?
O425 C425 C424 110.6(4) . . ?
C426 C425 C424 112.8(4) . . ?
C431 O424 C424 118.2(4) . . ?
O426 C426 C425 110.5(4) . . ?
C431 O435 C435 115.1(4) . . ?
O435 C431 O424 111.0(4) . . ?
O435 C431 C432 109.9(4) . . ?
O424 C431 C432 108.7(4) . . ?
O432 C432 C433 110.2(4) . . ?
O432 C432 C431 109.1(4) . . ?
C433 C432 C431 110.1(4) . . ?
O433 C433 C432 110.3(4) . . ?
O433 C433 C434 107.8(4) . . ?
C432 C433 C434 108.6(4) . . ?
O434 C434 C433 110.1(4) . . ?
O434 C434 C435 110.2(4) . . ?
C433 C434 C435 110.2(4) . . ?
O435 C435 C436 107.2(4) . . ?
O435 C435 C434 110.9(4) . . ?
C436 C435 C434 110.6(5) . . ?
C434 O434 C441 118.6(4) . . ?
O436 C436 C435 112.9(5) . . ?
C441 O445 C445 114.1(4) . . ?
O445 C441 O434 111.8(3) . . ?
O445 C441 C442 111.2(4) . . ?
O434 C441 C442 107.5(4) . . ?
O442 C442 C441 111.7(4) . . ?
O442 C442 C443 112.3(4) . . ?
C441 C442 C443 109.5(4) . . ?
O443 C443 C442 110.3(4) . . ?
O443 C443 C444 109.4(4) . . ?
C442 C443 C444 109.3(4) . . ?
O444 C444 C443 107.2(4) . . ?
O444 C444 C445 109.1(3) . . ?
C443 C444 C445 111.6(4) . . ?
O445 C445 C446 105.0(4) . . ?
O445 C445 C444 111.3(3) . . ?
C446 C445 C444 113.1(5) . . ?
C444 O444 C451 119.1(4) . . ?
O446 C446 C445 112.0(4) . . ?
C451 O455 C455 114.6(4) . . ?
O455 C451 O444 111.3(4) . . ?
O455 C451 C452 110.0(4) . . ?
O444 C451 C452 108.5(4) . . ?
O452 C452 C453 111.1(4) . . ?
O452 C452 C451 110.1(4) . . ?
C453 C452 C451 109.6(4) . . ?
O453 C453 C452 108.3(4) . . ?
O453 C453 C454 110.9(4) . . ?
C452 C453 C454 107.0(4) . . ?
O454 C454 C455 108.7(4) . . ?
O454 C454 C453 107.7(4) . . ?
C455 C454 C453 111.3(4) . . ?
O455 C455 C454 110.3(4) . . ?
O455 C455 C456 106.1(4) . . ?
C454 C455 C456 111.1(4) . . ?
C461 O454 C454 118.6(4) . . ?
O456 C456 C455 111.8(4) . . ?
C461 O465 C465 114.0(3) . . ?
O465 C461 O454 111.3(4) . . ?
O465 C461 C462 109.9(4) . . ?
O454 C461 C462 108.8(3) . . ?
O462 C462 C463 111.0(4) . . ?
O462 C462 C461 109.6(4) . . ?
C463 C462 C461 109.4(4) . . ?
O463 C463 C462 107.6(4) . . ?
O463 C463 C464 111.2(4) . . ?
C462 C463 C464 106.8(3) . . ?
O464 C464 C465 109.2(4) . . ?
O464 C464 C463 107.5(3) . . ?
C465 C464 C463 111.4(4) . . ?
O465 C465 C466 107.9(4) . . ?
O465 C465 C464 110.7(4) . . ?
C466 C465 C464 111.3(4) . . ?
C471 O464 C464 117.5(3) . . ?
O466 C466 C465 112.8(4) . . ?
C471 O475 C475 116.2(3) . . ?
O475 C471 O464 110.7(4) . . ?
O475 C471 C472 110.2(4) . . ?
O464 C471 C472 107.5(3) . . ?
O472 C472 C473 112.5(4) . . ?
O472 C472 C471 109.8(4) . . ?
C473 C472 C471 109.4(4) . . ?
O473 C473 C472 110.1(4) . . ?
O473 C473 C474 109.4(4) . . ?
C472 C473 C474 108.1(4) . . ?
O474 C474 C473 107.2(3) . . ?
O474 C474 C475 109.7(4) . . ?
C473 C474 C475 111.8(4) . . ?
O475 C475 C476 106.1(4) . . ?
O475 C475 C474 111.9(4) . . ?
C476 C475 C474 112.9(4) . . ?
C411 O474 C474 118.9(4) . . ?
O476 C476 C475 110.3(4) . . ?
C872 C871 C876 109.4(6) . . ?
C879 C872 C871 110.8(7) . . ?
C879 C872 C873 108.8(6) . . ?
C871 C872 C873 108.1(6) . . ?
C874 C873 C872 110.2(6) . . ?
C880 C874 C875 111.0(7) . . ?
C880 C874 C873 107.9(7) . . ?
C875 C874 C873 109.2(6) . . ?
C876 C875 C874 109.4(6) . . ?
C875 C876 C877 109.5(7) . . ?
C875 C876 C871 108.9(6) . . ?
C877 C876 C871 109.8(7) . . ?
C878 C877 C876 110.9(6) . . ?
C877 C878 C880 109.0(7) . . ?
C877 C878 C879 108.6(7) . . ?
C880 C878 C879 109.7(7) . . ?
C872 C879 C878 109.6(6) . . ?
C874 C880 C878 109.7(6) . . ?
C882 C881 C886 110.0(5) . . ?
C883 C882 C881 110.3(6) . . ?
C883 C882 C889 111.5(6) . . ?
C881 C882 C889 107.2(6) . . ?
C882 C883 C884 108.7(6) . . ?
C890 C884 C885 110.5(7) . . ?
C890 C884 C883 109.8(7) . . ?
C885 C884 C883 108.0(6) . . ?
C886 C885 C884 109.1(6) . . ?
C885 C886 C887 110.2(6) . . ?
C885 C886 C881 109.8(6) . . ?
C887 C886 C881 108.6(6) . . ?
C888 C887 C886 108.9(6) . . ?
C887 C888 C889 111.9(6) . . ?
C887 C888 C890 108.0(7) . . ?
C889 C888 C890 108.1(7) . . ?
C882 C889 C888 109.2(6) . . ?
C884 C890 C888 110.3(6) . . ?
C511 O515 C515 116.9(3) . . ?
O515 C511 O524 109.9(4) . . ?
O515 C511 C512 109.9(4) . . ?
O524 C511 C512 106.8(4) . . ?
O512 C512 C513 111.2(4) . . ?
O512 C512 C511 110.3(4) . . ?
C513 C512 C511 111.3(4) . . ?
O513 C513 C512 110.0(4) . . ?
O513 C513 C514 110.7(4) . . ?
C512 C513 C514 107.4(4) . . ?
O514 C514 C513 108.3(4) . . ?
O514 C514 C515 108.6(4) . . ?
C513 C514 C515 112.4(4) . . ?
O515 C515 C580 122.2(6) . . ?
O515 C515 C516 104.3(4) . . ?
C580 C515 C516 23.0(5) . . ?
O515 C515 C514 111.9(4) . . ?
C580 C515 C514 111.4(6) . . ?
C516 C515 C514 111.1(4) . . ?
C571 O514 C514 117.9(4) . . ?
O516 C516 C515 110.1(4) . . ?
O581 C580 C515 112.4(10) . . ?
C521 O525 C525 114.9(3) . . ?
O525 C521 O534 112.0(4) . . ?
O525 C521 C522 110.7(4) . . ?
O534 C521 C522 107.3(4) . . ?
O522 C522 C521 111.1(4) . . ?
O522 C522 C523 111.2(4) . . ?
C521 C522 C523 108.3(4) . . ?
O523 C523 C524 110.0(4) . . ?
O523 C523 C522 108.1(4) . . ?
C524 C523 C522 107.3(4) . . ?
O524 C524 C523 107.8(4) . . ?
O524 C524 C525 107.8(4) . . ?
C523 C524 C525 111.0(4) . . ?
O525 C525 C524 111.4(4) . . ?
O525 C525 C526 106.6(4) . . ?
C524 C525 C526 112.2(4) . . ?
C511 O524 C524 116.5(4) . . ?
O526 C526 C525 112.5(4) . . ?
C531 O535 C535 114.6(3) . . ?
O544 C531 O535 109.5(4) . . ?
O544 C531 C532 108.2(4) . . ?
O535 C531 C532 109.3(4) . . ?
O532 C532 C533 111.0(4) . . ?
O532 C532 C531 108.9(4) . . ?
C533 C532 C531 110.2(4) . . ?
O533 C533 C532 110.3(4) . . ?
O533 C533 C534 108.2(4) . . ?
C532 C533 C534 108.2(4) . . ?
O534 C534 C535 108.2(4) . . ?
O534 C534 C533 108.7(4) . . ?
C535 C534 C533 110.2(4) . . ?
O535 C535 C536 105.6(4) . . ?
O535 C535 C534 109.8(4) . . ?
C536 C535 C534 111.8(5) . . ?
C521 O534 C534 119.2(4) . . ?
O536 C536 C535 110.1(4) . . ?
C541 O545 C545 114.5(4) . . ?
O545 C541 O554 110.6(3) . . ?
O545 C541 C542 109.8(4) . . ?
O554 C541 C542 107.2(4) . . ?
O542 C542 C543 112.8(4) . . ?
O542 C542 C541 109.1(4) . . ?
C543 C542 C541 109.7(4) . . ?
O543 C543 C542 110.4(4) . . ?
O543 C543 C544 108.5(4) . . ?
C542 C543 C544 108.5(4) . . ?
O544 C544 C543 108.7(4) . . ?
O544 C544 C545 109.2(3) . . ?
C543 C544 C545 109.4(4) . . ?
O545 C545 C546 104.9(4) . . ?
O545 C545 C544 110.5(4) . . ?
C546 C545 C544 112.1(4) . . ?
C531 O544 C544 117.3(4) . . ?
O546 C546 C545 110.2(4) . . ?
C551 O555 C555 115.1(4) . . ?
O555 C551 O564 109.7(3) . . ?
O555 C551 C552 109.5(4) . . ?
O564 C551 C552 107.9(4) . . ?
O552 C552 C553 110.3(4) . . ?
O552 C552 C551 109.2(4) . . ?
C553 C552 C551 109.8(4) . . ?
O553 C553 C552 109.8(4) . . ?
O553 C553 C554 110.4(4) . . ?
C552 C553 C554 108.9(4) . . ?
O554 C554 C553 108.0(4) . . ?
O554 C554 C555 108.3(3) . . ?
C553 C554 C555 111.4(4) . . ?
O555 C555 C556 107.2(4) . . ?
O555 C555 C554 111.0(3) . . ?
C556 C555 C554 112.7(4) . . ?
C541 O554 C554 117.5(4) . . ?
O556 C556 C555 110.5(4) . . ?
C561 O565 C565 114.5(4) . . ?
O574 C561 O565 110.6(4) . . ?
O574 C561 C562 107.6(4) . . ?
O565 C561 C562 110.4(4) . . ?
O562 C562 C563 112.1(4) . . ?
O562 C562 C561 110.6(4) . . ?
C563 C562 C561 109.8(4) . . ?
O563 C563 C562 109.0(4) . . ?
O563 C563 C564 110.7(4) . . ?
C562 C563 C564 109.6(4) . . ?
O564 C564 C563 109.2(4) . . ?
O564 C564 C565 107.5(4) . . ?
C563 C564 C565 109.8(4) . . ?
O565 C565 C566 108.1(4) . . ?
O565 C565 C564 109.0(4) . . ?
C566 C565 C564 113.4(4) . . ?
C564 O564 C551 116.6(4) . . ?
O566 C566 C565 113.4(4) . . ?
C575 O575 C571 114.4(3) . . ?
O514 C571 O575 110.8(4) . . ?
O514 C571 C572 109.4(4) . . ?
O575 C571 C572 109.1(4) . . ?
O572 C572 C573 111.2(4) . . ?
O572 C572 C571 109.7(4) . . ?
C573 C572 C571 109.9(4) . . ?
O573 C573 C572 109.2(4) . . ?
O573 C573 C574 109.8(4) . . ?
C572 C573 C574 108.6(4) . . ?
O574 C574 C573 106.6(3) . . ?
O574 C574 C575 109.4(4) . . ?
C573 C574 C575 111.5(4) . . ?
O575 C575 C576 106.7(4) . . ?
O575 C575 C574 110.9(4) . . ?
C576 C575 C574 113.2(4) . . ?
C561 O574 C574 117.6(4) . . ?
O576 C576 C575 111.0(4) . . ?
C852 C851 C856 110.2(6) . . ?
C859 C852 C851 108.6(7) . . ?
C859 C852 C853 111.0(7) . . ?
C851 C852 C853 109.3(6) . . ?
C852 C853 C854 108.5(6) . . ?
C855 C854 C860 108.9(7) . . ?
C855 C854 C853 109.6(7) . . ?
C860 C854 C853 108.9(6) . . ?
C856 C855 C854 109.8(6) . . ?
C855 C856 C857 109.2(6) . . ?
C855 C856 C851 107.2(6) . . ?
C857 C856 C851 111.5(6) . . ?
C858 C857 C856 109.7(6) . . ?
C860 C858 C857 107.5(6) . . ?
C860 C858 C859 109.4(7) . . ?
C857 C858 C859 109.9(6) . . ?
C852 C859 C858 110.0(6) . . ?
C858 C860 C854 111.1(6) . . ?
C862 C861 C866 109.4(6) . . ?
C861 C862 C863 110.0(7) . . ?
C861 C862 C869 109.7(7) . . ?
C863 C862 C869 109.1(7) . . ?
C864 C863 C862 109.7(7) . . ?
C863 C864 C865 111.0(7) . . ?
C863 C864 C870 108.8(7) . . ?
C865 C864 C870 108.6(7) . . ?
C864 C865 C866 108.9(7) . . ?
C867 C866 C865 109.4(7) . . ?
C867 C866 C861 109.4(7) . . ?
C865 C866 C861 109.9(7) . . ?
C866 C867 C868 109.5(7) . . ?
C869 C868 C867 109.4(7) . . ?
C869 C868 C870 110.8(7) . . ?
C867 C868 C870 108.4(8) . . ?
C862 C869 C868 108.9(7) . . ?
C868 C870 C864 109.4(7) . . ?
C611 O615 C615 113.6(4) . . ?
O674 C611 O615 111.6(4) . . ?
O674 C611 C612 108.9(4) . . ?
O615 C611 C612 109.3(4) . . ?
O612 C612 C613 111.8(4) . . ?
O612 C612 C611 109.9(4) . . ?
C613 C612 C611 109.5(4) . . ?
O613 C613 C612 109.5(4) . . ?
O613 C613 C614 108.7(4) . . ?
C612 C613 C614 109.3(4) . . ?
O614 C614 C613 109.9(4) . . ?
O614 C614 C615 109.3(4) . . ?
C613 C614 C615 109.6(4) . . ?
O615 C615 C681 109.8(7) . . ?
O615 C615 C680 90.2(6) . . ?
C681 C615 C680 31.5(7) . . ?
O615 C615 C614 110.5(4) . . ?
C681 C615 C614 124.1(6) . . ?
C680 C615 C614 113.6(5) . . ?
O615 C615 C616 111.3(6) . . ?
C681 C615 C616 18.2(5) . . ?
C680 C615 C616 21.8(6) . . ?
C614 C615 C616 108.9(5) . . ?
C614 O614 C621 118.7(4) . . ?
O616 C616 C615 112.7(6) . . ?
O683 C680 C615 111.5(8) . . ?
O682 C681 C615 112.8(9) . . ?
C621 O625 C625 115.1(3) . . ?
O625 C621 O614 110.7(4) . . ?
O625 C621 C622 110.9(4) . . ?
O614 C621 C622 107.9(4) . . ?
O622 C622 C621 112.4(4) . . ?
O622 C622 C623 111.3(4) . . ?
C621 C622 C623 110.3(4) . . ?
O623 C623 C622 108.9(4) . . ?
O623 C623 C624 111.3(4) . . ?
C622 C623 C624 107.7(4) . . ?
O624 C624 C625 107.8(4) . . ?
O624 C624 C623 109.3(4) . . ?
C625 C624 C623 110.5(4) . . ?
O625 C625 C626 106.0(4) . . ?
O625 C625 C624 111.5(4) . . ?
C626 C625 C624 111.5(4) . . ?
C631 O624 C624 117.6(4) . . ?
O626 C626 C625 113.8(4) . . ?
C631 O635 C635 115.7(3) . . ?
O635 C631 O624 113.0(4) . . ?
O635 C631 C632 109.1(4) . . ?
O624 C631 C632 108.8(4) . . ?
O632 C632 C633 111.9(4) . . ?
O632 C632 C631 109.3(4) . . ?
C633 C632 C631 108.5(4) . . ?
O633 C633 C632 109.8(4) . . ?
O633 C633 C634 110.0(4) . . ?
C632 C633 C634 107.9(4) . . ?
O634 C634 C633 108.1(4) . . ?
O634 C634 C635 109.1(4) . . ?
C633 C634 C635 110.3(4) . . ?
O635 C635 C634 112.1(4) . . ?
O635 C635 C636 105.7(4) . . ?
C634 C635 C636 110.6(4) . . ?
C641 O634 C634 119.1(4) . . ?
O636 C636 C635 109.6(4) . . ?
C641 O645 C645 114.6(3) . . ?
O645 C641 O634 110.3(4) . . ?
O645 C641 C642 110.5(4) . . ?
O634 C641 C642 108.2(4) . . ?
O642 C642 C643 113.0(4) . . ?
O642 C642 C641 111.4(4) . . ?
C643 C642 C641 109.0(4) . . ?
O643 C643 C644 108.7(4) . . ?
O643 C643 C642 111.5(4) . . ?
C644 C643 C642 109.1(4) . . ?
O644 C644 C645 107.8(4) . . ?
O644 C644 C643 108.0(4) . . ?
C645 C644 C643 112.3(4) . . ?
O645 C645 C644 111.8(4) . . ?
O645 C645 C683 115.7(7) . . ?
C644 C645 C683 122.8(6) . . ?
O645 C645 C646 105.6(4) . . ?
C644 C645 C646 111.0(4) . . ?
C683 C645 C646 26.6(7) . . ?
C651 O644 C644 119.0(4) . . ?
O646 C646 C645 114.8(5) . . ?
O684 C683 C645 114.9(12) . . ?
C651 O655 C655 113.8(3) . . ?
O644 C651 O655 112.1(4) . . ?
O644 C651 C652 107.2(4) . . ?
O655 C651 C652 109.6(4) . . ?
O652 C652 C653 112.2(4) . . ?
O652 C652 C651 110.4(4) . . ?
C653 C652 C651 110.3(4) . . ?
O653 C653 C652 110.5(4) . . ?
O653 C653 C654 109.5(4) . . ?
C652 C653 C654 107.6(4) . . ?
O654 C654 C653 107.5(4) . . ?
O654 C654 C655 109.3(4) . . ?
C653 C654 C655 110.3(4) . . ?
O655 C655 C656 106.5(3) . . ?
O655 C655 C654 109.9(3) . . ?
C656 C655 C654 112.6(4) . . ?
C654 O654 C661 117.2(3) . . ?
O656 C656 C655 111.3(4) . . ?
C661 O665 C665 114.6(3) . . ?
O665 C661 O654 110.8(3) . . ?
O665 C661 C662 111.1(4) . . ?
O654 C661 C662 107.8(4) . . ?
O662 C662 C663 111.1(4) . . ?
O662 C662 C661 109.7(4) . . ?
C663 C662 C661 111.0(4) . . ?
O663 C663 C662 112.9(4) . . ?
O663 C663 C664 107.6(4) . . ?
C662 C663 C664 108.3(4) . . ?
O664 C664 C663 108.5(4) . . ?
O664 C664 C665 109.1(3) . . ?
C663 C664 C665 110.6(4) . . ?
O665 C665 C666 107.7(4) . . ?
O665 C665 C664 108.5(3) . . ?
C666 C665 C664 113.6(4) . . ?
C671 O664 C664 117.6(4) . . ?
O666 C666 C665 112.6(4) . . ?
C671 O675 C675 114.1(3) . . ?
O664 C671 O675 111.5(3) . . ?
O664 C671 C672 107.2(4) . . ?
O675 C671 C672 109.9(4) . . ?
O672 C672 C673 112.9(4) . . ?
O672 C672 C671 109.7(4) . . ?
C673 C672 C671 109.0(4) . . ?
O673 C673 C672 110.2(4) . . ?
O673 C673 C674 108.2(4) . . ?
C672 C673 C674 109.9(4) . . ?
O674 C674 C673 107.3(4) . . ?
O674 C674 C675 109.2(4) . . ?
C673 C674 C675 111.8(4) . . ?
O675 C675 C676 105.7(4) . . ?
O675 C675 C674 111.4(3) . . ?
C676 C675 C674 113.7(4) . . ?
C611 O674 C674 119.8(4) . . ?
O676 C676 C675 110.8(4) . . ?
C892 C891 C896 109.5(6) . . ?
C891 C892 C893 109.7(7) . . ?
C891 C892 C899 110.8(8) . . ?
C893 C892 C899 108.3(7) . . ?
C894 C893 C892 109.3(6) . . ?
C893 C894 C900 110.1(8) . . ?
C893 C894 C895 109.3(7) . . ?
C900 C894 C895 109.1(8) . . ?
C896 C895 C894 110.0(6) . . ?
C897 C896 C895 109.6(7) . . ?
C897 C896 C891 108.7(7) . . ?
C895 C896 C891 109.1(8) . . ?
C896 C897 C898 110.0(7) . . ?
C900 C898 C897 110.0(7) . . ?
C900 C898 C899 108.8(7) . . ?
C897 C898 C899 109.6(7) . . ?
C892 C899 C898 109.3(7) . . ?
C898 C900 C894 109.0(7) . . ?
C902 C901 C906 109.9(6) . . ?
C901 C902 C909 109.9(8) . . ?
C901 C902 C903 109.5(7) . . ?
C909 C902 C903 109.3(7) . . ?
C902 C903 C904 109.1(6) . . ?
C910 C904 C903 110.1(7) . . ?
C910 C904 C905 108.9(8) . . ?
C903 C904 C905 109.2(7) . . ?
C906 C905 C904 110.2(6) . . ?
C905 C906 C901 108.5(8) . . ?
C905 C906 C907 109.4(8) . . ?
C901 C906 C907 109.4(7) . . ?
C908 C907 C906 109.6(7) . . ?
C907 C908 C910 109.9(7) . . ?
C907 C908 C909 109.3(7) . . ?
C910 C908 C909 109.0(7) . . ?
C902 C909 C908 109.9(7) . . ?
C908 C910 C904 109.4(7) . . ?
C916 C911 C912 111.1(7) . . ?
C919 C912 C911 109.4(7) . . ?
C919 C912 C913 110.9(7) . . ?
C911 C912 C913 106.8(6) . . ?
C914 C913 C912 111.1(6) . . ?
C915 C914 C913 109.5(7) . . ?
C915 C914 C920 111.1(7) . . ?
C913 C914 C920 107.0(7) . . ?
C914 C915 C916 109.4(6) . . ?
C911 C916 C915 112.2(7) . . ?
C911 C916 C917 108.5(7) . . ?
C915 C916 C917 106.0(7) . . ?
C918 C917 C916 110.4(7) . . ?
C917 C918 C920 111.1(7) . . ?
C917 C918 C919 110.2(8) . . ?
C920 C918 C919 107.9(7) . . ?
C912 C919 C918 108.2(6) . . ?
C918 C920 C914 109.2(6) . . ?
C926 C921 C922 109.4(6) . . ?
C923 C922 C929 110.3(7) . . ?
C923 C922 C921 109.2(7) . . ?
C929 C922 C921 108.3(8) . . ?
C922 C923 C924 110.4(7) . . ?
C930 C924 C923 109.9(7) . . ?
C930 C924 C925 108.6(7) . . ?
C923 C924 C925 108.5(7) . . ?
C926 C925 C924 109.3(6) . . ?
C927 C926 C921 109.1(7) . . ?
C927 C926 C925 109.5(7) . . ?
C921 C926 C925 110.3(8) . . ?
C926 C927 C928 110.0(7) . . ?
C929 C928 C930 110.6(8) . . ?
C929 C928 C927 108.8(7) . . ?
C930 C928 C927 107.5(7) . . ?
C928 C929 C922 109.7(6) . . ?
C924 C930 C928 110.9(7) . . ?
O908 O56W O63W 122.3(13) . . ?
O71W O57W O80W 129.6(7) . . ?
O911 O59W O900 142(3) . . ?
O53W O60W O83W 153.6(9) . . ?
O53W O60W O94W 15.6(8) . . ?
O83W O60W O94W 138.7(10) . . ?
O53W O60W O917 131.2(12) . . ?
O83W O60W O917 62.5(11) . . ?
O94W O60W O917 141.1(13) . . ?
O82W O61W O90W 29.2(10) . . ?
O905 O64W O918 120.9(16) . . ?
O910 O65W O913 120.7(17) . . ?
O81W O67W O909 119(3) . . ?
O902 O68W O88W 95(2) . . ?
O902 O68W O91W 130(2) . . ?
O88W O68W O91W 123.2(10) . . ?
O74W O70W O913 132.0(18) . . ?
O87W O71W O924 27.5(14) . . ?
O87W O71W O57W 146.6(14) . . ?
O924 O71W O57W 123.1(14) . . ?
O73W O76W O919 108.7(18) . . ?
O915 O77W O78W 44(3) . . ?
O915 O78W O77W 34(2) . . ?
O58W O80W O57W 152.5(15) . . ?
O67W O81W O909 35.3(16) . . ?
O61W O82W O90W 122.4(18) . . ?
O60W O83W O917 65.1(11) . . ?
O95W O84W O906 82(4) . . ?
O924 O87W O71W 109(3) . . ?
O924 O87W O97W 25(3) . . ?
O71W O87W O97W 109.8(14) . . ?
O68W O88W O902 32.6(10) . . ?
O82W O90W O17W 139.7(16) . . ?
O82W O90W O61W 28.4(10) . . ?
O17W O90W O61W 113.8(9) . . ?
O28W O93W O29W 141.8(13) . . ?
O84W O95W O906 66(3) . . ?
O921 O97W O924 104(3) . . ?
O921 O97W O87W 107(3) . . ?
O924 O97W O87W 15.7(19) . . ?
O920 O98W O918 71(4) . . ?
O920 O98W O921 101(4) . 1_565 ?
O918 O98W O921 113(3) . 1_565 ?
O59W O900 O911 14.0(11) . . ?
O68W O902 O88W 52.8(16) . . ?
O43W O904 O47W 167(2) . 1_556 ?
O49W O905 O64W 134(2) . . ?
O84W O906 O95W 31.9(19) . . ?
O56W O908 O31W 111.6(18) . . ?
O67W O909 O81W 25.7(13) . . ?
O67W O909 O89W 151(3) . . ?
O81W O909 O89W 129(2) . . ?
O59W O911 O99W 165(4) . . ?
O59W O911 O900 23.8(17) . . ?
O99W O911 O900 153(2) . . ?
O65W O913 O70W 124(2) . . ?
O77W O915 O78W 102(4) . . ?
O83W O917 O60W 52.3(10) . . ?
O98W O918 O920 40(3) . . ?
O98W O918 O64W 136(3) . . ?
O920 O918 O64W 155(4) . . ?
O76W O919 O46W 141(2) . . ?
O98W O920 O918 69(4) . . ?
O98W O920 O921 54(3) . 1_565 ?
O918 O920 O921 93(3) . 1_565 ?
O97W O921 O98W 144(4) . 1_545 ?
O97W O921 O920 136(3) . 1_545 ?
O98W O921 O920 25.3(17) 1_545 1_545 ?
O97W O921 O924 40(2) . . ?
O98W O921 O924 129(3) 1_545 . ?
O920 O921 O924 107(3) 1_545 . ?
O87W O924 O97W 139(5) . . ?
O87W O924 O71W 44(2) . . ?
O97W O924 O71W 127(3) . . ?
O87W O924 O921 136(4) . . ?
O97W O924 O921 36.7(18) . . ?
O71W O924 O921 161(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.082

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 750247'
#TrackingRef 'cdad-compound1-3cif-rev1.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '1(7(C6H10O5)) 1.5(C10H16) 10.1(H2O)'
_chemical_formula_sum            'C109.15 H140 O90.18'
_chemical_formula_weight         2894.81

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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2 2 2(1)'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.156(4)
_cell_length_b                   24.075(5)
_cell_length_c                   32.596(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15032(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8356
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      23.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6065
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34326
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         23.26
_reflns_number_total             5819
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         5819
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     708
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004

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
C111 C 0.7707(2) 0.75865(14) 0.10664(10) 0.0491(10) Uani 1 1 d U . .
H111 H 0.8178 0.7463 0.0992 0.059 Uiso 1 1 calc R . .
C112 C 0.77484(19) 0.79474(15) 0.14481(10) 0.0463(10) Uani 1 1 d U . .
H112 H 0.8033 0.8275 0.1386 0.056 Uiso 1 1 calc R . .
O112 O 0.80679(13) 0.76502(10) 0.17793(7) 0.0568(8) Uani 1 1 d U . .
H11A H 0.8033 0.7315 0.1738 0.085 Uiso 1 1 calc R . .
C113 C 0.70301(19) 0.81344(14) 0.15600(10) 0.0473(10) Uani 1 1 d U . .
H113 H 0.6739 0.7810 0.1620 0.057 Uiso 1 1 calc R . .
O113 O 0.70493(13) 0.84923(9) 0.19129(7) 0.0545(8) Uani 1 1 d U . .
H11B H 0.6980 0.8309 0.2121 0.082 Uiso 1 1 calc R . .
C114 C 0.67169(19) 0.84545(15) 0.12069(10) 0.0460(10) Uani 1 1 d U . .
H114 H 0.6984 0.8796 0.1162 0.055 Uiso 1 1 calc R . .
O114 O 0.60137(12) 0.85908(9) 0.13062(7) 0.0450(7) Uani 1 1 d U . .
C115 C 0.67248(18) 0.81046(15) 0.08155(10) 0.0445(10) Uani 1 1 d U . .
H115 H 0.6398 0.7795 0.0850 0.053 Uiso 1 1 calc R . .
O115 O 0.74138(12) 0.78784(10) 0.07360(7) 0.0516(7) Uani 1 1 d U . .
C116 C 0.6525(2) 0.84224(15) 0.04336(11) 0.0572(12) Uani 1 1 d U . .
H11C H 0.6551 0.8178 0.0198 0.069 Uiso 1 1 calc R . .
H11D H 0.6047 0.8552 0.0458 0.069 Uiso 1 1 calc R . .
O116 O 0.69746(16) 0.88840(12) 0.03726(9) 0.0929(11) Uani 1 1 d U . .
H116 H 0.6934 0.9101 0.0565 0.139 Uiso 1 1 calc R . .
C121 C 0.5791(2) 0.91462(14) 0.12465(10) 0.0471(10) Uani 1 1 d U . .
H121 H 0.6191 0.9374 0.1164 0.056 Uiso 1 1 calc R . .
C122 C 0.55083(19) 0.93584(15) 0.16547(10) 0.0493(11) Uani 1 1 d U . .
H122 H 0.5368 0.9746 0.1616 0.059 Uiso 1 1 calc R . .
O122 O 0.60287(12) 0.93473(9) 0.19612(7) 0.0525(8) Uani 1 1 d U . .
H12A H 0.6189 0.9032 0.1980 0.079 Uiso 1 1 calc R . .
C123 C 0.48716(18) 0.90368(15) 0.17803(10) 0.0450(10) Uani 1 1 d U . .
H123 H 0.5001 0.8648 0.1825 0.054 Uiso 1 1 calc R . .
O123 O 0.45789(13) 0.92563(9) 0.21477(7) 0.0537(8) Uani 1 1 d U . .
H12B H 0.4794 0.9136 0.2346 0.081 Uiso 1 1 calc R . .
C124 C 0.4340(2) 0.90690(15) 0.14370(10) 0.0471(10) Uani 1 1 d U . .
H124 H 0.4186 0.9455 0.1407 0.056 Uiso 1 1 calc R . .
O124 O 0.37437(12) 0.87267(9) 0.15427(7) 0.0443(7) Uani 1 1 d U . .
C125 C 0.46408(19) 0.88695(15) 0.10312(10) 0.0495(11) Uani 1 1 d U . .
H125 H 0.4755 0.8474 0.1054 0.059 Uiso 1 1 calc R . .
O125 O 0.52722(14) 0.91781(10) 0.09430(7) 0.0556(8) Uani 1 1 d U . .
C126 C 0.4156(2) 0.89523(16) 0.06761(11) 0.0637(13) Uani 1 1 d U . .
H12C H 0.4402 0.8870 0.0423 0.076 Uiso 1 1 calc R . .
H12D H 0.3768 0.8696 0.0699 0.076 Uiso 1 1 calc R . .
O126 O 0.38972(16) 0.95077(12) 0.06619(9) 0.0866(10) Uani 1 1 d U . .
H126 H 0.4137 0.9692 0.0504 0.130 Uiso 1 1 calc R . .
C131 C 0.30845(18) 0.89916(14) 0.15447(10) 0.0417(10) Uani 1 1 d U . .
H131 H 0.3145 0.9394 0.1514 0.050 Uiso 1 1 calc R . .
C132 C 0.27490(19) 0.88645(14) 0.19567(10) 0.0473(10) Uani 1 1 d U . .
H132 H 0.2289 0.9043 0.1961 0.057 Uiso 1 1 calc R . .
O132 O 0.31554(13) 0.90986(10) 0.22849(7) 0.0563(8) Uani 1 1 d U . .
H13A H 0.3562 0.8997 0.2263 0.084 Uiso 1 1 calc R . .
C133 C 0.26400(19) 0.82575(14) 0.20111(9) 0.0439(10) Uani 1 1 d U . .
H133 H 0.3095 0.8072 0.2015 0.053 Uiso 1 1 calc R . .
O133 O 0.22725(13) 0.81318(10) 0.23861(7) 0.0568(8) Uani 1 1 d U . .
H13B H 0.2523 0.8203 0.2583 0.085 Uiso 1 1 calc R . .
C134 C 0.22119(19) 0.80324(13) 0.16513(10) 0.0459(10) Uani 1 1 d U . .
H134 H 0.1733 0.8173 0.1672 0.055 Uiso 1 1 calc R . .
O134 O 0.22047(12) 0.74430(9) 0.16886(7) 0.0482(7) Uani 1 1 d U . .
C135 C 0.2514(2) 0.81977(13) 0.12418(10) 0.0446(10) Uani 1 1 d U . .
H135 H 0.2956 0.7999 0.1205 0.054 Uiso 1 1 calc R . .
O135 O 0.26552(13) 0.87856(9) 0.12238(6) 0.0462(7) Uani 1 1 d U . .
C136 C 0.20501(19) 0.80625(15) 0.08842(11) 0.0524(12) Uani 1 1 d U . .
H13C H 0.2267 0.8193 0.0633 0.063 Uiso 1 1 calc R . .
H13D H 0.1996 0.7663 0.0864 0.063 Uiso 1 1 calc R . .
O136 O 0.13748(12) 0.83158(10) 0.09285(7) 0.0559(8) Uani 1 1 d U . .
H136 H 0.1407 0.8651 0.0888 0.084 Uiso 1 1 calc R . .
C141 C 0.15425(19) 0.71571(15) 0.16842(10) 0.0487(11) Uani 1 1 d U . .
H141 H 0.1165 0.7432 0.1689 0.058 Uiso 1 1 calc R . .
C142 C 0.1502(2) 0.68064(14) 0.20634(10) 0.0493(11) Uani 1 1 d U . .
H142 H 0.1044 0.6624 0.2066 0.059 Uiso 1 1 calc R . .
O142 O 0.15535(13) 0.71404(9) 0.24215(7) 0.0550(8) Uani 1 1 d U . .
H14A H 0.1479 0.6949 0.2625 0.082 Uiso 1 1 calc R . .
C143 C 0.20542(19) 0.63591(14) 0.20503(10) 0.0440(10) Uani 1 1 d U . .
H143 H 0.2516 0.6534 0.2058 0.053 Uiso 1 1 calc R . .
O143 O 0.19779(12) 0.60040(9) 0.24043(6) 0.0482(7) Uani 1 1 d U . .
H14B H 0.2321 0.6037 0.2553 0.072 Uiso 1 1 calc R . .
C144 C 0.19821(18) 0.60415(13) 0.16616(10) 0.0410(10) Uani 1 1 d U . .
H144 H 0.1539 0.5838 0.1665 0.049 Uiso 1 1 calc R . .
O144 O 0.25547(11) 0.56456(8) 0.16404(6) 0.0376(6) Uani 1 1 d U . .
C145 C 0.2003(2) 0.64069(14) 0.12920(10) 0.0483(11) Uani 1 1 d U . .
H145 H 0.2465 0.6581 0.1277 0.058 Uiso 1 1 calc R . .
O145 O 0.14865(12) 0.68380(10) 0.13244(7) 0.0516(7) Uani 1 1 d U . .
C146 C 0.1860(3) 0.61219(17) 0.08903(12) 0.0752(14) Uani 1 1 d U . .
H14C H 0.1822 0.6399 0.0675 0.090 Uiso 1 1 calc R . .
H14D H 0.2249 0.5880 0.0824 0.090 Uiso 1 1 calc R . .
O146 O 0.12575(19) 0.58142(15) 0.09029(10) 0.1113(13) Uani 1 1 d U . .
H146 H 0.1023 0.5909 0.1101 0.167 Uiso 1 1 calc R . .
C151 C 0.23958(18) 0.50741(13) 0.15984(9) 0.0345(9) Uani 1 1 d U . .
H151 H 0.1889 0.5026 0.1622 0.041 Uiso 1 1 calc R . .
C152 C 0.27459(17) 0.47639(13) 0.19477(9) 0.0366(9) Uani 1 1 d U . .
H152 H 0.2627 0.4369 0.1923 0.044 Uiso 1 1 calc R . .
O152 O 0.25048(12) 0.49551(9) 0.23318(6) 0.0457(7) Uani 1 1 d U . .
H15A H 0.2293 0.4705 0.2449 0.069 Uiso 1 1 calc R . .
C153 C 0.35292(16) 0.48220(14) 0.19093(9) 0.0351(9) Uani 1 1 d U . .
H153 H 0.3659 0.5214 0.1934 0.042 Uiso 1 1 calc R . .
O153 O 0.38562(12) 0.45126(9) 0.22253(6) 0.0462(7) Uani 1 1 d U . .
H15B H 0.4277 0.4577 0.2225 0.069 Uiso 1 1 calc R . .
C154 C 0.37450(16) 0.46072(13) 0.14915(9) 0.0332(9) Uani 1 1 d U B .
H154 H 0.3664 0.4206 0.1477 0.040 Uiso 1 1 calc R . .
O154 O 0.44834(11) 0.47224(8) 0.14430(6) 0.0358(6) Uani 1 1 d U . .
C155 C 0.33462(17) 0.48971(14) 0.11512(9) 0.0370(9) Uani 1 1 d U . .
H155 H 0.3486 0.5289 0.1145 0.044 Uiso 1 1 calc R A 1
O155 O 0.26115(11) 0.48672(8) 0.12139(6) 0.0366(6) Uani 1 1 d U B .
C156 C 0.3484(2) 0.46403(8) 0.07289(9) 0.0475(10) Uani 0.721(3) 1 d PDU B 1
H15C H 0.3207 0.4830 0.0523 0.057 Uiso 0.721(3) 1 calc PR B 1
H15D H 0.3973 0.4683 0.0658 0.057 Uiso 0.721(3) 1 calc PR B 1
O156 O 0.32988(19) 0.40435(11) 0.07379(10) 0.0567(12) Uani 0.721(3) 1 d PDU B 1
H156 H 0.2988 0.3992 0.0907 0.085 Uiso 0.721(3) 1 calc PR B 1
C157 C 0.3484(2) 0.46403(8) 0.07289(9) 0.0475(10) Uani 0.279(3) 1 d PDU B 2
H15E H 0.3982 0.4586 0.0691 0.057 Uiso 0.279(3) 1 calc PR B 2
H15F H 0.3257 0.4281 0.0711 0.057 Uiso 0.279(3) 1 calc PR B 2
O157 O 0.3212(4) 0.5012(3) 0.04039(17) 0.076(3) Uani 0.279(3) 1 d PDU B 2
H157 H 0.3161 0.5325 0.0497 0.115 Uiso 0.279(3) 1 calc PR B 2
C161 C 0.49399(18) 0.42759(14) 0.13552(10) 0.0381(10) Uani 1 1 d U . .
H161 H 0.4676 0.3927 0.1363 0.046 Uiso 1 1 calc R . .
C162 C 0.54946(18) 0.42640(13) 0.16855(10) 0.0379(10) Uani 1 1 d U . .
H162 H 0.5810 0.3953 0.1629 0.046 Uiso 1 1 calc R . .
O162 O 0.51935(12) 0.41807(10) 0.20809(6) 0.0473(7) Uani 1 1 d U . .
H16A H 0.5301 0.3872 0.2166 0.071 Uiso 1 1 calc R . .
C163 C 0.59179(18) 0.47991(14) 0.16756(9) 0.0379(10) Uani 1 1 d U . .
H163 H 0.5610 0.5117 0.1726 0.045 Uiso 1 1 calc R . .
O163 O 0.64613(11) 0.47901(9) 0.19734(7) 0.0469(7) Uani 1 1 d U . .
H16B H 0.6323 0.4936 0.2186 0.070 Uiso 1 1 calc R . .
C164 C 0.62305(17) 0.48426(13) 0.12545(9) 0.0357(9) Uani 1 1 d U . .
H164 H 0.6572 0.4545 0.1214 0.043 Uiso 1 1 calc R . .
O164 O 0.65776(12) 0.53806(9) 0.12355(6) 0.0398(7) Uani 1 1 d U . .
C165 C 0.56772(18) 0.48182(14) 0.09197(9) 0.0378(10) Uani 1 1 d U . .
H165 H 0.5383 0.5151 0.0936 0.045 Uiso 1 1 calc R . .
O165 O 0.52486(12) 0.43335(9) 0.09670(6) 0.0393(7) Uani 1 1 d U . .
C166 C 0.59846(19) 0.47758(14) 0.04959(10) 0.0444(11) Uani 1 1 d U . .
H16C H 0.5611 0.4769 0.0295 0.053 Uiso 1 1 calc R . .
H16D H 0.6271 0.5100 0.0442 0.053 Uiso 1 1 calc R . .
O166 O 0.63967(13) 0.42888(10) 0.04538(7) 0.0558(8) Uani 1 1 d U . .
H166 H 0.6805 0.4376 0.0413 0.084 Uiso 1 1 calc R . .
C171 C 0.72857(18) 0.53996(15) 0.10864(10) 0.0427(10) Uani 1 1 d U . .
H171 H 0.7445 0.5021 0.1027 0.051 Uiso 1 1 calc R . .
C172 C 0.77383(19) 0.56465(14) 0.14110(10) 0.0428(10) Uani 1 1 d U . .
H172 H 0.8221 0.5643 0.1311 0.051 Uiso 1 1 calc R . .
O172 O 0.77089(12) 0.53230(9) 0.17766(7) 0.0488(7) Uani 1 1 d U . .
H17A H 0.8039 0.5404 0.1925 0.073 Uiso 1 1 calc R . .
C173 C 0.75328(19) 0.62516(13) 0.14976(10) 0.0410(10) Uani 1 1 d U . .
H173 H 0.7054 0.6262 0.1603 0.049 Uiso 1 1 calc R . .
O173 O 0.79880(12) 0.65005(9) 0.17875(7) 0.0502(7) Uani 1 1 d U . .
H17B H 0.7950 0.6341 0.2009 0.075 Uiso 1 1 calc R . .
C174 C 0.75644(19) 0.65611(13) 0.10976(9) 0.0406(10) Uani 1 1 d U . .
H174 H 0.8048 0.6583 0.1001 0.049 Uiso 1 1 calc R . .
O174 O 0.72914(12) 0.71122(9) 0.11702(7) 0.0468(7) Uani 1 1 d U . .
C175 C 0.71040(19) 0.62889(14) 0.07718(10) 0.0421(10) Uani 1 1 d U . .
H175 H 0.6614 0.6305 0.0857 0.051 Uiso 1 1 calc R . .
O175 O 0.73122(12) 0.57212(10) 0.07201(6) 0.0461(7) Uani 1 1 d U . .
C176 C 0.71860(19) 0.65534(16) 0.03470(10) 0.0525(11) Uani 1 1 d U . .
H17C H 0.6854 0.6386 0.0159 0.063 Uiso 1 1 calc R . .
H17D H 0.7081 0.6947 0.0365 0.063 Uiso 1 1 calc R . .
O176 O 0.78676(13) 0.64831(11) 0.01914(7) 0.0661(9) Uani 1 1 d U . .
H176 H 0.8069 0.6784 0.0189 0.099 Uiso 1 1 calc R . .
O1 O 0.77253(14) 0.45097(11) 0.02205(7) 0.0635(9) Uani 1 1 d U C 1
O2 O 0.58008(16) 0.32751(12) 0.24121(9) 0.0840(10) Uani 1 1 d U D 1
O3 O 0.51581(17) 0.27380(13) 0.10578(10) 0.0950(12) Uani 1 1 d U E 1
O4 O 0.1192(2) 0.49035(17) 0.03975(13) 0.080 Uiso 0.692(5) 1 d P F 1
O5 O 0.5066(3) 0.1513(2) 0.10248(17) 0.080 Uiso 0.536(5) 1 d P G 1
O6 O 0.4512(5) 0.1393(4) 0.1782(3) 0.080 Uiso 0.340(5) 1 d P H 1
O7 O 0.5000 0.2188(3) 0.2500 0.080 Uiso 0.533(7) 2 d SP . 1
O9 O 0.4357(3) 0.30073(19) 0.17342(14) 0.080 Uiso 0.628(5) 1 d P I 1
O10 O 0.4631(4) 0.2761(3) 0.1832(2) 0.080 Uiso 0.390(5) 1 d P I 1
O11 O 0.1823(5) 0.4849(4) 0.0363(3) 0.080 Uiso 0.291(5) 1 d P F 1
O12 O 0.4740(3) 0.0113(3) 0.02024(19) 0.080 Uiso 0.430(5) 1 d P . 1
O13 O 0.4252(4) 0.1173(3) 0.0431(2) 0.080 Uiso 0.402(5) 1 d P . 1
O14 O 0.5837(4) 0.0267(3) 0.2400(2) 0.080 Uiso 0.378(5) 1 d P J 1
O16 O 0.4808(5) 0.0299(4) 0.0481(3) 0.080 Uiso 0.285(5) 1 d P . 1
O19 O 0.4538(9) 0.1819(7) 0.2170(5) 0.080 Uiso 0.164(5) 1 d P H 1
O61 O 0.5876(5) 0.0366(4) 0.3131(3) 0.080 Uiso 0.311(5) 1 d P J 1
O62 O 0.5971(7) 0.0311(5) 0.2883(4) 0.080 Uiso 0.238(5) 1 d P J 1
O63 O 0.5732(13) 0.0480(9) 0.2687(7) 0.080 Uiso 0.133(5) 1 d P J 1
O64 O 0.5699(5) 0.0442(3) 0.2208(3) 0.080 Uiso 0.363(5) 1 d P J 1
O65 O 0.4809(10) 0.0970(8) 0.1755(6) 0.080 Uiso 0.149(5) 1 d P H 1
O66 O 0.4165(11) 0.0821(9) 0.0538(7) 0.080 Uiso 0.137(5) 1 d P . 1
O67 O 0.4921(11) 0.2092(9) 0.2272(6) 0.080 Uiso 0.147(6) 1 d P . 1
O68 O 0.4861(10) 0.1679(8) 0.1166(6) 0.080 Uiso 0.164(6) 1 d P G 1
O69 O 0.4273(9) 0.1429(7) 0.0404(5) 0.080 Uiso 0.179(6) 1 d P . 1
O70 O 0.4484(5) 0.1520(4) 0.1940(3) 0.080 Uiso 0.352(6) 1 d P H 1
O71 O 0.5256(13) 0.1968(10) 0.0482(8) 0.080 Uiso 0.117(5) 1 d P K 1
C1 C 0.4181(4) 0.6762(3) -0.0486(2) 0.100 Uiso 0.759(9) 1 d P L 2
C2 C 0.4055(8) 0.7096(6) -0.0187(5) 0.100 Uiso 0.346(9) 1 d P L 2
C3 C 0.4185(16) 0.7024(12) -0.0529(9) 0.100 Uiso 0.192(10) 1 d P L 2
C4 C 0.3592(6) 0.7578(5) 0.0047(4) 0.100 Uiso 0.472(8) 1 d P L 2
C5 C 0.4515(11) 0.6736(9) -0.0131(7) 0.100 Uiso 0.252(9) 1 d P L 2
C6 C 0.5301(9) 0.7027(7) -0.0010(6) 0.100 Uiso 0.302(8) 1 d P L 2
C8 C 0.4675(18) 0.6953(13) 0.0140(10) 0.100 Uiso 0.167(9) 1 d P L 2
C9 C 0.4257(9) 0.7039(7) 0.0490(5) 0.100 Uiso 0.331(9) 1 d P L 2
C10 C 0.5283(8) 0.7258(6) 0.0409(5) 0.100 Uiso 0.367(9) 1 d P L 2
C11 C 0.5231(4) 0.6340(4) -0.0015(3) 0.100 Uiso 0.635(8) 1 d P L 2
C12 C 0.4389(8) 0.6507(6) 0.0353(5) 0.100 Uiso 0.352(9) 1 d P L 2
C13 C 0.3666(9) 0.6143(6) 0.0297(5) 0.100 Uiso 0.337(9) 1 d P L 2
C14 C 0.4175(11) 0.6054(8) 0.0584(6) 0.100 Uiso 0.272(9) 1 d P L 2
C15 C 0.4763(16) 0.6017(11) 0.0466(9) 0.100 Uiso 0.192(9) 1 d P L 2
C16 C 0.4187(9) 0.7167(6) 0.0891(5) 0.100 Uiso 0.355(9) 1 d P L 2
C17 C 0.3454(7) 0.7747(5) 0.0312(4) 0.100 Uiso 0.431(9) 1 d P L 2
C18 C 0.3752(14) 0.6957(10) 0.0909(7) 0.100 Uiso 0.222(9) 1 d P L 2
C19 C 0.3215(11) 0.7372(8) 0.0116(6) 0.100 Uiso 0.272(9) 1 d P L 2
C20 C 0.4048(15) 0.7485(12) 0.0668(9) 0.100 Uiso 0.194(9) 1 d P L 2
C22 C 0.3671(19) 0.6669(15) 0.0553(11) 0.100 Uiso 0.151(9) 1 d P L 2
C23 C 0.4848(13) 0.7446(9) 0.0414(7) 0.100 Uiso 0.241(9) 1 d P L 2
C24 C 0.5283(13) 0.7056(10) 0.0719(8) 0.100 Uiso 0.229(9) 1 d P L 2
C25 C 0.5214(12) 0.6193(9) 0.0330(7) 0.100 Uiso 0.250(9) 1 d P L 2
C26 C 0.4263(9) 0.5866(7) 0.0309(5) 0.100 Uiso 0.330(9) 1 d P L 2
C27 C 0.4448(16) 0.6490(12) 0.0944(9) 0.100 Uiso 0.182(9) 1 d P L 2
C28 C 0.3801(9) 0.7377(7) 0.0245(5) 0.100 Uiso 0.341(10) 1 d P L 2
C51 C 0.0329(15) 0.2165(12) 0.2799(9) 0.100 Uiso 0.189(9) 1 d P . 3
C52 C 0.0000 0.1626(7) 0.2500 0.100 Uiso 0.439(12) 2 d SP . 3
C53 C 0.0737(10) 0.1885(7) 0.3026(6) 0.100 Uiso 0.292(9) 1 d P M 3
C54 C 0.0434(11) 0.1293(9) 0.3086(7) 0.100 Uiso 0.251(8) 1 d P . 3
C55 C -0.0299(16) 0.2177(13) 0.3077(10) 0.100 Uiso 0.174(9) 1 d P . 3
C56 C 0.0414(16) 0.2278(12) 0.3156(9) 0.100 Uiso 0.182(9) 1 d P M 3
C57 C 0.0000 0.0915(10) 0.2500 0.100 Uiso 0.326(12) 2 d SP . 3
C58 C 0.1007(10) 0.1307(7) 0.2427(6) 0.100 Uiso 0.296(8) 1 d P . 3
C59 C 0.1110(9) 0.2006(7) 0.2351(5) 0.100 Uiso 0.329(9) 1 d P N 3
C60 C 0.0617(9) 0.2521(7) 0.2406(5) 0.100 Uiso 0.315(8) 1 d P . 3
C61 C 0.0157(11) 0.2607(8) 0.2612(6) 0.100 Uiso 0.264(8) 1 d P . 3
C62 C 0.0445(12) 0.1584(10) 0.1816(7) 0.100 Uiso 0.234(9) 1 d P . 3
C63 C 0.0795(12) 0.1610(10) 0.2216(7) 0.100 Uiso 0.245(9) 1 d P . 3
C64 C 0.0435(12) 0.1148(9) 0.2679(7) 0.100 Uiso 0.244(9) 1 d P . 3
C65 C -0.0327(16) 0.1213(12) 0.2682(9) 0.100 Uiso 0.193(9) 1 d P . 3
C66 C 0.0277(7) 0.2024(6) 0.2477(6) 0.100 Uiso 0.338(9) 1 d P . 3
C67 C 0.0070(13) 0.1659(10) 0.2976(7) 0.100 Uiso 0.236(9) 1 d P . 3
C68 C 0.0602(13) 0.1707(10) 0.2614(7) 0.100 Uiso 0.239(9) 1 d P . 3


_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
C111 O115 1.403(4) . ?
C111 O174 1.432(4) . ?
C111 C112 1.520(5) . ?
C112 O112 1.432(4) . ?
C112 C113 1.493(5) . ?
C113 O113 1.438(4) . ?
C113 C114 1.509(5) . ?
C114 O114 1.424(4) . ?
C114 C115 1.529(5) . ?
O114 C121 1.417(4) . ?
C115 O115 1.451(4) . ?
C115 C116 1.511(5) . ?
C116 O116 1.420(5) . ?
C121 O125 1.405(4) . ?
C121 C122 1.525(5) . ?
C122 O122 1.412(4) . ?
C122 C123 1.502(5) . ?
C123 O123 1.424(4) . ?
C123 C124 1.515(5) . ?
C124 O124 1.450(4) . ?
C124 C125 1.520(5) . ?
O124 C131 1.415(4) . ?
C125 O125 1.448(4) . ?
C125 C126 1.497(5) . ?
C126 O126 1.427(5) . ?
C131 O135 1.420(4) . ?
C131 C132 1.520(5) . ?
C132 O132 1.438(4) . ?
C132 C133 1.487(5) . ?
C133 O133 1.443(4) . ?
C133 C134 1.530(5) . ?
C134 O134 1.424(4) . ?
C134 C135 1.508(5) . ?
O134 C141 1.443(4) . ?
C135 O135 1.442(4) . ?
C135 C136 1.501(5) . ?
C136 O136 1.437(4) . ?
C141 O145 1.406(4) . ?
C141 C142 1.499(5) . ?
C142 O142 1.421(4) . ?
C142 C143 1.510(5) . ?
C143 O143 1.444(4) . ?
C143 C144 1.486(5) . ?
C144 O144 1.455(4) . ?
C144 C145 1.492(5) . ?
O144 C151 1.416(4) . ?
C145 O145 1.438(4) . ?
C145 C146 1.503(5) . ?
C146 O146 1.372(5) . ?
C151 O155 1.411(4) . ?
C151 C152 1.518(4) . ?
C152 O152 1.412(4) . ?
C152 C153 1.512(5) . ?
C153 O153 1.417(4) . ?
C153 C154 1.514(4) . ?
C154 O154 1.450(4) . ?
C154 C155 1.517(4) . ?
O154 C161 1.415(4) . ?
C155 O155 1.424(4) . ?
C155 C156 1.532(4) . ?
C156 O156 1.480(3) . ?
C161 O165 1.404(4) . ?
C161 C162 1.513(5) . ?
C162 O162 1.426(4) . ?
C162 C163 1.522(5) . ?
C163 O163 1.424(4) . ?
C163 C164 1.501(4) . ?
C164 O164 1.457(4) . ?
C164 C165 1.523(4) . ?
O164 C171 1.442(4) . ?
C165 O165 1.435(4) . ?
C165 C166 1.505(5) . ?
C166 O166 1.420(4) . ?
C171 O175 1.424(4) . ?
C171 C172 1.492(5) . ?
C172 O172 1.425(4) . ?
C172 C173 1.535(5) . ?
C173 O173 1.419(4) . ?
C173 C174 1.503(4) . ?
C174 O174 1.446(4) . ?
C174 C175 1.528(5) . ?
C175 O175 1.434(4) . ?
C175 C176 1.532(5) . ?
C176 O176 1.411(4) . ?
O4 O11 1.220(11) . ?
O5 O68 0.726(19) . ?
O6 O70 0.601(12) . ?
O6 O65 1.17(2) . ?
O6 O19 1.63(2) . ?
O7 O67 0.79(2) 3_655 ?
O7 O67 0.79(2) . ?
O7 O19 1.652(19) . ?
O7 O19 1.652(19) 3_655 ?
O9 O10 0.855(9) . ?
O12 O16 1.020(12) . ?
O12 O12 1.427(13) 4 ?
O13 O69 0.622(19) . ?
O13 O66 0.93(2) . ?
O14 O64 0.798(11) . ?
O14 O63 1.09(2) . ?
O14 O62 1.600(15) . ?
O16 O66 1.77(2) . ?
O19 O70 1.045(19) . ?
O19 O67 1.04(3) . ?
O61 O62 0.837(15) . ?
O61 O63 1.50(3) . ?
O62 O63 0.88(3) . ?
O63 O64 1.57(2) . ?
O65 O70 1.58(2) . ?
O66 O69 1.54(3) . ?
O67 O67 1.52(4) 3_655 ?
C1 C3 0.65(3) . ?
C1 C2 1.284(17) . ?
C1 C5 1.32(2) . ?
C2 C3 1.16(3) . ?
C2 C5 1.25(3) . ?
C2 C28 1.64(2) . ?
C2 C4 1.648(19) . ?
C2 C8 1.63(4) . ?
C2 C19 2.00(3) . ?
C3 C5 1.60(4) . ?
C4 C28 0.90(2) . ?
C4 C19 0.90(2) . ?
C4 C17 0.989(16) . ?
C5 C8 1.07(4) . ?
C5 C12 1.69(3) . ?
C5 C6 1.71(3) . ?
C5 C11 1.71(2) . ?
C6 C8 1.31(4) . ?
C6 C10 1.48(2) . ?
C6 C11 1.659(19) . ?
C6 C23 1.92(3) . ?
C8 C12 1.39(4) . ?
C8 C9 1.41(4) . ?
C8 C23 1.52(4) . ?
C8 C10 1.63(4) . ?
C8 C11 1.89(3) . ?
C8 C28 1.99(4) . ?
C9 C20 1.28(3) . ?
C9 C16 1.35(2) . ?
C9 C12 1.38(2) . ?
C9 C28 1.44(2) . ?
C9 C22 1.45(4) . ?
C9 C23 1.52(3) . ?
C9 C18 1.69(3) . ?
C9 C27 2.02(3) . ?
C10 C23 0.95(3) . ?
C10 C24 1.12(3) . ?
C11 C25 1.18(2) . ?
C11 C15 1.97(3) . ?
C12 C14 1.39(2) . ?
C12 C15 1.43(3) . ?
C12 C26 1.57(2) . ?
C12 C22 1.57(4) . ?
C12 C13 1.65(2) . ?
C12 C25 1.75(3) . ?
C12 C27 1.93(3) . ?
C13 C26 1.33(2) . ?
C13 C14 1.37(2) . ?
C13 C22 1.52(4) . ?
C14 C26 1.02(2) . ?
C14 C15 1.19(3) . ?
C14 C27 1.66(3) . ?
C14 C22 1.77(4) . ?
C15 C25 1.06(3) . ?
C15 C26 1.15(3) . ?
C15 C27 2.02(4) . ?
C16 C18 0.98(3) . ?
C16 C20 1.09(3) . ?
C16 C27 1.71(3) . ?
C16 C22 1.90(4) . ?
C17 C28 1.13(2) . ?
C17 C19 1.20(2) . ?
C17 C20 1.74(3) . ?
C18 C22 1.36(4) . ?
C18 C20 1.60(4) . ?
C18 C27 1.75(4) . ?
C19 C28 1.20(3) . ?
C20 C28 1.48(3) . ?
C20 C23 1.74(4) . ?
C22 C27 2.01(5) . ?
C22 C28 1.99(4) . ?
C23 C24 1.60(3) . ?
C25 C26 1.98(3) . ?
C51 C66 1.11(3) . ?
C51 C56 1.21(4) . ?
C51 C61 1.27(3) . ?
C51 C53 1.27(3) . ?
C51 C68 1.36(4) . ?
C51 C67 1.44(4) . ?
C51 C66 1.51(3) 3 ?
C51 C55 1.51(4) . ?
C51 C60 1.64(3) . ?
C51 C52 1.74(3) . ?
C51 C61 1.95(4) 3 ?
C52 C66 1.10(2) 3 ?
C52 C66 1.10(2) . ?
C52 C68 1.23(2) 3 ?
C52 C68 1.23(2) . ?
C52 C65 1.31(3) . ?
C52 C65 1.31(3) 3 ?
C52 C64 1.54(3) 3 ?
C52 C64 1.54(3) . ?
C52 C67 1.56(2) . ?
C52 C67 1.56(2) 3 ?
C52 C51 1.74(3) 3 ?
C53 C56 1.21(3) . ?
C53 C67 1.40(3) . ?
C53 C68 1.43(3) . ?
C53 C54 1.55(3) . ?
C53 C66 2.02(3) . ?
C54 C67 1.18(3) . ?
C54 C64 1.37(3) . ?
C54 C62 1.85(3) 3 ?
C54 C68 1.86(3) . ?
C54 C65 1.97(4) . ?
C55 C56 1.41(4) . ?
C55 C67 1.47(4) . ?
C55 C62 1.50(4) 3 ?
C55 C66 1.85(4) 3 ?
C55 C60 1.88(4) 3 ?
C55 C63 1.92(4) 3 ?
C55 C61 2.03(4) . ?
C56 C67 1.73(4) . ?
C56 C61 2.00(4) . ?
C57 C65 1.12(3) . ?
C57 C65 1.12(3) 3 ?
C57 C64 1.16(2) 3 ?
C57 C64 1.16(2) . ?
C58 C63 1.08(3) . ?
C58 C65 1.37(3) 3 ?
C58 C68 1.38(3) . ?
C58 C64 1.42(3) . ?
C58 C59 1.71(2) . ?
C59 C63 1.21(3) . ?
C59 C68 1.48(3) . ?
C59 C60 1.57(2) . ?
C59 C66 1.65(2) . ?
C60 C61 1.13(3) . ?
C60 C66 1.38(2) . ?
C60 C61 1.50(3) 3 ?
C60 C55 1.88(4) 3 ?
C61 C61 0.94(4) 3 ?
C61 C66 1.49(2) . ?
C61 C60 1.50(3) 3 ?
C61 C66 1.66(2) 3 ?
C61 C51 1.95(4) 3 ?
C62 C67 1.21(3) 3 ?
C62 C63 1.47(3) . ?
C62 C55 1.50(4) 3 ?
C62 C54 1.85(3) 3 ?
C62 C65 1.88(4) 3 ?
C63 C65 1.35(4) 3 ?
C63 C68 1.37(3) . ?
C63 C66 1.64(3) . ?
C63 C67 1.77(3) 3 ?
C63 C55 1.92(4) 3 ?
C63 C64 2.00(3) . ?
C64 C65 1.20(3) 3 ?
C64 C68 1.40(3) . ?
C64 C65 1.47(4) . ?
C64 C67 1.71(3) . ?
C64 C64 2.03(5) 3 ?
C65 C64 1.20(3) 3 ?
C65 C63 1.35(4) 3 ?
C65 C58 1.37(3) 3 ?
C65 C68 1.62(4) 3 ?
C65 C67 1.63(4) . ?
C65 C65 1.72(6) 3 ?
C65 C62 1.88(4) 3 ?
C65 C66 2.02(3) 3 ?
C66 C66 1.07(3) 3 ?
C66 C68 1.08(3) . ?
C66 C51 1.51(3) 3 ?
C66 C61 1.66(2) 3 ?
C66 C55 1.85(4) 3 ?
C66 C67 1.84(3) 3 ?
C67 C62 1.21(3) 3 ?
C67 C68 1.56(3) . ?
C67 C63 1.77(3) 3 ?
C67 C66 1.84(3) 3 ?
C68 C65 1.62(4) 3 ?
C68 C66 1.87(3) 3 ?

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
O115 C111 O174 111.0(3) . . ?
O115 C111 C112 111.3(3) . . ?
O174 C111 C112 106.9(3) . . ?
O112 C112 C113 111.1(3) . . ?
O112 C112 C111 110.7(3) . . ?
C113 C112 C111 108.9(3) . . ?
O113 C113 C112 110.6(3) . . ?
O113 C113 C114 108.3(3) . . ?
C112 C113 C114 109.5(3) . . ?
O114 C114 C113 108.7(3) . . ?
O114 C114 C115 109.0(3) . . ?
C113 C114 C115 110.5(3) . . ?
C121 O114 C114 118.1(3) . . ?
O115 C115 C116 105.9(3) . . ?
O115 C115 C114 111.4(3) . . ?
C116 C115 C114 114.0(3) . . ?
C111 O115 C115 114.5(2) . . ?
O116 C116 C115 111.0(3) . . ?
O125 C121 O114 111.2(3) . . ?
O125 C121 C122 110.2(3) . . ?
O114 C121 C122 107.7(3) . . ?
O122 C122 C123 111.8(3) . . ?
O122 C122 C121 111.1(3) . . ?
C123 C122 C121 110.7(3) . . ?
O123 C123 C122 111.0(3) . . ?
O123 C123 C124 109.7(3) . . ?
C122 C123 C124 108.5(3) . . ?
O124 C124 C123 109.0(3) . . ?
O124 C124 C125 109.0(3) . . ?
C123 C124 C125 111.8(3) . . ?
C131 O124 C124 116.6(3) . . ?
O125 C125 C126 107.2(3) . . ?
O125 C125 C124 109.1(3) . . ?
C126 C125 C124 113.3(3) . . ?
C121 O125 C125 115.0(3) . . ?
O126 C126 C125 111.4(3) . . ?
O124 C131 O135 110.9(3) . . ?
O124 C131 C132 106.9(3) . . ?
O135 C131 C132 109.6(3) . . ?
O132 C132 C133 111.9(3) . . ?
O132 C132 C131 110.5(3) . . ?
C133 C132 C131 111.3(3) . . ?
O133 C133 C132 112.1(3) . . ?
O133 C133 C134 108.3(3) . . ?
C132 C133 C134 109.4(3) . . ?
O134 C134 C135 110.0(3) . . ?
O134 C134 C133 107.0(3) . . ?
C135 C134 C133 112.3(3) . . ?
C134 O134 C141 118.9(3) . . ?
O135 C135 C136 107.0(3) . . ?
O135 C135 C134 111.5(3) . . ?
C136 C135 C134 113.8(3) . . ?
C131 O135 C135 114.9(2) . . ?
O136 C136 C135 111.3(3) . . ?
O145 C141 O134 109.6(3) . . ?
O145 C141 C142 112.1(3) . . ?
O134 C141 C142 107.8(3) . . ?
O142 C142 C141 110.8(3) . . ?
O142 C142 C143 112.2(3) . . ?
C141 C142 C143 110.0(3) . . ?
O143 C143 C144 111.6(3) . . ?
O143 C143 C142 109.2(3) . . ?
C144 C143 C142 109.0(3) . . ?
O144 C144 C143 107.9(3) . . ?
O144 C144 C145 109.1(3) . . ?
C143 C144 C145 112.5(3) . . ?
C151 O144 C144 118.6(2) . . ?
O145 C145 C144 110.4(3) . . ?
O145 C145 C146 105.6(3) . . ?
C144 C145 C146 115.4(3) . . ?
C141 O145 C145 113.8(3) . . ?
O146 C146 C145 111.9(4) . . ?
O155 C151 O144 111.5(2) . . ?
O155 C151 C152 111.3(3) . . ?
O144 C151 C152 108.1(2) . . ?
O152 C152 C153 111.6(3) . . ?
O152 C152 C151 111.1(3) . . ?
C153 C152 C151 109.3(3) . . ?
O153 C153 C152 109.3(3) . . ?
O153 C153 C154 110.7(3) . . ?
C152 C153 C154 108.3(3) . . ?
O154 C154 C153 107.4(2) . . ?
O154 C154 C155 108.9(2) . . ?
C153 C154 C155 111.3(3) . . ?
C161 O154 C154 118.7(2) . . ?
O155 C155 C154 111.7(3) . . ?
O155 C155 C156 106.2(3) . . ?
C154 C155 C156 112.6(3) . . ?
C151 O155 C155 113.5(2) . . ?
O156 C156 C155 109.4(2) . . ?
O165 C161 O154 111.6(2) . . ?
O165 C161 C162 110.3(3) . . ?
O154 C161 C162 107.7(3) . . ?
O162 C162 C161 111.2(3) . . ?
O162 C162 C163 110.7(3) . . ?
C161 C162 C163 110.1(3) . . ?
O163 C163 C164 109.4(3) . . ?
O163 C163 C162 111.2(3) . . ?
C164 C163 C162 106.9(3) . . ?
O164 C164 C163 106.4(2) . . ?
O164 C164 C165 108.8(2) . . ?
C163 C164 C165 112.0(3) . . ?
C171 O164 C164 118.2(2) . . ?
O165 C165 C166 105.5(3) . . ?
O165 C165 C164 110.6(2) . . ?
C166 C165 C164 112.8(3) . . ?
C161 O165 C165 114.7(2) . . ?
O166 C166 C165 111.2(3) . . ?
O175 C171 O164 109.5(3) . . ?
O175 C171 C172 110.9(3) . . ?
O164 C171 C172 108.7(3) . . ?
O172 C172 C171 110.6(3) . . ?
O172 C172 C173 110.8(3) . . ?
C171 C172 C173 111.1(3) . . ?
O173 C173 C174 110.1(3) . . ?
O173 C173 C172 111.4(3) . . ?
C174 C173 C172 107.5(3) . . ?
O174 C174 C173 107.4(3) . . ?
O174 C174 C175 107.4(3) . . ?
C173 C174 C175 111.5(3) . . ?
C111 O174 C174 119.5(3) . . ?
O175 C175 C174 109.3(3) . . ?
O175 C175 C176 105.2(3) . . ?
C174 C175 C176 113.0(3) . . ?
C171 O175 C175 114.2(2) . . ?
O176 C176 C175 111.7(3) . . ?
O70 O6 O65 123.4(18) . . ?
O70 O6 O19 10.8(13) . . ?
O65 O6 O19 126.2(13) . . ?
O67 O7 O67 146(3) 3_655 . ?
O67 O7 O19 123.9(19) 3_655 . ?
O67 O7 O19 29.6(17) . . ?
O67 O7 O19 29.6(17) 3_655 3_655 ?
O67 O7 O19 123.9(19) . 3_655 ?
O19 O7 O19 115.0(13) . 3_655 ?
O16 O12 O12 171.7(8) . 4 ?
O69 O13 O66 164(3) . . ?
O64 O14 O63 111.4(16) . . ?
O64 O14 O62 142.0(11) . . ?
O63 O14 O62 31.7(13) . . ?
O12 O16 O66 108.6(11) . . ?
O70 O19 O67 137(2) . . ?
O70 O19 O6 6.2(8) . . ?
O67 O19 O6 132.0(19) . . ?
O70 O19 O7 153.0(17) . . ?
O67 O19 O7 22.1(13) . . ?
O6 O19 O7 149.4(13) . . ?
O62 O61 O63 30.5(13) . . ?
O61 O62 O63 121(2) . . ?
O61 O62 O14 157.6(16) . . ?
O63 O62 O14 40.2(17) . . ?
O62 O63 O14 108(3) . . ?
O62 O63 O61 28.7(13) . . ?
O14 O63 O61 135(2) . . ?
O62 O63 O64 136(2) . . ?
O14 O63 O64 28.4(8) . . ?
O61 O63 O64 163.8(18) . . ?
O14 O64 O63 40.3(11) . . ?
O6 O65 O70 18.5(7) . . ?
O13 O66 O69 6.3(10) . . ?
O13 O66 O16 118.7(19) . . ?
O69 O66 O16 123.4(15) . . ?
O7 O67 O19 128(3) . . ?
O7 O67 O67 16.9(17) . 3_655 ?
O19 O67 O67 117(2) . 3_655 ?
O13 O69 O66 9.5(16) . . ?
O6 O70 O19 163(2) . . ?
O6 O70 O65 38.1(13) . . ?
O19 O70 O65 144.1(15) . . ?
C3 C1 C2 64(3) . . ?
C3 C1 C5 104(3) . . ?
C2 C1 C5 57.3(12) . . ?
C3 C2 C5 83(2) . . ?
C3 C2 C1 30.1(15) . . ?
C5 C2 C1 62.9(13) . . ?
C3 C2 C28 163(2) . . ?
C5 C2 C28 111.9(16) . . ?
C1 C2 C28 165.1(14) . . ?
C3 C2 C4 132(2) . . ?
C5 C2 C4 143.2(16) . . ?
C1 C2 C4 153.1(13) . . ?
C28 C2 C4 31.7(8) . . ?
C3 C2 C8 116(2) . . ?
C5 C2 C8 41.1(15) . . ?
C1 C2 C8 103.1(16) . . ?
C28 C2 C8 75.0(15) . . ?
C4 C2 C8 103.7(15) . . ?
C3 C2 C19 134(2) . . ?
C5 C2 C19 136.5(16) . . ?
C1 C2 C19 137.1(13) . . ?
C28 C2 C19 36.7(9) . . ?
C4 C2 C19 26.5(7) . . ?
C8 C2 C19 109.4(16) . . ?
C1 C3 C2 86(3) . . ?
C1 C3 C5 53(2) . . ?
C2 C3 C5 50.8(16) . . ?
C28 C4 C19 83.3(19) . . ?
C28 C4 C17 73.6(16) . . ?
C19 C4 C17 78.2(17) . . ?
C28 C4 C2 73.4(14) . . ?
C19 C4 C2 99.2(17) . . ?
C17 C4 C2 146.9(14) . . ?
C8 C5 C2 89(2) . . ?
C8 C5 C1 147(3) . . ?
C2 C5 C1 59.8(12) . . ?
C8 C5 C3 125(3) . . ?
C2 C5 C3 45.8(14) . . ?
C1 C5 C3 23.1(12) . . ?
C8 C5 C12 55(2) . . ?
C2 C5 C12 105.1(17) . . ?
C1 C5 C12 139.7(17) . . ?
C3 C5 C12 147.3(19) . . ?
C8 C5 C6 50(2) . . ?
C2 C5 C6 111.8(17) . . ?
C1 C5 C6 127.5(17) . . ?
C3 C5 C6 110.9(17) . . ?
C12 C5 C6 92.6(14) . . ?
C8 C5 C11 82(2) . . ?
C2 C5 C11 169.5(19) . . ?
C1 C5 C11 127.4(16) . . ?
C3 C5 C11 137.4(18) . . ?
C12 C5 C11 74.2(11) . . ?
C6 C5 C11 58.0(10) . . ?
C8 C6 C10 71.4(18) . . ?
C8 C6 C11 78.2(17) . . ?
C10 C6 C11 112.5(13) . . ?
C8 C6 C5 38.9(17) . . ?
C10 C6 C5 110.3(14) . . ?
C11 C6 C5 61.2(10) . . ?
C8 C6 C23 52.1(17) . . ?
C10 C6 C23 28.8(9) . . ?
C11 C6 C23 119.6(12) . . ?
C5 C6 C23 89.0(13) . . ?
C5 C8 C6 91(3) . . ?
C5 C8 C12 85(3) . . ?
C6 C8 C12 131(3) . . ?
C5 C8 C9 125(3) . . ?
C6 C8 C9 144(3) . . ?
C12 C8 C9 59.1(16) . . ?
C5 C8 C23 158(3) . . ?
C6 C8 C23 85(2) . . ?
C12 C8 C23 113(3) . . ?
C9 C8 C23 62.2(17) . . ?
C5 C8 C2 50.0(19) . . ?
C6 C8 C2 113(2) . . ?
C12 C8 C2 102(2) . . ?
C9 C8 C2 95(2) . . ?
C23 C8 C2 112(2) . . ?
C5 C8 C10 150(3) . . ?
C6 C8 C10 59.1(16) . . ?
C12 C8 C10 111(2) . . ?
C9 C8 C10 84.5(19) . . ?
C23 C8 C10 34.8(12) . . ?
C2 C8 C10 141(2) . . ?
C5 C8 C11 64(2) . . ?
C6 C8 C11 59.2(15) . . ?
C12 C8 C11 75.7(16) . . ?
C9 C8 C11 131(2) . . ?
C23 C8 C11 130(2) . . ?
C2 C8 C11 113.5(19) . . ?
C10 C8 C11 95.3(17) . . ?
C5 C8 C28 99(3) . . ?
C6 C8 C28 140(2) . . ?
C12 C8 C28 88.8(19) . . ?
C9 C8 C28 46.2(13) . . ?
C23 C8 C28 71.6(17) . . ?
C2 C8 C28 52.6(12) . . ?
C10 C8 C28 106.2(18) . . ?
C11 C8 C28 157(2) . . ?
C20 C9 C16 48.8(15) . . ?
C20 C9 C12 168(2) . . ?
C16 C9 C12 123.0(15) . . ?
C20 C9 C28 65.7(16) . . ?
C16 C9 C28 110.4(15) . . ?
C12 C9 C28 117.0(15) . . ?
C20 C9 C8 132(2) . . ?
C16 C9 C8 151(2) . . ?
C12 C9 C8 59.8(16) . . ?
C28 C9 C8 88.7(18) . . ?
C20 C9 C22 102(2) . . ?
C16 C9 C22 85.8(18) . . ?
C12 C9 C22 67.4(17) . . ?
C28 C9 C22 87.3(18) . . ?
C8 C9 C22 118(2) . . ?
C20 C9 C23 76.5(17) . . ?
C16 C9 C23 95.0(15) . . ?
C12 C9 C23 114.2(16) . . ?
C28 C9 C23 89.9(14) . . ?
C8 C9 C23 62.5(17) . . ?
C22 C9 C23 177(2) . . ?
C20 C9 C18 63.5(17) . . ?
C16 C9 C18 35.3(11) . . ?
C12 C9 C18 105.0(14) . . ?
C28 C9 C18 99.7(14) . . ?
C8 C9 C18 165(2) . . ?
C22 C9 C18 50.8(17) . . ?
C23 C9 C18 129.6(16) . . ?
C20 C9 C27 105.9(18) . . ?
C16 C9 C27 57.2(12) . . ?
C12 C9 C27 66.3(12) . . ?
C28 C9 C27 152.7(16) . . ?
C8 C9 C27 113.3(18) . . ?
C22 C9 C27 68.5(18) . . ?
C23 C9 C27 114.1(15) . . ?
C18 C9 C27 55.4(13) . . ?
C23 C10 C24 101(2) . . ?
C23 C10 C6 102(2) . . ?
C24 C10 C6 132.2(19) . . ?
C23 C10 C8 66(2) . . ?
C24 C10 C8 107(2) . . ?
C6 C10 C8 49.5(14) . . ?
C25 C11 C6 107.0(14) . . ?
C25 C11 C5 110.7(15) . . ?
C6 C11 C5 60.8(10) . . ?
C25 C11 C8 87.9(16) . . ?
C6 C11 C8 42.7(11) . . ?
C5 C11 C8 34.2(12) . . ?
C25 C11 C15 26.8(14) . . ?
C6 C11 C15 115.0(11) . . ?
C5 C11 C15 91.7(12) . . ?
C8 C11 C15 80.6(13) . . ?
C8 C12 C9 61.1(16) . . ?
C8 C12 C14 174(2) . . ?
C9 C12 C14 120.0(16) . . ?
C8 C12 C15 125(2) . . ?
C9 C12 C15 140.6(18) . . ?
C14 C12 C15 50.1(15) . . ?
C8 C12 C26 140.8(19) . . ?
C9 C12 C26 156.2(15) . . ?
C14 C12 C26 39.7(10) . . ?
C15 C12 C26 44.6(13) . . ?
C8 C12 C22 111(2) . . ?
C9 C12 C22 58.3(16) . . ?
C14 C12 C22 73.3(17) . . ?
C15 C12 C22 122(2) . . ?
C26 C12 C22 98.5(17) . . ?
C8 C12 C13 133.4(19) . . ?
C9 C12 C13 112.1(13) . . ?
C14 C12 C13 52.7(11) . . ?
C15 C12 C13 90.7(15) . . ?
C26 C12 C13 48.6(9) . . ?
C22 C12 C13 56.1(15) . . ?
C8 C12 C5 39.3(16) . . ?
C9 C12 C5 91.5(13) . . ?
C14 C12 C5 143.7(16) . . ?
C15 C12 C5 116.0(17) . . ?
C26 C12 C5 104.9(13) . . ?
C22 C12 C5 115.7(18) . . ?
C13 C12 C5 101.1(12) . . ?
C8 C12 C25 87.5(17) . . ?
C9 C12 C25 125.3(14) . . ?
C14 C12 C25 87.1(14) . . ?
C15 C12 C25 37.1(14) . . ?
C26 C12 C25 73.1(12) . . ?
C22 C12 C25 156.0(18) . . ?
C13 C12 C25 121.5(13) . . ?
C5 C12 C25 88.4(13) . . ?
C8 C12 C27 119.3(19) . . ?
C9 C12 C27 72.9(13) . . ?
C14 C12 C27 57.2(13) . . ?
C15 C12 C27 72.3(16) . . ?
C26 C12 C27 94.6(13) . . ?
C22 C12 C27 69.0(17) . . ?
C13 C12 C27 98.5(13) . . ?
C5 C12 C27 158.6(15) . . ?
C25 C12 C27 88.9(13) . . ?
C26 C13 C14 44.4(12) . . ?
C26 C13 C22 113.5(19) . . ?
C14 C13 C22 75.6(18) . . ?
C26 C13 C12 62.5(11) . . ?
C14 C13 C12 53.8(11) . . ?
C22 C13 C12 59.3(16) . . ?
C26 C14 C15 62(2) . . ?
C26 C14 C13 65.6(16) . . ?
C15 C14 C13 118(2) . . ?
C26 C14 C12 79.8(17) . . ?
C15 C14 C12 66.7(18) . . ?
C13 C14 C12 73.5(13) . . ?
C26 C14 C27 148(2) . . ?
C15 C14 C27 89(2) . . ?
C13 C14 C27 127.4(18) . . ?
C12 C14 C27 78.1(15) . . ?
C26 C14 C22 114(2) . . ?
C15 C14 C22 124(2) . . ?
C13 C14 C22 56.0(15) . . ?
C12 C14 C22 58.1(15) . . ?
C27 C14 C22 71.5(17) . . ?
C25 C15 C26 128(3) . . ?
C25 C15 C14 151(3) . . ?
C26 C15 C14 51.5(18) . . ?
C25 C15 C12 88(2) . . ?
C26 C15 C12 74.1(19) . . ?
C14 C15 C12 63.2(18) . . ?
C25 C15 C27 110(3) . . ?
C26 C15 C27 106(2) . . ?
C14 C15 C27 55.2(17) . . ?
C12 C15 C27 65.5(15) . . ?
C25 C15 C11 30.2(16) . . ?
C26 C15 C11 99(2) . . ?
C14 C15 C11 131(2) . . ?
C12 C15 C11 72.4(14) . . ?
C27 C15 C11 121.9(16) . . ?
C18 C16 C20 101(3) . . ?
C18 C16 C9 92(2) . . ?
C20 C16 C9 62.5(18) . . ?
C18 C16 C27 75(2) . . ?
C20 C16 C27 144(2) . . ?
C9 C16 C27 81.5(14) . . ?
C18 C16 C22 42.9(19) . . ?
C20 C16 C22 86(2) . . ?
C9 C16 C22 49.3(13) . . ?
C27 C16 C22 67.1(15) . . ?
C4 C17 C28 49.5(12) . . ?
C4 C17 C19 47.8(13) . . ?
C28 C17 C19 61.9(14) . . ?
C4 C17 C20 104.8(15) . . ?
C28 C17 C20 57.4(14) . . ?
C19 C17 C20 109.4(16) . . ?
C16 C18 C22 108(3) . . ?
C16 C18 C20 41.9(17) . . ?
C22 C18 C20 91(2) . . ?
C16 C18 C9 53.1(16) . . ?
C22 C18 C9 55.5(18) . . ?
C20 C18 C9 45.9(13) . . ?
C16 C18 C27 72(2) . . ?
C22 C18 C27 79(2) . . ?
C20 C18 C27 106(2) . . ?
C9 C18 C27 71.9(15) . . ?
C4 C19 C17 54.0(14) . . ?
C4 C19 C28 48.1(14) . . ?
C17 C19 C28 56.5(14) . . ?
C4 C19 C2 54.3(14) . . ?
C17 C19 C2 101.9(15) . . ?
C28 C19 C2 54.7(12) . . ?
C16 C20 C9 69(2) . . ?
C16 C20 C28 125(3) . . ?
C9 C20 C28 62.2(16) . . ?
C16 C20 C18 36.7(15) . . ?
C9 C20 C18 70.6(18) . . ?
C28 C20 C18 102(2) . . ?
C16 C20 C23 94(2) . . ?
C9 C20 C23 57.8(15) . . ?
C28 C20 C23 80.2(17) . . ?
C18 C20 C23 120(2) . . ?
C16 C20 C17 149(3) . . ?
C9 C20 C17 102(2) . . ?
C28 C20 C17 40.1(10) . . ?
C18 C20 C17 112.6(19) . . ?
C23 C20 C17 106.1(18) . . ?
C18 C22 C9 74(2) . . ?
C18 C22 C13 153(3) . . ?
C9 C22 C13 116(3) . . ?
C18 C22 C12 112(3) . . ?
C9 C22 C12 54.2(15) . . ?
C13 C22 C12 64.5(17) . . ?
C18 C22 C14 108(3) . . ?
C9 C22 C14 96(2) . . ?
C13 C22 C14 48.4(13) . . ?
C12 C22 C14 48.6(13) . . ?
C18 C22 C16 29.2(14) . . ?
C9 C22 C16 44.9(13) . . ?
C13 C22 C16 148(3) . . ?
C12 C22 C16 86.7(18) . . ?
C14 C22 C16 102.2(19) . . ?
C18 C22 C27 58.8(19) . . ?
C9 C22 C27 69.3(18) . . ?
C13 C22 C27 100(2) . . ?
C12 C22 C27 64.0(16) . . ?
C14 C22 C27 51.7(14) . . ?
C16 C22 C27 51.9(13) . . ?
C18 C22 C28 89(2) . . ?
C9 C22 C28 46.1(13) . . ?
C13 C22 C28 116(2) . . ?
C12 C22 C28 83.9(18) . . ?
C14 C22 C28 132(2) . . ?
C16 C22 C28 71.9(14) . . ?
C27 C22 C28 114(2) . . ?
C10 C23 C9 110(2) . . ?
C10 C23 C8 79(2) . . ?
C9 C23 C8 55.2(16) . . ?
C10 C23 C24 43.4(16) . . ?
C9 C23 C24 84.7(15) . . ?
C8 C23 C24 91.2(19) . . ?
C10 C23 C20 144(2) . . ?
C9 C23 C20 45.7(13) . . ?
C8 C23 C20 97(2) . . ?
C24 C23 C20 101.1(18) . . ?
C10 C23 C6 48.7(15) . . ?
C9 C23 C6 96.7(14) . . ?
C8 C23 C6 42.8(15) . . ?
C24 C23 C6 84.5(14) . . ?
C20 C23 C6 140.1(17) . . ?
C10 C24 C23 35.5(13) . . ?
C15 C25 C11 123(3) . . ?
C15 C25 C12 54.5(19) . . ?
C11 C25 C12 86.4(14) . . ?
C15 C25 C26 26.9(18) . . ?
C11 C25 C26 96.5(15) . . ?
C12 C25 C26 49.1(9) . . ?
C14 C26 C15 67(2) . . ?
C14 C26 C13 70.0(17) . . ?
C15 C26 C13 125(2) . . ?
C14 C26 C12 60.6(15) . . ?
C15 C26 C12 61.2(17) . . ?
C13 C26 C12 68.9(12) . . ?
C14 C26 C25 86.9(18) . . ?
C15 C26 C25 24.7(17) . . ?
C13 C26 C25 126.5(14) . . ?
C12 C26 C25 57.8(10) . . ?
C14 C27 C16 116.0(19) . . ?
C14 C27 C18 97.0(18) . . ?
C16 C27 C18 32.7(11) . . ?
C14 C27 C12 44.7(11) . . ?
C16 C27 C12 82.1(14) . . ?
C18 C27 C12 83.0(15) . . ?
C14 C27 C15 36.1(12) . . ?
C16 C27 C15 123.0(19) . . ?
C18 C27 C15 123(2) . . ?
C12 C27 C15 42.3(11) . . ?
C14 C27 C22 56.9(15) . . ?
C16 C27 C22 61.0(15) . . ?
C18 C27 C22 41.9(14) . . ?
C12 C27 C22 47.0(13) . . ?
C15 C27 C22 81.5(17) . . ?
C14 C27 C9 80.7(15) . . ?
C16 C27 C9 41.4(9) . . ?
C18 C27 C9 52.6(12) . . ?
C12 C27 C9 40.9(9) . . ?
C15 C27 C9 81.8(14) . . ?
C22 C27 C9 42.2(12) . . ?
C4 C28 C17 56.9(14) . . ?
C4 C28 C19 48.6(14) . . ?
C17 C28 C19 61.7(14) . . ?
C4 C28 C9 167(2) . . ?
C17 C28 C9 134.0(17) . . ?
C19 C28 C9 139.4(19) . . ?
C4 C28 C20 136(2) . . ?
C17 C28 C20 82.6(16) . . ?
C19 C28 C20 129(2) . . ?
C9 C28 C20 52.1(14) . . ?
C4 C28 C2 74.9(15) . . ?
C17 C28 C2 131.7(16) . . ?
C19 C28 C2 88.5(15) . . ?
C9 C28 C2 93.7(13) . . ?
C20 C28 C2 141.1(17) . . ?
C4 C28 C8 121.8(19) . . ?
C17 C28 C8 158.4(18) . . ?
C19 C28 C8 136.3(18) . . ?
C9 C28 C8 45.1(12) . . ?
C20 C28 C8 88.9(17) . . ?
C2 C28 C8 52.4(12) . . ?
C4 C28 C22 140(2) . . ?
C17 C28 C22 120.1(17) . . ?
C19 C28 C22 92.9(18) . . ?
C9 C28 C22 46.5(13) . . ?
C20 C28 C22 73.8(17) . . ?
C2 C28 C22 96.7(14) . . ?
C8 C28 C22 75.7(15) . . ?
C66 C51 C56 175(4) . . ?
C66 C51 C61 77(2) . . ?
C56 C51 C61 108(3) . . ?
C66 C51 C53 116(3) . . ?
C56 C51 C53 58(2) . . ?
C61 C51 C53 152(3) . . ?
C66 C51 C68 50.6(17) . . ?
C56 C51 C68 124(3) . . ?
C61 C51 C68 124(3) . . ?
C53 C51 C68 65.9(19) . . ?
C66 C51 C67 95(2) . . ?
C56 C51 C67 81(2) . . ?
C61 C51 C67 144(3) . . ?
C53 C51 C67 61.9(18) . . ?
C68 C51 C67 67.9(19) . . ?
C66 C51 C66 45.2(17) . 3 ?
C56 C51 C66 137(3) . 3 ?
C61 C51 C66 72.6(19) . 3 ?
C53 C51 C66 135(2) . 3 ?
C68 C51 C66 81.3(19) . 3 ?
C67 C51 C66 77.4(18) . 3 ?
C66 C51 C55 120(3) . . ?
C56 C51 C55 61(2) . . ?
C61 C51 C55 94(2) . . ?
C53 C51 C55 99(2) . . ?
C68 C51 C55 126(3) . . ?
C67 C51 C55 59.9(19) . . ?
C66 C51 C55 75.5(19) 3 . ?
C66 C51 C60 56.6(16) . . ?
C56 C51 C60 126(3) . . ?
C61 C51 C60 43.3(15) . . ?
C53 C51 C60 122(2) . . ?
C68 C51 C60 87(2) . . ?
C67 C51 C60 151(2) . . ?
C66 C51 C60 84.8(18) 3 . ?
C55 C51 C60 137(2) . . ?
C66 C51 C52 37.7(13) . . ?
C56 C51 C52 139(3) . . ?
C61 C51 C52 105(2) . . ?
C53 C51 C52 99(2) . . ?
C68 C51 C52 44.5(14) . . ?
C67 C51 C52 57.8(14) . . ?
C66 C51 C52 38.7(10) 3 . ?
C55 C51 C52 93.6(19) . . ?
C60 C51 C52 94.2(16) . . ?
C66 C51 C61 58.1(17) . 3 ?
C56 C51 C61 127(3) . 3 ?
C61 C51 C61 24.2(13) . 3 ?
C53 C51 C61 170(2) . 3 ?
C68 C51 C61 109(2) . 3 ?
C67 C51 C61 125(2) . 3 ?
C66 C51 C61 49.0(12) 3 3 ?
C55 C51 C61 91(2) . 3 ?
C60 C51 C61 48.4(12) . 3 ?
C52 C51 C61 81.3(14) . 3 ?
C66 C52 C66 58.4(18) 3 . ?
C66 C52 C68 55.1(14) 3 3 ?
C66 C52 C68 107.2(19) . 3 ?
C66 C52 C68 107.2(19) 3 . ?
C66 C52 C68 55.1(14) . . ?
C68 C52 C68 162(3) 3 . ?
C66 C52 C65 113.5(16) 3 . ?
C66 C52 C65 156.9(17) . . ?
C68 C52 C65 79.0(18) 3 . ?
C68 C52 C65 115.5(19) . . ?
C66 C52 C65 156.9(17) 3 3 ?
C66 C52 C65 113.5(16) . 3 ?
C68 C52 C65 115.5(19) 3 3 ?
C68 C52 C65 79.0(18) . 3 ?
C65 C52 C65 82(3) . 3 ?
C66 C52 C64 114.7(12) 3 3 ?
C66 C52 C64 152.9(14) . 3 ?
C68 C52 C64 59.6(14) 3 3 ?
C68 C52 C64 138.0(19) . 3 ?
C65 C52 C64 49.3(15) . 3 ?
C65 C52 C64 61.3(16) 3 3 ?
C66 C52 C64 152.9(14) 3 . ?
C66 C52 C64 114.7(12) . . ?
C68 C52 C64 138.0(19) 3 . ?
C68 C52 C64 59.6(14) . . ?
C65 C52 C64 61.3(16) . . ?
C65 C52 C64 49.3(15) 3 . ?
C64 C52 C64 83.0(19) 3 . ?
C66 C52 C67 86.0(14) 3 . ?
C66 C52 C67 88.9(15) . . ?
C68 C52 C67 111.9(14) 3 . ?
C68 C52 C67 67.1(14) . . ?
C65 C52 C67 68.4(16) . . ?
C65 C52 C67 116.5(18) 3 . ?
C64 C52 C67 117.6(14) 3 . ?
C64 C52 C67 67.2(13) . . ?
C66 C52 C67 88.9(15) 3 3 ?
C66 C52 C67 86.0(14) . 3 ?
C68 C52 C67 67.1(14) 3 3 ?
C68 C52 C67 111.9(14) . 3 ?
C65 C52 C67 116.5(18) . 3 ?
C65 C52 C67 68.4(16) 3 3 ?
C64 C52 C67 67.2(13) 3 3 ?
C64 C52 C67 117.6(14) . 3 ?
C67 C52 C67 174(2) . 3 ?
C66 C52 C51 59.1(14) 3 . ?
C66 C52 C51 38.0(14) . . ?
C68 C52 C51 113.0(19) 3 . ?
C68 C52 C51 51.1(15) . . ?
C65 C52 C51 118.9(16) . . ?
C65 C52 C51 130.0(16) 3 . ?
C64 C52 C51 165.4(13) 3 . ?
C64 C52 C51 98.5(13) . . ?
C67 C52 C51 51.2(13) . . ?
C67 C52 C51 123.4(16) 3 . ?
C66 C52 C51 38.0(14) 3 3 ?
C66 C52 C51 59.1(14) . 3 ?
C68 C52 C51 51.1(15) 3 3 ?
C68 C52 C51 113.0(19) . 3 ?
C65 C52 C51 130.0(16) . 3 ?
C65 C52 C51 118.9(16) 3 3 ?
C64 C52 C51 98.5(13) 3 3 ?
C64 C52 C51 165.4(13) . 3 ?
C67 C52 C51 123.4(16) . 3 ?
C67 C52 C51 51.2(13) 3 3 ?
C51 C52 C51 84(2) . 3 ?
C56 C53 C51 58(2) . . ?
C56 C53 C67 83(2) . . ?
C51 C53 C67 64.8(18) . . ?
C56 C53 C68 118(2) . . ?
C51 C53 C68 60.1(18) . . ?
C67 C53 C68 67.0(16) . . ?
C56 C53 C54 119(2) . . ?
C51 C53 C54 109(2) . . ?
C67 C53 C54 46.8(13) . . ?
C68 C53 C54 77.1(15) . . ?
C56 C53 C66 87.5(19) . . ?
C51 C53 C66 29.4(15) . . ?
C67 C53 C66 64.0(13) . . ?
C68 C53 C66 30.9(11) . . ?
C54 C53 C66 95.8(13) . . ?
C67 C54 C64 84(2) . . ?
C67 C54 C53 59.8(17) . . ?
C64 C54 C53 96.4(17) . . ?
C67 C54 C62 39.9(15) . 3 ?
C64 C54 C62 105.3(18) . 3 ?
C53 C54 C62 90.9(14) . 3 ?
C67 C54 C68 56.7(16) . . ?
C64 C54 C68 48.4(13) . . ?
C53 C54 C68 48.6(12) . . ?
C62 C54 C68 95.6(14) 3 . ?
C67 C54 C65 55.5(17) . . ?
C64 C54 C65 48.0(14) . . ?
C53 C54 C65 106.4(16) . . ?
C62 C54 C65 58.7(13) 3 . ?
C68 C54 C65 68.1(13) . . ?
C56 C55 C67 74(2) . . ?
C56 C55 C62 108(3) . 3 ?
C67 C55 C62 48.2(16) . 3 ?
C56 C55 C51 48.7(19) . . ?
C67 C55 C51 57.7(18) . . ?
C62 C55 C51 106(2) 3 . ?
C56 C55 C66 101(2) . 3 ?
C67 C55 C66 66.4(16) . 3 ?
C62 C55 C66 92.4(19) 3 3 ?
C51 C55 C66 52.3(15) . 3 ?
C56 C55 C60 113(2) . 3 ?
C67 C55 C60 110(2) . 3 ?
C62 C55 C60 124(2) 3 3 ?
C51 C55 C60 76.3(18) . 3 ?
C66 C55 C60 43.5(10) 3 3 ?
C56 C55 C63 134(2) . 3 ?
C67 C55 C63 61.5(16) . 3 ?
C62 C55 C63 48.9(14) 3 3 ?
C51 C55 C63 95(2) . 3 ?
C66 C55 C63 51.8(12) 3 3 ?
C60 C55 C63 74.7(14) 3 3 ?
C56 C55 C61 68.5(19) . . ?
C67 C55 C61 93.3(19) . . ?
C62 C55 C61 138(2) 3 . ?
C51 C55 C61 38.5(14) . . ?
C66 C55 C61 50.3(11) 3 . ?
C60 C55 C61 44.7(11) 3 . ?
C63 C55 C61 101.7(17) 3 . ?
C53 C56 C51 63(2) . . ?
C53 C56 C55 107(3) . . ?
C51 C56 C55 70(2) . . ?
C53 C56 C67 53.3(17) . . ?
C51 C56 C67 55(2) . . ?
C55 C56 C67 54.6(18) . . ?
C53 C56 C61 97(2) . . ?
C51 C56 C61 37.0(18) . . ?
C55 C56 C61 70.7(19) . . ?
C67 C56 C61 86.9(16) . . ?
C65 C57 C65 100(4) . 3 ?
C65 C57 C64 64(2) . 3 ?
C65 C57 C64 80(2) 3 3 ?
C65 C57 C64 80(2) . . ?
C65 C57 C64 64(2) 3 . ?
C64 C57 C64 122(3) 3 . ?
C65 C57 C52 50.2(18) . . ?
C65 C57 C52 50.2(18) 3 . ?
C64 C57 C52 61.1(15) 3 . ?
C64 C57 C52 61.1(15) . . ?
C63 C58 C65 66(2) . 3 ?
C63 C58 C68 66.3(18) . . ?
C65 C58 C68 72.1(18) 3 . ?
C63 C58 C64 105(2) . . ?
C65 C58 C64 51.1(16) 3 . ?
C68 C58 C64 59.9(15) . . ?
C63 C58 C59 44.7(15) . . ?
C65 C58 C59 103.6(18) 3 . ?
C68 C58 C59 56.1(13) . . ?
C64 C58 C59 115.8(15) . . ?
C63 C59 C68 60.1(15) . . ?
C63 C59 C60 111.2(17) . . ?
C68 C59 C60 85.5(14) . . ?
C63 C59 C66 68.2(15) . . ?
C68 C59 C66 39.9(11) . . ?
C60 C59 C66 50.8(9) . . ?
C63 C59 C58 38.9(13) . . ?
C68 C59 C58 50.5(12) . . ?
C60 C59 C58 133.7(14) . . ?
C66 C59 C58 83.0(11) . . ?
C61 C60 C66 71.9(15) . . ?
C61 C60 C61 39.1(18) . 3 ?
C66 C60 C61 70.1(13) . 3 ?
C61 C60 C59 133.1(18) . . ?
C66 C60 C59 67.5(11) . . ?
C61 C60 C59 134.4(15) 3 . ?
C61 C60 C51 50.7(15) . . ?
C66 C60 C51 41.9(13) . . ?
C61 C60 C51 76.6(16) 3 . ?
C59 C60 C51 83.0(14) . . ?
C61 C60 C55 109.0(19) . 3 ?
C66 C60 C55 66.8(14) . 3 ?
C61 C60 C55 73.0(14) 3 3 ?
C59 C60 C55 75.6(13) . 3 ?
C51 C60 C55 108.3(17) . 3 ?
C61 C61 C60 92(3) 3 . ?
C61 C61 C51 122.4(17) 3 . ?
C60 C61 C51 86(2) . . ?
C61 C61 C66 82.6(13) 3 . ?
C60 C61 C66 62.0(14) . . ?
C51 C61 C66 46.5(16) . . ?
C61 C61 C60 49(2) 3 3 ?
C60 C61 C60 136.6(19) . 3 ?
C51 C61 C60 99(2) . 3 ?
C66 C61 C60 90.7(14) . 3 ?
C61 C61 C66 63.0(12) 3 3 ?
C60 C61 C66 97.7(17) . 3 ?
C51 C61 C66 60.4(17) . 3 ?
C66 C61 C66 39.4(11) . 3 ?
C60 C61 C66 51.7(10) 3 3 ?
C61 C61 C56 147(2) 3 . ?
C60 C61 C56 105.2(18) . . ?
C51 C61 C56 34.9(16) . . ?
C66 C61 C56 81.4(14) . . ?
C60 C61 C56 102.9(16) 3 . ?
C66 C61 C56 86.8(14) 3 . ?
C61 C61 C51 33.4(10) 3 3 ?
C60 C61 C51 82.2(17) . 3 ?
C51 C61 C51 90(2) . 3 ?
C66 C61 C51 49.9(12) . 3 ?
C60 C61 C51 54.9(12) 3 3 ?
C66 C61 C51 34.6(11) 3 3 ?
C56 C61 C51 120.7(15) . 3 ?
C61 C61 C55 108(3) 3 . ?
C60 C61 C55 133.4(19) . . ?
C51 C61 C55 47.6(17) . . ?
C66 C61 C55 78.8(14) . . ?
C60 C61 C55 62.3(14) 3 . ?
C66 C61 C55 59.0(13) 3 . ?
C56 C61 C55 40.9(13) . . ?
C51 C61 C55 91.7(15) 3 . ?
C67 C62 C63 82(2) 3 . ?
C67 C62 C55 64.8(19) 3 3 ?
C63 C62 C55 80.7(19) . 3 ?
C67 C62 C54 38.7(15) 3 3 ?
C63 C62 C54 106.2(17) . 3 ?
C55 C62 C54 98.7(18) 3 3 ?
C67 C62 C65 59.0(17) 3 3 ?
C63 C62 C65 45.7(14) . 3 ?
C55 C62 C65 103(2) 3 3 ?
C54 C62 C65 63.9(14) 3 3 ?
C58 C63 C59 96(2) . . ?
C58 C63 C65 67(2) . 3 ?
C59 C63 C65 143(2) . 3 ?
C58 C63 C68 67.3(18) . . ?
C59 C63 C68 69.8(17) . . ?
C65 C63 C68 73(2) 3 . ?
C58 C63 C62 135(2) . . ?
C59 C63 C62 126(2) . . ?
C65 C63 C62 83(2) 3 . ?
C68 C63 C62 137(2) . . ?
C58 C63 C66 108(2) . . ?
C59 C63 C66 68.6(14) . . ?
C65 C63 C66 84.3(18) 3 . ?
C68 C63 C66 40.7(13) . . ?
C62 C63 C66 102.2(17) . . ?
C58 C63 C67 128(2) . 3 ?
C59 C63 C67 123(2) . 3 ?
C65 C63 C67 61.0(17) 3 3 ?
C68 C63 C67 94.0(18) . 3 ?
C62 C63 C67 42.6(13) . 3 ?
C66 C63 C67 65.1(13) . 3 ?
C58 C63 C52 90.3(18) . . ?
C59 C63 C52 102.7(17) . . ?
C65 C63 C52 47.2(15) 3 . ?
C68 C63 C52 43.4(12) . . ?
C62 C63 C52 94.1(15) . . ?
C66 C63 C52 37.1(9) . . ?
C67 C63 C52 52.0(10) 3 . ?
C58 C63 C55 169(2) . 3 ?
C59 C63 C55 82.5(17) . 3 ?
C65 C63 C55 107(2) 3 3 ?
C68 C63 C55 102.5(19) . 3 ?
C62 C63 C55 50.3(15) . 3 ?
C66 C63 C55 61.8(14) . 3 ?
C67 C63 C55 46.7(13) 3 3 ?
C52 C63 C55 79.6(14) . 3 ?
C58 C63 C64 43.5(15) . . ?
C59 C63 C64 109.5(18) . . ?
C65 C63 C64 36.0(15) 3 . ?
C68 C63 C64 44.4(13) . . ?
C62 C63 C64 119.3(18) . . ?
C66 C63 C64 74.8(13) . . ?
C67 C63 C64 88.9(14) 3 . ?
C52 C63 C64 47.5(10) . . ?
C55 C63 C64 127.0(17) 3 . ?
C57 C64 C65 56.5(19) . 3 ?
C57 C64 C54 127(2) . . ?
C65 C64 C54 156(3) 3 . ?
C57 C64 C68 123(2) . . ?
C65 C64 C68 76(2) 3 . ?
C54 C64 C68 84.5(18) . . ?
C57 C64 C58 113.0(19) . . ?
C65 C64 C58 62.1(19) 3 . ?
C54 C64 C58 120(2) . . ?
C68 C64 C58 58.5(15) . . ?
C57 C64 C65 48.8(16) . . ?
C65 C64 C65 80(3) 3 . ?
C54 C64 C65 88(2) . . ?
C68 C64 C65 97(2) . . ?
C58 C64 C65 138(2) . . ?
C57 C64 C52 77.4(18) . . ?
C65 C64 C52 55.8(17) 3 . ?
C54 C64 C52 100.2(16) . . ?
C68 C64 C52 49.1(13) . . ?
C58 C64 C52 89.8(14) . . ?
C65 C64 C52 51.9(14) . . ?
C57 C64 C67 110(2) . . ?
C65 C64 C67 113(2) 3 . ?
C54 C64 C67 43.3(13) . . ?
C68 C64 C67 59.3(15) . . ?
C58 C64 C67 116.6(17) . . ?
C65 C64 C67 61.0(17) . . ?
C52 C64 C67 57.0(11) . . ?
C57 C64 C63 97.8(17) . . ?
C65 C64 C63 41.3(17) 3 . ?
C54 C64 C63 126.2(18) . . ?
C68 C64 C63 43.2(13) . . ?
C58 C64 C63 31.5(11) . . ?
C65 C64 C63 106.7(19) . . ?
C52 C64 C63 58.9(10) . . ?
C67 C64 C63 99.7(14) . . ?
C57 C64 C64 28.9(16) . 3 ?
C65 C64 C64 45.4(18) 3 3 ?
C54 C64 C64 124(2) . 3 ?
C68 C64 C64 95.7(14) . 3 ?
C58 C64 C64 107.3(19) . 3 ?
C65 C64 C64 35.8(14) . 3 ?
C52 C64 C64 48.5(9) . 3 ?
C67 C64 C64 89.4(15) . 3 ?
C63 C64 C64 81.2(14) . 3 ?
C57 C65 C64 59.8(19) . 3 ?
C57 C65 C52 89(2) . . ?
C64 C65 C52 75(2) 3 . ?
C57 C65 C63 162(3) . 3 ?
C64 C65 C63 103(3) 3 3 ?
C52 C65 C63 84(2) . 3 ?
C57 C65 C58 120(3) . 3 ?
C64 C65 C58 67(2) 3 3 ?
C52 C65 C58 102(2) . 3 ?
C63 C65 C58 46.8(15) 3 3 ?
C57 C65 C64 51.3(16) . . ?
C64 C65 C64 99(3) 3 . ?
C52 C65 C64 66.8(17) . . ?
C63 C65 C64 137(3) 3 . ?
C58 C65 C64 164(3) 3 . ?
C57 C65 C68 110(2) . 3 ?
C64 C65 C68 57.2(18) 3 3 ?
C52 C65 C68 48.1(13) . 3 ?
C63 C65 C68 54.0(16) 3 3 ?
C58 C65 C68 54.2(15) 3 3 ?
C64 C65 C68 114(2) . 3 ?
C57 C65 C67 118(3) . . ?
C64 C65 C67 138(3) 3 . ?
C52 C65 C67 62.9(15) . . ?
C63 C65 C67 72.4(19) 3 . ?
C58 C65 C67 119(2) 3 . ?
C64 C65 C67 67.0(18) . . ?
C68 C65 C67 91.0(19) 3 . ?
C57 C65 C65 39.8(18) . 3 ?
C64 C65 C65 57(2) 3 3 ?
C52 C65 C65 49.1(14) . 3 ?
C63 C65 C65 130.7(19) 3 3 ?
C58 C65 C65 121(3) 3 3 ?
C64 C65 C65 43.5(16) . 3 ?
C68 C65 C65 80.1(18) 3 3 ?
C67 C65 C65 94(2) . 3 ?
C57 C65 C62 146(2) . 3 ?
C64 C65 C62 153(3) 3 3 ?
C52 C65 C62 95.2(18) . 3 ?
C63 C65 C62 50.9(15) 3 3 ?
C58 C65 C62 91.8(19) 3 3 ?
C64 C65 C62 100(2) . 3 ?
C68 C65 C62 97.5(18) 3 3 ?
C67 C65 C62 39.6(12) . 3 ?
C65 C65 C62 133(2) 3 3 ?
C57 C65 C54 90.2(19) . . ?
C64 C65 C54 142(3) 3 . ?
C52 C65 C54 82.9(16) . . ?
C63 C65 C54 105(2) 3 . ?
C58 C65 C54 149(2) 3 . ?
C64 C65 C54 43.9(14) . . ?
C68 C65 C54 124(2) 3 . ?
C67 C65 C54 36.7(12) . . ?
C65 C65 C54 86(2) 3 . ?
C62 C65 C54 57.4(13) 3 . ?
C57 C65 C66 117(2) . 3 ?
C64 C65 C66 83(2) 3 3 ?
C52 C65 C66 29.9(9) . 3 ?
C63 C65 C66 54.0(15) 3 3 ?
C58 C65 C66 79.6(16) 3 3 ?
C64 C65 C66 93.2(18) . 3 ?
C68 C65 C66 32.1(11) 3 3 ?
C67 C65 C66 59.5(13) . 3 ?
C65 C65 C66 77.9(10) 3 3 ?
C62 C65 C66 76.7(14) 3 3 ?
C54 C65 C66 92.5(15) . 3 ?
C66 C66 C51 88(3) 3 . ?
C66 C66 C68 121(2) 3 . ?
C51 C66 C68 77(2) . . ?
C66 C66 C52 60.8(9) 3 . ?
C51 C66 C52 104(2) . . ?
C68 C66 C52 68.5(16) . . ?
C66 C66 C60 119.3(10) 3 . ?
C51 C66 C60 82(2) . . ?
C68 C66 C60 114.2(19) . . ?
C52 C66 C60 174(2) . . ?
C66 C66 C51 47.1(18) 3 3 ?
C51 C66 C51 125(2) . 3 ?
C68 C66 C51 148(2) . 3 ?
C52 C66 C51 82.2(15) . 3 ?
C60 C66 C51 93.9(17) . 3 ?
C66 C66 C61 78.8(12) 3 . ?
C51 C66 C61 56.4(18) . . ?
C68 C66 C61 129(2) . . ?
C52 C66 C61 136.7(17) . . ?
C60 C66 C61 46.1(12) . . ?
C51 C66 C61 81.1(16) 3 . ?
C66 C66 C63 131.9(17) 3 . ?
C51 C66 C63 129(2) . . ?
C68 C66 C63 55.8(16) . . ?
C52 C66 C63 78.3(12) . . ?
C60 C66 C63 98.9(14) . . ?
C51 C66 C63 106.9(18) 3 . ?
C61 C66 C63 144.9(16) . . ?
C66 C66 C59 173(3) 3 . ?
C51 C66 C59 99(2) . . ?
C68 C66 C59 61.7(15) . . ?
C52 C66 C59 117.4(13) . . ?
C60 C66 C59 61.7(11) . . ?
C51 C66 C59 127.0(18) 3 . ?
C61 C66 C59 104.4(13) . . ?
C63 C66 C59 43.2(10) . . ?
C66 C66 C61 61.8(10) 3 3 ?
C51 C66 C61 87(2) . 3 ?
C68 C66 C61 164(2) . 3 ?
C52 C66 C61 120.6(14) . 3 ?
C60 C66 C61 58.2(12) . 3 ?
C51 C66 C61 47.0(13) 3 3 ?
C61 C66 C61 34.4(15) . 3 ?
C63 C66 C61 136.5(16) . 3 ?
C59 C66 C61 117.7(13) . 3 ?
C66 C66 C55 99(2) 3 3 ?
C51 C66 C55 150(2) . 3 ?
C68 C66 C55 122(2) . 3 ?
C52 C66 C55 104.5(16) . 3 ?
C60 C66 C55 69.7(14) . 3 ?
C51 C66 C55 52.2(16) 3 3 ?
C61 C66 C55 96.0(15) . 3 ?
C63 C66 C55 66.4(14) . 3 ?
C59 C66 C55 74.9(13) . 3 ?
C61 C66 C55 70.8(14) 3 3 ?
C66 C66 C67 75.7(19) 3 3 ?
C51 C66 C67 160(2) . 3 ?
C68 C66 C67 101.5(19) . 3 ?
C52 C66 C67 57.5(11) . 3 ?
C60 C66 C67 116.6(16) . 3 ?
C51 C66 C67 49.5(14) 3 3 ?
C61 C66 C67 129.1(15) . 3 ?
C63 C66 C67 60.8(13) . 3 ?
C59 C66 C67 97.8(13) . 3 ?
C61 C66 C67 94.7(13) 3 3 ?
C55 C66 C67 47.0(13) 3 3 ?
C54 C67 C62 101(2) . 3 ?
C54 C67 C53 73.4(19) . . ?
C62 C67 C53 138(2) 3 . ?
C54 C67 C51 123(3) . . ?
C62 C67 C51 129(3) 3 . ?
C53 C67 C51 53.2(16) . . ?
C54 C67 C55 148(3) . . ?
C62 C67 C55 67(2) 3 . ?
C53 C67 C55 95(2) . . ?
C51 C67 C55 62.4(19) . . ?
C54 C67 C52 108(2) . . ?
C62 C67 C52 119(2) 3 . ?
C53 C67 C52 102.4(17) . . ?
C51 C67 C52 71.0(17) . . ?
C55 C67 C52 103.1(19) . . ?
C54 C67 C68 84(2) . . ?
C62 C67 C68 165(2) 3 . ?
C53 C67 C68 57.6(15) . . ?
C51 C67 C68 53.8(17) . . ?
C55 C67 C68 115(2) . . ?
C52 C67 C68 46.3(11) . . ?
C54 C67 C65 88(2) . . ?
C62 C67 C65 81(2) 3 . ?
C53 C67 C65 139(2) . . ?
C51 C67 C65 119(2) . . ?
C55 C67 C65 118(2) . . ?
C52 C67 C65 48.7(13) . . ?
C68 C67 C65 84.7(18) . . ?
C54 C67 C64 52.7(16) . . ?
C62 C67 C64 123(2) 3 . ?
C53 C67 C64 88.3(17) . . ?
C51 C67 C64 104(2) . . ?
C55 C67 C64 159(2) . . ?
C52 C67 C64 55.8(12) . . ?
C68 C67 C64 50.3(13) . . ?
C65 C67 C64 52.0(15) . . ?
C54 C67 C63 127(2) . 3 ?
C62 C67 C63 55.0(16) 3 3 ?
C53 C67 C63 157(2) . 3 ?
C51 C67 C63 104(2) . 3 ?
C55 C67 C63 71.8(18) . 3 ?
C52 C67 C63 64.3(12) . 3 ?
C68 C67 C63 110.4(18) . 3 ?
C65 C67 C63 46.6(14) . 3 ?
C64 C67 C63 97.7(16) . 3 ?
C54 C67 C56 108(2) . . ?
C62 C67 C56 104(2) 3 . ?
C53 C67 C56 43.8(14) . . ?
C51 C67 C56 43.5(16) . . ?
C55 C67 C56 51.5(17) . . ?
C52 C67 C56 114.5(18) . . ?
C68 C67 C56 86.8(18) . . ?
C65 C67 C56 161(2) . . ?
C64 C67 C56 131(2) . . ?
C63 C67 C56 122.2(19) 3 . ?
C54 C67 C66 144(2) . 3 ?
C62 C67 C66 103(2) 3 3 ?
C53 C67 C66 103.8(16) . 3 ?
C51 C67 C66 53.0(15) . 3 ?
C55 C67 C66 66.6(16) . 3 ?
C52 C67 C66 36.5(9) . 3 ?
C68 C67 C66 66.1(13) . 3 ?
C65 C67 C66 71.0(15) . 3 ?
C64 C67 C66 92.2(14) . 3 ?
C63 C67 C66 54.1(11) 3 3 ?
C56 C67 C66 90.0(16) . 3 ?
C66 C68 C52 56.4(16) . . ?
C66 C68 C51 52.4(19) . . ?
C52 C68 C51 84(2) . . ?
C66 C68 C63 84(2) . . ?
C52 C68 C63 86.6(18) . . ?
C51 C68 C63 132(2) . . ?
C66 C68 C58 130(2) . . ?
C52 C68 C58 107(2) . . ?
C51 C68 C58 168(3) . . ?
C63 C68 C58 46.4(14) . . ?
C66 C68 C64 128(2) . . ?
C52 C68 C64 71.3(18) . . ?
C51 C68 C64 128(2) . . ?
C63 C68 C64 92(2) . . ?
C58 C68 C64 61.6(16) . . ?
C66 C68 C53 106(2) . . ?
C52 C68 C53 120(2) . . ?
C51 C68 C53 54.0(17) . . ?
C63 C68 C53 153(2) . . ?
C58 C68 C53 121(2) . . ?
C64 C68 C53 100.6(19) . . ?
C66 C68 C59 78.4(18) . . ?
C52 C68 C59 121(2) . . ?
C51 C68 C59 97(2) . . ?
C63 C68 C59 50.1(14) . . ?
C58 C68 C59 73.4(15) . . ?
C64 C68 C59 135(2) . . ?
C53 C68 C59 106.1(18) . . ?
C66 C68 C67 89(2) . . ?
C52 C68 C67 66.6(14) . . ?
C51 C68 C67 58.3(17) . . ?
C63 C68 C67 151(2) . . ?
C58 C68 C67 130(2) . . ?
C64 C68 C67 70.4(17) . . ?
C53 C68 C67 55.4(14) . . ?
C59 C68 C67 154(2) . . ?
C66 C68 C65 95(2) . 3 ?
C52 C68 C65 52.9(15) . 3 ?
C51 C68 C65 137(2) . 3 ?
C63 C68 C65 53.0(16) . 3 ?
C58 C68 C65 53.6(15) . 3 ?
C64 C68 C65 46.4(15) . 3 ?
C53 C68 C65 147(2) . 3 ?
C59 C68 C65 103.2(19) . 3 ?
C67 C68 C65 100.5(19) . 3 ?
C66 C68 C66 29.4(13) . 3 ?
C52 C68 C66 34.1(12) . 3 ?
C51 C68 C66 52.8(16) . 3 ?
C63 C68 C66 99.4(18) . 3 ?
C58 C68 C66 136.1(19) . 3 ?
C64 C68 C66 102.2(18) . 3 ?
C53 C68 C66 100.9(16) . 3 ?
C59 C68 C66 107.6(16) . 3 ?
C67 C68 C66 64.1(14) . 3 ?
C65 C68 C66 85.0(16) 3 3 ?
C66 C68 C54 128(2) . . ?
C52 C68 C54 90.1(16) . . ?
C51 C68 C54 90.0(19) . . ?
C63 C68 C54 138(2) . . ?
C58 C68 C54 95.1(17) . . ?
C64 C68 C54 47.1(13) . . ?
C53 C68 C54 54.3(13) . . ?
C59 C68 C54 148.2(19) . . ?
C67 C68 C54 39.1(12) . . ?
C65 C68 C54 92.4(17) 3 . ?
C66 C68 C54 101.2(14) 3 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046


# Attachment 'cdad-compound1-3cif-rev1.cif.txt'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 750248'
#TrackingRef 'cdad-compound1-3cif-rev1.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C42H70O35), 4(C10H16), 31.7(H2O)'
_chemical_formula_sum            'C208 H403.40 O171.70'
_chemical_formula_weight         5651.91

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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   29.42010(10)
_cell_length_b                   29.8907(2)
_cell_length_c                   30.6856(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26984.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7421
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      24.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12100
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            263809
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.37
_reflns_number_total             29178
_reflns_number_gt                21367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0689P)²+60.9424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         29178
_refine_ls_number_parameters     4383
_refine_ls_number_restraints     6761
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003

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
O05A_5 O 0.50049(8) 0.24344(7) 0.87190(7) 0.0214(5) Uani 1 1 d U . .
O04A_5 O 0.41709(7) 0.32263(7) 0.91730(7) 0.0207(5) Uani 1 1 d U . .
O03A_5 O 0.47528(8) 0.30907(8) 0.98798(7) 0.0269(6) Uani 1 1 d U . .
H03A_5 H 0.4894 0.2978 1.0082 0.040 Uiso 1 1 calc R . .
O02A_5 O 0.51854(8) 0.22254(8) 0.98857(7) 0.0254(5) Uani 1 1 d U . .
H02A_5 H 0.5131 0.1962 0.9833 0.038 Uiso 1 1 calc R . .
O06A_5 O 0.48364(9) 0.32266(8) 0.82345(8) 0.0338(6) Uani 1 1 d U . .
H06A_5 H 0.4833 0.3306 0.7979 0.051 Uiso 1 1 calc R . .
O15A_5 O 0.38815(7) 0.37603(7) 0.86986(7) 0.0214(5) Uani 1 1 d U . .
O14A_5 O 0.27417(7) 0.36277(7) 0.91703(7) 0.0181(5) Uani 1 1 d U A .
O13A_5 O 0.32230(8) 0.40341(8) 0.98606(7) 0.0284(6) Uani 1 1 d U . .
H13A_5 H 0.2994 0.3903 0.9944 0.043 Uiso 1 1 calc R . .
O12A_5 O 0.41830(8) 0.38354(8) 0.98545(7) 0.0305(6) Uani 1 1 d U . .
H12A_5 H 0.4381 0.4027 0.9884 0.046 Uiso 1 1 calc R . .
O16A_5 O 0.31375(10) 0.41022(8) 0.82059(7) 0.0397(7) Uani 1 1 d U . .
H16A_5 H 0.3173 0.4143 0.7944 0.060 Uiso 1 1 calc R . .
O25A_5 O 0.21339(8) 0.37331(7) 0.86943(7) 0.0252(5) Uani 1 1 d U A .
O24A_5 O 0.15814(7) 0.27423(7) 0.91663(7) 0.0177(5) Uani 1 1 d U . .
O23A_5 O 0.14983(15) 0.34018(16) 0.98489(13) 0.0318(11) Uani 0.523(10) 1 d PDU
A -1
H23A_5 H 0.1395 0.3149 0.9881 0.048 Uiso 0.523(10) 1 calc PR A -1
O23E_5 O 0.15474(15) 0.33526(15) 0.98729(13) 0.0222(11) Uani 0.477(10) 1 d PDU
A -2
H23E_5 H 0.1457 0.3094 0.9890 0.033 Uiso 0.477(10) 1 calc PR A -2
O22A_5 O 0.22751(8) 0.39928(8) 0.98596(7) 0.0287(6) Uani 1 1 d U . .
H22A_5 H 0.2548 0.3945 0.9830 0.043 Uiso 1 1 calc R . .
O26A_5 O 0.14039(10) 0.32984(9) 0.82137(9) 0.0500(8) Uani 1 1 d DU . .
H26A_5 H 0.1224(3) 0.3469(4) 0.8333(5) 0.075 Uiso 1 1 d D . .
O35A_5 O 0.11297(7) 0.23137(7) 0.87055(7) 0.0196(5) Uani 1 1 d U . .
O34A_5 O 0.15285(7) 0.12578(7) 0.91891(7) 0.0201(5) Uani 1 1 d U . .
O33A_5 O 0.10461(8) 0.16437(7) 0.98824(7) 0.0253(6) Uani 1 1 d U . .
H33A_5 H 0.1163 0.1395 0.9887 0.038 Uiso 1 1 calc R . .
O32A_5 O 0.10199(8) 0.26066(8) 0.98601(7) 0.0260(6) Uani 1 1 d U . .
H32A_5 H 0.0767 0.2659 0.9961 0.039 Uiso 1 1 calc R . .
O36A_5 O 0.09741(9) 0.15109(8) 0.82173(7) 0.0326(6) Uani 1 1 d U . .
H36A_5 H 0.0978 0.1383 0.7981 0.049 Uiso 1 1 calc R . .
O45A_5 O 0.15594(8) 0.06532(7) 0.87165(7) 0.0226(5) Uani 1 1 d U . .
O44A_5 O 0.26452(7) 0.03031(7) 0.91872(7) 0.0199(5) Uani 1 1 d U B .
O43A_5 O 0.20400(8) 0.01367(8) 0.98764(7) 0.0307(6) Uani 1 1 d U . .
H43A_5 H 0.2311 0.0072 0.9875 0.046 Uiso 1 1 calc R . .
O42A_5 O 0.12623(8) 0.07205(8) 0.98756(7) 0.0280(6) Uani 1 1 d U . .
H42A_5 H 0.1009 0.0616 0.9920 0.042 Uiso 1 1 calc R . .
O46A_5 O 0.20326(11) 0.00450(8) 0.82054(8) 0.0461(8) Uani 1 1 d U . .
H46A_5 H 0.2152 -0.0050 0.7982 0.069 Uiso 1 1 calc R . .
O55A_5 O 0.31481(8) -0.00684(7) 0.87213(7) 0.0257(5) Uani 1 1 d U B .
O54A_5 O 0.41168(8) 0.05574(7) 0.91690(7) 0.0221(5) Uani 1 1 d U . .
O53A_5 O 0.38810(8) -0.00160(8) 0.98661(7) 0.0292(6) Uani 1 1 d U B .
H53A_5 H 0.4116 0.0129 0.9844 0.044 Uiso 1 1 calc R . .
O52A_5 O 0.29125(8) -0.01971(9) 0.98847(8) 0.0337(6) Uani 1 1 d U . .
H52A_5 H 0.3071 -0.0126 1.0094 0.051 Uiso 1 1 calc R . .
C56A_5 C 0.37072(12) 0.03238(12) 0.83083(11) 0.0324(13) Uani 0.606(4) 1 d PDU B
-1
H56A_5 H 0.3477 0.0309 0.8083 0.039 Uiso 0.606(4) 1 calc PR B -1
H56B_5 H 0.3855 0.0613 0.8286 0.039 Uiso 0.606(4) 1 calc PR B -1
O56A_5 O 0.40327(14) -0.00125(15) 0.82291(13) 0.0380(9) Uani 0.606(4) 1 d PDU B
-1
H56A_5 H 0.4113 -0.0002 0.7974 0.057 Uiso 0.606(4) 1 calc PR B -1
C56F_5 C 0.37072(12) 0.03238(12) 0.83083(11) 0.0324(10) Uani 0.394(4) 1 d PDU B
-2
H56C_5 H 0.3501 0.0446 0.8092 0.039 Uiso 0.394(4) 1 calc PR B -2
H56D_5 H 0.3974 0.0514 0.8325 0.039 Uiso 0.394(4) 1 calc PR B -2
O56F_5 O 0.3837(2) -0.01448(19) 0.8195(2) 0.0380(9) Uani 0.394(4) 1 d PDU B -2
H56F_5 H 0.3643 -0.0254 0.8035 0.057 Uiso 0.394(4) 1 calc PR B -2
O65A_5 O 0.46933(8) 0.07394(7) 0.86788(7) 0.0277(5) Uani 1 1 d U . .
O64A_5 O 0.47635(7) 0.18514(7) 0.91754(7) 0.0205(5) Uani 1 1 d U . .
O63A_5 O 0.50860(8) 0.13064(8) 0.98544(7) 0.0314(6) Uani 1 1 d U . .
H63A_5 H 0.5121 0.1113 1.0041 0.047 Uiso 1 1 calc R . .
O62A_5 O 0.47531(8) 0.03915(8) 0.98249(8) 0.0310(6) Uani 1 1 d U . .
H62A_5 H 0.4479 0.0406 0.9869 0.047 Uiso 1 1 calc R . .
O66A_5 O 0.51959(11) 0.13818(11) 0.82128(10) 0.0604(9) Uani 1 1 d U . .
H66A_5 H 0.5254 0.1448 0.7959 0.091 Uiso 1 1 calc R . .
C05A_5 C 0.45774(11) 0.26696(11) 0.87396(10) 0.0215(7) Uani 1 1 d U . .
H05A_5 H 0.4331 0.2456 0.8795 0.026 Uiso 1 1 calc R . .
C04A_5 C 0.46031(10) 0.30077(10) 0.91151(9) 0.0170(7) Uani 1 1 d U . .
H04A_5 H 0.4841 0.3230 0.9058 0.020 Uiso 1 1 calc R . .
C03A_5 C 0.46961(11) 0.27690(11) 0.95408(9) 0.0193(7) Uani 1 1 d U . .
H03A_5 H 0.4437 0.2576 0.9611 0.023 Uiso 1 1 calc R . .
C02A_5 C 0.51182(11) 0.24850(11) 0.95019(10) 0.0200(7) Uani 1 1 d U . .
H02A_5 H 0.5379 0.2686 0.9470 0.024 Uiso 1 1 calc R . .
C01A_5 C 0.50986(10) 0.21856(10) 0.90991(10) 0.0196(7) Uani 1 1 d U . .
H01A_5 H 0.5394 0.2039 0.9064 0.024 Uiso 1 1 calc R . .
C06A_5 C 0.45052(12) 0.28926(11) 0.83008(10) 0.0255(8) Uani 1 1 d U . .
H06A_5 H 0.4526 0.2671 0.8071 0.031 Uiso 1 1 calc R . .
H06B_5 H 0.4204 0.3025 0.8290 0.031 Uiso 1 1 calc R . .
C15A_5 C 0.34220(11) 0.35861(10) 0.87373(10) 0.0193(7) Uani 1 1 d U . .
H15A_5 H 0.3438 0.3266 0.8803 0.023 Uiso 1 1 calc R . .
C14A_5 C 0.31832(10) 0.38223(10) 0.91102(9) 0.0162(6) Uani 1 1 d U . .
H14A_5 H 0.3150 0.4140 0.9040 0.019 Uiso 1 1 calc R . .
C13A_5 C 0.34453(11) 0.37735(10) 0.95401(9) 0.0184(7) Uani 1 1 d U . .
H13A_5 H 0.3444 0.3459 0.9630 0.022 Uiso 1 1 calc R . .
C12A_5 C 0.39275(11) 0.39259(11) 0.94731(10) 0.0223(7) Uani 1 1 d U . .
H12A_5 H 0.3928 0.4249 0.9421 0.027 Uiso 1 1 calc R . .
C11A_5 C 0.41420(11) 0.36891(10) 0.90780(10) 0.0203(7) Uani 1 1 d U . .
H11B_5 H 0.4449 0.3807 0.9032 0.024 Uiso 1 1 calc R . .
C16A_5 C 0.32017(12) 0.36451(11) 0.83019(10) 0.0237(7) Uani 1 1 d U . .
H16A_5 H 0.3391 0.3510 0.8079 0.028 Uiso 1 1 calc R . .
H16B_5 H 0.2910 0.3494 0.8300 0.028 Uiso 1 1 calc R . .
C25A_5 C 0.20072(12) 0.32722(10) 0.87298(10) 0.0234(7) Uani 1 1 d U . .
H25A_5 H 0.2281 0.3098 0.8798 0.028 Uiso 1 1 calc R . .
C24A_5 C 0.16698(11) 0.32127(10) 0.91028(9) 0.0166(7) Uani 1 1 d DU A .
H24A_5 H 0.1386 0.3369 0.9035 0.020 Uiso 1 1 calc R . .
C23A_5 C 0.18653(11) 0.33898(10) 0.95262(10) 0.0190(7) Uani 1 1 d DU . .
H23A_5 H 0.2109 0.3192 0.9628 0.023 Uiso 1 1 calc R A .
C22A_5 C 0.20424(11) 0.38595(11) 0.94767(10) 0.0217(7) Uani 1 1 d DU A .
H22A_5 H 0.1784 0.4061 0.9432 0.026 Uiso 1 1 calc R . .
C21A_5 C 0.23529(11) 0.38897(10) 0.90806(10) 0.0202(7) Uani 1 1 d U . .
H21B_5 H 0.2445 0.4202 0.9039 0.024 Uiso 1 1 calc R A .
C26A_5 C 0.18287(14) 0.31196(13) 0.82909(11) 0.0371(9) Uani 1 1 d U . .
H26A_5 H 0.2036 0.3214 0.8063 0.044 Uiso 1 1 calc R . .
H26B_5 H 0.1811 0.2796 0.8285 0.044 Uiso 1 1 calc R . .
C35A_5 C 0.14140(11) 0.19227(10) 0.87390(10) 0.0173(7) Uani 1 1 d U . .
H35A_5 H 0.1726 0.2017 0.8805 0.021 Uiso 1 1 calc R . .
C34A_5 C 0.12360(10) 0.16356(10) 0.91153(9) 0.0170(7) Uani 1 1 d U . .
H34A_5 H 0.0926 0.1534 0.9053 0.020 Uiso 1 1 calc R . .
C33A_5 C 0.12449(11) 0.19048(10) 0.95395(9) 0.0183(7) Uani 1 1 d U . .
H33A_5 H 0.1560 0.1978 0.9615 0.022 Uiso 1 1 calc R . .
C32A_5 C 0.09760(11) 0.23316(10) 0.94816(10) 0.0194(7) Uani 1 1 d U . .
H32A_5 H 0.0655 0.2255 0.9443 0.023 Uiso 1 1 calc R . .
C31A_5 C 0.11377(10) 0.25891(10) 0.90786(9) 0.0173(7) Uani 1 1 d U . .
H31B_5 H 0.0938 0.2847 0.9031 0.021 Uiso 1 1 calc R . .
C36A_5 C 0.14094(12) 0.16883(11) 0.83062(10) 0.0249(8) Uani 1 1 d U . .
H36A_5 H 0.1493 0.1898 0.8079 0.030 Uiso 1 1 calc R . .
H36B_5 H 0.1631 0.1448 0.8308 0.030 Uiso 1 1 calc R . .
C45A_5 C 0.20434(11) 0.06208(10) 0.87474(10) 0.0206(7) Uani 1 1 d U . .
H45A_5 H 0.2167 0.0918 0.8813 0.025 Uiso 1 1 calc R . .
C44A_5 C 0.21610(11) 0.03032(10) 0.91236(10) 0.0186(7) Uani 1 1 d U . .
H44A_5 H 0.2056 0.0000 0.9055 0.022 Uiso 1 1 calc R . .
C43A_5 C 0.19520(11) 0.04587(10) 0.95456(10) 0.0200(7) Uani 1 1 d U . .
H43A_5 H 0.2091 0.0744 0.9630 0.024 Uiso 1 1 calc R . .
C42A_5 C 0.14492(11) 0.05272(10) 0.94887(10) 0.0207(7) Uani 1 1 d U . .
H42A_5 H 0.1305 0.0237 0.9437 0.025 Uiso 1 1 calc R . .
C41A_5 C 0.13572(11) 0.08304(10) 0.91001(10) 0.0209(7) Uani 1 1 d U . .
H41B_5 H 0.1028 0.0852 0.9056 0.025 Uiso 1 1 calc R . .
C46A_5 C 0.22160(13) 0.04743(11) 0.83081(10) 0.0268(8) Uani 1 1 d U . .
H46A_5 H 0.2126 0.0689 0.8088 0.032 Uiso 1 1 calc R . .
H46B_5 H 0.2545 0.0459 0.8312 0.032 Uiso 1 1 calc R . .
C55A_5 C 0.34789(11) 0.02913(11) 0.87449(10) 0.0230(7) Uani 1 1 d DU . .
H55A_5 H 0.3321 0.0573 0.8807 0.028 Uiso 1 1 calc R B .
C54A_5 C 0.38133(11) 0.01914(10) 0.91139(10) 0.0199(7) Uani 1 1 d U B .
H54A_5 H 0.3985 -0.0081 0.9048 0.024 Uiso 1 1 calc R . .
C53A_5 C 0.35566(11) 0.01358(11) 0.95415(10) 0.0224(7) Uani 1 1 d U . .
H53A_5 H 0.3430 0.0425 0.9631 0.027 Uiso 1 1 calc R B .
C52A_5 C 0.31807(12) -0.02024(11) 0.95033(10) 0.0241(7) Uani 1 1 d U B .
H52A_5 H 0.3315 -0.0500 0.9469 0.029 Uiso 1 1 calc R . .
C51A_5 C 0.28847(12) -0.01017(10) 0.91045(10) 0.0232(7) Uani 1 1 d U . .
H51B_5 H 0.2664 -0.0344 0.9068 0.028 Uiso 1 1 calc R B .
C65A_5 C 0.46106(12) 0.12101(11) 0.87168(10) 0.0251(8) Uani 1 1 d U . .
H65A_5 H 0.4287 0.1259 0.8775 0.030 Uiso 1 1 calc R . .
C64A_5 C 0.48905(11) 0.13961(10) 0.91007(10) 0.0205(7) Uani 1 1 d U . .
H64A_5 H 0.5216 0.1378 0.9033 0.025 Uiso 1 1 calc R . .
C63A_5 C 0.47906(12) 0.11418(11) 0.95203(10) 0.0229(7) Uani 1 1 d U . .
H63A_5 H 0.4474 0.1195 0.9606 0.028 Uiso 1 1 calc R . .
C62A_5 C 0.48632(11) 0.06403(11) 0.94475(11) 0.0237(7) Uani 1 1 d U . .
H62A_5 H 0.5185 0.0590 0.9379 0.028 Uiso 1 1 calc R . .
C61A_5 C 0.45789(11) 0.04960(10) 0.90559(10) 0.0217(7) Uani 1 1 d U . .
H61B_5 H 0.4632 0.0177 0.9001 0.026 Uiso 1 1 calc R . .
C66A_5 C 0.47313(15) 0.14215(14) 0.82838(12) 0.0409(10) Uani 1 1 d U . .
H66A_5 H 0.4566 0.1274 0.8051 0.049 Uiso 1 1 calc R . .
H66B_5 H 0.4646 0.1735 0.8285 0.049 Uiso 1 1 calc R . .
O05B_6 O 0.48523(7) 0.28271(8) 0.62174(7) 0.0231(5) Uani 1 1 d U C .
O04B_6 O 0.38707(7) 0.34136(7) 0.66806(6) 0.0174(5) Uani 1 1 d U . .
O03B_6 O 0.45200(8) 0.34420(7) 0.73736(7) 0.0230(5) Uani 1 1 d U C .
H03B_6 H 0.4277 0.3576 0.7377 0.034 Uiso 1 1 calc R . .
O02B_6 O 0.51046(7) 0.26719(7) 0.73738(7) 0.0191(5) Uani 1 1 d U . .
H02B_6 H 0.5331 0.2786 0.7483 0.029 Uiso 1 1 calc R . .
C06B_6 C 0.42726(14) 0.31750(14) 0.58076(11) 0.0451(11) Uani 0.853(4) 1 d PDU C
-1
H06A_6 H 0.4299 0.2945 0.5586 0.054 Uiso 0.853(4) 1 calc PR C -1
H06B_6 H 0.3959 0.3274 0.5812 0.054 Uiso 0.853(4) 1 calc PR C -1
O06B_6 O 0.45430(13) 0.35268(12) 0.56965(11) 0.0601(9) Uani 0.853(4) 1 d PDU C
-1
H06B_6 H 0.4652 0.3637 0.5917 0.090 Uiso 0.853(4) 1 calc PR C -1
C06F_6 C 0.42726(14) 0.31750(14) 0.58076(11) 0.0451(10) Uani 0.147(4) 1 d PDU C
-2
H06C_6 H 0.3944 0.3205 0.5798 0.054 Uiso 0.147(4) 1 calc PR C -2
H06D_6 H 0.4396 0.3476 0.5804 0.054 Uiso 0.147(4) 1 calc PR C -2
O06F_6 O 0.4405(7) 0.2971(6) 0.5415(3) 0.0601(9) Uani 0.147(4) 1 d PDU C -2
H06F_6 H 0.4543 0.3152 0.5265 0.090 Uiso 0.147(4) 1 calc PR C -2
O15B_6 O 0.34518(7) 0.38679(7) 0.62132(6) 0.0170(5) Uani 1 1 d U . .
O14B_6 O 0.23684(7) 0.35057(7) 0.66933(6) 0.0172(5) Uani 1 1 d U . .
O13B_6 O 0.27460(7) 0.39944(7) 0.73746(7) 0.0187(5) Uani 1 1 d U . .
H13B_6 H 0.2862 0.3952 0.7614 0.028 Uiso 1 1 calc R . .
O12B_6 O 0.37448(8) 0.39678(8) 0.73690(7) 0.0263(6) Uani 1 1 d U . .
H12B_6 H 0.3802 0.4211 0.7480 0.039 Uiso 1 1 calc R . .
O16B_6 O 0.27402(8) 0.40357(7) 0.56622(7) 0.0244(5) Uani 1 1 d U . .
H16B_6 H 0.2602 0.4028 0.5430 0.037 Uiso 1 1 calc R . .
O25B_6 O 0.17638(7) 0.34671(7) 0.61990(6) 0.0190(5) Uani 1 1 d U . .
O24B_6 O 0.14555(7) 0.23783(7) 0.66680(7) 0.0180(5) Uani 1 1 d U D .
O23B_6 O 0.12465(7) 0.29710(7) 0.73637(6) 0.0187(5) Uani 1 1 d U . .
H23B_6 H 0.1362 0.3018 0.7603 0.028 Uiso 1 1 calc R . .
O22B_6 O 0.17836(8) 0.37823(7) 0.73585(7) 0.0250(5) Uani 1 1 d U . .
H22B_6 H 0.2011 0.3929 0.7301 0.038 Uiso 1 1 calc R . .
O26B_6 O 0.11669(8) 0.30263(8) 0.56582(7) 0.0307(6) Uani 1 1 d U . .
H26B_6 H 0.1075 0.2907 0.5434 0.046 Uiso 1 1 calc R . .
O35B_6 O 0.10813(8) 0.18650(7) 0.62200(7) 0.0242(5) Uani 1 1 d U D .
O34B_6 O 0.17799(8) 0.09486(7) 0.66571(7) 0.0211(5) Uani 1 1 d U . .
O33B_6 O 0.11688(12) 0.11667(11) 0.73730(10) 0.0257(8) Uani 0.657(6) 1 d PDU D
-1
H33B_6 H 0.1356 0.0967 0.7410 0.039 Uiso 0.657(6) 1 calc PR D -1
O33F_6 O 0.1288(2) 0.12128(19) 0.74099(16) 0.0257(7) Uani 0.343(6) 1 d PDU D -2
H33F_6 H 0.1495 0.1029 0.7418 0.039 Uiso 0.343(6) 1 calc PR D -2
O32B_6 O 0.09555(8) 0.21026(7) 0.73842(7) 0.0230(5) Uani 1 1 d U . .
H32B_6 H 0.0698 0.2100 0.7487 0.034 Uiso 1 1 calc R . .
C36B_6 C 0.14157(16) 0.12849(15) 0.58002(13) 0.0595(13) Uani 0.858(5) 1 d PDU E
-1
H36A_6 H 0.1461 0.1492 0.5561 0.071 Uiso 0.858(5) 1 calc PR E -1
H36B_6 H 0.1658 0.1066 0.5790 0.071 Uiso 0.858(5) 1 calc PR E -1
O36B_6 O 0.10086(14) 0.10726(13) 0.57483(12) 0.0793(10) Uani 0.858(5) 1 d PDU E
-1
H36B_6 H 0.0907 0.1003 0.5988 0.119 Uiso 0.858(5) 1 calc PR E -1
C36F_6 C 0.14157(16) 0.12849(15) 0.58002(13) 0.0595(11) Uani 0.142(5) 1 d PDU E
-2
H36C_6 H 0.1708 0.1142 0.5753 0.071 Uiso 0.142(5) 1 calc PR E -2
H36D_6 H 0.1193 0.1048 0.5835 0.071 Uiso 0.142(5) 1 calc PR E -2
O36F_6 O 0.1305(8) 0.1522(6) 0.5419(4) 0.0793(9) Uani 0.142(5) 1 d PDU E -2
H36F_6 H 0.1051 0.1631 0.5444 0.119 Uiso 0.142(5) 1 calc PR E -2
O45B_6 O 0.19824(8) 0.03635(7) 0.61933(7) 0.0230(5) Uani 1 1 d U . .
O44B_6 O 0.31183(7) 0.02156(7) 0.66746(7) 0.0204(5) Uani 1 1 d U F .
O43B_6 O 0.25369(7) -0.00384(7) 0.73730(7) 0.0202(5) Uani 1 1 d U . .
H43B_6 H 0.2336 -0.0051 0.7558 0.030 Uiso 1 1 calc R . .
O42B_6 O 0.16627(8) 0.03807(7) 0.73466(7) 0.0239(5) Uani 1 1 d U . .
H42B_6 H 0.1555 0.0171 0.7485 0.036 Uiso 1 1 calc R . .
O46B_6 O 0.25343(9) -0.01049(8) 0.56303(7) 0.0327(6) Uani 1 1 d U . .
H46B_6 H 0.2695 -0.0300 0.5737 0.049 Uiso 1 1 calc R . .
O55B_6 O 0.36964(8) -0.01042(7) 0.62505(7) 0.0229(5) Uani 1 1 d U F .
O54B_6 O 0.44613(8) 0.07794(7) 0.66699(7) 0.0258(5) Uani 1 1 d U . .
O53B_6 O 0.43012(11) 0.02652(11) 0.74261(10) 0.0288(8) Uani 0.704(6) 1 d PDU F
-1
H53B_6 H 0.4448 0.0499 0.7428 0.043 Uiso 0.704(6) 1 calc PR F -1
O53F_6 O 0.4367(2) 0.0143(3) 0.73907(19) 0.0288(7) Uani 0.296(6) 1 d PDU F -2
H53F_6 H 0.4537 0.0357 0.7427 0.043 Uiso 0.296(6) 1 calc PR F -2
O52B_6 O 0.34431(8) -0.02159(9) 0.74056(8) 0.0337(6) Uani 1 1 d U . .
H52B_6 H 0.3603 -0.0260 0.7620 0.051 Uiso 1 1 calc R . .
O56B_6 O 0.45475(8) -0.01080(8) 0.58290(8) 0.0336(6) Uani 1 1 d U . .
H56B_6 H 0.4553 -0.0228 0.5589 0.050 Uiso 1 1 calc R . .
O65B_6 O 0.49572(8) 0.11050(7) 0.61762(7) 0.0230(5) Uani 1 1 d U . .
O64B_6 O 0.47566(7) 0.22085(7) 0.66711(7) 0.0194(5) Uani 1 1 d U C .
O63B_6 O 0.52028(7) 0.17493(7) 0.73550(7) 0.0217(5) Uani 1 1 d U . .
H63B_6 H 0.5117 0.2010 0.7370 0.033 Uiso 1 1 calc R . .
O62B_6 O 0.51117(9) 0.07903(8) 0.73150(8) 0.0322(6) Uani 1 1 d U C .
H62B_6 H 0.5336 0.0629 0.7341 0.048 Uiso 1 1 calc R . .
O66B_6 O 0.52851(8) 0.17695(8) 0.56444(7) 0.0260(6) Uani 1 1 d U C .
H66B_6 H 0.5355 0.2023 0.5566 0.039 Uiso 1 1 calc R . .
C05B_6 C 0.43885(11) 0.29774(11) 0.62405(10) 0.0213(7) Uani 1 1 d DU . .
H05B_6 H 0.4190 0.2720 0.6295 0.026 Uiso 1 1 calc R C .
C04B_6 C 0.43414(10) 0.33088(11) 0.66169(10) 0.0190(7) Uani 1 1 d U C .
H04B_6 H 0.4512 0.3582 0.6552 0.023 Uiso 1 1 calc R . .
C03B_6 C 0.45089(10) 0.31076(10) 0.70429(9) 0.0168(7) Uani 1 1 d U . .
H03B_6 H 0.4301 0.2868 0.7132 0.020 Uiso 1 1 calc R C .
C02B_6 C 0.49793(11) 0.29157(10) 0.69869(9) 0.0175(7) Uani 1 1 d U C .
H02B_6 H 0.5194 0.3163 0.6946 0.021 Uiso 1 1 calc R . .
C01B_6 C 0.50086(11) 0.26047(11) 0.65930(10) 0.0203(7) Uani 1 1 d U . .
H01B_6 H 0.5328 0.2523 0.6548 0.024 Uiso 1 1 calc R C .
C15B_6 C 0.30472(11) 0.35972(10) 0.62545(10) 0.0181(7) Uani 1 1 d U . .
H15B_6 H 0.3137 0.3291 0.6331 0.022 Uiso 1 1 calc R . .
C14B_6 C 0.27523(10) 0.37860(10) 0.66221(9) 0.0168(7) Uani 1 1 d U . .
H14B_6 H 0.2653 0.4090 0.6550 0.020 Uiso 1 1 calc R . .
C13B_6 C 0.30178(11) 0.37870(10) 0.70447(9) 0.0174(7) Uani 1 1 d U . .
H13B_6 H 0.3080 0.3477 0.7130 0.021 Uiso 1 1 calc R . .
C12B_6 C 0.34660(11) 0.40326(10) 0.69890(9) 0.0170(7) Uani 1 1 d U . .
H12B_6 H 0.3407 0.4353 0.6950 0.020 Uiso 1 1 calc R . .
C11B_6 C 0.37274(11) 0.38538(10) 0.65908(10) 0.0184(7) Uani 1 1 d U . .
H11A_6 H 0.3996 0.4041 0.6543 0.022 Uiso 1 1 calc R . .
C16B_6 C 0.28250(11) 0.35920(10) 0.58066(10) 0.0172(7) Uani 1 1 d U . .
H16A_6 H 0.3023 0.3442 0.5601 0.021 Uiso 1 1 calc R . .
H16B_6 H 0.2541 0.3428 0.5821 0.021 Uiso 1 1 calc R . .
C25B_6 C 0.17383(11) 0.29892(10) 0.62260(9) 0.0183(7) Uani 1 1 d U . .
H25B_6 H 0.2043 0.2872 0.6285 0.022 Uiso 1 1 calc R . .
C24B_6 C 0.14217(11) 0.28521(10) 0.66044(10) 0.0199(7) Uani 1 1 d U . .
H24B_6 H 0.1107 0.2935 0.6537 0.024 Uiso 1 1 calc R . .
C23B_6 C 0.15705(10) 0.30710(10) 0.70267(9) 0.0172(7) Uani 1 1 d U . .
H23B_6 H 0.1867 0.2950 0.7111 0.021 Uiso 1 1 calc R . .
C22B_6 C 0.16132(11) 0.35779(10) 0.69668(10) 0.0199(7) Uani 1 1 d U . .
H22B_6 H 0.1313 0.3702 0.6900 0.024 Uiso 1 1 calc R . .
C21B_6 C 0.19313(10) 0.36697(10) 0.65881(10) 0.0181(7) Uani 1 1 d U . .
H21A_6 H 0.1951 0.3994 0.6543 0.022 Uiso 1 1 calc R . .
C26B_6 C 0.15892(11) 0.28268(11) 0.57858(10) 0.0208(7) Uani 1 1 d U . .
H26A_6 H 0.1821 0.2899 0.5572 0.025 Uiso 1 1 calc R . .
H26B_6 H 0.1555 0.2504 0.5793 0.025 Uiso 1 1 calc R . .
C35B_6 C 0.14421(13) 0.15376(12) 0.62252(11) 0.0309(8) Uani 1 1 d DU . .
H35B_6 H 0.1736 0.1690 0.6246 0.037 Uiso 1 1 calc R E .
C34B_6 C 0.13855(11) 0.12202(10) 0.66146(10) 0.0195(7) Uani 1 1 d DU D .
H34B_6 H 0.1118 0.1031 0.6571 0.023 Uiso 1 1 calc R . .
C33B_6 C 0.13379(12) 0.14826(10) 0.70425(10) 0.0220(7) Uani 1 1 d DU . .
H33B_6 H 0.1627 0.1617 0.7131 0.026 Uiso 1 1 calc R D .
C32B_6 C 0.09663(11) 0.18332(10) 0.70008(10) 0.0209(7) Uani 1 1 d DU D .
H32B_6 H 0.0673 0.1682 0.6968 0.025 Uiso 1 1 calc R . .
C31B_6 C 0.10492(11) 0.21271(10) 0.66046(10) 0.0183(7) Uani 1 1 d U . .
H31A_6 H 0.0794 0.2335 0.6574 0.022 Uiso 1 1 calc R D .
C45B_6 C 0.24642(11) 0.04219(10) 0.62365(10) 0.0202(7) Uani 1 1 d U . .
H45B_6 H 0.2524 0.0737 0.6305 0.024 Uiso 1 1 calc R . .
C44B_6 C 0.26448(11) 0.01339(10) 0.66110(9) 0.0173(7) Uani 1 1 d U . .
H44B_6 H 0.2597 -0.0183 0.6543 0.021 Uiso 1 1 calc R . .
C43B_6 C 0.23961(11) 0.02522(10) 0.70249(10) 0.0180(7) Uani 1 1 d U . .
H43B_6 H 0.2470 0.0561 0.7104 0.022 Uiso 1 1 calc R . .
C42B_6 C 0.18881(11) 0.02124(10) 0.69648(10) 0.0214(7) Uani 1 1 d U . .
H42B_6 H 0.1807 -0.0103 0.6923 0.026 Uiso 1 1 calc R . .
C41B_6 C 0.17334(12) 0.04827(10) 0.65698(10) 0.0216(7) Uani 1 1 d U . .
H41A_6 H 0.1411 0.0418 0.6517 0.026 Uiso 1 1 calc R . .
C46B_6 C 0.26693(13) 0.03194(11) 0.57943(11) 0.0278(8) Uani 1 1 d U . .
H46A_6 H 0.2578 0.0550 0.5589 0.033 Uiso 1 1 calc R . .
H46B_6 H 0.2998 0.0327 0.5817 0.033 Uiso 1 1 calc R . .
C55B_6 C 0.39731(11) 0.02956(11) 0.62365(10) 0.0230(7) Uani 1 1 d U . .
H55B_6 H 0.3774 0.0558 0.6222 0.028 Uiso 1 1 calc R . .
C54B_6 C 0.42747(11) 0.03323(11) 0.66399(10) 0.0212(7) Uani 1 1 d DU F .
H54B_6 H 0.4523 0.0115 0.6620 0.025 Uiso 1 1 calc R . .
C53B_6 C 0.40144(12) 0.02609(13) 0.70654(11) 0.0296(8) Uani 1 1 d DU . .
H53B_6 H 0.3805 0.0514 0.7098 0.035 Uiso 1 1 calc R F .
C52B_6 C 0.37266(12) -0.01584(12) 0.70294(11) 0.0295(8) Uani 1 1 d DU F .
H52B_6 H 0.3929 -0.0417 0.7006 0.035 Uiso 1 1 calc R . .
C51B_6 C 0.34249(11) -0.01462(11) 0.66320(10) 0.0235(7) Uani 1 1 d U . .
H51A_6 H 0.3252 -0.0426 0.6616 0.028 Uiso 1 1 calc R F .
C56B_6 C 0.42439(12) 0.02633(12) 0.58185(11) 0.0276(8) Uani 1 1 d U . .
H56A_6 H 0.4037 0.0231 0.5574 0.033 Uiso 1 1 calc R . .
H56B_6 H 0.4416 0.0537 0.5777 0.033 Uiso 1 1 calc R . .
C65B_6 C 0.47580(11) 0.15458(10) 0.62195(10) 0.0215(7) Uani 1 1 d U C .
H65B_6 H 0.4433 0.1516 0.6282 0.026 Uiso 1 1 calc R . .
C64B_6 C 0.49887(11) 0.17938(10) 0.65960(10) 0.0192(7) Uani 1 1 d U . .
H64B_6 H 0.5308 0.1852 0.6524 0.023 Uiso 1 1 calc R C .
C63B_6 C 0.49599(11) 0.15234(10) 0.70141(10) 0.0201(7) Uani 1 1 d U C .
H63B_6 H 0.4640 0.1491 0.7099 0.024 Uiso 1 1 calc R . .
C62B_6 C 0.51635(12) 0.10678(11) 0.69416(11) 0.0247(8) Uani 1 1 d U . .
H62B_6 H 0.5488 0.1100 0.6875 0.030 Uiso 1 1 calc R C .
C61B_6 C 0.49216(11) 0.08398(11) 0.65546(10) 0.0219(7) Uani 1 1 d U C .
H61A_6 H 0.5061 0.0547 0.6500 0.026 Uiso 1 1 calc R . .
C66B_6 C 0.48183(11) 0.17631(11) 0.57752(10) 0.0218(7) Uani 1 1 d U . .
H66A_6 H 0.4642 0.1600 0.5561 0.026 Uiso 1 1 calc R C .
H66B_6 H 0.4704 0.2067 0.5786 0.026 Uiso 1 1 calc R . .
O05C_7 O 0.47093(7) 0.29400(7) 0.44021(7) 0.0209(5) Uani 1 1 d U . .
O04C_7 O 0.47998(7) 0.18212(7) 0.39104(7) 0.0220(5) Uani 1 1 d U . .
O03C_7 O 0.50696(7) 0.23694(7) 0.32119(7) 0.0206(5) Uani 1 1 d U . .
H03C_7 H 0.5148 0.2578 0.3056 0.031 Uiso 1 1 calc R . .
O02C_7 O 0.48193(8) 0.32980(7) 0.32556(7) 0.0233(5) Uani 1 1 d U . .
H02C_7 H 0.4546 0.3320 0.3209 0.035 Uiso 1 1 calc R . .
O06C_7 O 0.51835(9) 0.22953(9) 0.48843(8) 0.0380(6) Uani 1 1 d U . .
H06C_7 H 0.5239 0.2154 0.5107 0.057 Uiso 1 1 calc R . .
O15C_7 O 0.50396(8) 0.12567(7) 0.43888(7) 0.0246(5) Uani 1 1 d U . .
O14C_7 O 0.42034(7) 0.05023(7) 0.38780(7) 0.0213(5) Uani 1 1 d U . .
O13C_7 O 0.48417(11) 0.06180(9) 0.32065(8) 0.0519(8) Uani 1 1 d U . .
H13C_7 H 0.4810 0.0737 0.2968 0.078 Uiso 1 1 calc R . .
O12C_7 O 0.53429(9) 0.14698(8) 0.32599(8) 0.0386(7) Uani 1 1 d U . .
H12C_7 H 0.5353 0.1309 0.3043 0.058 Uiso 1 1 calc R . .
O16C_7 O 0.50234(10) 0.04605(8) 0.48269(8) 0.0418(7) Uani 1 1 d U . .
H16C_7 H 0.4961 0.0232 0.4962 0.063 Uiso 1 1 calc R . .
O25C_7 O 0.38484(7) 0.00279(7) 0.43718(6) 0.0209(5) Uani 1 1 d U . .
O24C_7 O 0.27307(7) 0.02851(7) 0.38903(7) 0.0180(5) Uani 1 1 d U . .
O23C_7 O 0.31445(8) -0.01984(7) 0.32277(7) 0.0238(5) Uani 1 1 d U . .
H23C_7 H 0.3252 -0.0162 0.2984 0.036 Uiso 1 1 calc R . .
O22C_7 O 0.41417(8) -0.01552(8) 0.32247(7) 0.0309(6) Uani 1 1 d U . .
H22C_7 H 0.4268 0.0089 0.3207 0.046 Uiso 1 1 calc R . .
O26C_7 O 0.30928(9) -0.02362(9) 0.48654(8) 0.0401(7) Uani 1 1 d U . .
H26C_7 H 0.2857 -0.0253 0.5007 0.060 Uiso 1 1 calc R . .
O35C_7 O 0.21327(8) 0.02761(7) 0.43906(7) 0.0223(5) Uani 1 1 d U . .
O34C_7 O 0.15703(7) 0.12483(7) 0.38933(7) 0.0183(5) Uani 1 1 d U . .
O33C_7 O 0.14831(7) 0.06120(7) 0.32394(7) 0.0221(5) Uani 1 1 d U . .
H33C_7 H 0.1587 0.0564 0.2996 0.033 Uiso 1 1 calc R . .
O32C_7 O 0.21729(7) -0.00923(7) 0.32471(7) 0.0201(5) Uani 1 1 d U . .
H32C_7 H 0.2449 -0.0054 0.3241 0.030 Uiso 1 1 calc R . .
O36C_7 O 0.14352(10) 0.07062(10) 0.48965(8) 0.0451(7) Uani 1 1 d U . .
H36C_7 H 0.1467 0.0434 0.4903 0.068 Uiso 1 1 calc R . .
O45C_7 O 0.11792(7) 0.16813(7) 0.43998(7) 0.0199(5) Uani 1 1 d U . .
O44C_7 O 0.15649(7) 0.27411(7) 0.39095(7) 0.0183(5) Uani 1 1 d U . .
O43C_7 O 0.10759(7) 0.23891(7) 0.32393(7) 0.0199(5) Uani 1 1 d U . .
H43C_7 H 0.1095 0.2267 0.3001 0.030 Uiso 1 1 calc R . .
O42C_7 O 0.09002(8) 0.14307(7) 0.32597(7) 0.0227(5) Uani 1 1 d U . .
H42C_7 H 0.1097 0.1237 0.3255 0.034 Uiso 1 1 calc R . .
O46C_7 O 0.10633(8) 0.24565(8) 0.49180(8) 0.0355(6) Uani 1 1 d U . .
H46C_7 H 0.1094 0.2656 0.5099 0.053 Uiso 1 1 calc R . .
O55C_7 O 0.16471(7) 0.33058(7) 0.44248(7) 0.0187(5) Uani 1 1 d U . .
O54C_7 O 0.27300(7) 0.36096(7) 0.39044(6) 0.0168(5) Uani 1 1 d U . .
O53C_7 O 0.21059(7) 0.38610(7) 0.32657(7) 0.0210(5) Uani 1 1 d U . .
H53C_7 H 0.2054 0.3767 0.3020 0.031 Uiso 1 1 calc R . .
O52C_7 O 0.12420(7) 0.33616(7) 0.32974(7) 0.0231(5) Uani 1 1 d U . .
H52C_7 H 0.1252 0.3089 0.3271 0.035 Uiso 1 1 calc R . .
O56C_7 O 0.22220(8) 0.38676(7) 0.49424(7) 0.0231(5) Uani 1 1 d U . .
H56C_7 H 0.1960 0.3868 0.5034 0.035 Uiso 1 1 calc R . .
O65C_7 O 0.32633(7) 0.38805(7) 0.44039(7) 0.0223(5) Uani 1 1 d U . .
O64C_7 O 0.41575(7) 0.31877(7) 0.39114(7) 0.0186(5) Uani 1 1 d U . .
O63C_7 O 0.39772(7) 0.37925(8) 0.32460(7) 0.0251(6) Uani 1 1 d U . .
H63C_7 H 0.3854 0.3830 0.3009 0.038 Uiso 1 1 calc R . .
O62C_7 O 0.30526(7) 0.41601(7) 0.32568(7) 0.0211(5) Uani 1 1 d U . .
H62C_7 H 0.3219 0.4249 0.3061 0.032 Uiso 1 1 calc R . .
O66C_7 O 0.40754(9) 0.37817(10) 0.49153(8) 0.0415(7) Uani 1 1 d U . .
H66C_7 H 0.3967 0.4018 0.4827 0.062 Uiso 1 1 calc R . .
C05C_7 C 0.46217(11) 0.24742(11) 0.43493(10) 0.0206(7) Uani 1 1 d U . .
H05C_7 H 0.4299 0.2435 0.4281 0.025 Uiso 1 1 calc R . .
C04C_7 C 0.49027(10) 0.22880(10) 0.39728(10) 0.0165(7) Uani 1 1 d U . .
H04C_7 H 0.5227 0.2321 0.4040 0.020 Uiso 1 1 calc R . .
C03C_7 C 0.47956(11) 0.25338(10) 0.35569(9) 0.0182(7) Uani 1 1 d U . .
H03C_7 H 0.4474 0.2493 0.3484 0.022 Uiso 1 1 calc R . .
C02C_7 C 0.48914(11) 0.30355(10) 0.36370(10) 0.0196(7) Uani 1 1 d U . .
H02C_7 H 0.5214 0.3062 0.3712 0.023 Uiso 1 1 calc R . .
C01C_7 C 0.46259(10) 0.32040(10) 0.40232(10) 0.0178(7) Uani 1 1 d U . .
H01C_7 H 0.4712 0.3515 0.4082 0.021 Uiso 1 1 calc R . .
C06C_7 C 0.47180(11) 0.22529(11) 0.47817(11) 0.0251(8) Uani 1 1 d U . .
H06A_7 H 0.4536 0.2392 0.5008 0.030 Uiso 1 1 calc R . .
H06B_7 H 0.4636 0.1939 0.4767 0.030 Uiso 1 1 calc R . .
C15C_7 C 0.46367(11) 0.09845(10) 0.43506(10) 0.0202(7) Uani 1 1 d U . .
H15C_7 H 0.4371 0.1181 0.4335 0.024 Uiso 1 1 calc R . .
C14C_7 C 0.46435(11) 0.06879(10) 0.39518(10) 0.0202(7) Uani 1 1 d U . .
H14C_7 H 0.4860 0.0444 0.3999 0.024 Uiso 1 1 calc R . .
C13C_7 C 0.47797(13) 0.09437(11) 0.35424(10) 0.0267(8) Uani 1 1 d U . .
H13C_7 H 0.4534 0.1148 0.3460 0.032 Uiso 1 1 calc R . .
C12C_7 C 0.52100(12) 0.12113(11) 0.36265(11) 0.0264(8) Uani 1 1 d U . .
H12C_7 H 0.5456 0.1000 0.3692 0.032 Uiso 1 1 calc R . .
C11C_7 C 0.51517(12) 0.15096(10) 0.40091(11) 0.0234(7) Uani 1 1 d U . .
H11A_7 H 0.5436 0.1673 0.4061 0.028 Uiso 1 1 calc R . .
C16C_7 C 0.46192(13) 0.07268(11) 0.47736(11) 0.0275(8) Uani 1 1 d U . .
H16A_7 H 0.4592 0.0934 0.5015 0.033 Uiso 1 1 calc R . .
H16B_7 H 0.4354 0.0534 0.4775 0.033 Uiso 1 1 calc R . .
C25C_7 C 0.34140(11) 0.02530(11) 0.43346(10) 0.0215(7) Uani 1 1 d U . .
H25C_7 H 0.3467 0.0569 0.4267 0.026 Uiso 1 1 calc R . .
C24C_7 C 0.31445(10) 0.00395(10) 0.39590(9) 0.0172(6) Uani 1 1 d U . .
H24C_7 H 0.3070 -0.0270 0.4036 0.021 Uiso 1 1 calc R . .
C23C_7 C 0.34124(11) 0.00429(10) 0.35424(9) 0.0181(7) Uani 1 1 d U . .
H23C_7 H 0.3452 0.0352 0.3444 0.022 Uiso 1 1 calc R . .
C22C_7 C 0.38745(11) -0.01700(11) 0.36116(10) 0.0218(7) Uani 1 1 d U . .
H22C_7 H 0.3827 -0.0485 0.3688 0.026 Uiso 1 1 calc R . .
C21C_7 C 0.41137(11) 0.00548(10) 0.39914(10) 0.0196(7) Uani 1 1 d U . .
H21A_7 H 0.4403 -0.0098 0.4043 0.023 Uiso 1 1 calc R . .
C26C_7 C 0.31858(13) 0.02190(12) 0.47684(10) 0.0305(8) Uani 1 1 d U . .
H26A_7 H 0.3381 0.0345 0.4992 0.037 Uiso 1 1 calc R . .
H26B_7 H 0.2904 0.0388 0.4765 0.037 Uiso 1 1 calc R . .
C35C_7 C 0.20189(12) 0.07381(11) 0.43415(10) 0.0221(7) Uani 1 1 d U . .
H35C_7 H 0.2292 0.0907 0.4262 0.027 Uiso 1 1 calc R . .
C34C_7 C 0.16619(11) 0.07818(10) 0.39743(10) 0.0195(7) Uani 1 1 d U . .
H34C_7 H 0.1381 0.0629 0.4059 0.023 Uiso 1 1 calc R . .
C33C_7 C 0.18407(11) 0.05874(10) 0.35537(9) 0.0172(7) Uani 1 1 d U . .
H33C_7 H 0.2101 0.0764 0.3453 0.021 Uiso 1 1 calc R . .
C32C_7 C 0.19915(11) 0.01027(10) 0.36325(9) 0.0177(7) Uani 1 1 d U . .
H32C_7 H 0.1720 -0.0069 0.3711 0.021 Uiso 1 1 calc R . .
C31C_7 C 0.23178(11) 0.00720(10) 0.40107(10) 0.0183(7) Uani 1 1 d U . .
H31A_7 H 0.2379 -0.0244 0.4072 0.022 Uiso 1 1 calc R . .
C36C_7 C 0.18423(13) 0.09042(13) 0.47774(11) 0.0350(9) Uani 1 1 d U . .
H36A_7 H 0.2068 0.0844 0.5000 0.042 Uiso 1 1 calc R . .
H36B_7 H 0.1800 0.1226 0.4762 0.042 Uiso 1 1 calc R . .
C45C_7 C 0.14676(10) 0.20733(10) 0.43513(9) 0.0160(7) Uani 1 1 d U . .
H45C_7 H 0.1773 0.1975 0.4268 0.019 Uiso 1 1 calc R . .
C44C_7 C 0.12742(11) 0.23618(10) 0.39848(10) 0.0171(7) Uani 1 1 d U . .
H44C_7 H 0.0969 0.2465 0.4063 0.021 Uiso 1 1 calc R . .
C43C_7 C 0.12542(11) 0.20986(10) 0.35665(9) 0.0153(6) Uani 1 1 d U . .
H43C_7 H 0.1560 0.2000 0.3484 0.018 Uiso 1 1 calc R . .
C42C_7 C 0.09483(11) 0.16917(10) 0.36447(9) 0.0180(7) Uani 1 1 d U . .
H42C_7 H 0.0647 0.1800 0.3729 0.022 Uiso 1 1 calc R . .
C41C_7 C 0.11396(11) 0.14174(10) 0.40209(10) 0.0189(7) Uani 1 1 d U . .
H41A_7 H 0.0935 0.1166 0.4080 0.023 Uiso 1 1 calc R . .
C46C_7 C 0.14942(11) 0.22954(11) 0.47926(10) 0.0214(7) Uani 1 1 d U . .
H46A_7 H 0.1602 0.2082 0.5007 0.026 Uiso 1 1 calc R . .
H46B_7 H 0.1709 0.2542 0.4781 0.026 Uiso 1 1 calc R . .
C55C_7 C 0.21373(10) 0.33152(10) 0.43619(10) 0.0180(7) Uani 1 1 d U . .
H55C_7 H 0.2240 0.3015 0.4278 0.022 Uiso 1 1 calc R . .
C54C_7 C 0.22536(10) 0.36410(10) 0.39976(10) 0.0164(7) Uani 1 1 d U . .
H54C_7 H 0.2177 0.3947 0.4087 0.020 Uiso 1 1 calc R . .
C53C_7 C 0.20006(10) 0.35227(10) 0.35772(9) 0.0157(6) Uani 1 1 d U . .
H53C_7 H 0.2109 0.3233 0.3470 0.019 Uiso 1 1 calc R . .
C52C_7 C 0.14880(11) 0.34904(10) 0.36736(10) 0.0188(7) Uani 1 1 d U . .
H52C_7 H 0.1381 0.3787 0.3764 0.023 Uiso 1 1 calc R . .
C51C_7 C 0.14114(10) 0.31641(10) 0.40515(10) 0.0174(7) Uani 1 1 d U . .
H51A_7 H 0.1086 0.3148 0.4117 0.021 Uiso 1 1 calc R . .
C56C_7 C 0.23381(11) 0.34296(10) 0.47998(10) 0.0203(7) Uani 1 1 d U . .
H56A_7 H 0.2232 0.3214 0.5013 0.024 Uiso 1 1 calc R . .
H56B_7 H 0.2666 0.3405 0.4783 0.024 Uiso 1 1 calc R . .
C65C_7 C 0.35596(11) 0.35031(11) 0.43581(10) 0.0215(7) Uani 1 1 d U . .
H65C_7 H 0.3375 0.3239 0.4289 0.026 Uiso 1 1 calc R . .
C64C_7 C 0.38917(10) 0.35845(10) 0.39813(10) 0.0181(7) Uani 1 1 d U . .
H64C_7 H 0.4093 0.3835 0.4054 0.022 Uiso 1 1 calc R . .
C63C_7 C 0.36434(11) 0.36840(11) 0.35631(10) 0.0202(7) Uani 1 1 d U . .
H63C_7 H 0.3473 0.3419 0.3470 0.024 Uiso 1 1 calc R . .
C62C_7 C 0.33148(11) 0.40748(10) 0.36361(10) 0.0200(7) Uani 1 1 d U . .
H62C_7 H 0.3494 0.4343 0.3701 0.024 Uiso 1 1 calc R . .
C61C_7 C 0.30069(11) 0.39765(10) 0.40295(10) 0.0197(7) Uani 1 1 d U . .
H61A_7 H 0.2814 0.4237 0.4086 0.024 Uiso 1 1 calc R . .
C66C_7 C 0.37925(12) 0.34267(13) 0.47942(11) 0.0306(8) Uani 1 1 d U . .
H66A_7 H 0.3563 0.3385 0.5017 0.037 Uiso 1 1 calc R . .
H66B_7 H 0.3972 0.3155 0.4778 0.037 Uiso 1 1 calc R . .
O05D_8 O 0.50757(7) 0.21305(7) 0.12051(7) 0.0212(5) Uani 1 1 d U . .
O04D_8 O 0.44168(7) 0.30178(7) 0.17361(7) 0.0215(5) Uani 1 1 d U . .
O03D_8 O 0.50411(8) 0.27914(7) 0.23956(7) 0.0225(5) Uani 1 1 d U . .
H03D_8 H 0.5018 0.2666 0.2632 0.034 Uiso 1 1 calc R . .
O02D_8 O 0.53462(8) 0.18657(7) 0.23438(7) 0.0223(5) Uani 1 1 d U . .
H02D_8 H 0.5312 0.1603 0.2274 0.033 Uiso 1 1 calc R . .
O06D_8 O 0.49236(8) 0.29728(8) 0.07330(7) 0.0252(6) Uani 1 1 d U . .
H06D_8 H 0.4913 0.3025 0.0471 0.038 Uiso 1 1 calc R . .
O15D_8 O 0.41950(7) 0.35805(7) 0.12483(7) 0.0205(5) Uani 1 1 d U . .
O14D_8 O 0.30466(7) 0.36452(7) 0.17207(7) 0.0174(5) Uani 1 1 d U G .
O13D_8 O 0.36021(7) 0.39374(7) 0.24251(7) 0.0221(5) Uani 1 1 d U . .
H13D_8 H 0.3681 0.4197 0.2382 0.033 Uiso 1 1 calc R . .
O12D_8 O 0.45176(8) 0.36337(8) 0.24015(7) 0.0285(6) Uani 1 1 d U . .
H12D_8 H 0.4623 0.3381 0.2378 0.043 Uiso 1 1 calc R . .
O16D_8 O 0.35162(8) 0.40370(8) 0.07291(7) 0.0270(6) Uani 1 1 d U . .
H16D_8 H 0.3385 0.4076 0.0497 0.041 Uiso 1 1 calc R . .
O25D_8 O 0.24647(7) 0.38664(7) 0.12533(7) 0.0203(5) Uani 1 1 d U G .
O24D_8 O 0.17023(7) 0.30181(7) 0.17205(6) 0.0165(5) Uani 1 1 d U . .
O23D_8 O 0.18110(8) 0.36244(8) 0.24253(7) 0.0260(6) Uani 1 1 d U G .
H23D_8 H 0.1644 0.3405 0.2434 0.039 Uiso 1 1 calc R . .
O22D_8 O 0.26697(7) 0.40772(7) 0.24076(7) 0.0214(5) Uani 1 1 d U . .
H22D_8 H 0.2585 0.4306 0.2531 0.032 Uiso 1 1 calc R . .
C26D_8 C 0.20237(11) 0.33548(11) 0.08387(10) 0.0271(11) Uani 0.68 1 d PDU G -1
H26A_8 H 0.2256 0.3386 0.0616 0.033 Uiso 0.68 1 calc PR G -1
H26B_8 H 0.1910 0.3051 0.0827 0.033 Uiso 0.68 1 calc PR G -1
O26D_8 O 0.16612(13) 0.36573(12) 0.07485(13) 0.0407(8) Uani 0.68 1 d PDU G -1
H26D_8 H 0.1640 0.3694 0.0484 0.061 Uiso 0.68 1 calc PR G -1
C26H_8 C 0.20237(11) 0.33548(11) 0.08387(10) 0.0271(9) Uani 0.32 1 d PDU G -2
H26C_8 H 0.1822 0.3098 0.0852 0.033 Uiso 0.32 1 calc PR G -2
H26E_8 H 0.1849 0.3613 0.0747 0.033 Uiso 0.32 1 calc PR G -2
O26H_8 O 0.2388(2) 0.3272(3) 0.0534(2) 0.0354(17) Uani 0.32 1 d PDU G -2
H26H_8 H 0.2449 0.3504 0.0404 0.053 Uiso 0.32 1 calc PR G -2
O35D_8 O 0.12027(7) 0.26789(7) 0.12313(6) 0.0175(5) Uani 1 1 d U . .
O34D_8 O 0.14215(7) 0.15803(7) 0.17164(7) 0.0175(5) Uani 1 1 d U . .
O33D_8 O 0.09663(7) 0.20263(7) 0.24029(6) 0.0175(5) Uani 1 1 d U . .
H33D_8 H 0.0740 0.2171 0.2469 0.026 Uiso 1 1 calc R . .
O32D_8 O 0.10920(7) 0.29829(7) 0.23820(7) 0.0210(5) Uani 1 1 d U . .
H32D_8 H 0.0857 0.3110 0.2454 0.031 Uiso 1 1 calc R . .
O36D_8 O 0.09862(7) 0.18615(7) 0.07331(7) 0.0204(5) Uani 1 1 d U . .
H36D_8 H 0.0969 0.1829 0.0468 0.031 Uiso 1 1 calc R . .
O45D_8 O 0.13650(7) 0.09763(7) 0.12331(7) 0.0193(5) Uani 1 1 d U . .
O44D_8 O 0.23763(7) 0.04354(7) 0.17016(7) 0.0180(5) Uani 1 1 d U . .
O43D_8 O 0.17482(7) 0.03932(7) 0.24040(6) 0.0197(5) Uani 1 1 d U . .
H43D_8 H 0.1534 0.0219 0.2384 0.029 Uiso 1 1 calc R . .
O42D_8 O 0.10736(8) 0.10783(7) 0.23890(7) 0.0221(5) Uani 1 1 d U . .
H42D_8 H 0.1097 0.1350 0.2362 0.033 Uiso 1 1 calc R . .
O46D_8 O 0.17818(8) 0.02663(7) 0.07228(7) 0.0224(5) Uani 1 1 d U . .
H46D_8 H 0.1512 0.0272 0.0789 0.034 Uiso 1 1 calc R . .
O54D_8 O 0.28093(7) 0.00037(7) 0.12200(6) 0.0215(5) Uani 1 1 d U . .
O53D_8 O 0.34984(8) -0.01146(8) 0.23876(7) 0.0253(6) Uani 1 1 d U . .
H53D_8 H 0.3641 -0.0326 0.2286 0.038 Uiso 1 1 calc R . .
O52D_8 O 0.25129(7) -0.01434(7) 0.23682(7) 0.0208(5) Uani 1 1 d U I .
H52D_8 H 0.2596 0.0074 0.2510 0.031 Uiso 1 1 calc R . .
O56D_8 O 0.36101(9) -0.01337(9) 0.07104(9) 0.0340(7) Uani 0.92 1 d PDU H -1
H56D_8 H 0.3691 -0.0134 0.0455 0.051 Uiso 0.92 1 calc PR H -1
O56H_8 O 0.3161(6) 0.0533(6) 0.0510(5) 0.0340(6) Uani 0.08 1 d PDU H -2
H56H_8 H 0.2941 0.0642 0.0635 0.051 Uiso 0.08 1 calc PR H -2
O54D_8 O 0.38519(10) 0.04258(11) 0.17163(10) 0.0202(7) Uani 0.67 1 d PDU I 10
O65D_8 O 0.44480(12) 0.05153(11) 0.12168(11) 0.0297(8) Uani 0.67 1 d PDU I 10
O64D_8 O 0.47628(10) 0.16108(10) 0.17091(9) 0.0161(6) Uani 0.67 1 d PDU I 10
O63D_8 O 0.49481(15) 0.09966(13) 0.23887(11) 0.0436(6) Uani 0.67 1 d PDU I 10
H63D_8 H 0.5032 0.1258 0.2371 0.065 Uiso 0.67 1 calc PR I 10
O62D_8 O 0.44720(14) 0.01686(12) 0.23524(12) 0.0376(10) Uani 0.67 1 d PDU I 10
H62D_8 H 0.4221 0.0262 0.2427 0.056 Uiso 0.67 1 calc PR I 10
O66D_8 O 0.50453(13) 0.10563(16) 0.07090(13) 0.0468(11) Uani 0.67 1 d PDU I 10
H66D_8 H 0.5113 0.0821 0.0830 0.070 Uiso 0.67 1 calc PR I 10
C65D_8 C 0.44596(16) 0.09933(14) 0.12565(13) 0.0244(10) Uani 0.67 1 d PDU I 10
H65D_8 H 0.4153 0.1095 0.1330 0.029 Uiso 0.67 1 calc PR I 10
C64D_8 C 0.47780(15) 0.11340(14) 0.16257(12) 0.0206(10) Uani 0.67 1 d PDU I 10
H64D_8 H 0.5090 0.1046 0.1553 0.025 Uiso 0.67 1 calc PR I 10
C63D_8 C 0.46334(18) 0.09030(15) 0.20496(14) 0.0302(11) Uani 0.67 1 d PDU I 10
H63D_8 H 0.4331 0.1009 0.2135 0.036 Uiso 0.67 1 calc PR I 10
C62D_8 C 0.46175(18) 0.04011(15) 0.19747(14) 0.0313(11) Uani 0.67 1 d PDU I 10
H62D_8 H 0.4923 0.0298 0.1898 0.038 Uiso 0.67 1 calc PR I 10
C61D_8 C 0.42954(15) 0.02960(16) 0.15950(14) 0.0286(11) Uani 0.67 1 d PDU I 10
H61A_8 H 0.4298 -0.0027 0.1543 0.034 Uiso 0.67 1 calc PR I 10
C66D_8 C 0.45761(16) 0.11737(18) 0.08170(15) 0.0329(12) Uani 0.67 1 d PDU I 10
H66A_8 H 0.4372 0.1049 0.0600 0.039 Uiso 0.67 1 calc PR I 10
H66B_8 H 0.4541 0.1496 0.0816 0.039 Uiso 0.67 1 calc PR I 10
O54H_8 O 0.38745(19) 0.0466(2) 0.1677(2) 0.0185(13) Uani 0.33 1 d PDU I 11
O65H_8 O 0.46412(18) 0.04074(17) 0.14787(17) 0.0180(12) Uani 0.33 1 d PDU I 11
O64H_8 O 0.4801(2) 0.15894(17) 0.16302(18) 0.0161(4) Uani 0.33 1 d PDU I 11
O63H_8 O 0.4646(2) 0.12785(19) 0.25304(16) 0.0145(13) Uani 0.33 1 d PDU I 11
H63H_8 H 0.4527 0.1525 0.2554 0.022 Uiso 0.33 1 calc PR I 11
O62H_8 O 0.4140(2) 0.0482(2) 0.25631(18) 0.0190(13) Uani 0.33 1 d PDU I 11
H62H_8 H 0.4271 0.0401 0.2785 0.029 Uiso 0.33 1 calc PR I 11
O66H_8 O 0.4777(5) 0.1310(4) 0.0729(4) 0.145(3) Uani 0.33 1 d PDU I 11
H66H_8 H 0.4584 0.1449 0.0866 0.218 Uiso 0.33 1 calc PR I 11
C65H_8 C 0.4667(3) 0.0866(2) 0.13718(19) 0.0180(15) Uani 0.33 1 d PDU I 11
H65H_8 H 0.4362 0.0963 0.1284 0.022 Uiso 0.33 1 calc PR I 11
C64H_8 C 0.4806(3) 0.1144(2) 0.17680(18) 0.0208(15) Uani 0.33 1 d PDU I 11
H64H_8 H 0.5115 0.1062 0.1856 0.025 Uiso 0.33 1 calc PR I 11
C63H_8 C 0.4484(3) 0.1065(2) 0.21452(19) 0.0177(16) Uani 0.33 1 d PDU I 11
H63A_8 H 0.4181 0.1178 0.2072 0.021 Uiso 0.33 1 calc PR I 11
C62H_8 C 0.4462(3) 0.0558(2) 0.22315(19) 0.0191(15) Uani 0.33 1 d PDU I 11
H62A_8 H 0.4761 0.0447 0.2322 0.023 Uiso 0.33 1 calc PR I 11
C61H_8 C 0.4311(2) 0.0323(2) 0.1813(2) 0.0136(14) Uani 0.33 1 d PDU I 11
H61B_8 H 0.4300 0.0000 0.1868 0.016 Uiso 0.33 1 calc PR I 11
C66H_8 C 0.4987(3) 0.0982(3) 0.1011(2) 0.047(2) Uani 0.33 1 d PDU I 11
H66C_8 H 0.5267 0.1101 0.1130 0.057 Uiso 0.33 1 calc PR I 11
H66E_8 H 0.5060 0.0715 0.0845 0.057 Uiso 0.33 1 calc PR I 11
C05D_8 C 0.46948(11) 0.24220(11) 0.12696(10) 0.0212(7) Uani 1 1 d U . .
H05D_8 H 0.4433 0.2240 0.1356 0.025 Uiso 1 1 calc R . .
C04D_8 C 0.48063(10) 0.27418(10) 0.16406(10) 0.0178(7) Uani 1 1 d U . .
H04D_8 H 0.5066 0.2930 0.1561 0.021 Uiso 1 1 calc R . .
C03D_8 C 0.49113(11) 0.24854(10) 0.20538(10) 0.0194(7) Uani 1 1 d U . .
H03D_8 H 0.4637 0.2324 0.2145 0.023 Uiso 1 1 calc R . .
C02D_8 C 0.52893(11) 0.21448(10) 0.19676(10) 0.0181(7) Uani 1 1 d U I .
H02D_8 H 0.5574 0.2303 0.1907 0.022 Uiso 1 1 calc R . .
C01D_8 C 0.51615(10) 0.18556(10) 0.15749(10) 0.0181(7) Uani 1 1 d U . .
H01D_8 H 0.5409 0.1646 0.1510 0.022 Uiso 1 1 calc R I 10
C06D_8 C 0.45849(12) 0.26473(11) 0.08437(10) 0.0238(8) Uani 1 1 d U . .
H06A_8 H 0.4567 0.2424 0.0615 0.029 Uiso 1 1 calc R . .
H06B_8 H 0.4291 0.2792 0.0865 0.029 Uiso 1 1 calc R . .
C15D_8 C 0.37126(11) 0.34865(11) 0.12830(10) 0.0207(7) Uani 1 1 d U . .
H15D_8 H 0.3675 0.3169 0.1353 0.025 Uiso 1 1 calc R . .
C14D_8 C 0.35103(10) 0.37619(10) 0.16548(10) 0.0177(7) Uani 1 1 d U . .
H14D_8 H 0.3535 0.4082 0.1588 0.021 Uiso 1 1 calc R . .
C13D_8 C 0.37645(11) 0.36584(11) 0.20759(10) 0.0204(7) Uani 1 1 d U . .
H13D_8 H 0.3716 0.3344 0.2153 0.024 Uiso 1 1 calc R . .
C12D_8 C 0.42710(11) 0.37415(11) 0.20205(10) 0.0202(7) Uani 1 1 d U . .
H12D_8 H 0.4316 0.4060 0.1959 0.024 Uiso 1 1 calc R . .
C11D_8 C 0.44423(11) 0.34758(11) 0.16291(10) 0.0204(7) Uani 1 1 d U . .
H11A_8 H 0.4762 0.3553 0.1580 0.024 Uiso 1 1 calc R . .
C16D_8 C 0.35063(11) 0.35719(11) 0.08387(10) 0.0209(7) Uani 1 1 d U . .
H16A_8 H 0.3673 0.3404 0.0621 0.025 Uiso 1 1 calc R . .
H16B_8 H 0.3194 0.3467 0.0837 0.025 Uiso 1 1 calc R . .
C25D_8 C 0.22333(11) 0.34388(10) 0.12809(10) 0.0183(7) Uani 1 1 d DU . .
H25D_8 H 0.2458 0.3205 0.1340 0.022 Uiso 1 1 calc R G .
C24D_8 C 0.18916(11) 0.34508(9) 0.16546(9) 0.0163(6) Uani 1 1 d U G .
H24D_8 H 0.1651 0.3668 0.1593 0.020 Uiso 1 1 calc R . .
C23D_8 C 0.21349(11) 0.35716(11) 0.20793(10) 0.0186(7) Uani 1 1 d U . .
H23D_8 H 0.2347 0.3331 0.2155 0.022 Uiso 1 1 calc R G .
C22D_8 C 0.23952(11) 0.40012(10) 0.20311(10) 0.0182(7) Uani 1 1 d U G .
H22D_8 H 0.2182 0.4250 0.1994 0.022 Uiso 1 1 calc R . .
C21D_8 C 0.27144(10) 0.39758(10) 0.16333(10) 0.0169(7) Uani 1 1 d U . .
H21A_8 H 0.2864 0.4266 0.1592 0.020 Uiso 1 1 calc R G .
C35D_8 C 0.14263(11) 0.22556(10) 0.12747(10) 0.0188(7) Uani 1 1 d U . .
H35D_8 H 0.1743 0.2308 0.1360 0.023 Uiso 1 1 calc R . .
C34D_8 C 0.11893(10) 0.19957(10) 0.16379(9) 0.0158(6) Uani 1 1 d U . .
H34D_8 H 0.0872 0.1939 0.1559 0.019 Uiso 1 1 calc R . .
C33D_8 C 0.12131(11) 0.22575(10) 0.20613(9) 0.0167(7) Uani 1 1 d U . .
H33D_8 H 0.1532 0.2287 0.2149 0.020 Uiso 1 1 calc R . .
C32D_8 C 0.10111(10) 0.27242(10) 0.19977(9) 0.0153(6) Uani 1 1 d U . .
H32D_8 H 0.0683 0.2700 0.1947 0.018 Uiso 1 1 calc R . .
C31D_8 C 0.12349(10) 0.29463(10) 0.16102(10) 0.0166(7) Uani 1 1 d U . .
H31A_8 H 0.1089 0.3236 0.1556 0.020 Uiso 1 1 calc R . .
C36D_8 C 0.14223(11) 0.20221(10) 0.08435(10) 0.0182(7) Uani 1 1 d U . .
H36A_8 H 0.1525 0.2228 0.0620 0.022 Uiso 1 1 calc R . .
H36B_8 H 0.1634 0.1773 0.0852 0.022 Uiso 1 1 calc R . .
C45D_8 C 0.18401(11) 0.08624(10) 0.12659(9) 0.0176(7) Uani 1 1 d U . .
H45D_8 H 0.2014 0.1134 0.1333 0.021 Uiso 1 1 calc R . .
C44D_8 C 0.19018(10) 0.05285(10) 0.16341(9) 0.0172(7) Uani 1 1 d U . .
H44D_8 H 0.1740 0.0251 0.1565 0.021 Uiso 1 1 calc R . .
C43D_8 C 0.17200(11) 0.07219(10) 0.20614(10) 0.0175(7) Uani 1 1 d U . .
H43D_8 H 0.1903 0.0983 0.2142 0.021 Uiso 1 1 calc R . .
C42D_8 C 0.12289(11) 0.08657(10) 0.20054(10) 0.0183(7) Uani 1 1 d U . .
H42D_8 H 0.1042 0.0600 0.1952 0.022 Uiso 1 1 calc R . .
C41D_8 C 0.11875(11) 0.11782(10) 0.16195(10) 0.0181(7) Uani 1 1 d U . .
H41A_8 H 0.0865 0.1247 0.1573 0.022 Uiso 1 1 calc R . .
C46D_8 C 0.19853(12) 0.06894(10) 0.08200(10) 0.0216(7) Uani 1 1 d U . .
H46A_8 H 0.1899 0.0905 0.0599 0.026 Uiso 1 1 calc R . .
H46B_8 H 0.2314 0.0659 0.0813 0.026 Uiso 1 1 calc R . .
C55D_8 C 0.31988(11) 0.02843(10) 0.12569(10) 0.0201(7) Uani 1 1 d DU H .
H55D_8 H 0.3095 0.0588 0.1325 0.024 Uiso 1 1 calc R . .
C54D_8 C 0.35055(10) 0.01217(11) 0.16337(10) 0.0206(7) Uani 1 1 d DU . .
H54D_8 H 0.3635 -0.0171 0.1561 0.025 Uiso 1 1 calc R I 10
C53D_8 C 0.32312(11) 0.00881(10) 0.20518(10) 0.0203(7) Uani 1 1 d U I .
H53D_8 H 0.3147 0.0391 0.2145 0.024 Uiso 1 1 calc R . .
C52D_8 C 0.27941(11) -0.01863(10) 0.19826(10) 0.0188(7) Uani 1 1 d U . .
H52D_8 H 0.2870 -0.0501 0.1932 0.023 Uiso 1 1 calc R I .
C51D_8 C 0.25332(11) -0.00015(10) 0.15977(9) 0.0181(7) Uani 1 1 d U I .
H51A_8 H 0.2270 -0.0194 0.1543 0.022 Uiso 1 1 calc R . .
C56D_8 C 0.34352(12) 0.02949(11) 0.08206(10) 0.0265(8) Uani 1 1 d DU . .
H56A_8 H 0.3222 0.0391 0.0598 0.032 Uiso 1 1 calc R H .
H56B_8 H 0.3682 0.0510 0.0830 0.032 Uiso 1 1 calc R . .
O1W_9 O 0.0621 0.4090 0.4630 0.0306(6) Uani 1 1 d DU J 12
H1V_9 H 0.0615 0.4353 0.4445 0.050 Uiso 1 1 d D K 12
H1W_9 H 0.0321 0.3986 0.4707 0.050 Uiso 1 1 d D L 12
O2W_9 O 0.0451 0.1070 0.0795 0.0306(6) Uani 1 1 d DU M 12
H2V_9 H 0.0495 0.1386 0.0874 0.050 Uiso 1 1 d D N 12
H2W_9 H 0.0127 0.1023 0.0726 0.050 Uiso 1 1 d D O 12
O3W_9 O 0.0160 0.0843 0.2441 0.0333(6) Uani 1 1 d DU P 12
H3V_9 H -0.0062 0.1059 0.2529 0.050 Uiso 1 1 d D Q 12
H3W_9 H 0.0048 0.0650 0.2206 0.050 Uiso 1 1 d D R 12
O4W_9 O 0.4959 0.6093 0.0812 0.0373(7) Uani 1 1 d DU S 12
H4V_9 H 0.4987 0.6404 0.0917 0.050 Uiso 1 1 d D T 12
H4W_9 H 0.4649 0.6053 0.0696 0.050 Uiso 1 1 d D U 12
O5W_9 O 0.4302 0.4522 0.0792 0.0419(7) Uani 1 1 d DU V 12
H5V_9 H 0.4354 0.4839 0.0705 0.050 Uiso 1 1 d D W 12
H5W_9 H 0.3977 0.4459 0.0740 0.050 Uiso 1 1 d D X 12
O6W_9 O 0.0850 0.0194 0.0752 0.0329(6) Uani 1 1 d DU Y 12
H6V_9 H 0.0885 0.0270 0.0440 0.050 Uiso 1 1 d D Z 12
H6W_9 H 0.0532 0.0099 0.0797 0.050 Uiso 1 1 d D A 12
O7W_9 O 0.1426 0.9407 0.4644 0.0348(6) Uani 1 1 d DU B 12
H7V_9 H 0.1476 0.9082 0.4660 0.050 Uiso 1 1 d D C 12
H7W_9 H 0.1108 0.9465 0.4734 0.050 Uiso 1 1 d D D 12
O8W_9 O 0.3674 0.8933 0.4747 0.0430(7) Uani 1 1 d DU E 12
H8V_9 H 0.3636 0.9008 0.4436 0.050 Uiso 1 1 d D F 12
H8W_9 H 0.3990 0.8840 0.4794 0.050 Uiso 1 1 d D G 12
O9W_9 O 0.3377 0.4945 0.4660 0.0501(8) Uani 1 1 d DU H 12
H9V_9 H 0.3336 0.4888 0.4346 0.070 Uiso 1 1 d D I 12
H9W_9 H 0.3698 0.5022 0.4711 0.070 Uiso 1 1 d D J 12
O10W_9 O 0.0078 0.0663 0.1553 0.0508(9) Uani 0.90 1 d PDU K 12
H10V_9 H 0.0040 0.0345 0.1481 0.070 Uiso 0.90 1 d PD L 12
H10W_9 H 0.0395 0.0715 0.1642 0.070 Uiso 0.90 1 d PD M 12
O11W_9 O 0.0491 0.9702 0.0039 0.0507(10) Uani 0.80 1 d PDU N 12
H11V_9 H 0.0454 0.9759 0.0353 0.070 Uiso 0.80 1 d PD O 12
H11W_9 H 0.0804 0.9586 -0.0007 0.070 Uiso 0.80 1 d PD P 12
O12W_9 O 0.4063 0.4972 0.1598 0.0539(10) Uani 0.80 1 d PDU Q 12
H12V_9 H 0.4029 0.4658 0.1504 0.060 Uiso 0.80 1 d PD R 12
H12W_9 H 0.4377 0.5013 0.1703 0.060 Uiso 0.80 1 d PD S 12
O13W_9 O 0.4654 0.5742 0.0056 0.0364(9) Uani 0.70 1 d PDU T 12
H13V_9 H 0.4687 0.5660 0.0366 0.050 Uiso 0.70 1 d PD U 12
H13W_9 H 0.4340 0.5848 0.0011 0.050 Uiso 0.70 1 d PD V 12
O14W_9 O 0.4161 0.5039 0.4152 0.0651(13) Uani 0.70 1 d PDU W 12
H14V_9 H 0.4126 0.5354 0.4239 0.080 Uiso 0.70 1 d PD X 12
H14W_9 H 0.4475 0.4995 0.4047 0.080 Uiso 0.70 1 d PD Y 12
O15W_9 O 0.4770 0.5808 0.2462 0.0574(12) Uani 0.70 1 d PDU Z 12
H15V_9 H 0.4824 0.5487 0.2411 0.080 Uiso 0.70 1 d PD A 12
H15W_9 H 0.4448 0.5871 0.2396 0.080 Uiso 0.70 1 d PD B 12
O16W_9 O 0.0940 0.4121 0.1269 0.0603(12) Uani 0.70 1 d PDU C 12
H16V_9 H 0.0974 0.4434 0.1174 0.070 Uiso 0.70 1 d PD D 12
H16W_9 H 0.0626 0.4078 0.1372 0.070 Uiso 0.70 1 d PD E 12
O17W_9 O 0.4556 0.5809 0.1571 0.0398(11) Uani 0.60 1 d PDU F 12
H17V_9 H 0.4640 0.5844 0.1261 0.060 Uiso 0.60 1 d PD G 12
H17W_9 H 0.4464 0.5495 0.1618 0.060 Uiso 0.60 1 d PD H 12
O18W_9 O 0.1232 0.9643 0.2092 0.0366(11) Uani 0.60 1 d PDU I 12
H18V_9 H 0.1221 0.9594 0.2410 0.060 Uiso 0.60 1 d PD J 12
H18W_9 H 0.1150 0.9959 0.2036 0.060 Uiso 0.60 1 d PD K 12
O19W_9 O 0.0822 0.9926 0.3328 0.0441(12) Uani 0.60 1 d PDU L 12
H19V_9 H 0.0858 0.9612 0.3420 0.060 Uiso 0.60 1 d PD M 12
H19W_9 H 0.0505 0.9971 0.3237 0.060 Uiso 0.60 1 d PD N 12
O20W_9 O 0.3997 0.4782 0.2507 0.0533(13) Uani 0.60 1 d PDU O 12
H20V_9 H 0.4033 0.4469 0.2412 0.060 Uiso 0.60 1 d PD P 12
H20W_9 H 0.3679 0.4828 0.2593 0.060 Uiso 0.60 1 d PD Q 12
O21W_9 O 0.4278 0.9114 0.2708 0.0562(14) Uani 0.60 1 d PDU . 12
H21V_9 H 0.4243 0.9427 0.2804 0.080 Uiso 0.60 1 d PD R 12
H21W_9 H 0.4593 0.9071 0.2608 0.080 Uiso 0.60 1 d PD S 12
O22W_9 O 0.0281 0.1812 0.4798 0.0459(12) Uani 0.60 1 d PDU T 12
H22V_9 H 0.0415 0.1765 0.4507 0.060 Uiso 0.60 1 d PD U 12
H22W_9 H 0.0098 0.1586 0.4903 0.060 Uiso 0.60 1 d PD V 12
O23W_9 O 0.0564 0.9903 0.1525 0.0480(13) Uani 0.60 1 d PDU W 12
H23V_9 H 0.0523 0.9583 0.1591 0.070 Uiso 0.60 1 d PD X 12
H23W_9 H 0.0880 0.9951 0.1429 0.070 Uiso 0.60 1 d PD Y 12
O24W_9 O 0.0947 0.4075 0.2255 0.0581(14) Uani 0.60 1 d PDU Z 12
H24V_9 H 0.0983 0.4391 0.2168 0.070 Uiso 0.60 1 d PD A 12
H24W_9 H 0.0633 0.4032 0.2357 0.070 Uiso 0.60 1 d PD B 12
O25W_9 O 0.0000 0.0000 0.2840 0.0435(10) Uani 1 2 d SDU C 12
H25V_9 H -0.0038 0.0318 0.2766 0.060 Uiso 0.50 1 d PD D 12
H25W_9 H 0.0315 -0.0047 0.2942 0.060 Uiso 0.50 1 d PD E 12
O26W_9 O 0.1004 0.9803 0.2418 0.0360(13) Uani 0.50 1 d PDU I 12
H26V_9 H 0.0958 0.9830 0.2101 0.060 Uiso 0.50 1 d PD F 12
H26W_9 H 0.1321 0.9710 0.2471 0.060 Uiso 0.50 1 d PD G 12
O27W_9 O 0.0842 0.9646 0.1534 0.0395(13) Uani 0.50 1 d PDU W 12
H27V_9 H 0.0878 0.9334 0.1631 0.070 Uiso 0.50 1 d PD H 12
H27W_9 H 0.0525 0.9690 0.1440 0.070 Uiso 0.50 1 d PD I 12
O28W_9 O 0.0495 0.0887 0.4853 0.0673(17) Uani 0.50 1 d PDU J 12
H28V_9 H 0.0442 0.0564 0.4865 0.070 Uiso 0.50 1 d PD K 12
H28W_9 H 0.0812 0.0946 0.4944 0.070 Uiso 0.50 1 d PD L 12
O29W_9 O 0.0549 0.1718 0.5234 0.0438(14) Uani 0.50 1 d PDU T 12
H29V_9 H 0.0468 0.1754 0.5545 0.060 Uiso 0.50 1 d PD M 12
H29W_9 H 0.0644 0.1404 0.5190 0.060 Uiso 0.50 1 d PD N 12
O30W_9 O 0.3930 0.9121 0.1904 0.0406(14) Uani 0.50 1 d PU . 12
H30V_9 H 0.3611 0.9133 0.1907 0.060 Uiso 0.50 1 d P O 12
H30W_9 H 0.3939 0.9431 0.1917 0.060 Uiso 0.50 1 d P P 12
O31W_9 O 0.0051 0.0792 0.4041 0.0638(18) Uani 0.50 1 d PDU Q 12
H31V_9 H 0.0005 0.0776 0.4359 0.080 Uiso 0.50 1 d PD R 12
H31W_9 H 0.0363 0.0906 0.3990 0.080 Uiso 0.50 1 d PD S 12
O32W_9 O 0.0709 0.9792 0.4168 0.0489(15) Uani 0.50 1 d PDU T 12
H32V_9 H 0.0740 0.9480 0.4269 0.070 Uiso 0.50 1 d PD U 12
H32W_9 H 0.0396 0.9832 0.4059 0.070 Uiso 0.50 1 d PD V 12
O33W_9 O 0.0690 0.9570 0.4141 0.0590(17) Uani 0.50 1 d PDU T 12
H33V_9 H 0.0639 0.9530 0.4457 0.056 Uiso 0.50 1 d PD W 12
H33W_9 H 0.1012 0.9497 0.4081 0.056 Uiso 0.50 1 d PD X 12
O34W_9 O 0.4978 0.5841 -0.0056 0.0264(13) Uani 0.40 1 d PDU T 12
H34V_9 H 0.5013 0.5528 -0.0151 0.050 Uiso 0.40 1 d PD Y 12
H34W_9 H 0.4666 0.5881 0.0055 0.050 Uiso 0.40 1 d PD Z 12
O35W_9 O 0.0559 1.0067 -0.0056 0.0289(14) Uani 0.40 1 d PDU N 12
H35V_9 H 0.0526 1.0380 0.0039 0.050 Uiso 0.40 1 d PD A 12
H35W_9 H 0.0873 1.0025 -0.0161 0.050 Uiso 0.40 1 d PD B 12
O36W_9 O 0.4155 0.9107 0.0202 0.0448(17) Uani 0.40 1 d PDU C 12
H36V_9 H 0.4040 0.9064 0.0505 0.050 Uiso 0.40 1 d PD D 12
H36W_9 H 0.4157 0.9430 0.0144 0.050 Uiso 0.40 1 d PD E 12
O37W_9 O 0.4773 0.5610 0.1571 0.0452(17) Uani 0.40 1 d PDU F 12
H37V_9 H 0.4804 0.5924 0.1481 0.050 Uiso 0.40 1 d PD F 12
H37W_9 H 0.4471 0.5576 0.1713 0.050 Uiso 0.40 1 d PD G 12
O38W_9 O 0.0603 1.0267 0.3471 0.0387(16) Uani 0.40 1 d PDU L 12
H38V_9 H 0.0641 1.0573 0.3353 0.060 Uiso 0.40 1 d PD H 12
H38W_9 H 0.0278 1.0213 0.3516 0.060 Uiso 0.40 1 d PD I 12
O39W_9 O -0.0018 0.1010 0.5172 0.069(2) Uani 0.40 1 d PDU J 12
H39V_9 H 0.0028 0.0945 0.5485 0.080 Uiso 0.40 1 d PD K 12
H39W_9 H -0.0345 0.1018 0.5113 0.080 Uiso 0.40 1 d PD L 12
O40W_9 O 0.4025 0.9001 -0.0153 0.0559(19) Uani 0.40 1 d PDU C 12
H40W_9 H 0.4341 0.8965 -0.0250 0.070 Uiso 0.40 1 d PD M 12
H40V_9 H 0.3982 0.9313 -0.0058 0.070 Uiso 0.40 1 d PD N 12
O41W_9 O 0.5563 0.0351 0.0983 0.046(2) Uani 0.30 1 d PDU O 12
H41V_9 H 0.5485 0.0572 0.0799 0.060 Uiso 0.30 1 d PD P 12
H41W_9 H 0.5844 0.0346 0.1144 0.060 Uiso 0.30 1 d PD Q 12
O42W_9 O 0.3714 0.4820 0.2107 0.037(2) Uani 0.30 1 d PDU O 12
H42V_9 H 0.3750 0.4507 0.2200 0.050 Uiso 0.30 1 d PD R 12
H42W_9 H 0.3399 0.4863 0.2008 0.050 Uiso 0.30 1 d PD S 12
O43W_9 O 0.4268 0.4738 0.3350 0.050(2) Uani 0.30 1 d PDU T 12
H43V_9 H 0.4231 0.4421 0.3272 0.070 Uiso 0.30 1 d PD U 12
H43W_9 H 0.4582 0.4783 0.3454 0.070 Uiso 0.30 1 d PD V 12
O44W_9 O 0.0305 0.4707 0.1879 0.061(2) Uani 0.30 1 d PDU W 12
H44V_9 H 0.0275 0.4806 0.1573 0.080 Uiso 0.30 1 d PD X 12
H44W_9 H 0.0614 0.4583 0.1916 0.080 Uiso 0.30 1 d PD Y 12
O45W_9 O 0.4436 0.4882 0.1537 0.052(2) Uani 0.30 1 d PDU Q 12
H45V_9 H 0.4401 0.4952 0.1849 0.070 Uiso 0.30 1 d PD Z 12
H45W_9 H 0.4749 0.4771 0.1492 0.070 Uiso 0.30 1 d PD A 12
O46W_9 O 0.6026 0.0862 0.2245 0.045(2) Uani 0.30 1 d PDU . 12
H46V_9 H 0.5970 0.0545 0.2318 0.070 Uiso 0.30 1 d PD B 12
H46W_9 H 0.6345 0.0928 0.2320 0.070 Uiso 0.30 1 d PD C 12
O47W_9 O 0.4981 0.5239 0.4631 0.063(3) Uani 0.30 1 d PDU . 12
H47V_9 H 0.5021 0.5558 0.4565 0.080 Uiso 0.30 1 d PD D 12
H47W_9 H 0.4666 0.5190 0.4730 0.080 Uiso 0.30 1 d PD E 12
O48W_9 O 0.0097 0.0294 0.4627 0.044(2) Uani 0.30 1 d PDU F 12
H48V_9 H 0.0060 0.0605 0.4731 0.060 Uiso 0.30 1 d PD G 12
H48W_9 H 0.0418 0.0245 0.4556 0.060 Uiso 0.30 1 d PD H 12
O49W_9 O 0.4486 0.4601 0.3461 0.083(3) Uani 0.30 1 d PDU T 12
H49V_9 H 0.4451 0.4684 0.3151 0.080 Uiso 0.30 1 d PD I 12
H49W_9 H 0.4803 0.4507 0.3507 0.080 Uiso 0.30 1 d PD J 12
O50W_9 O 0.5000 0.5000 0.2857 0.0491(17) Uani 0.60 2 d SPDU K 12
H50V_9 H 0.5000 0.5000 0.2532 0.070 Uiso 0.60 2 d SPD L 12
H50W_9 H 0.5317 0.4890 0.2929 0.070 Uiso 0.30 1 d PD M 12
O51W_9 O 0.5459 0.0807 0.1115 0.0208(16) Uani 0.30 1 d PDU O 12
H51V_9 H 0.5500 0.0486 0.1062 0.070 Uiso 0.30 1 d PD N 12
H51W_9 H 0.5145 0.0857 0.1217 0.070 Uiso 0.30 1 d PD O 12
O52W_9 O 0.4710 0.5741 0.4017 0.035(3) Uani 0.20 1 d PDU P 12
H52V_9 H 0.4746 0.5424 0.4096 0.050 Uiso 0.20 1 d PD Q 12
H52W_9 H 0.4396 0.5787 0.3913 0.050 Uiso 0.20 1 d PD R 12
O53W_9 O -0.0005 0.0933 0.1545 0.051(3) Uani 0.20 1 d PDU K 12
H53V_9 H 0.0032 0.0869 0.1859 0.060 Uiso 0.20 1 d PD S 12
H53W_9 H -0.0317 0.1044 0.1500 0.060 Uiso 0.20 1 d PD T 12
O54W_9 O 0.5914 0.0892 0.1687 0.047(3) Uani 0.20 1 d PDU . 12
H54V_9 H 0.5951 0.0574 0.1617 0.060 Uiso 0.20 1 d PD U 12
H54W_9 H 0.5606 0.0935 0.1810 0.060 Uiso 0.20 1 d PD V 12
O55W_9 O 0.3571 0.9240 0.5069 0.051(3) Uani 0.20 1 d PDU E 12
H55V_9 H 0.3599 0.9100 0.5363 0.060 Uiso 0.20 1 d PD W 12
H55W_9 H 0.3251 0.9319 0.5027 0.060 Uiso 0.20 1 d PD X 12
O56W_9 O 0.4229 0.4835 0.4175 0.063(3) Uani 0.20 1 d PDU W 12
H56V_9 H 0.4203 0.4976 0.4468 0.070 Uiso 0.20 1 d PD Y 12
H56W_9 H 0.4548 0.4748 0.4135 0.070 Uiso 0.20 1 d PD Z 12
O57W_9 O 0.4812 0.5812 0.3391 0.075(3) Uani 0.20 1 d PDU A 12
H57V_9 H 0.4840 0.5500 0.3491 0.070 Uiso 0.20 1 d PD B 12
H57W_9 H 0.4509 0.5845 0.3254 0.070 Uiso 0.20 1 d PD C 12
O58W_9 O 0.3999 0.8947 0.4346 0.061(3) Uani 0.20 1 d PU E 12
H58V_9 H 0.3954 0.9130 0.4012 0.070 Uiso 0.20 1 d P D 12
H58W_9 H 0.3943 0.9132 0.4009 0.070 Uiso 0.20 1 d P E 12
O59W_9 O 0.5860 0.0813 0.1105 0.083(3) Uani 0.20 1 d PU O 12
H59V_9 H 0.5955 0.0596 0.1054 0.070 Uiso 0.20 1 d P F 12
H59W_9 H 0.5972 0.0801 0.1396 0.070 Uiso 0.20 1 d P G 12
C1K_1 C 0.2851(3) 0.1777(2) 0.5904(3) 0.0768(8) Uani 0.48 1 d PDU H -1
H1K_1 H 0.2705 0.1712 0.6184 0.092 Uiso 0.48 1 calc PR H -1
C2K_1 C 0.2522(3) 0.1709(4) 0.5533(2) 0.0764(4) Uani 0.48 1 d PDU H -1
H2K1_1 H 0.2402 0.1407 0.5547 0.092 Uiso 0.48 1 calc PR H -1
H2K2_1 H 0.2270 0.1915 0.5566 0.092 Uiso 0.48 1 calc PR H -1
C3K_1 C 0.2740(3) 0.1781(3) 0.5096(3) 0.0761(4) Uani 0.48 1 d PDU H -1
H3K_1 H 0.2522 0.1719 0.4862 0.091 Uiso 0.48 1 calc PR H -1
C4K_1 C 0.3166(3) 0.1503(3) 0.5038(3) 0.0771(4) Uani 0.48 1 d PDU H -1
H4K1_1 H 0.3083 0.1190 0.5018 0.093 Uiso 0.48 1 calc PR H -1
H4K2_1 H 0.3313 0.1587 0.4767 0.093 Uiso 0.48 1 calc PR H -1
C5K_1 C 0.3498(3) 0.1564(3) 0.5408(2) 0.0764(4) Uani 0.48 1 d PDU H -1
H5K_1 H 0.3766 0.1373 0.5370 0.092 Uiso 0.48 1 calc PR H -1
C6K_1 C 0.3267(3) 0.1475(3) 0.5836(3) 0.0765(4) Uani 0.48 1 d PDU H -1
H6K1_1 H 0.3482 0.1524 0.6071 0.092 Uiso 0.48 1 calc PR H -1
H6K2_1 H 0.3172 0.1164 0.5847 0.092 Uiso 0.48 1 calc PR H -1
C7K_1 C 0.3004(3) 0.2266(3) 0.5886(3) 0.0775(4) Uani 0.48 1 d PDU H -1
H7K1_1 H 0.3215 0.2325 0.6122 0.093 Uiso 0.48 1 calc PR H -1
H7K2_1 H 0.2742 0.2460 0.5923 0.093 Uiso 0.48 1 calc PR H -1
C8K_1 C 0.3234(3) 0.2369(3) 0.5449(2) 0.0772(4) Uani 0.48 1 d PDU H -1
H8K_1 H 0.3331 0.2682 0.5441 0.093 Uiso 0.48 1 calc PR H -1
C9K_1 C 0.3636(3) 0.2069(3) 0.5477(4) 0.0774(4) Uani 0.48 1 d PDU H -1
H9K1_1 H 0.3778 0.2103 0.5760 0.093 Uiso 0.48 1 calc PR H -1
H9K2_1 H 0.3856 0.2155 0.5257 0.093 Uiso 0.48 1 calc PR H -1
C0K_1 C 0.2901(3) 0.2273(3) 0.5074(3) 0.0768(4) Uani 0.48 1 d PDU H -1
H0K1_1 H 0.3050 0.2328 0.4797 0.092 Uiso 0.48 1 calc PR H -1
H0K2_1 H 0.2641 0.2472 0.5096 0.092 Uiso 0.48 1 calc PR H -1
C1KA_1 C 0.2847(3) 0.1529(4) 0.5602(3) 0.0768(4) Uani 0.20 1 d PDU I -2
H1KA_1 H 0.2620 0.1302 0.5680 0.092 Uiso 0.20 1 calc PR I -2
C2KA_1 C 0.3152(4) 0.1656(4) 0.5986(4) 0.0764(4) Uani 0.20 1 d PDU I -2
H2K3_1 H 0.2966 0.1761 0.6227 0.092 Uiso 0.20 1 calc PR I -2
H2K4_1 H 0.3319 0.1395 0.6084 0.092 Uiso 0.20 1 calc PR I -2
C3KA_1 C 0.3487(3) 0.2024(3) 0.5853(4) 0.0761(4) Uani 0.20 1 d PDU I -2
H3KA_1 H 0.3657 0.2119 0.6112 0.091 Uiso 0.20 1 calc PR I -2
C4KA_1 C 0.3257(4) 0.2424(4) 0.5659(4) 0.0771(4) Uani 0.20 1 d PDU I -2
H4K3_1 H 0.3486 0.2643 0.5578 0.093 Uiso 0.20 1 calc PR I -2
H4K4_1 H 0.3062 0.2559 0.5877 0.093 Uiso 0.20 1 calc PR I -2
C5KA_1 C 0.2972(3) 0.2305(4) 0.5257(3) 0.0764(4) Uani 0.20 1 d PDU I -2
H5KA_1 H 0.2818 0.2568 0.5136 0.092 Uiso 0.20 1 calc PR I -2
C6KA_1 C 0.2635(4) 0.1944(3) 0.5395(5) 0.0765(4) Uani 0.20 1 d PDU I -2
H6K3_1 H 0.2422 0.2073 0.5601 0.092 Uiso 0.20 1 calc PR I -2
H6K4_1 H 0.2462 0.1852 0.5141 0.092 Uiso 0.20 1 calc PR I -2
C7KA_1 C 0.3166(4) 0.1372(4) 0.5238(4) 0.0775(4) Uani 0.20 1 d PDU I -2
H7K3_1 H 0.3300 0.1089 0.5326 0.093 Uiso 0.20 1 calc PR I -2
H7K4_1 H 0.2985 0.1315 0.4980 0.093 Uiso 0.20 1 calc PR I -2
C8KA_1 C 0.3545(4) 0.1688(3) 0.5117(3) 0.0772(4) Uani 0.20 1 d PDU I -2
H8KA_1 H 0.3744 0.1553 0.4897 0.093 Uiso 0.20 1 calc PR I -2
C9KA_1 C 0.3352(4) 0.2136(4) 0.4952(4) 0.0774(4) Uani 0.20 1 d PDU I -2
H9K3_1 H 0.3231 0.2096 0.4661 0.093 Uiso 0.20 1 calc PR I -2
H9K4_1 H 0.3593 0.2356 0.4939 0.093 Uiso 0.20 1 calc PR I -2
C0KA_1 C 0.3815(4) 0.1794(5) 0.5539(3) 0.0768(4) Uani 0.20 1 d PDU I -2
H0K3_1 H 0.3931 0.1520 0.5667 0.092 Uiso 0.20 1 calc PR I -2
H0K4_1 H 0.4069 0.1989 0.5474 0.092 Uiso 0.20 1 calc PR I -2
C1KB_1 C 0.3219(3) 0.1461(4) 0.5443(3) 0.0768(4) Uani 0.15 1 d PDU J -3
H1KB_1 H 0.3240 0.1134 0.5433 0.092 Uiso 0.15 1 calc PR J -3
C2KB_1 C 0.2724(4) 0.1608(3) 0.5375(7) 0.0764(4) Uani 0.15 1 d PDU J -3
H2K5_1 H 0.2623 0.1511 0.5090 0.092 Uiso 0.15 1 calc PR J -3
H2K6_1 H 0.2533 0.1463 0.5591 0.092 Uiso 0.15 1 calc PR J -3
C3KB_1 C 0.2666(4) 0.2115(3) 0.5412(3) 0.0761(4) Uani 0.15 1 d PDU J -3
H3KB_1 H 0.2345 0.2197 0.5380 0.091 Uiso 0.15 1 calc PR J -3
C4KB_1 C 0.2946(3) 0.2305(6) 0.5031(4) 0.0771(4) Uani 0.15 1 d PDU J -3
H4K5_1 H 0.2833 0.2185 0.4758 0.093 Uiso 0.15 1 calc PR J -3
H4K6_1 H 0.2915 0.2628 0.5023 0.093 Uiso 0.15 1 calc PR J -3
C5KB_1 C 0.3447(4) 0.2179(3) 0.5087(4) 0.0764(4) Uani 0.15 1 d PDU J -3
H5KB_1 H 0.3628 0.2317 0.4854 0.092 Uiso 0.15 1 calc PR J -3
C6KB_1 C 0.3499(5) 0.1666(3) 0.5068(4) 0.0765(4) Uani 0.15 1 d PDU J -3
H6K5_1 H 0.3389 0.1554 0.4790 0.092 Uiso 0.15 1 calc PR J -3
H6K6_1 H 0.3816 0.1583 0.5098 0.092 Uiso 0.15 1 calc PR J -3
C7KB_1 C 0.3407(6) 0.1632(3) 0.5876(4) 0.0775(4) Uani 0.15 1 d PDU J -3
H7K5_1 H 0.3246 0.1492 0.6116 0.093 Uiso 0.15 1 calc PR J -3
H7K6_1 H 0.3727 0.1557 0.5900 0.093 Uiso 0.15 1 calc PR J -3
C8KB_1 C 0.3347(3) 0.2137(3) 0.5898(4) 0.0772(4) Uani 0.15 1 d PDU J -3
H8KB_1 H 0.3463 0.2248 0.6177 0.093 Uiso 0.15 1 calc PR J -3
C9KB_1 C 0.3614(5) 0.2347(5) 0.5529(3) 0.0774(4) Uani 0.15 1 d PDU J -3
H9K5_1 H 0.3933 0.2276 0.5562 0.093 Uiso 0.15 1 calc PR J -3
H9K6_1 H 0.3582 0.2670 0.5542 0.093 Uiso 0.15 1 calc PR J -3
C0KB_1 C 0.2846(4) 0.2273(6) 0.5846(4) 0.0768(4) Uani 0.15 1 d PDU J -3
H0K5_1 H 0.2667 0.2143 0.6080 0.092 Uiso 0.15 1 calc PR J -3
H0K6_1 H 0.2818 0.2596 0.5865 0.092 Uiso 0.15 1 calc PR J -3
C1KC_1 C 0.2791(3) 0.2306(4) 0.5468(3) 0.0768(4) Uani 0.17 1 d PDU K -4
H1KC_1 H 0.2643 0.2590 0.5541 0.092 Uiso 0.17 1 calc PR K -4
C2KC_1 C 0.3307(3) 0.2369(4) 0.5390(6) 0.0764(4) Uani 0.17 1 d PDU K -4
H2K7_1 H 0.3351 0.2584 0.5157 0.092 Uiso 0.17 1 calc PR K -4
H2K8_1 H 0.3444 0.2493 0.5652 0.092 Uiso 0.17 1 calc PR K -4
C3KC_1 C 0.3550(4) 0.1940(3) 0.5273(3) 0.0761(4) Uani 0.17 1 d PDU K -4
H3KC_1 H 0.3878 0.1993 0.5245 0.091 Uiso 0.17 1 calc PR K -4
C4KC_1 C 0.3360(3) 0.1744(6) 0.4853(4) 0.0771(4) Uani 0.17 1 d PDU K -4
H4K7_1 H 0.3505 0.1460 0.4789 0.093 Uiso 0.17 1 calc PR K -4
H4K8_1 H 0.3415 0.1946 0.4611 0.093 Uiso 0.17 1 calc PR K -4
C5KC_1 C 0.2847(3) 0.1678(3) 0.4919(4) 0.0764(4) Uani 0.17 1 d PDU K -4
H5KC_1 H 0.2715 0.1563 0.4648 0.092 Uiso 0.17 1 calc PR K -4
C6KC_1 C 0.2624(5) 0.2124(4) 0.5029(4) 0.0765(4) Uani 0.17 1 d PDU K -4
H6K7_1 H 0.2297 0.2085 0.5040 0.092 Uiso 0.17 1 calc PR K -4
H6K8_1 H 0.2692 0.2339 0.4801 0.092 Uiso 0.17 1 calc PR K -4
C7KC_1 C 0.2741(6) 0.1967(3) 0.5835(4) 0.0775(4) Uani 0.17 1 d PDU K -4
H7K7_1 H 0.2421 0.1928 0.5901 0.093 Uiso 0.17 1 calc PR K -4
H7K8_1 H 0.2889 0.2080 0.6094 0.093 Uiso 0.17 1 calc PR K -4
C8KC_1 C 0.2947(3) 0.1513(4) 0.5715(3) 0.0772(4) Uani 0.17 1 d PDU K -4
H8KC_1 H 0.2899 0.1293 0.5947 0.093 Uiso 0.17 1 calc PR K -4
C9KC_1 C 0.2727(5) 0.1361(4) 0.5287(3) 0.0774(4) Uani 0.17 1 d PDU K -4
H9K7_1 H 0.2831 0.1061 0.5216 0.093 Uiso 0.17 1 calc PR K -4
H9K8_1 H 0.2399 0.1351 0.5323 0.093 Uiso 0.17 1 calc PR K -4
C0KC_1 C 0.3456(3) 0.1572(4) 0.5615(5) 0.0768(4) Uani 0.17 1 d PDU K -4
H0K7_1 H 0.3578 0.1291 0.5509 0.092 Uiso 0.17 1 calc PR K -4
H0K8_1 H 0.3615 0.1647 0.5883 0.092 Uiso 0.17 1 calc PR K -4
C1L_2 C 0.3041(3) 0.1422(4) 0.7616(3) 0.0960(5) Uani 0.33 1 d PDU L -1
H1L_2 H 0.3013 0.1096 0.7620 0.115 Uiso 0.33 1 calc PR L -1
C2L_2 C 0.3541(3) 0.1578(3) 0.7593(6) 0.091(2) Uani 0.33 1 d PDU L -1
H2L1_2 H 0.3703 0.1469 0.7846 0.109 Uiso 0.33 1 calc PR L -1
H2L2_2 H 0.3683 0.1451 0.7335 0.109 Uiso 0.33 1 calc PR L -1
C3L_2 C 0.3575(4) 0.2085(3) 0.7575(3) 0.0974(19) Uani 0.33 1 d PDU L -1
H3L_2 H 0.3894 0.2180 0.7563 0.117 Uiso 0.33 1 calc PR L -1
C4L_2 C 0.3333(3) 0.2298(4) 0.7961(4) 0.104(2) Uani 0.33 1 d PDU L -1
H4L1_2 H 0.3339 0.2621 0.7927 0.125 Uiso 0.33 1 calc PR L -1
H4L2_2 H 0.3497 0.2225 0.8226 0.125 Uiso 0.33 1 calc PR L -1
C5L_2 C 0.2838(3) 0.2147(3) 0.8012(3) 0.100(2) Uani 0.33 1 d PDU L -1
H5L_2 H 0.2706 0.2269 0.8280 0.120 Uiso 0.33 1 calc PR L -1
C6L_2 C 0.2845(5) 0.1640(3) 0.8027(4) 0.103(2) Uani 0.33 1 d PDU L -1
H6L1_2 H 0.2537 0.1532 0.8069 0.123 Uiso 0.33 1 calc PR L -1
H6L2_2 H 0.3023 0.1545 0.8276 0.123 Uiso 0.33 1 calc PR L -1
C7L_2 C 0.2787(5) 0.1632(3) 0.7236(4) 0.101(2) Uani 0.33 1 d PDU L -1
H7L1_2 H 0.2908 0.1507 0.6969 0.121 Uiso 0.33 1 calc PR L -1
H7L2_2 H 0.2471 0.1542 0.7256 0.121 Uiso 0.33 1 calc PR L -1
C8L_2 C 0.2803(3) 0.2136(3) 0.7199(3) 0.0986(19) Uani 0.33 1 d PDU L -1
H8L_2 H 0.2641 0.2240 0.6939 0.118 Uiso 0.33 1 calc PR L -1
C9L_2 C 0.2582(4) 0.2317(5) 0.7614(3) 0.109(2) Uani 0.33 1 d PDU L -1
H9L1_2 H 0.2586 0.2641 0.7610 0.131 Uiso 0.33 1 calc PR L -1
H9L2_2 H 0.2268 0.2220 0.7628 0.131 Uiso 0.33 1 calc PR L -1
C0L_2 C 0.3307(3) 0.2266(5) 0.7181(4) 0.102(2) Uani 0.33 1 d PDU L -1
H0L1_2 H 0.3333 0.2589 0.7174 0.123 Uiso 0.33 1 calc PR L -1
H0L2_2 H 0.3440 0.2149 0.6915 0.123 Uiso 0.33 1 calc PR L -1
C1LA_2 C 0.2615(4) 0.2074(3) 0.7523(3) 0.1014(18) Uani 0.33 1 d PDU M -2
H1LA_2 H 0.2289 0.2141 0.7513 0.122 Uiso 0.33 1 calc PR M -2
C2LA_2 C 0.2745(3) 0.1846(4) 0.7952(3) 0.101(2) Uani 0.33 1 d PDU M -2
H2L3_2 H 0.2539 0.1597 0.8001 0.121 Uiso 0.33 1 calc PR M -2
H2L4_2 H 0.2702 0.2057 0.8188 0.121 Uiso 0.33 1 calc PR M -2
C3LA_2 C 0.3237(3) 0.1670(3) 0.7970(3) 0.098(2) Uani 0.33 1 d PDU M -2
H3LA_2 H 0.3296 0.1496 0.8234 0.117 Uiso 0.33 1 calc PR M -2
C4LA_2 C 0.3541(4) 0.2080(3) 0.7939(4) 0.100(2) Uani 0.33 1 d PDU M -2
H4L3_2 H 0.3852 0.1985 0.7893 0.120 Uiso 0.33 1 calc PR M -2
H4L4_2 H 0.3529 0.2242 0.8213 0.120 Uiso 0.33 1 calc PR M -2
C5LA_2 C 0.3396(3) 0.2394(3) 0.7566(3) 0.0931(19) Uani 0.33 1 d PDU M -2
H5LA_2 H 0.3578 0.2669 0.7573 0.112 Uiso 0.33 1 calc PR M -2
C6LA_2 C 0.2902(3) 0.2506(3) 0.7540(6) 0.101(2) Uani 0.33 1 d PDU M -2
H6L3_2 H 0.2844 0.2683 0.7280 0.121 Uiso 0.33 1 calc PR M -2
H6L4_2 H 0.2814 0.2682 0.7791 0.121 Uiso 0.33 1 calc PR M -2
C7LA_2 C 0.2770(3) 0.1843(4) 0.7115(3) 0.098(2) Uani 0.33 1 d PDU M -2
H7L3_2 H 0.2751 0.2051 0.6873 0.118 Uiso 0.33 1 calc PR M -2
H7L4_2 H 0.2568 0.1595 0.7054 0.118 Uiso 0.33 1 calc PR M -2
C8LA_2 C 0.3261(3) 0.1668(3) 0.7151(3) 0.101(2) Uani 0.33 1 d PDU M -2
H8LA_2 H 0.3343 0.1492 0.6893 0.121 Uiso 0.33 1 calc PR M -2
C9LA_2 C 0.3545(4) 0.2095(3) 0.7177(4) 0.101(2) Uani 0.33 1 d PDU M -2
H9L3_2 H 0.3512 0.2262 0.6908 0.122 Uiso 0.33 1 calc PR M -2
H9L4_2 H 0.3863 0.2017 0.7210 0.122 Uiso 0.33 1 calc PR M -2
C0LA_2 C 0.3295(6) 0.1390(4) 0.7558(3) 0.104(2) Uani 0.33 1 d PDU M -2
H0L3_2 H 0.3590 0.1243 0.7565 0.124 Uiso 0.33 1 calc PR M -2
H0L4_2 H 0.3064 0.1159 0.7551 0.124 Uiso 0.33 1 calc PR M -2
C1LB_2 C 0.2869(3) 0.2411(4) 0.7621(3) 0.0992(19) Uani 0.34 1 d PDU N -3
H1LB_2 H 0.2732 0.2709 0.7642 0.119 Uiso 0.34 1 calc PR N -3
C2LB_2 C 0.2495(3) 0.2044(3) 0.7631(6) 0.103(2) Uani 0.34 1 d PDU N -3
H2L5_2 H 0.2328 0.2064 0.7903 0.123 Uiso 0.34 1 calc PR N -3
H2L6_2 H 0.2284 0.2093 0.7394 0.123 Uiso 0.34 1 calc PR N -3
C3LB_2 C 0.2699(3) 0.1583(3) 0.7591(3) 0.0935(18) Uani 0.34 1 d PDU N -3
H3LB_2 H 0.2461 0.1354 0.7586 0.112 Uiso 0.34 1 calc PR N -3
C4LB_2 C 0.3048(3) 0.1486(4) 0.7955(4) 0.102(2) Uani 0.34 1 d PDU N -3
H4L5_2 H 0.2889 0.1451 0.8229 0.122 Uiso 0.34 1 calc PR N -3
H4L6_2 H 0.3203 0.1207 0.7891 0.122 Uiso 0.34 1 calc PR N -3
C5LB_2 C 0.3400(3) 0.1858(3) 0.8000(3) 0.098(2) Uani 0.34 1 d PDU N -3
H5LB_2 H 0.3599 0.1813 0.8252 0.118 Uiso 0.34 1 calc PR N -3
C6LB_2 C 0.3136(4) 0.2304(4) 0.8027(3) 0.101(2) Uani 0.34 1 d PDU N -3
H6L5_2 H 0.2929 0.2291 0.8273 0.121 Uiso 0.34 1 calc PR N -3
H6L6_2 H 0.3350 0.2544 0.8081 0.121 Uiso 0.34 1 calc PR N -3
C7LB_2 C 0.3087(4) 0.2345(3) 0.7178(3) 0.100(2) Uani 0.34 1 d PDU N -3
H7L5_2 H 0.3281 0.2598 0.7112 0.120 Uiso 0.34 1 calc PR N -3
H7L6_2 H 0.2852 0.2329 0.6956 0.120 Uiso 0.34 1 calc PR N -3
C8LB_2 C 0.3372(3) 0.1908(3) 0.7171(3) 0.098(2) Uani 0.34 1 d PDU N -3
H8LB_2 H 0.3557 0.1888 0.6906 0.118 Uiso 0.34 1 calc PR N -3
C9LB_2 C 0.3664(4) 0.1877(6) 0.7575(3) 0.099(2) Uani 0.34 1 d PDU N -3
H9L5_2 H 0.3865 0.2134 0.7584 0.119 Uiso 0.34 1 calc PR N -3
H9L6_2 H 0.3852 0.1612 0.7554 0.119 Uiso 0.34 1 calc PR N -3
C0LB_2 C 0.3008(3) 0.1545(4) 0.7182(4) 0.098(2) Uani 0.34 1 d PDU N -3
H0L5_2 H 0.3154 0.1254 0.7180 0.117 Uiso 0.34 1 calc PR N -3
H0L6_2 H 0.2822 0.1568 0.6922 0.117 Uiso 0.34 1 calc PR N -3
C1M_3 C 0.2893(3) 0.1473(4) 0.2893(3) 0.234(2) Uani 0.35 1 d PDU O -1
H1M_3 H 0.2762 0.1187 0.2802 0.281 Uiso 0.35 1 calc PR O -1
C2M_3 C 0.2597(4) 0.1855(3) 0.2723(5) 0.238(2) Uani 0.35 1 d PDU O -1
H2M1_3 H 0.2604 0.1858 0.2407 0.286 Uiso 0.35 1 calc PR O -1
H2M2_3 H 0.2285 0.1810 0.2815 0.286 Uiso 0.35 1 calc PR O -1
C3M_3 C 0.2770(4) 0.2300(4) 0.2897(3) 0.238(2) Uani 0.35 1 d PDU O -1
H3M_3 H 0.2562 0.2538 0.2805 0.286 Uiso 0.35 1 calc PR O -1
C4M_3 C 0.3224(3) 0.2356(4) 0.2656(5) 0.241(2) Uani 0.35 1 d PDU O -1
H4M1_3 H 0.3178 0.2327 0.2344 0.289 Uiso 0.35 1 calc PR O -1
H4M2_3 H 0.3351 0.2649 0.2714 0.289 Uiso 0.35 1 calc PR O -1
C5M_3 C 0.3542(4) 0.1991(3) 0.2821(3) 0.234(2) Uani 0.35 1 d PDU O -1
H5M_3 H 0.3842 0.2035 0.2689 0.280 Uiso 0.35 1 calc PR O -1
C6M_3 C 0.3349(4) 0.1542(4) 0.2664(5) 0.238(2) Uani 0.35 1 d PDU O -1
H6M1_3 H 0.3307 0.1547 0.2351 0.286 Uiso 0.35 1 calc PR O -1
H6M2_3 H 0.3556 0.1301 0.2737 0.286 Uiso 0.35 1 calc PR O -1
C7M_3 C 0.2925(6) 0.1486(4) 0.3393(3) 0.233(2) Uani 0.35 1 d PDU O -1
H7M1_3 H 0.3114 0.1241 0.3494 0.280 Uiso 0.35 1 calc PR O -1
H7M2_3 H 0.2624 0.1449 0.3517 0.280 Uiso 0.35 1 calc PR O -1
C8M_3 C 0.3129(3) 0.1933(3) 0.3544(4) 0.233(2) Uani 0.35 1 d PDU O -1
H8M_3 H 0.3163 0.1938 0.3862 0.280 Uiso 0.35 1 calc PR O -1
C9M_3 C 0.3595(4) 0.1986(8) 0.3318(3) 0.232(2) Uani 0.35 1 d PDU O -1
H9M1_3 H 0.3737 0.2262 0.3413 0.279 Uiso 0.35 1 calc PR O -1
H9M2_3 H 0.3791 0.1740 0.3402 0.279 Uiso 0.35 1 calc PR O -1
C0M_3 C 0.2821(5) 0.2316(4) 0.3391(3) 0.237(2) Uani 0.35 1 d PDU O -1
H0M1_3 H 0.2525 0.2289 0.3527 0.284 Uiso 0.35 1 calc PR O -1
H0M2_3 H 0.2951 0.2601 0.3477 0.284 Uiso 0.35 1 calc PR O -1
C1MA_3 C 0.2676(4) 0.1747(3) 0.3141(3) 0.175(2) Uani 0.37 1 d PDU P -2
H1MA_3 H 0.2369 0.1669 0.3044 0.211 Uiso 0.37 1 calc PR P -2
C2MA_3 C 0.2983(3) 0.1331(4) 0.3149(6) 0.173(2) Uani 0.37 1 d PDU P -2
H2M3_3 H 0.2856 0.1112 0.3348 0.208 Uiso 0.37 1 calc PR P -2
H2M4_3 H 0.2992 0.1199 0.2861 0.208 Uiso 0.37 1 calc PR P -2
C3MA_3 C 0.3466(4) 0.1447(4) 0.3293(3) 0.173(2) Uani 0.37 1 d PDU P -2
H3MA_3 H 0.3663 0.1184 0.3280 0.208 Uiso 0.37 1 calc PR P -2
C4MA_3 C 0.3460(5) 0.1645(4) 0.3753(3) 0.185(2) Uani 0.37 1 d PDU P -2
H4M3_3 H 0.3765 0.1737 0.3836 0.222 Uiso 0.37 1 calc PR P -2
H4M4_3 H 0.3357 0.1421 0.3960 0.222 Uiso 0.37 1 calc PR P -2
C5MA_3 C 0.3140(3) 0.2050(3) 0.3763(4) 0.181(2) Uani 0.37 1 d PDU P -2
H5MA_3 H 0.3120 0.2162 0.4063 0.217 Uiso 0.37 1 calc PR P -2
C6MA_3 C 0.2670(4) 0.1907(6) 0.3615(3) 0.181(2) Uani 0.37 1 d PDU P -2
H6M3_3 H 0.2462 0.2157 0.3643 0.217 Uiso 0.37 1 calc PR P -2
H6M4_3 H 0.2562 0.1668 0.3800 0.217 Uiso 0.37 1 calc PR P -2
C7MA_3 C 0.2891(3) 0.2087(4) 0.2833(4) 0.179(2) Uani 0.37 1 d PDU P -2
H7M3_3 H 0.2691 0.2343 0.2803 0.214 Uiso 0.37 1 calc PR P -2
H7M4_3 H 0.2928 0.1953 0.2547 0.214 Uiso 0.37 1 calc PR P -2
C8MA_3 C 0.3360(3) 0.2245(3) 0.3005(3) 0.179(2) Uani 0.37 1 d PDU P -2
H8MA_3 H 0.3490 0.2473 0.2812 0.214 Uiso 0.37 1 calc PR P -2
C9MA_3 C 0.3334(6) 0.2416(4) 0.3475(3) 0.186(2) Uani 0.37 1 d PDU P -2
H9M3_3 H 0.3635 0.2498 0.3575 0.223 Uiso 0.37 1 calc PR P -2
H9M4_3 H 0.3142 0.2679 0.3488 0.223 Uiso 0.37 1 calc PR P -2
C0MA_3 C 0.3661(4) 0.1831(3) 0.3017(5) 0.180(2) Uani 0.37 1 d PDU P -2
H0M3_3 H 0.3956 0.1914 0.3132 0.216 Uiso 0.37 1 calc PR P -2
H0M4_3 H 0.3706 0.1725 0.2721 0.216 Uiso 0.37 1 calc PR P -2
C1MB_3 C 0.3116(3) 0.2394(4) 0.3201(3) 0.158(2) Uani 0.28 1 d PDU Q -3
H1MB_3 H 0.3131 0.2722 0.3202 0.189 Uiso 0.28 1 calc PR Q -3
C2MB_3 C 0.3429(5) 0.2201(3) 0.3562(4) 0.156(2) Uani 0.28 1 d PDU Q -3
H2M5_3 H 0.3740 0.2298 0.3512 0.187 Uiso 0.28 1 calc PR Q -3
H2M6_3 H 0.3334 0.2314 0.3844 0.187 Uiso 0.28 1 calc PR Q -3
C3MB_3 C 0.3408(3) 0.1690(3) 0.3563(3) 0.158(2) Uani 0.28 1 d PDU Q -3
H3MB_3 H 0.3608 0.1569 0.3789 0.189 Uiso 0.28 1 calc PR Q -3
C4MB_3 C 0.3522(5) 0.1481(5) 0.3121(3) 0.158(2) Uani 0.28 1 d PDU Q -3
H4M5_3 H 0.3450 0.1165 0.3128 0.190 Uiso 0.28 1 calc PR Q -3
H4M6_3 H 0.3846 0.1511 0.3066 0.190 Uiso 0.28 1 calc PR Q -3
C5MB_3 C 0.3257(3) 0.1705(3) 0.2750(4) 0.162(2) Uani 0.28 1 d PDU Q -3
H5MB_3 H 0.3358 0.1591 0.2467 0.194 Uiso 0.28 1 calc PR Q -3
C6MB_3 C 0.3305(6) 0.2211(3) 0.2768(4) 0.163(2) Uani 0.28 1 d PDU Q -3
H6M5_3 H 0.3142 0.2344 0.2526 0.196 Uiso 0.28 1 calc PR Q -3
H6M6_3 H 0.3623 0.2291 0.2741 0.196 Uiso 0.28 1 calc PR Q -3
C7MB_3 C 0.2629(4) 0.2241(3) 0.3281(7) 0.155(2) Uani 0.28 1 d PDU Q -3
H7M5_3 H 0.2432 0.2355 0.3053 0.186 Uiso 0.28 1 calc PR Q -3
H7M6_3 H 0.2522 0.2357 0.3558 0.186 Uiso 0.28 1 calc PR Q -3
C8MB_3 C 0.2609(4) 0.1729(3) 0.3287(3) 0.154(2) Uani 0.28 1 d PDU Q -3
H8MB_3 H 0.2295 0.1631 0.3336 0.185 Uiso 0.28 1 calc PR Q -3
C9MB_3 C 0.2759(4) 0.1596(6) 0.2824(4) 0.161(2) Uani 0.28 1 d PDU Q -3
H9M5_3 H 0.2710 0.1277 0.2783 0.193 Uiso 0.28 1 calc PR Q -3
H9M6_3 H 0.2575 0.1754 0.2612 0.193 Uiso 0.28 1 calc PR Q -3
C0MB_3 C 0.2909(3) 0.1559(6) 0.3656(4) 0.154(2) Uani 0.28 1 d PDU Q -3
H0M5_3 H 0.2884 0.1237 0.3679 0.185 Uiso 0.28 1 calc PR Q -3
H0M6_3 H 0.2812 0.1690 0.3930 0.185 Uiso 0.28 1 calc PR Q -3
C1N_4 C 0.2612(3) 0.1710(3) 0.9929(3) 0.080(2) Uani 0.37 1 d PDU R -1
H1N_4 H 0.2332 0.1551 1.0004 0.096 Uiso 0.37 1 calc PR R -1
C2N_4 C 0.2723(3) 0.1658(5) 0.9443(3) 0.101(2) Uani 0.37 1 d PDU R -1
H2N1_4 H 0.2732 0.1342 0.9370 0.121 Uiso 0.37 1 calc PR R -1
H2N2_4 H 0.2484 0.1796 0.9272 0.121 Uiso 0.37 1 calc PR R -1
C3N_4 C 0.3174(3) 0.1872(3) 0.9330(4) 0.102(2) Uani 0.37 1 d PDU R -1
H3N_4 H 0.3255 0.1801 0.9028 0.122 Uiso 0.37 1 calc PR R -1
C4N_4 C 0.3523(4) 0.1673(5) 0.9636(3) 0.124(3) Uani 0.37 1 d PDU R -1
H4N1_4 H 0.3825 0.1767 0.9546 0.148 Uiso 0.37 1 calc PR R -1
H4N2_4 H 0.3510 0.1349 0.9618 0.148 Uiso 0.37 1 calc PR R -1
C5N_4 C 0.3443(3) 0.1818(3) 1.0113(3) 0.111(2) Uani 0.37 1 d PDU R -1
H5N_4 H 0.3695 0.1729 1.0303 0.133 Uiso 0.37 1 calc PR R -1
C6N_4 C 0.2994(3) 0.1590(4) 1.0244(4) 0.105(3) Uani 0.37 1 d PDU R -1
H6N1_4 H 0.3036 0.1268 1.0246 0.126 Uiso 0.37 1 calc PR R -1
H6N2_4 H 0.2910 0.1682 1.0536 0.126 Uiso 0.37 1 calc PR R -1
C7N_4 C 0.2545(3) 0.2220(3) 0.9962(5) 0.082(2) Uani 0.37 1 d PDU R -1
H7N1_4 H 0.2301 0.2308 0.9768 0.098 Uiso 0.37 1 calc PR R -1
H7N2_4 H 0.2453 0.2294 1.0257 0.098 Uiso 0.37 1 calc PR R -1
C8N_4 C 0.2967(3) 0.2484(3) 0.9849(3) 0.081(2) Uani 0.37 1 d PDU R -1
H8N_4 H 0.2917 0.2805 0.9893 0.097 Uiso 0.37 1 calc PR R -1
C9N_4 C 0.3393(4) 0.2326(3) 1.0089(5) 0.112(3) Uani 0.37 1 d PDU R -1
H9N1_4 H 0.3658 0.2450 0.9944 0.135 Uiso 0.37 1 calc PR R -1
H9N2_4 H 0.3386 0.2445 1.0383 0.135 Uiso 0.37 1 calc PR R -1
C0N_4 C 0.3106(5) 0.2386(3) 0.9379(3) 0.109(3) Uani 0.37 1 d PDU R -1
H0N1_4 H 0.3386 0.2542 0.9310 0.131 Uiso 0.37 1 calc PR R -1
H0N2_4 H 0.2871 0.2489 0.9181 0.131 Uiso 0.37 1 calc PR R -1
C1NA_4 C 0.3196(3) 0.2215(3) 0.9436(3) 0.132(2) Uani 0.31 1 d PDU S -2
H1NA_4 H 0.3266 0.2402 0.9183 0.159 Uiso 0.31 1 calc PR S -2
C2NA_4 C 0.3483(5) 0.1785(3) 0.9430(4) 0.124(3) Uani 0.31 1 d PDU S -2
H2N3_4 H 0.3401 0.1604 0.9180 0.149 Uiso 0.31 1 calc PR S -2
H2N4_4 H 0.3803 0.1860 0.9407 0.149 Uiso 0.31 1 calc PR S -2
C3NA_4 C 0.3400(3) 0.1519(4) 0.9850(3) 0.115(2) Uani 0.31 1 d PDU S -2
H3NA_4 H 0.3606 0.1262 0.9860 0.138 Uiso 0.31 1 calc PR S -2
C4NA_4 C 0.2913(3) 0.1356(3) 0.9804(6) 0.117(3) Uani 0.31 1 d PDU S -2
H4N3_4 H 0.2841 0.1154 1.0042 0.140 Uiso 0.31 1 calc PR S -2
H4N4_4 H 0.2878 0.1195 0.9532 0.140 Uiso 0.31 1 calc PR S -2
C5NA_4 C 0.2591(4) 0.1756(3) 0.9813(3) 0.120(3) Uani 0.31 1 d PDU S -2
H5NA_4 H 0.2276 0.1651 0.9796 0.144 Uiso 0.31 1 calc PR S -2
C6NA_4 C 0.2691(3) 0.2065(5) 0.9430(4) 0.129(3) Uani 0.31 1 d PDU S -2
H6N3_4 H 0.2496 0.2326 0.9445 0.155 Uiso 0.31 1 calc PR S -2
H6N4_4 H 0.2627 0.1911 0.9158 0.155 Uiso 0.31 1 calc PR S -2
C7NA_4 C 0.3285(6) 0.2466(4) 0.9855(3) 0.142(3) Uani 0.31 1 d PDU S -2
H7N3_4 H 0.3122 0.2748 0.9846 0.171 Uiso 0.31 1 calc PR S -2
H7N4_4 H 0.3607 0.2533 0.9873 0.171 Uiso 0.31 1 calc PR S -2
C8NA_4 C 0.3142(3) 0.2209(3) 1.0266(4) 0.139(2) Uani 0.31 1 d PDU S -2
H8NA_4 H 0.3183 0.2391 1.0529 0.167 Uiso 0.31 1 calc PR S -2
C9NA_4 C 0.2655(3) 0.2043(5) 1.0222(4) 0.131(3) Uani 0.31 1 d PDU S -2
H9N3_4 H 0.2451 0.2298 1.0209 0.157 Uiso 0.31 1 calc PR S -2
H9N4_4 H 0.2576 0.1868 1.0478 0.157 Uiso 0.31 1 calc PR S -2
C0NA_4 C 0.3453(5) 0.1797(4) 1.0268(4) 0.136(3) Uani 0.31 1 d PDU S -2
H0N3_4 H 0.3380 0.1612 1.0518 0.164 Uiso 0.31 1 calc PR S -2
H0N4_4 H 0.3766 0.1892 1.0296 0.164 Uiso 0.31 1 calc PR S -2
C1NB_4 C 0.2873(3) 0.2265(3) 1.0131(3) 0.100(2) Uani 0.32 1 d PDU T -3
H1NB_4 H 0.2725 0.2489 1.0317 0.120 Uiso 0.32 1 calc PR T -3
C2NB_4 C 0.2732(4) 0.2328(4) 0.9654(3) 0.109(3) Uani 0.32 1 d PDU T -3
H2N5_4 H 0.2800 0.2631 0.9563 0.131 Uiso 0.32 1 calc PR T -3
H2N6_4 H 0.2407 0.2282 0.9626 0.131 Uiso 0.32 1 calc PR T -3
C3NB_4 C 0.2985(3) 0.1995(3) 0.9358(4) 0.101(2) Uani 0.32 1 d PDU T -3
H3NB_4 H 0.2900 0.2042 0.9052 0.121 Uiso 0.32 1 calc PR T -3
C4NB_4 C 0.2875(6) 0.1523(3) 0.9498(3) 0.107(3) Uani 0.32 1 d PDU T -3
H4N5_4 H 0.3062 0.1317 0.9332 0.128 Uiso 0.32 1 calc PR T -3
H4N6_4 H 0.2560 0.1460 0.9428 0.128 Uiso 0.32 1 calc PR T -3
C5NB_4 C 0.2951(3) 0.1437(4) 0.9982(3) 0.095(2) Uani 0.32 1 d PDU T -3
H5NB_4 H 0.2849 0.1137 1.0064 0.114 Uiso 0.32 1 calc PR T -3
C6NB_4 C 0.2736(5) 0.1789(3) 1.0270(4) 0.110(3) Uani 0.32 1 d PDU T -3
H6N5_4 H 0.2829 0.1739 1.0570 0.132 Uiso 0.32 1 calc PR T -3
H6N6_4 H 0.2408 0.1760 1.0257 0.132 Uiso 0.32 1 calc PR T -3
C7NB_4 C 0.3390(3) 0.2267(4) 1.0202(4) 0.109(3) Uani 0.32 1 d PDU T -3
H7N5_4 H 0.3507 0.2566 1.0156 0.130 Uiso 0.32 1 calc PR T -3
H7N6_4 H 0.3457 0.2180 1.0500 0.130 Uiso 0.32 1 calc PR T -3
C8NB_4 C 0.3623(4) 0.1944(3) 0.9890(3) 0.078(2) Uani 0.32 1 d PDU T -3
H8NB_4 H 0.3953 0.1967 0.9927 0.093 Uiso 0.32 1 calc PR T -3
C9NB_4 C 0.3468(3) 0.1478(3) 1.0022(5) 0.091(3) Uani 0.32 1 d PDU T -3
H9N5_4 H 0.3559 0.1419 1.0320 0.110 Uiso 0.32 1 calc PR T -3
H9N6_4 H 0.3613 0.1258 0.9836 0.110 Uiso 0.32 1 calc PR T -3
C0NB_4 C 0.3496(3) 0.2096(5) 0.9428(3) 0.100(3) Uani 0.32 1 d PDU T -3
H0N5_4 H 0.3677 0.1935 0.9215 0.120 Uiso 0.32 1 calc PR T -3
H0N6_4 H 0.3553 0.2413 0.9394 0.120 Uiso 0.32 1 calc PR T -3


_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
O05A_5 C01A_5 1.410(4) . ?
O05A_5 C05A_5 1.442(4) . ?
O04A_5 C11A_5 1.416(4) . ?
O04A_5 C04A_5 1.441(4) . ?
O03A_5 C03A_5 1.426(4) . ?
O02A_5 C02A_5 1.424(4) . ?
O06A_5 C06A_5 1.410(4) . ?
O15A_5 C11A_5 1.410(4) . ?
O15A_5 C15A_5 1.454(4) . ?
O14A_5 C21A_5 1.413(4) . ?
O14A_5 C14A_5 1.435(4) . ?
O13A_5 C13A_5 1.415(4) . ?
O12A_5 C12A_5 1.417(4) . ?
O16A_5 C16A_5 1.410(4) . ?
O25A_5 C21A_5 1.428(4) . ?
O25A_5 C25A_5 1.431(4) . ?
O24A_5 C31A_5 1.409(4) . ?
O24A_5 C24A_5 1.443(4) . ?
O23A_5 C23A_5 1.465(5) . ?
O23E_5 C23A_5 1.421(5) . ?
O22A_5 C22A_5 1.417(4) . ?
O26A_5 C26A_5 1.380(5) . ?
O35A_5 C31A_5 1.411(4) . ?
O35A_5 C35A_5 1.441(4) . ?
O34A_5 C41A_5 1.400(4) . ?
O34A_5 C34A_5 1.438(4) . ?
O33A_5 C33A_5 1.435(4) . ?
O32A_5 C32A_5 1.429(4) . ?
O36A_5 C36A_5 1.413(4) . ?
O45A_5 C41A_5 1.421(4) . ?
O45A_5 C45A_5 1.430(4) . ?
O44A_5 C51A_5 1.423(4) . ?
O44A_5 C44A_5 1.438(4) . ?
O43A_5 C43A_5 1.422(4) . ?
O42A_5 C42A_5 1.430(4) . ?
O46A_5 C46A_5 1.427(4) . ?
O55A_5 C51A_5 1.412(4) . ?
O55A_5 C55A_5 1.452(4) . ?
O54A_5 C61A_5 1.415(4) . ?
O54A_5 C54A_5 1.422(4) . ?
O53A_5 C53A_5 1.452(4) . ?
O52A_5 C52A_5 1.412(4) . ?
C56A_5 O56A_5 1.409(5) . ?
C56A_5 C55A_5 1.502(5) . ?
O65A_5 C61A_5 1.408(4) . ?
O65A_5 C65A_5 1.433(4) . ?
O64A_5 C01A_5 1.423(4) . ?
O64A_5 C64A_5 1.430(4) . ?
O63A_5 C63A_5 1.431(4) . ?
O62A_5 C62A_5 1.414(4) . ?
O66A_5 C66A_5 1.389(5) . ?
C05A_5 C06A_5 1.517(4) . ?
C05A_5 C04A_5 1.534(4) . ?
C04A_5 C03A_5 1.514(4) . ?
C03A_5 C02A_5 1.509(5) . ?
C02A_5 C01A_5 1.527(4) . ?
C15A_5 C16A_5 1.495(4) . ?
C15A_5 C14A_5 1.517(4) . ?
C14A_5 C13A_5 1.535(4) . ?
C13A_5 C12A_5 1.504(5) . ?
C12A_5 C11A_5 1.539(4) . ?
C25A_5 C26A_5 1.516(5) . ?
C25A_5 C24A_5 1.525(4) . ?
C24A_5 C23A_5 1.516(4) . ?
C23A_5 C22A_5 1.506(4) . ?
C22A_5 C21A_5 1.523(4) . ?
C35A_5 C36A_5 1.501(4) . ?
C35A_5 C34A_5 1.531(4) . ?
C34A_5 C33A_5 1.531(4) . ?
C33A_5 C32A_5 1.512(4) . ?
C32A_5 C31A_5 1.532(4) . ?
C45A_5 C46A_5 1.506(4) . ?
C45A_5 C44A_5 1.534(4) . ?
C44A_5 C43A_5 1.507(4) . ?
C43A_5 C42A_5 1.504(5) . ?
C42A_5 C41A_5 1.522(4) . ?
C55A_5 C54A_5 1.529(4) . ?
C54A_5 C53A_5 1.523(4) . ?
C53A_5 C52A_5 1.503(5) . ?
C52A_5 C51A_5 1.532(5) . ?
C65A_5 C66A_5 1.514(5) . ?
C65A_5 C64A_5 1.541(5) . ?
C64A_5 C63A_5 1.524(4) . ?
C63A_5 C62A_5 1.531(5) . ?
C62A_5 C61A_5 1.526(5) . ?
O05B_6 C01B_6 1.408(4) . ?
O05B_6 C05B_6 1.438(4) . ?
O04B_6 C11B_6 1.409(4) . ?
O04B_6 C04B_6 1.433(4) . ?
O03B_6 C03B_6 1.425(4) . ?
O02B_6 C02B_6 1.441(4) . ?
C06B_6 O06B_6 1.362(5) . ?
C06B_6 C05B_6 1.493(5) . ?
O15B_6 C11B_6 1.415(4) . ?
O15B_6 C15B_6 1.445(4) . ?
O14B_6 C21B_6 1.414(4) . ?
O14B_6 C14B_6 1.423(4) . ?
O13B_6 C13B_6 1.431(4) . ?
O12B_6 C12B_6 1.439(4) . ?
O16B_6 C16B_6 1.420(4) . ?
O25B_6 C21B_6 1.427(4) . ?
O25B_6 C25B_6 1.433(4) . ?
O24B_6 C31B_6 1.425(4) . ?
O24B_6 C24B_6 1.433(4) . ?
O23B_6 C23B_6 1.438(4) . ?
O22B_6 C22B_6 1.439(4) . ?
O26B_6 C26B_6 1.433(4) . ?
O35B_6 C31B_6 1.420(4) . ?
O35B_6 C35B_6 1.444(4) . ?
O34B_6 C34B_6 1.422(4) . ?
O34B_6 C41B_6 1.425(4) . ?
O33B_6 C33B_6 1.472(4) . ?
O33F_6 C33B_6 1.394(6) . ?
O32B_6 C32B_6 1.426(4) . ?
C36B_6 O36B_6 1.365(6) . ?
C36B_6 C35B_6 1.509(5) . ?
O45B_6 C41B_6 1.414(4) . ?
O45B_6 C45B_6 1.434(4) . ?
O44B_6 C51B_6 1.414(4) . ?
O44B_6 C44B_6 1.428(4) . ?
O43B_6 C43B_6 1.438(4) . ?
O42B_6 C42B_6 1.437(4) . ?
O46B_6 C46B_6 1.421(4) . ?
O55B_6 C51B_6 1.423(4) . ?
O55B_6 C55B_6 1.447(4) . ?
O54B_6 C61B_6 1.411(4) . ?
O54B_6 C54B_6 1.448(4) . ?
O53B_6 C53B_6 1.392(5) . ?
O53F_6 C53B_6 1.482(7) . ?
O52B_6 C52B_6 1.434(4) . ?
O56B_6 C56B_6 1.425(4) . ?
O65B_6 C61B_6 1.410(4) . ?
O65B_6 C65B_6 1.448(4) . ?
O64B_6 C01B_6 1.417(4) . ?
O64B_6 C64B_6 1.434(4) . ?
O63B_6 C63B_6 1.436(4) . ?
O62B_6 C62B_6 1.423(4) . ?
O66B_6 C66B_6 1.431(4) . ?
C05B_6 C04B_6 1.528(4) . ?
C04B_6 C03B_6 1.521(4) . ?
C03B_6 C02B_6 1.508(4) . ?
C02B_6 C01B_6 1.527(4) . ?
C15B_6 C16B_6 1.522(4) . ?
C15B_6 C14B_6 1.531(4) . ?
C14B_6 C13B_6 1.514(4) . ?
C13B_6 C12B_6 1.519(4) . ?
C12B_6 C11B_6 1.540(4) . ?
C25B_6 C26B_6 1.501(4) . ?
C25B_6 C24B_6 1.544(4) . ?
C24B_6 C23B_6 1.516(4) . ?
C23B_6 C22B_6 1.531(4) . ?
C22B_6 C21B_6 1.517(4) . ?
C35B_6 C34B_6 1.535(5) . ?
C34B_6 C33B_6 1.536(4) . ?
C33B_6 C32B_6 1.520(5) . ?
C32B_6 C31B_6 1.519(4) . ?
C45B_6 C46B_6 1.516(5) . ?
C45B_6 C44B_6 1.531(4) . ?
C44B_6 C43B_6 1.508(4) . ?
C43B_6 C42B_6 1.511(5) . ?
C42B_6 C41B_6 1.526(4) . ?
C55B_6 C56B_6 1.513(5) . ?
C55B_6 C54B_6 1.527(4) . ?
C54B_6 C53B_6 1.529(5) . ?
C53B_6 C52B_6 1.516(5) . ?
C52B_6 C51B_6 1.509(5) . ?
C65B_6 C66B_6 1.521(4) . ?
C65B_6 C64B_6 1.531(4) . ?
C64B_6 C63B_6 1.519(4) . ?
C63B_6 C62B_6 1.504(5) . ?
C62B_6 C61B_6 1.543(5) . ?
O05C_7 C05C_7 1.425(4) . ?
O05C_7 C01C_7 1.427(4) . ?
O04C_7 C11C_7 1.425(4) . ?
O04C_7 C04C_7 1.440(4) . ?
O03C_7 C03C_7 1.419(4) . ?
O02C_7 C02C_7 1.425(4) . ?
O06C_7 C06C_7 1.411(4) . ?
O15C_7 C11C_7 1.428(4) . ?
O15C_7 C15C_7 1.443(4) . ?
O14C_7 C21C_7 1.407(4) . ?
O14C_7 C14C_7 1.427(4) . ?
O13C_7 C13C_7 1.430(4) . ?
O12C_7 C12C_7 1.420(4) . ?
O16C_7 C16C_7 1.440(5) . ?
O25C_7 C21C_7 1.407(4) . ?
O25C_7 C25C_7 1.449(4) . ?
O24C_7 C31C_7 1.420(4) . ?
O24C_7 C24C_7 1.437(4) . ?
O23C_7 C23C_7 1.440(4) . ?
O22C_7 C22C_7 1.425(4) . ?
O26C_7 C26C_7 1.419(4) . ?
O35C_7 C31C_7 1.424(4) . ?
O35C_7 C35C_7 1.429(4) . ?
O34C_7 C41C_7 1.419(4) . ?
O34C_7 C34C_7 1.442(4) . ?
O33C_7 C33C_7 1.429(4) . ?
O32C_7 C32C_7 1.422(4) . ?
O36C_7 C36C_7 1.385(5) . ?
O45C_7 C41C_7 1.410(4) . ?
O45C_7 C45C_7 1.454(4) . ?
O44C_7 C51C_7 1.411(4) . ?
O44C_7 C44C_7 1.439(4) . ?
O43C_7 C43C_7 1.427(3) . ?
O42C_7 C42C_7 1.423(4) . ?
O46C_7 C46C_7 1.410(4) . ?
O55C_7 C51C_7 1.404(4) . ?
O55C_7 C55C_7 1.455(4) . ?
O54C_7 C61C_7 1.419(4) . ?
O54C_7 C54C_7 1.434(4) . ?
O53C_7 C53C_7 1.426(4) . ?
O52C_7 C52C_7 1.416(4) . ?
O56C_7 C56C_7 1.422(4) . ?
O65C_7 C61C_7 1.404(4) . ?
O65C_7 C65C_7 1.433(4) . ?
O64C_7 C01C_7 1.421(4) . ?
O64C_7 C64C_7 1.437(4) . ?
O63C_7 C63C_7 1.420(4) . ?
O62C_7 C62C_7 1.419(4) . ?
O66C_7 C66C_7 1.399(5) . ?
C05C_7 C06C_7 1.510(4) . ?
C05C_7 C04C_7 1.526(4) . ?
C04C_7 C03C_7 1.506(4) . ?
C03C_7 C02C_7 1.545(4) . ?
C02C_7 C01C_7 1.506(4) . ?
C15C_7 C16C_7 1.510(4) . ?
C15C_7 C14C_7 1.511(4) . ?
C14C_7 C13C_7 1.524(4) . ?
C13C_7 C12C_7 1.519(5) . ?
C12C_7 C11C_7 1.484(5) . ?
C25C_7 C26C_7 1.494(4) . ?
C25C_7 C24C_7 1.538(4) . ?
C24C_7 C23C_7 1.502(4) . ?
C23C_7 C22C_7 1.516(5) . ?
C22C_7 C21C_7 1.518(4) . ?
C35C_7 C36C_7 1.518(5) . ?
C35C_7 C34C_7 1.546(4) . ?
C34C_7 C33C_7 1.510(4) . ?
C33C_7 C32C_7 1.534(4) . ?
C32C_7 C31C_7 1.509(4) . ?
C45C_7 C46C_7 1.510(4) . ?
C45C_7 C44C_7 1.527(4) . ?
C44C_7 C43C_7 1.507(4) . ?
C43C_7 C42C_7 1.532(4) . ?
C42C_7 C41C_7 1.524(4) . ?
C55C_7 C56C_7 1.507(4) . ?
C55C_7 C54C_7 1.522(4) . ?
C54C_7 C53C_7 1.531(4) . ?
C53C_7 C52C_7 1.540(4) . ?
C52C_7 C51C_7 1.532(4) . ?
C65C_7 C66C_7 1.521(5) . ?
C65C_7 C64C_7 1.533(4) . ?
C64C_7 C63C_7 1.506(4) . ?
C63C_7 C62C_7 1.533(4) . ?
C62C_7 C61C_7 1.537(4) . ?
O05D_8 C01D_8 1.423(4) . ?
O05D_8 C05D_8 1.433(4) . ?
O04D_8 C11D_8 1.410(4) . ?
O04D_8 C04D_8 1.442(4) . ?
O03D_8 C03D_8 1.443(4) . ?
O02D_8 C02D_8 1.434(4) . ?
O06D_8 C06D_8 1.433(4) . ?
O15D_8 C11D_8 1.412(4) . ?
O15D_8 C15D_8 1.451(4) . ?
O14D_8 C21D_8 1.416(4) . ?
O14D_8 C14D_8 1.423(4) . ?
O13D_8 C13D_8 1.439(4) . ?
O12D_8 C12D_8 1.413(4) . ?
O16D_8 C16D_8 1.431(4) . ?
O25D_8 C21D_8 1.417(4) . ?
O25D_8 C25D_8 1.450(4) . ?
O24D_8 C24D_8 1.423(3) . ?
O24D_8 C31D_8 1.432(4) . ?
O23D_8 C23D_8 1.435(4) . ?
O22D_8 C22D_8 1.428(4) . ?
C26D_8 O26D_8 1.425(5) . ?
C26D_8 C25D_8 1.512(4) . ?
O35D_8 C31D_8 1.414(4) . ?
O35D_8 C35D_8 1.432(4) . ?
O34D_8 C41D_8 1.417(4) . ?
O34D_8 C34D_8 1.437(4) . ?
O33D_8 C33D_8 1.450(4) . ?
O32D_8 C32D_8 1.430(4) . ?
O36D_8 C36D_8 1.411(4) . ?
O45D_8 C41D_8 1.429(4) . ?
O45D_8 C45D_8 1.442(4) . ?
O44D_8 C51D_8 1.421(4) . ?
O44D_8 C44D_8 1.438(4) . ?
O43D_8 C43D_8 1.441(4) . ?
O42D_8 C42D_8 1.413(4) . ?
O46D_8 C46D_8 1.431(4) . ?
O54D_8 C51D_8 1.415(4) . ?
O54D_8 C55D_8 1.424(4) . ?
O53D_8 C53D_8 1.431(4) . ?
O52D_8 C52D_8 1.449(4) . ?
O56D_8 C56D_8 1.421(4) . ?
O56H_8 C56D_8 1.435(14) . ?
O54D_8 C54D_8 1.389(4) . ?
O54D_8 C61D_8 1.411(5) . ?
O65D_8 C61D_8 1.406(5) . ?
O65D_8 C65D_8 1.435(5) . ?
O64D_8 C01D_8 1.443(4) . ?
O64D_8 C64D_8 1.449(5) . ?
O63D_8 C63D_8 1.421(6) . ?
O62D_8 C62D_8 1.418(6) . ?
O66D_8 C66D_8 1.462(6) . ?
C65D_8 C66D_8 1.492(6) . ?
C65D_8 C64D_8 1.529(6) . ?
C64D_8 C63D_8 1.533(6) . ?
C63D_8 C62D_8 1.518(6) . ?
C62D_8 C61D_8 1.534(6) . ?
O54H_8 C61H_8 1.416(8) . ?
O54H_8 C54D_8 1.502(7) . ?
O65H_8 C65H_8 1.412(8) . ?
O65H_8 C61H_8 1.437(8) . ?
O64H_8 C01D_8 1.338(7) . ?
O64H_8 C64H_8 1.396(8) . ?
O63H_8 C63H_8 1.425(8) . ?
O62H_8 C62H_8 1.408(8) . ?
O66H_8 C66H_8 1.445(13) . ?
C65H_8 C66H_8 1.494(10) . ?
C65H_8 C64H_8 1.528(8) . ?
C64H_8 C63H_8 1.513(9) . ?
C63H_8 C62H_8 1.538(8) . ?
C62H_8 C61H_8 1.530(8) . ?
C05D_8 C06D_8 1.505(4) . ?
C05D_8 C04D_8 1.522(4) . ?
C04D_8 C03D_8 1.513(4) . ?
C03D_8 C02D_8 1.531(4) . ?
C02D_8 C01D_8 1.530(4) . ?
C15D_8 C16D_8 1.514(4) . ?
C15D_8 C14D_8 1.527(4) . ?
C14D_8 C13D_8 1.525(4) . ?
C13D_8 C12D_8 1.520(5) . ?
C12D_8 C11D_8 1.525(4) . ?
C25D_8 C24D_8 1.526(4) . ?
C24D_8 C23D_8 1.530(4) . ?
C23D_8 C22D_8 1.502(4) . ?
C22D_8 C21D_8 1.542(4) . ?
C35D_8 C36D_8 1.496(4) . ?
C35D_8 C34D_8 1.527(4) . ?
C34D_8 C33D_8 1.519(4) . ?
C33D_8 C32D_8 1.529(4) . ?
C32D_8 C31D_8 1.513(4) . ?
C45D_8 C44D_8 1.518(4) . ?
C45D_8 C46D_8 1.524(4) . ?
C44D_8 C43D_8 1.529(4) . ?
C43D_8 C42D_8 1.517(4) . ?
C42D_8 C41D_8 1.513(4) . ?
C55D_8 C56D_8 1.509(4) . ?
C55D_8 C54D_8 1.545(4) . ?
C54D_8 C53D_8 1.519(4) . ?
C53D_8 C52D_8 1.540(4) . ?
C52D_8 C51D_8 1.513(4) . ?
O8W_9 O55W_9 1.3792 . ?
O8W_9 O58W_9 1.5595 . ?
O10W_9 O53W_9 0.8423 . ?
O11W_9 O35W_9 1.1486 . ?
O12W_9 O45W_9 1.1470 . ?
O13W_9 O34W_9 1.0557 . ?
O14W_9 O56W_9 0.6458 . ?
O17W_9 O37W_9 0.8716 . ?
O18W_9 O26W_9 1.2957 . ?
O19W_9 O38W_9 1.2836 . ?
O20W_9 O42W_9 1.4894 . ?
O21W_9 O46W_9 1.6786 2_665 ?
O22W_9 O29W_9 1.5782 . ?
O23W_9 O27W_9 1.1215 . ?
O30W_9 O54W_9 0.8089 2_665 ?
O30W_9 O46W_9 1.0563 2_665 ?
O32W_9 O33W_9 0.6684 . ?
O36W_9 O40W_9 1.1983 . ?
O41W_9 O51W_9 1.4553 . ?
O41W_9 O59W_9 1.6777 . ?
O43W_9 O49W_9 0.8326 . ?
O46W_9 O30W_9 1.0564 2_665 ?
O46W_9 O21W_9 1.6784 2_665 ?
O46W_9 O54W_9 1.7458 . ?
O47W_9 O47W_9 1.4325 2_665 ?
O51W_9 O59W_9 1.1806 . ?
O54W_9 O30W_9 0.8088 2_665 ?
O54W_9 O59W_9 1.8080 . ?
C1K_1 C2K_1 1.508(10) . ?
C1K_1 C7K_1 1.530(10) . ?
C1K_1 C6K_1 1.535(11) . ?
C2K_1 C3K_1 1.502(10) . ?
C3K_1 C4K_1 1.516(10) . ?
C3K_1 C0K_1 1.546(10) . ?
C4K_1 C5K_1 1.505(11) . ?
C5K_1 C6K_1 1.503(11) . ?
C5K_1 C9K_1 1.580(10) . ?
C7K_1 C8K_1 1.532(11) . ?
C8K_1 C9K_1 1.486(11) . ?
C8K_1 C0K_1 1.537(11) . ?
C1KA_1 C6KA_1 1.527(13) . ?
C1KA_1 C7KA_1 1.532(13) . ?
C1KA_1 C2KA_1 1.532(13) . ?
C2KA_1 C3KA_1 1.532(13) . ?
C3KA_1 C4KA_1 1.497(13) . ?
C3KA_1 C0KA_1 1.526(13) . ?
C4KA_1 C5KA_1 1.535(13) . ?
C5KA_1 C6KA_1 1.529(13) . ?
C5KA_1 C9KA_1 1.541(13) . ?
C7KA_1 C8KA_1 1.510(13) . ?
C8KA_1 C9KA_1 1.538(13) . ?
C8KA_1 C0KA_1 1.551(13) . ?
C1KB_1 C7KB_1 1.527(13) . ?
C1KB_1 C2KB_1 1.536(13) . ?
C1KB_1 C6KB_1 1.541(14) . ?
C2KB_1 C3KB_1 1.528(12) . ?
C3KB_1 C0KB_1 1.510(13) . ?
C3KB_1 C4KB_1 1.538(14) . ?
C4KB_1 C5KB_1 1.532(13) . ?
C5KB_1 C9KB_1 1.527(13) . ?
C5KB_1 C6KB_1 1.544(12) . ?
C7KB_1 C8KB_1 1.521(12) . ?
C8KB_1 C9KB_1 1.513(14) . ?
C8KB_1 C0KB_1 1.539(13) . ?
C1KC_1 C7KC_1 1.523(13) . ?
C1KC_1 C6KC_1 1.534(13) . ?
C1KC_1 C2KC_1 1.549(12) . ?
C2KC_1 C3KC_1 1.512(13) . ?
C3KC_1 C4KC_1 1.522(13) . ?
C3KC_1 C0KC_1 1.545(14) . ?
C4KC_1 C5KC_1 1.536(12) . ?
C5KC_1 C9KC_1 1.517(13) . ?
C5KC_1 C6KC_1 1.524(13) . ?
C7KC_1 C8KC_1 1.532(13) . ?
C8KC_1 C9KC_1 1.531(13) . ?
C8KC_1 C0KC_1 1.540(12) . ?
C1L_2 C7L_2 1.519(13) . ?
C1L_2 C6L_2 1.531(13) . ?
C1L_2 C2L_2 1.544(12) . ?
C2L_2 C3L_2 1.519(11) . ?
C3L_2 C4L_2 1.523(13) . ?
C3L_2 C0L_2 1.542(13) . ?
C4L_2 C5L_2 1.531(12) . ?
C5L_2 C6L_2 1.518(12) . ?
C5L_2 C9L_2 1.522(13) . ?
C7L_2 C8L_2 1.513(12) . ?
C8L_2 C9L_2 1.527(13) . ?
C8L_2 C0L_2 1.535(12) . ?
C1LA_2 C7LA_2 1.501(12) . ?
C1LA_2 C2LA_2 1.530(12) . ?
C1LA_2 C6LA_2 1.544(12) . ?
C2LA_2 C3LA_2 1.542(12) . ?
C3LA_2 C4LA_2 1.520(12) . ?
C3LA_2 C0LA_2 1.526(12) . ?
C4LA_2 C5LA_2 1.540(12) . ?
C5LA_2 C6LA_2 1.496(12) . ?
C5LA_2 C9LA_2 1.555(13) . ?
C7LA_2 C8LA_2 1.540(12) . ?
C8LA_2 C0LA_2 1.504(12) . ?
C8LA_2 C9LA_2 1.529(12) . ?
C1LB_2 C6LB_2 1.508(12) . ?
C1LB_2 C7LB_2 1.517(12) . ?
C1LB_2 C2LB_2 1.552(12) . ?
C2LB_2 C3LB_2 1.506(12) . ?
C3LB_2 C4LB_2 1.545(12) . ?
C3LB_2 C0LB_2 1.553(12) . ?
C4LB_2 C5LB_2 1.524(12) . ?
C5LB_2 C9LB_2 1.518(12) . ?
C5LB_2 C6LB_2 1.543(12) . ?
C7LB_2 C8LB_2 1.553(12) . ?
C8LB_2 C9LB_2 1.511(12) . ?
C8LB_2 C0LB_2 1.525(12) . ?
C1M_3 C2M_3 1.527(13) . ?
C1M_3 C6M_3 1.527(13) . ?
C1M_3 C7M_3 1.535(12) . ?
C2M_3 C3M_3 1.521(13) . ?
C3M_3 C0M_3 1.525(12) . ?
C3M_3 C4M_3 1.534(13) . ?
C4M_3 C5M_3 1.525(13) . ?
C5M_3 C9M_3 1.534(12) . ?
C5M_3 C6M_3 1.535(13) . ?
C7M_3 C8M_3 1.538(13) . ?
C8M_3 C0M_3 1.534(14) . ?
C8M_3 C9M_3 1.543(13) . ?
C1MA_3 C7MA_3 1.525(13) . ?
C1MA_3 C6MA_3 1.530(13) . ?
C1MA_3 C2MA_3 1.538(13) . ?
C2MA_3 C3MA_3 1.529(13) . ?
C3MA_3 C4MA_3 1.531(13) . ?
C3MA_3 C0MA_3 1.538(13) . ?
C4MA_3 C5MA_3 1.534(13) . ?
C5MA_3 C6MA_3 1.516(13) . ?
C5MA_3 C9MA_3 1.519(13) . ?
C7MA_3 C8MA_3 1.550(13) . ?
C8MA_3 C0MA_3 1.522(13) . ?
C8MA_3 C9MA_3 1.531(13) . ?
C1MB_3 C7MB_3 1.525(13) . ?
C1MB_3 C6MB_3 1.541(13) . ?
C1MB_3 C2MB_3 1.553(14) . ?
C2MB_3 C3MB_3 1.528(12) . ?
C3MB_3 C4MB_3 1.529(13) . ?
C3MB_3 C0MB_3 1.546(13) . ?
C4MB_3 C5MB_3 1.533(14) . ?
C5MB_3 C6MB_3 1.518(12) . ?
C5MB_3 C9MB_3 1.519(13) . ?
C7MB_3 C8MB_3 1.532(12) . ?
C8MB_3 C0MB_3 1.523(13) . ?
C8MB_3 C9MB_3 1.538(13) . ?
C1N_4 C6N_4 1.525(12) . ?
C1N_4 C2N_4 1.533(11) . ?
C1N_4 C7N_4 1.539(11) . ?
C2N_4 C3N_4 1.516(12) . ?
C3N_4 C4N_4 1.513(13) . ?
C3N_4 C0N_4 1.559(12) . ?
C4N_4 C5N_4 1.542(12) . ?
C5N_4 C9N_4 1.528(12) . ?
C5N_4 C6N_4 1.543(12) . ?
C7N_4 C8N_4 1.512(12) . ?
C8N_4 C0N_4 1.525(12) . ?
C8N_4 C9N_4 1.528(12) . ?
C1NA_4 C7NA_4 1.510(13) . ?
C1NA_4 C2NA_4 1.538(13) . ?
C1NA_4 C6NA_4 1.551(12) . ?
C2NA_4 C3NA_4 1.532(13) . ?
C3NA_4 C4NA_4 1.519(12) . ?
C3NA_4 C0NA_4 1.535(13) . ?
C4NA_4 C5NA_4 1.525(13) . ?
C5NA_4 C6NA_4 1.524(13) . ?
C5NA_4 C9NA_4 1.535(13) . ?
C7NA_4 C8NA_4 1.534(13) . ?
C8NA_4 C9NA_4 1.523(12) . ?
C8NA_4 C0NA_4 1.534(13) . ?
C1NB_4 C2NB_4 1.531(12) . ?
C1NB_4 C7NB_4 1.538(12) . ?
C1NB_4 C6NB_4 1.541(12) . ?
C2NB_4 C3NB_4 1.538(13) . ?
C3NB_4 C4NB_4 1.511(12) . ?
C3NB_4 C0NB_4 1.549(12) . ?
C4NB_4 C5NB_4 1.525(12) . ?
C5NB_4 C6NB_4 1.512(13) . ?
C5NB_4 C9NB_4 1.531(12) . ?
C7NB_4 C8NB_4 1.522(13) . ?
C8NB_4 C9NB_4 1.521(12) . ?
C8NB_4 C0NB_4 1.534(12) . ?

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
C01A_5 O05A_5 C05A_5 113.0(2) . . ?
C11A_5 O04A_5 C04A_5 118.1(2) . . ?
C11A_5 O15A_5 C15A_5 112.6(2) . . ?
C21A_5 O14A_5 C14A_5 118.9(2) . . ?
C21A_5 O25A_5 C25A_5 111.7(2) . . ?
C31A_5 O24A_5 C24A_5 117.2(2) . . ?
C31A_5 O35A_5 C35A_5 113.9(2) . . ?
C41A_5 O34A_5 C34A_5 118.1(2) . . ?
C41A_5 O45A_5 C45A_5 112.8(2) . . ?
C51A_5 O44A_5 C44A_5 117.8(2) . . ?
C51A_5 O55A_5 C55A_5 112.3(2) . . ?
C61A_5 O54A_5 C54A_5 118.3(2) . . ?
O56A_5 C56A_5 C55A_5 114.3(3) . . ?
C61A_5 O65A_5 C65A_5 113.6(2) . . ?
C01A_5 O64A_5 C64A_5 117.4(2) . . ?
O05A_5 C05A_5 C06A_5 107.3(3) . . ?
O05A_5 C05A_5 C04A_5 108.1(2) . . ?
C06A_5 C05A_5 C04A_5 112.6(3) . . ?
O04A_5 C04A_5 C03A_5 105.5(2) . . ?
O04A_5 C04A_5 C05A_5 110.4(2) . . ?
C03A_5 C04A_5 C05A_5 110.3(2) . . ?
O03A_5 C03A_5 C02A_5 109.9(3) . . ?
O03A_5 C03A_5 C04A_5 109.4(2) . . ?
C02A_5 C03A_5 C04A_5 110.2(2) . . ?
O02A_5 C02A_5 C03A_5 110.8(2) . . ?
O02A_5 C02A_5 C01A_5 110.8(2) . . ?
C03A_5 C02A_5 C01A_5 111.3(3) . . ?
O05A_5 C01A_5 O64A_5 111.8(2) . . ?
O05A_5 C01A_5 C02A_5 111.6(2) . . ?
O64A_5 C01A_5 C02A_5 107.7(2) . . ?
O06A_5 C06A_5 C05A_5 110.0(3) . . ?
O15A_5 C15A_5 C16A_5 106.7(2) . . ?
O15A_5 C15A_5 C14A_5 109.0(2) . . ?
C16A_5 C15A_5 C14A_5 114.7(3) . . ?
O14A_5 C14A_5 C15A_5 109.1(2) . . ?
O14A_5 C14A_5 C13A_5 107.8(2) . . ?
C15A_5 C14A_5 C13A_5 111.8(2) . . ?
O13A_5 C13A_5 C12A_5 111.4(3) . . ?
O13A_5 C13A_5 C14A_5 108.2(2) . . ?
C12A_5 C13A_5 C14A_5 109.1(2) . . ?
O12A_5 C12A_5 C13A_5 109.2(3) . . ?
O12A_5 C12A_5 C11A_5 110.2(3) . . ?
C13A_5 C12A_5 C11A_5 110.8(3) . . ?
O15A_5 C11A_5 O04A_5 110.5(2) . . ?
O15A_5 C11A_5 C12A_5 111.0(3) . . ?
O04A_5 C11A_5 C12A_5 108.2(2) . . ?
O16A_5 C16A_5 C15A_5 111.0(3) . . ?
O25A_5 C25A_5 C26A_5 108.2(3) . . ?
O25A_5 C25A_5 C24A_5 109.8(2) . . ?
C26A_5 C25A_5 C24A_5 114.0(3) . . ?
O24A_5 C24A_5 C23A_5 107.0(2) . . ?
O24A_5 C24A_5 C25A_5 109.4(2) . . ?
C23A_5 C24A_5 C25A_5 110.8(3) . . ?
O23E_5 C23A_5 O23A_5 8.5(3) . . ?
O23E_5 C23A_5 C22A_5 112.1(3) . . ?
O23A_5 C23A_5 C22A_5 107.5(3) . . ?
O23E_5 C23A_5 C24A_5 111.4(3) . . ?
O23A_5 C23A_5 C24A_5 108.0(3) . . ?
C22A_5 C23A_5 C24A_5 111.7(2) . . ?
O22A_5 C22A_5 C23A_5 110.2(3) . . ?
O22A_5 C22A_5 C21A_5 110.8(3) . . ?
C23A_5 C22A_5 C21A_5 110.1(3) . . ?
O14A_5 C21A_5 O25A_5 110.2(2) . . ?
O14A_5 C21A_5 C22A_5 107.3(2) . . ?
O25A_5 C21A_5 C22A_5 111.9(3) . . ?
O26A_5 C26A_5 C25A_5 110.5(3) . . ?
O35A_5 C35A_5 C36A_5 108.1(2) . . ?
O35A_5 C35A_5 C34A_5 108.0(2) . . ?
C36A_5 C35A_5 C34A_5 113.7(2) . . ?
O34A_5 C34A_5 C33A_5 105.6(2) . . ?
O34A_5 C34A_5 C35A_5 110.8(2) . . ?
C33A_5 C34A_5 C35A_5 109.9(2) . . ?
O33A_5 C33A_5 C32A_5 109.4(2) . . ?
O33A_5 C33A_5 C34A_5 109.3(2) . . ?
C32A_5 C33A_5 C34A_5 109.6(2) . . ?
O32A_5 C32A_5 C33A_5 110.0(2) . . ?
O32A_5 C32A_5 C31A_5 109.8(2) . . ?
C33A_5 C32A_5 C31A_5 110.9(3) . . ?
O24A_5 C31A_5 O35A_5 111.1(2) . . ?
O24A_5 C31A_5 C32A_5 107.3(2) . . ?
O35A_5 C31A_5 C32A_5 110.9(2) . . ?
O36A_5 C36A_5 C35A_5 110.7(3) . . ?
O45A_5 C45A_5 C46A_5 107.2(3) . . ?
O45A_5 C45A_5 C44A_5 108.4(2) . . ?
C46A_5 C45A_5 C44A_5 114.7(3) . . ?
O44A_5 C44A_5 C43A_5 106.7(2) . . ?
O44A_5 C44A_5 C45A_5 109.0(2) . . ?
C43A_5 C44A_5 C45A_5 111.3(3) . . ?
O43A_5 C43A_5 C42A_5 110.7(3) . . ?
O43A_5 C43A_5 C44A_5 109.3(3) . . ?
C42A_5 C43A_5 C44A_5 110.1(3) . . ?
O42A_5 C42A_5 C43A_5 109.7(3) . . ?
O42A_5 C42A_5 C41A_5 110.0(2) . . ?
C43A_5 C42A_5 C41A_5 110.3(3) . . ?
O34A_5 C41A_5 O45A_5 110.5(2) . . ?
O34A_5 C41A_5 C42A_5 109.1(3) . . ?
O45A_5 C41A_5 C42A_5 110.6(2) . . ?
O46A_5 C46A_5 C45A_5 109.4(3) . . ?
O55A_5 C55A_5 C56A_5 107.7(3) . . ?
O55A_5 C55A_5 C54A_5 108.9(2) . . ?
C56A_5 C55A_5 C54A_5 112.7(3) . . ?
O54A_5 C54A_5 C53A_5 107.0(2) . . ?
O54A_5 C54A_5 C55A_5 110.0(2) . . ?
C53A_5 C54A_5 C55A_5 109.9(3) . . ?
O53A_5 C53A_5 C52A_5 109.1(3) . . ?
O53A_5 C53A_5 C54A_5 107.4(3) . . ?
C52A_5 C53A_5 C54A_5 111.8(3) . . ?
O52A_5 C52A_5 C53A_5 109.8(3) . . ?
O52A_5 C52A_5 C51A_5 110.0(3) . . ?
C53A_5 C52A_5 C51A_5 110.4(3) . . ?
O55A_5 C51A_5 O44A_5 111.1(2) . . ?
O55A_5 C51A_5 C52A_5 111.5(3) . . ?
O44A_5 C51A_5 C52A_5 107.8(2) . . ?
O65A_5 C65A_5 C66A_5 107.4(3) . . ?
O65A_5 C65A_5 C64A_5 109.0(3) . . ?
C66A_5 C65A_5 C64A_5 113.3(3) . . ?
O64A_5 C64A_5 C63A_5 106.8(2) . . ?
O64A_5 C64A_5 C65A_5 109.0(2) . . ?
C63A_5 C64A_5 C65A_5 111.3(3) . . ?
O63A_5 C63A_5 C64A_5 108.5(3) . . ?
O63A_5 C63A_5 C62A_5 110.9(3) . . ?
C64A_5 C63A_5 C62A_5 109.8(3) . . ?
O62A_5 C62A_5 C61A_5 111.7(3) . . ?
O62A_5 C62A_5 C63A_5 111.3(3) . . ?
C61A_5 C62A_5 C63A_5 108.4(3) . . ?
O65A_5 C61A_5 O54A_5 111.4(2) . . ?
O65A_5 C61A_5 C62A_5 111.7(3) . . ?
O54A_5 C61A_5 C62A_5 107.3(3) . . ?
O66A_5 C66A_5 C65A_5 109.5(3) . . ?
C01B_6 O05B_6 C05B_6 114.6(2) . . ?
C11B_6 O04B_6 C04B_6 117.8(2) . . ?
O06B_6 C06B_6 C05B_6 113.3(3) . . ?
C11B_6 O15B_6 C15B_6 112.6(2) . . ?
C21B_6 O14B_6 C14B_6 118.9(2) . . ?
C21B_6 O25B_6 C25B_6 113.1(2) . . ?
C31B_6 O24B_6 C24B_6 116.4(2) . . ?
C31B_6 O35B_6 C35B_6 114.4(2) . . ?
C34B_6 O34B_6 C41B_6 117.5(2) . . ?
O36B_6 C36B_6 C35B_6 112.3(4) . . ?
C41B_6 O45B_6 C45B_6 113.9(2) . . ?
C51B_6 O44B_6 C44B_6 118.6(2) . . ?
C51B_6 O55B_6 C55B_6 114.4(2) . . ?
C61B_6 O54B_6 C54B_6 117.8(2) . . ?
C61B_6 O65B_6 C65B_6 114.0(2) . . ?
C01B_6 O64B_6 C64B_6 116.5(2) . . ?
O05B_6 C05B_6 C06B_6 107.2(3) . . ?
O05B_6 C05B_6 C04B_6 109.0(2) . . ?
C06B_6 C05B_6 C04B_6 113.3(3) . . ?
O04B_6 C04B_6 C03B_6 106.4(2) . . ?
O04B_6 C04B_6 C05B_6 109.4(2) . . ?
C03B_6 C04B_6 C05B_6 111.3(3) . . ?
O03B_6 C03B_6 C02B_6 109.1(2) . . ?
O03B_6 C03B_6 C04B_6 110.0(2) . . ?
C02B_6 C03B_6 C04B_6 110.5(2) . . ?
O02B_6 C02B_6 C03B_6 109.5(2) . . ?
O02B_6 C02B_6 C01B_6 109.3(2) . . ?
C03B_6 C02B_6 C01B_6 111.9(3) . . ?
O05B_6 C01B_6 O64B_6 111.2(2) . . ?
O05B_6 C01B_6 C02B_6 110.0(3) . . ?
O64B_6 C01B_6 C02B_6 110.2(2) . . ?
O15B_6 C15B_6 C16B_6 106.3(2) . . ?
O15B_6 C15B_6 C14B_6 109.0(2) . . ?
C16B_6 C15B_6 C14B_6 115.2(3) . . ?
O14B_6 C14B_6 C13B_6 106.2(2) . . ?
O14B_6 C14B_6 C15B_6 110.2(2) . . ?
C13B_6 C14B_6 C15B_6 109.9(2) . . ?
O13B_6 C13B_6 C14B_6 108.6(2) . . ?
O13B_6 C13B_6 C12B_6 110.8(2) . . ?
C14B_6 C13B_6 C12B_6 110.6(2) . . ?
O12B_6 C12B_6 C13B_6 109.8(2) . . ?
O12B_6 C12B_6 C11B_6 108.2(2) . . ?
C13B_6 C12B_6 C11B_6 110.8(2) . . ?
O04B_6 C11B_6 O15B_6 111.1(2) . . ?
O04B_6 C11B_6 C12B_6 108.6(2) . . ?
O15B_6 C11B_6 C12B_6 110.7(2) . . ?
O16B_6 C16B_6 C15B_6 110.3(2) . . ?
O25B_6 C25B_6 C26B_6 106.6(2) . . ?
O25B_6 C25B_6 C24B_6 109.9(2) . . ?
C26B_6 C25B_6 C24B_6 114.5(3) . . ?
O24B_6 C24B_6 C23B_6 106.9(2) . . ?
O24B_6 C24B_6 C25B_6 108.8(2) . . ?
C23B_6 C24B_6 C25B_6 110.7(2) . . ?
O23B_6 C23B_6 C24B_6 109.5(2) . . ?
O23B_6 C23B_6 C22B_6 110.3(2) . . ?
C24B_6 C23B_6 C22B_6 110.4(2) . . ?
O22B_6 C22B_6 C21B_6 110.4(3) . . ?
O22B_6 C22B_6 C23B_6 110.4(2) . . ?
C21B_6 C22B_6 C23B_6 108.8(2) . . ?
O14B_6 C21B_6 O25B_6 111.0(2) . . ?
O14B_6 C21B_6 C22B_6 108.9(2) . . ?
O25B_6 C21B_6 C22B_6 110.6(2) . . ?
O26B_6 C26B_6 C25B_6 111.4(3) . . ?
O35B_6 C35B_6 C36B_6 107.0(3) . . ?
O35B_6 C35B_6 C34B_6 110.4(3) . . ?
C36B_6 C35B_6 C34B_6 111.0(3) . . ?
O34B_6 C34B_6 C35B_6 109.6(3) . . ?
O34B_6 C34B_6 C33B_6 106.7(2) . . ?
C35B_6 C34B_6 C33B_6 111.1(3) . . ?
O33F_6 C33B_6 O33B_6 15.5(3) . . ?
O33F_6 C33B_6 C32B_6 113.1(4) . . ?
O33B_6 C33B_6 C32B_6 104.9(3) . . ?
O33F_6 C33B_6 C34B_6 113.9(3) . . ?
O33B_6 C33B_6 C34B_6 107.0(3) . . ?
C32B_6 C33B_6 C34B_6 110.2(3) . . ?
O32B_6 C32B_6 C31B_6 109.7(2) . . ?
O32B_6 C32B_6 C33B_6 109.6(3) . . ?
C31B_6 C32B_6 C33B_6 110.5(3) . . ?
O35B_6 C31B_6 O24B_6 110.4(2) . . ?
O35B_6 C31B_6 C32B_6 110.9(2) . . ?
O24B_6 C31B_6 C32B_6 109.3(2) . . ?
O45B_6 C45B_6 C46B_6 106.6(3) . . ?
O45B_6 C45B_6 C44B_6 110.1(2) . . ?
C46B_6 C45B_6 C44B_6 114.8(3) . . ?
O44B_6 C44B_6 C43B_6 108.6(2) . . ?
O44B_6 C44B_6 C45B_6 110.2(2) . . ?
C43B_6 C44B_6 C45B_6 109.4(2) . . ?
O43B_6 C43B_6 C44B_6 110.1(2) . . ?
O43B_6 C43B_6 C42B_6 109.2(2) . . ?
C44B_6 C43B_6 C42B_6 111.0(3) . . ?
O42B_6 C42B_6 C43B_6 109.2(2) . . ?
O42B_6 C42B_6 C41B_6 108.9(2) . . ?
C43B_6 C42B_6 C41B_6 110.5(3) . . ?
O45B_6 C41B_6 O34B_6 110.5(2) . . ?
O45B_6 C41B_6 C42B_6 111.2(3) . . ?
O34B_6 C41B_6 C42B_6 109.9(2) . . ?
O46B_6 C46B_6 C45B_6 112.7(3) . . ?
O55B_6 C55B_6 C56B_6 105.6(3) . . ?
O55B_6 C55B_6 C54B_6 111.2(3) . . ?
C56B_6 C55B_6 C54B_6 112.7(3) . . ?
O54B_6 C54B_6 C55B_6 109.8(3) . . ?
O54B_6 C54B_6 C53B_6 105.3(3) . . ?
C55B_6 C54B_6 C53B_6 113.0(3) . . ?
O53B_6 C53B_6 O53F_6 16.7(3) . . ?
O53B_6 C53B_6 C52B_6 113.8(3) . . ?
O53F_6 C53B_6 C52B_6 104.1(4) . . ?
O53B_6 C53B_6 C54B_6 112.0(3) . . ?
O53F_6 C53B_6 C54B_6 104.9(4) . . ?
C52B_6 C53B_6 C54B_6 109.4(3) . . ?
O52B_6 C52B_6 C51B_6 108.1(3) . . ?
O52B_6 C52B_6 C53B_6 111.4(3) . . ?
C51B_6 C52B_6 C53B_6 111.6(3) . . ?
O44B_6 C51B_6 O55B_6 111.5(2) . . ?
O44B_6 C51B_6 C52B_6 108.6(3) . . ?
O55B_6 C51B_6 C52B_6 109.7(3) . . ?
O56B_6 C56B_6 C55B_6 111.1(3) . . ?
O65B_6 C65B_6 C66B_6 105.0(2) . . ?
O65B_6 C65B_6 C64B_6 109.3(3) . . ?
C66B_6 C65B_6 C64B_6 114.7(3) . . ?
O64B_6 C64B_6 C63B_6 107.3(2) . . ?
O64B_6 C64B_6 C65B_6 109.2(2) . . ?
C63B_6 C64B_6 C65B_6 110.8(3) . . ?
O63B_6 C63B_6 C62B_6 109.6(3) . . ?
O63B_6 C63B_6 C64B_6 109.7(2) . . ?
C62B_6 C63B_6 C64B_6 109.5(3) . . ?
O62B_6 C62B_6 C63B_6 111.5(3) . . ?
O62B_6 C62B_6 C61B_6 108.2(3) . . ?
C63B_6 C62B_6 C61B_6 109.3(3) . . ?
O65B_6 C61B_6 O54B_6 110.5(3) . . ?
O65B_6 C61B_6 C62B_6 110.6(3) . . ?
O54B_6 C61B_6 C62B_6 107.8(3) . . ?
O66B_6 C66B_6 C65B_6 111.7(3) . . ?
C05C_7 O05C_7 C01C_7 114.6(2) . . ?
C11C_7 O04C_7 C04C_7 116.9(2) . . ?
C11C_7 O15C_7 C15C_7 115.0(2) . . ?
C21C_7 O14C_7 C14C_7 120.0(2) . . ?
C21C_7 O25C_7 C25C_7 113.4(2) . . ?
C31C_7 O24C_7 C24C_7 117.2(2) . . ?
C31C_7 O35C_7 C35C_7 114.7(2) . . ?
C41C_7 O34C_7 C34C_7 117.6(2) . . ?
C41C_7 O45C_7 C45C_7 114.5(2) . . ?
C51C_7 O44C_7 C44C_7 117.8(2) . . ?
C51C_7 O55C_7 C55C_7 112.8(2) . . ?
C61C_7 O54C_7 C54C_7 117.2(2) . . ?
C61C_7 O65C_7 C65C_7 114.0(2) . . ?
C01C_7 O64C_7 C64C_7 117.6(2) . . ?
O05C_7 C05C_7 C06C_7 107.1(2) . . ?
O05C_7 C05C_7 C04C_7 110.2(2) . . ?
C06C_7 C05C_7 C04C_7 113.8(3) . . ?
O04C_7 C04C_7 C03C_7 108.4(2) . . ?
O04C_7 C04C_7 C05C_7 109.9(2) . . ?
C03C_7 C04C_7 C05C_7 110.5(2) . . ?
O03C_7 C03C_7 C04C_7 110.1(2) . . ?
O03C_7 C03C_7 C02C_7 110.6(2) . . ?
C04C_7 C03C_7 C02C_7 107.5(2) . . ?
O02C_7 C02C_7 C01C_7 112.6(2) . . ?
O02C_7 C02C_7 C03C_7 112.1(2) . . ?
C01C_7 C02C_7 C03C_7 110.8(3) . . ?
O64C_7 C01C_7 O05C_7 110.2(2) . . ?
O64C_7 C01C_7 C02C_7 107.6(2) . . ?
O05C_7 C01C_7 C02C_7 111.5(2) . . ?
O06C_7 C06C_7 C05C_7 109.8(3) . . ?
O15C_7 C15C_7 C16C_7 104.2(3) . . ?
O15C_7 C15C_7 C14C_7 112.7(3) . . ?
C16C_7 C15C_7 C14C_7 113.4(3) . . ?
O14C_7 C14C_7 C15C_7 110.1(3) . . ?
O14C_7 C14C_7 C13C_7 107.6(3) . . ?
C15C_7 C14C_7 C13C_7 112.1(3) . . ?
O13C_7 C13C_7 C12C_7 112.0(3) . . ?
O13C_7 C13C_7 C14C_7 106.6(3) . . ?
C12C_7 C13C_7 C14C_7 110.1(3) . . ?
O12C_7 C12C_7 C11C_7 109.4(3) . . ?
O12C_7 C12C_7 C13C_7 112.4(3) . . ?
C11C_7 C12C_7 C13C_7 110.8(3) . . ?
O04C_7 C11C_7 O15C_7 110.6(3) . . ?
O04C_7 C11C_7 C12C_7 108.0(3) . . ?
O15C_7 C11C_7 C12C_7 110.7(3) . . ?
O16C_7 C16C_7 C15C_7 110.6(3) . . ?
O25C_7 C25C_7 C26C_7 107.1(3) . . ?
O25C_7 C25C_7 C24C_7 108.7(2) . . ?
C26C_7 C25C_7 C24C_7 114.1(3) . . ?
O24C_7 C24C_7 C23C_7 108.4(2) . . ?
O24C_7 C24C_7 C25C_7 109.6(2) . . ?
C23C_7 C24C_7 C25C_7 111.4(3) . . ?
O23C_7 C23C_7 C24C_7 106.3(2) . . ?
O23C_7 C23C_7 C22C_7 112.0(2) . . ?
C24C_7 C23C_7 C22C_7 110.4(2) . . ?
O22C_7 C22C_7 C23C_7 111.4(2) . . ?
O22C_7 C22C_7 C21C_7 111.7(3) . . ?
C23C_7 C22C_7 C21C_7 109.7(3) . . ?
O25C_7 C21C_7 O14C_7 111.3(2) . . ?
O25C_7 C21C_7 C22C_7 110.7(3) . . ?
O14C_7 C21C_7 C22C_7 108.5(2) . . ?
O26C_7 C26C_7 C25C_7 109.8(3) . . ?
O35C_7 C35C_7 C36C_7 107.7(3) . . ?
O35C_7 C35C_7 C34C_7 108.5(2) . . ?
C36C_7 C35C_7 C34C_7 112.5(3) . . ?
O34C_7 C34C_7 C33C_7 106.9(2) . . ?
O34C_7 C34C_7 C35C_7 109.5(2) . . ?
C33C_7 C34C_7 C35C_7 110.7(3) . . ?
O33C_7 C33C_7 C34C_7 107.5(2) . . ?
O33C_7 C33C_7 C32C_7 111.6(2) . . ?
C34C_7 C33C_7 C32C_7 109.2(2) . . ?
O32C_7 C32C_7 C31C_7 112.1(2) . . ?
O32C_7 C32C_7 C33C_7 111.4(2) . . ?
C31C_7 C32C_7 C33C_7 111.3(2) . . ?
O24C_7 C31C_7 O35C_7 110.4(2) . . ?
O24C_7 C31C_7 C32C_7 108.5(2) . . ?
O35C_7 C31C_7 C32C_7 111.1(2) . . ?
O36C_7 C36C_7 C35C_7 112.9(3) . . ?
O45C_7 C45C_7 C46C_7 107.0(2) . . ?
O45C_7 C45C_7 C44C_7 108.2(2) . . ?
C46C_7 C45C_7 C44C_7 115.5(3) . . ?
O44C_7 C44C_7 C43C_7 107.3(2) . . ?
O44C_7 C44C_7 C45C_7 110.0(2) . . ?
C43C_7 C44C_7 C45C_7 110.3(2) . . ?
O43C_7 C43C_7 C44C_7 107.2(2) . . ?
O43C_7 C43C_7 C42C_7 112.2(2) . . ?
C44C_7 C43C_7 C42C_7 107.7(2) . . ?
O42C_7 C42C_7 C41C_7 111.7(2) . . ?
O42C_7 C42C_7 C43C_7 111.3(2) . . ?
C41C_7 C42C_7 C43C_7 109.2(2) . . ?
O45C_7 C41C_7 O34C_7 110.7(2) . . ?
O45C_7 C41C_7 C42C_7 110.7(2) . . ?
O34C_7 C41C_7 C42C_7 108.2(2) . . ?
O46C_7 C46C_7 C45C_7 110.4(3) . . ?
O55C_7 C55C_7 C56C_7 105.9(2) . . ?
O55C_7 C55C_7 C54C_7 109.4(2) . . ?
C56C_7 C55C_7 C54C_7 114.9(3) . . ?
O54C_7 C54C_7 C55C_7 108.9(2) . . ?
O54C_7 C54C_7 C53C_7 107.0(2) . . ?
C55C_7 C54C_7 C53C_7 111.2(2) . . ?
O53C_7 C53C_7 C54C_7 107.2(2) . . ?
O53C_7 C53C_7 C52C_7 112.7(2) . . ?
C54C_7 C53C_7 C52C_7 109.2(2) . . ?
O52C_7 C52C_7 C51C_7 111.7(2) . . ?
O52C_7 C52C_7 C53C_7 111.2(2) . . ?
C51C_7 C52C_7 C53C_7 109.2(2) . . ?
O55C_7 C51C_7 O44C_7 111.3(2) . . ?
O55C_7 C51C_7 C52C_7 110.7(2) . . ?
O44C_7 C51C_7 C52C_7 106.8(2) . . ?
O56C_7 C56C_7 C55C_7 112.9(3) . . ?
O65C_7 C65C_7 C66C_7 107.8(3) . . ?
O65C_7 C65C_7 C64C_7 109.7(2) . . ?
C66C_7 C65C_7 C64C_7 113.6(3) . . ?
O64C_7 C64C_7 C63C_7 107.4(2) . . ?
O64C_7 C64C_7 C65C_7 109.2(2) . . ?
C63C_7 C64C_7 C65C_7 111.4(3) . . ?
O63C_7 C63C_7 C64C_7 107.1(2) . . ?
O63C_7 C63C_7 C62C_7 111.2(3) . . ?
C64C_7 C63C_7 C62C_7 109.4(2) . . ?
O62C_7 C62C_7 C63C_7 111.1(2) . . ?
O62C_7 C62C_7 C61C_7 111.0(3) . . ?
C63C_7 C62C_7 C61C_7 109.9(2) . . ?
O65C_7 C61C_7 O54C_7 111.8(2) . . ?
O65C_7 C61C_7 C62C_7 111.4(2) . . ?
O54C_7 C61C_7 C62C_7 105.9(2) . . ?
O66C_7 C66C_7 C65C_7 112.8(3) . . ?
C01D_8 O05D_8 C05D_8 112.3(2) . . ?
C11D_8 O04D_8 C04D_8 117.8(2) . . ?
C11D_8 O15D_8 C15D_8 113.6(2) . . ?
C21D_8 O14D_8 C14D_8 117.6(2) . . ?
C21D_8 O25D_8 C25D_8 113.5(2) . . ?
C24D_8 O24D_8 C31D_8 118.6(2) . . ?
O26D_8 C26D_8 C25D_8 112.0(3) . . ?
C31D_8 O35D_8 C35D_8 113.1(2) . . ?
C41D_8 O34D_8 C34D_8 117.8(2) . . ?
C41D_8 O45D_8 C45D_8 113.3(2) . . ?
C51D_8 O44D_8 C44D_8 117.4(2) . . ?
C51D_8 O54D_8 C55D_8 113.8(2) . . ?
C54D_8 O54D_8 C61D_8 116.8(3) . . ?
C61D_8 O65D_8 C65D_8 113.7(3) . . ?
C01D_8 O64D_8 C64D_8 115.1(3) . . ?
O65D_8 C65D_8 C66D_8 106.8(4) . . ?
O65D_8 C65D_8 C64D_8 110.6(3) . . ?
C66D_8 C65D_8 C64D_8 115.4(4) . . ?
O64D_8 C64D_8 C65D_8 112.5(3) . . ?
O64D_8 C64D_8 C63D_8 106.5(3) . . ?
C65D_8 C64D_8 C63D_8 109.6(4) . . ?
O63D_8 C63D_8 C62D_8 109.0(4) . . ?
O63D_8 C63D_8 C64D_8 110.6(4) . . ?
C62D_8 C63D_8 C64D_8 109.0(4) . . ?
O62D_8 C62D_8 C63D_8 111.7(4) . . ?
O62D_8 C62D_8 C61D_8 109.5(4) . . ?
C63D_8 C62D_8 C61D_8 109.7(4) . . ?
O65D_8 C61D_8 O54D_8 112.6(4) . . ?
O65D_8 C61D_8 C62D_8 109.5(4) . . ?
O54D_8 C61D_8 C62D_8 108.3(4) . . ?
O66D_8 C66D_8 C65D_8 109.6(4) . . ?
C61H_8 O54H_8 C54D_8 118.3(5) . . ?
C65H_8 O65H_8 C61H_8 111.9(5) . . ?
C01D_8 O64H_8 C64H_8 126.7(6) . . ?
O65H_8 C65H_8 C66H_8 115.5(6) . . ?
O65H_8 C65H_8 C64H_8 111.0(5) . . ?
C66H_8 C65H_8 C64H_8 107.2(6) . . ?
O64H_8 C64H_8 C63H_8 112.0(6) . . ?
O64H_8 C64H_8 C65H_8 105.9(5) . . ?
C63H_8 C64H_8 C65H_8 110.9(6) . . ?
O63H_8 C63H_8 C64H_8 110.9(6) . . ?
O63H_8 C63H_8 C62H_8 108.2(5) . . ?
C64H_8 C63H_8 C62H_8 108.2(5) . . ?
O62H_8 C62H_8 C61H_8 109.6(6) . . ?
O62H_8 C62H_8 C63H_8 108.2(6) . . ?
C61H_8 C62H_8 C63H_8 108.7(5) . . ?
O54H_8 C61H_8 O65H_8 110.4(5) . . ?
O54H_8 C61H_8 C62H_8 111.8(6) . . ?
O65H_8 C61H_8 C62H_8 108.7(5) . . ?
O66H_8 C66H_8 C65H_8 109.4(9) . . ?
O05D_8 C05D_8 C06D_8 108.7(3) . . ?
O05D_8 C05D_8 C04D_8 108.5(2) . . ?
C06D_8 C05D_8 C04D_8 114.5(3) . . ?
O04D_8 C04D_8 C03D_8 106.4(2) . . ?
O04D_8 C04D_8 C05D_8 109.9(2) . . ?
C03D_8 C04D_8 C05D_8 110.6(3) . . ?
O03D_8 C03D_8 C04D_8 110.0(2) . . ?
O03D_8 C03D_8 C02D_8 110.8(3) . . ?
C04D_8 C03D_8 C02D_8 109.9(2) . . ?
O02D_8 C02D_8 C01D_8 109.5(2) . . ?
O02D_8 C02D_8 C03D_8 109.4(2) . . ?
C01D_8 C02D_8 C03D_8 109.5(3) . . ?
O64H_8 C01D_8 O05D_8 107.7(3) . . ?
O64H_8 C01D_8 O64D_8 10.5(3) . . ?
O05D_8 C01D_8 O64D_8 112.1(2) . . ?
O64H_8 C01D_8 C02D_8 115.5(3) . . ?
O05D_8 C01D_8 C02D_8 110.2(2) . . ?
O64D_8 C01D_8 C02D_8 105.2(2) . . ?
O06D_8 C06D_8 C05D_8 111.1(3) . . ?
O15D_8 C15D_8 C16D_8 107.1(2) . . ?
O15D_8 C15D_8 C14D_8 109.4(2) . . ?
C16D_8 C15D_8 C14D_8 115.2(3) . . ?
O14D_8 C14D_8 C13D_8 107.5(2) . . ?
O14D_8 C14D_8 C15D_8 110.3(2) . . ?
C13D_8 C14D_8 C15D_8 109.4(2) . . ?
O13D_8 C13D_8 C12D_8 108.3(2) . . ?
O13D_8 C13D_8 C14D_8 110.5(2) . . ?
C12D_8 C13D_8 C14D_8 110.6(3) . . ?
O12D_8 C12D_8 C13D_8 111.9(3) . . ?
O12D_8 C12D_8 C11D_8 111.3(3) . . ?
C13D_8 C12D_8 C11D_8 109.1(3) . . ?
O04D_8 C11D_8 O15D_8 112.4(2) . . ?
O04D_8 C11D_8 C12D_8 107.7(2) . . ?
O15D_8 C11D_8 C12D_8 111.5(3) . . ?
O16D_8 C16D_8 C15D_8 111.5(3) . . ?
O25D_8 C25D_8 C26D_8 106.6(2) . . ?
O25D_8 C25D_8 C24D_8 109.4(2) . . ?
C26D_8 C25D_8 C24D_8 114.2(3) . . ?
O24D_8 C24D_8 C25D_8 110.1(2) . . ?
O24D_8 C24D_8 C23D_8 106.1(2) . . ?
C25D_8 C24D_8 C23D_8 109.7(3) . . ?
O23D_8 C23D_8 C22D_8 108.5(2) . . ?
O23D_8 C23D_8 C24D_8 110.2(2) . . ?
C22D_8 C23D_8 C24D_8 110.9(2) . . ?
O22D_8 C22D_8 C23D_8 110.2(2) . . ?
O22D_8 C22D_8 C21D_8 107.7(2) . . ?
C23D_8 C22D_8 C21D_8 110.3(2) . . ?
O14D_8 C21D_8 O25D_8 110.7(2) . . ?
O14D_8 C21D_8 C22D_8 107.8(2) . . ?
O25D_8 C21D_8 C22D_8 110.3(2) . . ?
O35D_8 C35D_8 C36D_8 109.0(2) . . ?
O35D_8 C35D_8 C34D_8 107.9(2) . . ?
C36D_8 C35D_8 C34D_8 113.9(2) . . ?
O34D_8 C34D_8 C33D_8 106.3(2) . . ?
O34D_8 C34D_8 C35D_8 110.2(2) . . ?
C33D_8 C34D_8 C35D_8 109.9(2) . . ?
O33D_8 C33D_8 C34D_8 110.5(2) . . ?
O33D_8 C33D_8 C32D_8 109.4(2) . . ?
C34D_8 C33D_8 C32D_8 110.1(2) . . ?
O32D_8 C32D_8 C31D_8 109.8(2) . . ?
O32D_8 C32D_8 C33D_8 108.9(2) . . ?
C31D_8 C32D_8 C33D_8 109.4(2) . . ?
O35D_8 C31D_8 O24D_8 110.1(2) . . ?
O35D_8 C31D_8 C32D_8 111.7(2) . . ?
O24D_8 C31D_8 C32D_8 107.3(2) . . ?
O36D_8 C36D_8 C35D_8 112.2(2) . . ?
O45D_8 C45D_8 C44D_8 108.8(2) . . ?
O45D_8 C45D_8 C46D_8 106.8(2) . . ?
C44D_8 C45D_8 C46D_8 114.3(3) . . ?
O44D_8 C44D_8 C45D_8 110.5(2) . . ?
O44D_8 C44D_8 C43D_8 106.8(2) . . ?
C45D_8 C44D_8 C43D_8 110.3(2) . . ?
O43D_8 C43D_8 C42D_8 109.3(2) . . ?
O43D_8 C43D_8 C44D_8 110.3(2) . . ?
C42D_8 C43D_8 C44D_8 110.1(2) . . ?
O42D_8 C42D_8 C41D_8 110.4(2) . . ?
O42D_8 C42D_8 C43D_8 109.9(2) . . ?
C41D_8 C42D_8 C43D_8 109.9(3) . . ?
O34D_8 C41D_8 O45D_8 110.8(2) . . ?
O34D_8 C41D_8 C42D_8 108.7(2) . . ?
O45D_8 C41D_8 C42D_8 111.1(2) . . ?
O46D_8 C46D_8 C45D_8 111.7(3) . . ?
O54D_8 C55D_8 C56D_8 108.2(2) . . ?
O54D_8 C55D_8 C54D_8 110.1(2) . . ?
C56D_8 C55D_8 C54D_8 113.7(3) . . ?
O54D_8 C54D_8 O54H_8 5.7(3) . . ?
O54D_8 C54D_8 C53D_8 106.2(3) . . ?
O54H_8 C54D_8 C53D_8 110.7(3) . . ?
O54D_8 C54D_8 C55D_8 111.0(3) . . ?
O54H_8 C54D_8 C55D_8 105.9(3) . . ?
C53D_8 C54D_8 C55D_8 110.0(3) . . ?
O53D_8 C53D_8 C54D_8 110.1(3) . . ?
O53D_8 C53D_8 C52D_8 109.4(2) . . ?
C54D_8 C53D_8 C52D_8 111.3(2) . . ?
O52D_8 C52D_8 C51D_8 108.4(2) . . ?
O52D_8 C52D_8 C53D_8 108.5(2) . . ?
C51D_8 C52D_8 C53D_8 109.7(2) . . ?
O54D_8 C51D_8 O44D_8 111.1(2) . . ?
O54D_8 C51D_8 C52D_8 110.6(3) . . ?
O44D_8 C51D_8 C52D_8 109.0(2) . . ?
O56D_8 C56D_8 O56H_8 119.5(8) . . ?
O56D_8 C56D_8 C55D_8 111.0(3) . . ?
O56H_8 C56D_8 C55D_8 109.9(7) . . ?
O55W_9 O8W_9 O58W_9 132.965(1) . . ?
O54W_9 O30W_9 O46W_9 138.380(2) 2_665 2_665 ?
O51W_9 O41W_9 O59W_9 43.557(1) . . ?
O30W_9 O46W_9 O21W_9 154.474(2) 2_665 2_665 ?
O30W_9 O46W_9 O54W_9 17.917(1) 2_665 . ?
O21W_9 O46W_9 O54W_9 136.713(1) 2_665 . ?
O59W_9 O51W_9 O41W_9 78.3 . . ?
O30W_9 O54W_9 O46W_9 23.693(2) 2_665 . ?
O30W_9 O54W_9 O59W_9 148.835(3) 2_665 . ?
O46W_9 O54W_9 O59W_9 168.123(1) . . ?
O51W_9 O59W_9 O41W_9 58.1 . . ?
O51W_9 O59W_9 O54W_9 93.665(1) . . ?
O41W_9 O59W_9 O54W_9 112.0 . . ?
C2K_1 C1K_1 C7K_1 106.8(7) . . ?
C2K_1 C1K_1 C6K_1 109.2(7) . . ?
C7K_1 C1K_1 C6K_1 108.9(7) . . ?
C3K_1 C2K_1 C1K_1 112.5(7) . . ?
C2K_1 C3K_1 C4K_1 112.2(7) . . ?
C2K_1 C3K_1 C0K_1 107.8(7) . . ?
C4K_1 C3K_1 C0K_1 105.2(7) . . ?
C5K_1 C4K_1 C3K_1 112.5(7) . . ?
C6K_1 C5K_1 C4K_1 110.2(7) . . ?
C6K_1 C5K_1 C9K_1 99.7(7) . . ?
C4K_1 C5K_1 C9K_1 112.5(7) . . ?
C5K_1 C6K_1 C1K_1 112.0(7) . . ?
C1K_1 C7K_1 C8K_1 110.7(7) . . ?
C9K_1 C8K_1 C7K_1 100.4(7) . . ?
C9K_1 C8K_1 C0K_1 116.0(8) . . ?
C7K_1 C8K_1 C0K_1 109.6(7) . . ?
C8K_1 C9K_1 C5K_1 111.3(7) . . ?
C8K_1 C0K_1 C3K_1 109.9(7) . . ?
C6KA_1 C1KA_1 C7KA_1 101.4(9) . . ?
C6KA_1 C1KA_1 C2KA_1 111.0(10) . . ?
C7KA_1 C1KA_1 C2KA_1 106.1(9) . . ?
C3KA_1 C2KA_1 C1KA_1 110.5(9) . . ?
C4KA_1 C3KA_1 C0KA_1 113.2(10) . . ?
C4KA_1 C3KA_1 C2KA_1 112.9(9) . . ?
C0KA_1 C3KA_1 C2KA_1 104.6(9) . . ?
C3KA_1 C4KA_1 C5KA_1 112.5(9) . . ?
C6KA_1 C5KA_1 C4KA_1 107.1(10) . . ?
C6KA_1 C5KA_1 C9KA_1 114.0(10) . . ?
C4KA_1 C5KA_1 C9KA_1 99.7(9) . . ?
C1KA_1 C6KA_1 C5KA_1 115.1(9) . . ?
C8KA_1 C7KA_1 C1KA_1 116.1(9) . . ?
C7KA_1 C8KA_1 C9KA_1 110.7(9) . . ?
C7KA_1 C8KA_1 C0KA_1 107.4(9) . . ?
C9KA_1 C8KA_1 C0KA_1 106.7(9) . . ?
C8KA_1 C9KA_1 C5KA_1 110.8(9) . . ?
C3KA_1 C0KA_1 C8KA_1 107.2(9) . . ?
C7KB_1 C1KB_1 C2KB_1 111.4(12) . . ?
C7KB_1 C1KB_1 C6KB_1 108.9(10) . . ?
C2KB_1 C1KB_1 C6KB_1 106.9(11) . . ?
C3KB_1 C2KB_1 C1KB_1 112.3(9) . . ?
C0KB_1 C3KB_1 C2KB_1 109.7(12) . . ?
C0KB_1 C3KB_1 C4KB_1 111.5(10) . . ?
C2KB_1 C3KB_1 C4KB_1 104.5(11) . . ?
C5KB_1 C4KB_1 C3KB_1 109.9(10) . . ?
C9KB_1 C5KB_1 C4KB_1 109.1(10) . . ?
C9KB_1 C5KB_1 C6KB_1 109.2(10) . . ?
C4KB_1 C5KB_1 C6KB_1 109.5(11) . . ?
C1KB_1 C6KB_1 C5KB_1 108.3(10) . . ?
C8KB_1 C7KB_1 C1KB_1 109.3(10) . . ?
C9KB_1 C8KB_1 C7KB_1 108.6(11) . . ?
C9KB_1 C8KB_1 C0KB_1 108.1(10) . . ?
C7KB_1 C8KB_1 C0KB_1 111.6(11) . . ?
C8KB_1 C9KB_1 C5KB_1 111.2(10) . . ?
C3KB_1 C0KB_1 C8KB_1 110.1(10) . . ?
C7KC_1 C1KC_1 C6KC_1 112.4(10) . . ?
C7KC_1 C1KC_1 C2KC_1 106.9(11) . . ?
C6KC_1 C1KC_1 C2KC_1 102.9(10) . . ?
C3KC_1 C2KC_1 C1KC_1 113.3(9) . . ?
C2KC_1 C3KC_1 C4KC_1 110.8(11) . . ?
C2KC_1 C3KC_1 C0KC_1 111.0(10) . . ?
C4KC_1 C3KC_1 C0KC_1 103.6(10) . . ?
C3KC_1 C4KC_1 C5KC_1 107.4(9) . . ?
C9KC_1 C5KC_1 C6KC_1 106.3(10) . . ?
C9KC_1 C5KC_1 C4KC_1 114.1(11) . . ?
C6KC_1 C5KC_1 C4KC_1 109.8(10) . . ?
C5KC_1 C6KC_1 C1KC_1 111.5(10) . . ?
C1KC_1 C7KC_1 C8KC_1 111.9(10) . . ?
C9KC_1 C8KC_1 C7KC_1 107.5(10) . . ?
C9KC_1 C8KC_1 C0KC_1 106.0(10) . . ?
C7KC_1 C8KC_1 C0KC_1 109.3(10) . . ?
C5KC_1 C9KC_1 C8KC_1 110.7(10) . . ?
C8KC_1 C0KC_1 C3KC_1 113.0(10) . . ?
C7L_2 C1L_2 C6L_2 105.8(9) . . ?
C7L_2 C1L_2 C2L_2 108.0(9) . . ?
C6L_2 C1L_2 C2L_2 105.6(10) . . ?
C3L_2 C2L_2 C1L_2 111.5(8) . . ?
C2L_2 C3L_2 C4L_2 111.0(10) . . ?
C2L_2 C3L_2 C0L_2 110.1(10) . . ?
C4L_2 C3L_2 C0L_2 102.9(9) . . ?
C3L_2 C4L_2 C5L_2 113.6(9) . . ?
C6L_2 C5L_2 C9L_2 111.4(9) . . ?
C6L_2 C5L_2 C4L_2 106.6(9) . . ?
C9L_2 C5L_2 C4L_2 106.9(9) . . ?
C5L_2 C6L_2 C1L_2 113.8(9) . . ?
C8L_2 C7L_2 C1L_2 117.0(9) . . ?
C7L_2 C8L_2 C9L_2 106.1(9) . . ?
C7L_2 C8L_2 C0L_2 106.5(9) . . ?
C9L_2 C8L_2 C0L_2 110.6(9) . . ?
C5L_2 C9L_2 C8L_2 109.9(9) . . ?
C8L_2 C0L_2 C3L_2 112.2(9) . . ?
C7LA_2 C1LA_2 C2LA_2 115.9(9) . . ?
C7LA_2 C1LA_2 C6LA_2 104.2(10) . . ?
C2LA_2 C1LA_2 C6LA_2 102.0(9) . . ?
C1LA_2 C2LA_2 C3LA_2 114.6(8) . . ?
C4LA_2 C3LA_2 C0LA_2 109.0(9) . . ?
C4LA_2 C3LA_2 C2LA_2 105.9(8) . . ?
C0LA_2 C3LA_2 C2LA_2 105.3(10) . . ?
C3LA_2 C4LA_2 C5LA_2 112.1(9) . . ?
C6LA_2 C5LA_2 C4LA_2 116.4(10) . . ?
C6LA_2 C5LA_2 C9LA_2 111.1(10) . . ?
C4LA_2 C5LA_2 C9LA_2 98.2(8) . . ?
C5LA_2 C6LA_2 C1LA_2 110.3(8) . . ?
C1LA_2 C7LA_2 C8LA_2 112.5(9) . . ?
C0LA_2 C8LA_2 C9LA_2 112.4(9) . . ?
C0LA_2 C8LA_2 C7LA_2 108.1(10) . . ?
C9LA_2 C8LA_2 C7LA_2 103.4(8) . . ?
C8LA_2 C9LA_2 C5LA_2 111.6(9) . . ?
C8LA_2 C0LA_2 C3LA_2 112.1(9) . . ?
C6LB_2 C1LB_2 C7LB_2 119.5(9) . . ?
C6LB_2 C1LB_2 C2LB_2 101.7(9) . . ?
C7LB_2 C1LB_2 C2LB_2 103.1(9) . . ?
C3LB_2 C2LB_2 C1LB_2 111.2(8) . . ?
C2LB_2 C3LB_2 C4LB_2 112.1(9) . . ?
C2LB_2 C3LB_2 C0LB_2 111.5(9) . . ?
C4LB_2 C3LB_2 C0LB_2 100.4(8) . . ?
C5LB_2 C4LB_2 C3LB_2 112.3(9) . . ?
C9LB_2 C5LB_2 C4LB_2 107.2(9) . . ?
C9LB_2 C5LB_2 C6LB_2 105.7(9) . . ?
C4LB_2 C5LB_2 C6LB_2 107.1(8) . . ?
C1LB_2 C6LB_2 C5LB_2 113.6(9) . . ?
C1LB_2 C7LB_2 C8LB_2 110.5(8) . . ?
C9LB_2 C8LB_2 C0LB_2 109.6(9) . . ?
C9LB_2 C8LB_2 C7LB_2 110.3(9) . . ?
C0LB_2 C8LB_2 C7LB_2 102.6(8) . . ?
C8LB_2 C9LB_2 C5LB_2 114.7(9) . . ?
C8LB_2 C0LB_2 C3LB_2 112.2(9) . . ?
C2M_3 C1M_3 C6M_3 104.0(10) . . ?
C2M_3 C1M_3 C7M_3 110.9(10) . . ?
C6M_3 C1M_3 C7M_3 113.7(11) . . ?
C3M_3 C2M_3 C1M_3 110.1(10) . . ?
C2M_3 C3M_3 C0M_3 114.1(11) . . ?
C2M_3 C3M_3 C4M_3 102.6(10) . . ?
C0M_3 C3M_3 C4M_3 113.1(10) . . ?
C5M_3 C4M_3 C3M_3 107.1(10) . . ?
C4M_3 C5M_3 C9M_3 113.7(11) . . ?
C4M_3 C5M_3 C6M_3 107.1(10) . . ?
C9M_3 C5M_3 C6M_3 109.9(12) . . ?
C1M_3 C6M_3 C5M_3 107.4(10) . . ?
C1M_3 C7M_3 C8M_3 110.3(9) . . ?
C0M_3 C8M_3 C7M_3 108.9(10) . . ?
C0M_3 C8M_3 C9M_3 108.1(11) . . ?
C7M_3 C8M_3 C9M_3 107.4(12) . . ?
C5M_3 C9M_3 C8M_3 111.0(9) . . ?
C3M_3 C0M_3 C8M_3 109.8(10) . . ?
C7MA_3 C1MA_3 C6MA_3 112.7(10) . . ?
C7MA_3 C1MA_3 C2MA_3 107.8(10) . . ?
C6MA_3 C1MA_3 C2MA_3 104.1(10) . . ?
C3MA_3 C2MA_3 C1MA_3 111.5(9) . . ?
C2MA_3 C3MA_3 C4MA_3 110.1(10) . . ?
C2MA_3 C3MA_3 C0MA_3 110.9(10) . . ?
C4MA_3 C3MA_3 C0MA_3 103.0(9) . . ?
C3MA_3 C4MA_3 C5MA_3 109.3(9) . . ?
C6MA_3 C5MA_3 C9MA_3 111.7(11) . . ?
C6MA_3 C5MA_3 C4MA_3 109.4(10) . . ?
C9MA_3 C5MA_3 C4MA_3 109.0(10) . . ?
C5MA_3 C6MA_3 C1MA_3 111.4(9) . . ?
C1MA_3 C7MA_3 C8MA_3 111.1(9) . . ?
C0MA_3 C8MA_3 C9MA_3 106.1(10) . . ?
C0MA_3 C8MA_3 C7MA_3 106.2(9) . . ?
C9MA_3 C8MA_3 C7MA_3 112.2(10) . . ?
C5MA_3 C9MA_3 C8MA_3 109.1(9) . . ?
C8MA_3 C0MA_3 C3MA_3 113.7(10) . . ?
C7MB_3 C1MB_3 C6MB_3 111.9(12) . . ?
C7MB_3 C1MB_3 C2MB_3 109.3(11) . . ?
C6MB_3 C1MB_3 C2MB_3 105.5(10) . . ?
C3MB_3 C2MB_3 C1MB_3 110.4(10) . . ?
C2MB_3 C3MB_3 C4MB_3 113.5(10) . . ?
C2MB_3 C3MB_3 C0MB_3 107.0(10) . . ?
C4MB_3 C3MB_3 C0MB_3 105.6(10) . . ?
C3MB_3 C4MB_3 C5MB_3 111.5(10) . . ?
C6MB_3 C5MB_3 C9MB_3 107.4(11) . . ?
C6MB_3 C5MB_3 C4MB_3 111.1(10) . . ?
C9MB_3 C5MB_3 C4MB_3 106.6(10) . . ?
C5MB_3 C6MB_3 C1MB_3 110.6(10) . . ?
C1MB_3 C7MB_3 C8MB_3 109.7(9) . . ?
C0MB_3 C8MB_3 C7MB_3 108.6(11) . . ?
C0MB_3 C8MB_3 C9MB_3 115.8(10) . . ?
C7MB_3 C8MB_3 C9MB_3 103.7(12) . . ?
C5MB_3 C9MB_3 C8MB_3 111.0(10) . . ?
C8MB_3 C0MB_3 C3MB_3 109.2(10) . . ?
C6N_4 C1N_4 C2N_4 115.9(8) . . ?
C6N_4 C1N_4 C7N_4 106.6(9) . . ?
C2N_4 C1N_4 C7N_4 101.1(9) . . ?
C3N_4 C2N_4 C1N_4 111.5(8) . . ?
C4N_4 C3N_4 C2N_4 106.7(9) . . ?
C4N_4 C3N_4 C0N_4 114.5(10) . . ?
C2N_4 C3N_4 C0N_4 106.3(9) . . ?
C3N_4 C4N_4 C5N_4 112.0(9) . . ?
C9N_4 C5N_4 C4N_4 104.5(9) . . ?
C9N_4 C5N_4 C6N_4 111.7(9) . . ?
C4N_4 C5N_4 C6N_4 104.7(9) . . ?
C1N_4 C6N_4 C5N_4 111.2(9) . . ?
C8N_4 C7N_4 C1N_4 113.3(8) . . ?
C7N_4 C8N_4 C0N_4 109.8(9) . . ?
C7N_4 C8N_4 C9N_4 113.6(9) . . ?
C0N_4 C8N_4 C9N_4 100.2(9) . . ?
C5N_4 C9N_4 C8N_4 114.1(9) . . ?
C8N_4 C0N_4 C3N_4 108.3(8) . . ?
C7NA_4 C1NA_4 C2NA_4 109.2(9) . . ?
C7NA_4 C1NA_4 C6NA_4 108.6(10) . . ?
C2NA_4 C1NA_4 C6NA_4 106.5(9) . . ?
C3NA_4 C2NA_4 C1NA_4 109.7(9) . . ?
C4NA_4 C3NA_4 C2NA_4 103.8(10) . . ?
C4NA_4 C3NA_4 C0NA_4 110.2(10) . . ?
C2NA_4 C3NA_4 C0NA_4 113.9(9) . . ?
C3NA_4 C4NA_4 C5NA_4 109.5(9) . . ?
C6NA_4 C5NA_4 C4NA_4 110.0(10) . . ?
C6NA_4 C5NA_4 C9NA_4 105.6(9) . . ?
C4NA_4 C5NA_4 C9NA_4 112.1(10) . . ?
C5NA_4 C6NA_4 C1NA_4 110.5(9) . . ?
C1NA_4 C7NA_4 C8NA_4 113.8(10) . . ?
C9NA_4 C8NA_4 C0NA_4 107.4(9) . . ?
C9NA_4 C8NA_4 C7NA_4 110.4(10) . . ?
C0NA_4 C8NA_4 C7NA_4 104.0(9) . . ?
C8NA_4 C9NA_4 C5NA_4 111.7(9) . . ?
C8NA_4 C0NA_4 C3NA_4 111.8(9) . . ?
C2NB_4 C1NB_4 C7NB_4 113.8(9) . . ?
C2NB_4 C1NB_4 C6NB_4 107.9(9) . . ?
C7NB_4 C1NB_4 C6NB_4 102.8(9) . . ?
C1NB_4 C2NB_4 C3NB_4 110.8(9) . . ?
C4NB_4 C3NB_4 C2NB_4 109.4(9) . . ?
C4NB_4 C3NB_4 C0NB_4 110.4(10) . . ?
C2NB_4 C3NB_4 C0NB_4 105.2(9) . . ?
C3NB_4 C4NB_4 C5NB_4 113.7(9) . . ?
C6NB_4 C5NB_4 C4NB_4 113.1(9) . . ?
C6NB_4 C5NB_4 C9NB_4 108.3(9) . . ?
C4NB_4 C5NB_4 C9NB_4 102.1(10) . . ?
C5NB_4 C6NB_4 C1NB_4 111.7(9) . . ?
C8NB_4 C7NB_4 C1NB_4 110.7(9) . . ?
C9NB_4 C8NB_4 C7NB_4 106.1(9) . . ?
C9NB_4 C8NB_4 C0NB_4 116.3(10) . . ?
C7NB_4 C8NB_4 C0NB_4 106.6(9) . . ?
C8NB_4 C9NB_4 C5NB_4 110.5(9) . . ?
C8NB_4 C0NB_4 C3NB_4 108.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.076

