#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212138
loop_
_publ_author_name
'Enright, Gary D.'
'Udachin, Konstantin A.'
'Ripmeester, John A.'
_publ_section_title
;
 Complex packing motifs templated by a pseudo-spherical guest: the
 structure of β-cyclodextrin--adamantane inclusion compounds
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1450
_journal_paper_doi               10.1039/b920581k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '6(C42H70O35), 7(C10H16), 71.2(H2O)'
_chemical_formula_sum            'C318.5 H634.5 O281.2'
_chemical_formula_weight         8963.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.170(3)
_cell_angle_beta                 102.112(2)
_cell_angle_gamma                98.015(2)
_cell_formula_units_Z            1
_cell_length_a                   15.4573(8)
_cell_length_b                   20.2952(10)
_cell_length_c                   35.9970(17)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.62
_cell_volume                     10639.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            130467
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4795
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6724
_refine_ls_number_reflns         43474
_refine_ls_number_restraints     4526
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1204P)²+9.0017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                25582
_reflns_number_total             43474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920581k.txt
_cod_data_source_block           compound2
_cod_original_formula_sum        'C318.50 H634.50 O281.20'
_cod_database_code               7212138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
