# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kj-ra
_audit_block_doi                 10.5517/ccdc.csd.cc2783xk
_database_code_depnum_ccdc_archive 'CCDC 2063388'
loop_
_audit_author_name
_audit_author_address
'Rafal Dolot'
;Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;N6-Benzoyl-2'-O-tert-butyldimethylsilyl-3'-O-(2-thio-4,4-pentamethylene-1,3,2-oxathiaphospholane)-adenosine
;
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H42 N5 O6 P S2 Si, H2 O'
_chemical_formula_sum            'C30 H44 N5 O7 P S2 Si'
_chemical_compound_source        synthetic
_chemical_properties_physical    moisture-sensitive
_chemical_formula_weight         709.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_exptl_crystal_recrystallization_method 'ethyl acetate 80%, methanol 20% (v/v)'
_chemical_melting_point          ?
_exptl_crystal_description       'transparent plates'
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.00(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   7.02449(6)
_cell_length_b                   39.0527(2)
_cell_length_c                   25.57042(18)
_cell_angle_alpha                90
_cell_angle_beta                 89.9888(7)
_cell_angle_gamma                90
_cell_volume                     7014.61(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7670
_cell_measurement_theta_min      4.8070
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0580
0 1 -1 0.0308
0 -1 -2 0.0010
1 2 0 0.0330
-1 2 1 0.0518
1 0 1 0.0402
0 1 2 0.0198
0 -21 -10 0.0202
-1 -1 -1 0.0312
0 1 0 0.0477

_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            226823
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.431
_diffrn_reflns_theta_min         2.263
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    146.00 172.00   0.50    1.00    --  105.75  61.00 120.00   52
  2  ω    153.00 178.00   0.50    1.00    --  105.75  61.00  90.00   50
  3  ω    148.00 173.00   0.50    1.00    --  105.75  61.00  30.00   50
  4  ω    141.00 178.00   0.50    1.00    --  105.75  77.00   0.00   74
  5  ω    153.00 178.00   0.50    1.00    --  105.75  61.00 -60.00   50
  6  ω    135.00 164.00   0.50    1.00    --  105.75  64.00-102.88   58
  7  ω    142.00 173.00   0.50    1.00    --  105.75  45.00 -60.00   62
  8  ω    132.00 164.00   0.50    1.00    --  105.75 141.00 -10.00   64
  9  ω    153.00 178.00   0.50    1.00    --  105.75 125.00  60.00   50
 10  ω    119.00 145.00   0.50    1.00    --  105.75 129.00 177.00   52
 11  ω     88.00 114.00   0.50    0.50    --   48.80  57.00 150.00   52
 12  ω     92.00 120.00   0.50    0.50    --   48.80  57.00 120.00   56
 13  ω     92.00 120.00   0.50    0.50    --   48.80  37.00 120.00   56
 14  ω    102.00 158.00   0.50    1.00    --  105.75  45.00  60.00  112
 15  ω    101.00 137.00   0.50    1.00    --  105.75 125.00  60.00   72
 16  ω     97.00 124.00   0.50    1.00    --  105.75  77.00   0.00   54
 17  ω     93.00 172.00   0.50    1.00    --  105.75  61.00  60.00  158
 18  ω     92.00 132.00   0.50    1.00    --  105.75  64.00-102.88   80
 19  ω    103.00 145.00   0.50    1.00    --  105.75  45.00-120.00   84
 20  ω    153.00 178.00   0.50    1.00    --  105.75  61.00-180.00   50
 21  ω    142.00 168.00   0.50    1.00    --  105.75  45.00-180.00   52
 22  ω    100.00 131.00   0.50    1.00    --  105.75  45.00-180.00   62
 23  ω     93.00 137.00   0.50    1.00    --  105.75  61.00-180.00   88
 24  ω     94.00 119.00   0.50    1.00    --  105.75  61.00-150.00   50
 25  ω     95.00 176.00   0.50    1.00    --  105.75  61.00 -90.00  162
 26  ω     93.00 177.00   0.50    1.00    --  105.75  61.00 -30.00  168
 27  ω     94.00 119.00   0.50    1.00    --  105.75  61.00 120.00   50
 28  ω     98.00 177.00   0.50    1.00    --  105.75  45.00 150.00  158
 29  ω     95.00 154.00   0.50    1.00    --  105.75  61.00 150.00  118
 30  ω     93.00 141.00   0.50    1.00    --  105.75  61.00  90.00   96
 31  ω     94.00 120.00   0.50    1.00    --  105.75  61.00  30.00   52
 32  ω     94.00 164.00   0.50    1.00    --  105.75  61.00   0.00  140
 33  ω     96.00 139.00   0.50    1.00    --  105.75  61.00-120.00   86
 34  ω     99.00 131.00   0.50    1.00    --  105.75  45.00 -60.00   64
 35  ω     93.00 142.00   0.50    1.00    --  105.75  61.00 -60.00   98
 36  ω     44.00  73.00   0.50    0.50    --   48.80  37.00   0.00   58
 37  ω     45.00 114.00   0.50    0.50    --   48.80  19.00 -60.00  138
 38  ω     45.00 119.00   0.50    0.50    --   48.80  37.00-180.00  148
 39  ω     37.00  68.00   0.50    0.50    --   48.80  58.00-105.21   62
 40  ω     37.00 119.00   0.50    0.50    --   48.80  57.00-150.00  164
 41  ω     37.00  65.00   0.50    0.50    --   48.80  57.00   0.00   56
 42  ω     38.00  68.00   0.50    0.50    --   48.80  57.00  30.00   60
 43  ω     43.00  81.00   0.50    0.50    --   48.80  37.00  60.00   76
 44  ω     37.00  65.00   0.50    0.50    --   48.80  57.00 120.00   56
 45  ω     38.00  65.00   0.50    0.50    --   48.80  57.00 150.00   54
 46  ω     43.00  70.00   0.50    0.50    --   48.80  37.00 120.00   54
 47  ω     37.00  62.00   0.50    0.50    --   48.80  57.00  60.00   50
 48  ω     37.00  68.00   0.50    0.50    --   48.80  57.00  90.00   62
 49  ω     37.00  63.00   0.50    0.50    --   48.80  57.00 -45.22   52
 50  ω     37.00  63.00   0.50    0.50    --   48.80  58.00 -74.77   52
 51  ω     37.00  63.00   0.50    0.50    --   48.80  57.00 -30.00   52
 52  ω     36.00  71.00   0.50    1.00    --  105.75 -61.00 -60.00   70
 53  ω     34.00 108.00   0.50    1.00    --  105.75-109.00  18.84  148
 54  ω     89.00 114.00   0.50    1.00    --  105.75-129.00 103.00   50
 55  ω     38.00  92.00   0.50    0.50    --   48.80-129.00 103.00  108
 56  ω     38.00  78.00   0.50    1.00    --  105.75-129.00 103.00   80
 57  ω     34.00 111.00   0.50    1.00    --  105.75-125.00 120.00  154
 58  ω     35.00 101.00   0.50    1.00    --  105.75-125.00  60.00  132
 59  ω     45.00 100.00   0.50    0.50    --   48.80-141.00 -68.00  110
 60  ω     49.00  74.00   0.50    1.00    --  105.75-141.00 -68.00   50
 61  ω     99.00 124.00   0.50    1.00    --  105.75-141.00 -68.00   50
 62  ω     69.00  99.00   0.50    1.00    --  105.75 -94.00-180.00   60
 63  ω     34.00  85.00   0.50    1.00    --  105.75 -77.00-180.00  102
 64  ω     35.00 101.00   0.50    1.00    --  105.75 -77.00 -90.00  132
 65  ω     34.00  66.00   0.50    1.00    --  105.75 -94.00-180.00   64
 66  ω     39.00  94.00   0.50    1.00    --  105.75 -94.00 -90.00  110
 67  ω     36.00  74.00   0.50    1.00    --  105.75 -77.00  90.00   76
 68  ω     35.00  92.00   0.50    1.00    --  105.75 -77.00 120.00  114
 69  ω    -65.00 -40.00   0.50    0.50    --  -51.80 -57.00  60.00   50
 70  ω    -72.00 -40.00   0.50    0.50    --  -51.80 -57.00  90.00   64
 71  ω    -72.00 -40.00   0.50    0.50    --  -51.80 -57.00 150.00   64
 72  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00 137.58   50
 73  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00 144.54   50
 74  ω    -99.00 -73.00   0.50    1.00    --  -84.25 -55.00 126.19   52
 75  ω    -99.00 -74.00   0.50    1.00    --  -84.25 -52.00 167.15   50
 76  ω   -100.00 -75.00   0.50    1.00    --  -84.25 -53.00 157.43   50
 77  ω    -99.00 -73.00   0.50    1.00    --  -84.25 -54.00 115.28   52
 78  ω    -98.00 -72.00   0.50    1.00    --  -84.25 -59.00  86.90   52
 79  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00  24.15   50
 80  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  -0.50   50
 81  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00   7.21   50
 82  ω    -98.00 -72.00   0.50    1.00    --  -84.25 -58.00 -19.04   52
 83  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00 -70.87   50
 84  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-124.44   50
 85  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-166.51   50
 86  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00-119.67   50
 87  ω    -98.00 -72.00   0.50    1.00    --  -84.25 -57.00 -92.88   52
 88  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00 -46.73   50
 89  ω    -98.00 -73.00   0.50    1.00    --  -84.25 -56.00 -13.17   50
 90  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00  35.67   50
 91  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  68.02   50
 92  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  91.80   50
 93  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00  48.20   50
 94  ω   -101.00 -72.00   0.50    1.00    --  -84.25 -59.00  79.39   58
 95  ω   -110.00 -85.00   0.50    0.50    --  -51.80 -57.00 150.00   50
 96  ω   -117.00 -91.00   0.50    0.50    --  -51.80 -57.00  90.00   52
 97  ω   -119.00 -94.00   0.50    0.50    --  -51.80 -57.00  60.00   50
 98  ω   -113.00 -51.00   0.50    0.50    --  -51.80 -19.00   0.00  124
 99  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-103.73   50
100  ω    -98.00 -73.00   0.50    1.00    --  -84.25 -59.00 -53.79   50
101  ω    -99.00 -74.00   0.50    1.00    --  -84.25 -57.00 -83.05   50
102  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-140.93   50
103  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00-163.09   50
104  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00-175.59   50
105  ω    -65.00 -40.00   0.50    0.50    --  -51.80 -57.00-180.00   50
106  ω   -101.00 -75.00   0.50    0.50    --  -51.80 -57.00-180.00   52
107  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-149.76   50
108  ω   -113.00 -51.00   0.50    0.50    --  -51.80 -19.00 -60.00  124
109  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00 -38.94   50
110  ω    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00  11.90   50
111  ω   -121.00 -96.00   0.50    0.50    --  -51.80-129.00 103.00   50
112  ω   -138.00-113.00   0.50    1.00    --  -84.25-129.00 103.00   50
113  ω   -123.00 -98.00   0.50    0.50    --  -51.80 -77.00 150.00   50
114  ω   -155.00-130.00   0.50    1.00    --  -84.25 -54.00 115.28   50
115  ω   -148.00-122.00   0.50    1.00    --  -84.25 -58.00  24.15   52
116  ω   -152.00-126.00   0.50    1.00    --  -84.25 -59.00  -0.50   52
117  ω   -156.00-131.00   0.50    1.00    --  -84.25 -57.00  11.90   50
118  ω   -117.00 -92.00   0.50    0.50    --  -51.80-141.00 -68.00   50
119  ω   -135.00-109.00   0.50    1.00    --  -84.25-141.00 -68.00   52
120  ω   -149.00-123.00   0.50    1.00    --  -84.25 -58.00-175.59   52
121  ω    -94.00 -21.00   0.50    0.50    --  -51.80 141.00 -10.00  146
122  ω    -73.00 -46.00   0.50    0.50    --  -51.80 129.00 177.00   54
123  ω    -76.00 -51.00   0.50    1.00    --  -84.25 129.00 177.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                27039
_reflns_number_total             29194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 11776 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1811
_refine_ls_number_reflns         29194
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+1.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6140(13)
 0.3860(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
3. Restrained distances
 H4WA-H6D
 2.2 with sigma of 0.05
 H6C-H3WA
 2.2 with sigma of 0.05
 H6B-H2WA
 2.2 with sigma of 0.03
 H2WA-N7B
 1.9 with sigma of 0.03
 H4WA-N7D
 1.9 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.1A with sigma of 0.02 and sigma
for terminal atoms of 0.02 within 1.1A
Uanis(C28Y) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 Si1A, O2'A, C25A, C24A, C26A, C29A, C27A, C24Z, Si1Z, C28A, C26Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1B, O2'B, C24B, C25B, C27B, C26B, C28B, C28Y, C29Y, C29B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1D, O2'D, C24X, C26D, C25D, C25X, C29D, C27D, Si1X, C26X, C28D, C28X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1C, O2'C, C24C, C28C, C29C, C26C, C25C, C27C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(H25J)=Sof(H25K)=Sof(H25L)=Sof(C25X)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(H29J)=Sof(H29K)=Sof(H29L)=Sof(H27J)=
 Sof(H27K)=Sof(H27L)=Sof(C24Z)=Sof(H24J)=Sof(H24K)=Sof(H24L)=Sof(Si1Z)=
 Sof(Si1X)=Sof(C26Z)=Sof(C26X)=Sof(C28X)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C27X)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C29X)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C28Z)=Sof(H28J)=Sof(H28K)=Sof(H28L)=1-FVAR(1)
 Sof(Si1D)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(Si1A)=Sof(C26D)=Sof(H25G)=
 Sof(H25H)=Sof(H25I)=Sof(C24A)=Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C25D)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(C29D)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C27D)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(H29G)=Sof(H29H)=
 Sof(H29I)=Sof(H27G)=Sof(H27H)=Sof(H27I)=Sof(C28A)=Sof(H28G)=Sof(H28H)=
 Sof(H28I)=Sof(C28D)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C28Y)=Sof(H28P)=Sof(H28Q)=Sof(H28R)=Sof(C29Y)=Sof(H29P)=Sof(H29Q)=
 Sof(H29R)=1-FVAR(2)
 Sof(C29B)=Sof(H29M)=Sof(H29N)=Sof(H29O)=Sof(C28B)=Sof(H28M)=Sof(H28N)=
 Sof(H28O)=FVAR(2)
7.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
7.b Ternary CH refined with riding coordinates:
 C2'B(H2'B), C3'B(H3'B), C4'B(H4'B), C4'A(H4'A), C4'C(H4'C), C3'C(H3'C),
 C1'A(H1'A), C3'A(H3'A), C2'D(H2'D), C5'B(H5'H), C3'D(H3'D), C4'D(H4'D),
 C1'C(H1'C), C2'A(H2'A), C1'D(H1'D), C2'C(H2'C)
7.c Secondary CH2 refined with riding coordinates:
 C23C(H23G,H23H), C17C(H17G,H17H), C6'B(H6'A,H6'B), C20B(H20E,H20F), C23B(H23E,
 H23F), C19B(H19E,H19F), C21C(H21G,H21H), C21B(H21E,H21F), C5'C(H5'J,H5'K),
 C19A(H19C,H19D), C5'A(H5'E,H5'F), C21D(H21A,H21B), C17A(H17C,H17D), C20C(H20G,
 H20H), C19C(H19G,H19H), C17D(H17A,H17B), C22B(H22E,H22F), C23A(H23C,H23D),
 C20D(H20A,H20B), C5'D(H5'A,H5'B), C22D(H22A,H22B), C19D(H19A,H19B), C22C(H22G,
 H22H), C23D(H23A,H23B), C17B(H17E,H17F), C20A(H20C,H20D), C22A(H22C,H22D),
 C21A(H21C,H21D)
7.d Me refined with riding coordinates:
 C27A(H27G,H27H,H27I), C27A(H27J,H27K,H27L)
7.e Aromatic/amide H refined with riding coordinates:
 N6C(H6C), N6A(H6A), N6B(H6B), N6D(H6D), C14B(H14B), C15C(H15C), C16C(H16C),
 C8D(H8D), C2D(H2D), C12C(H12C), C16B(H16B), C8B(H8B), C2A(H2A), C8A(H8A),
 C16A(H16A), C8C(H8C), C12D(H12D), C2B(H2B), C16D(H16D), C14D(H14D), C12B(H12B),
  C14A(H14A), C14C(H14C), C13A(H13A), C12A(H12A), C13D(H13D), C13B(H13B),
 C13C(H13C), C15B(H15B), C15D(H15D), C15A(H15A), C2C(H2C)
7.f Idealised Me refined as rotating group:
 C24X(H24D,H24E,H24F), C24X(H24A,H24B,H24C), C24C(H24P,H24Q,H24R), C24B(H24M,
 H24N,H24O), C25B(H25M,H25N,H25O), C28C(H28S,H28T,H28U), C29C(H29S,H29T,H29U),
 C27B(H27M,H27N,H27O), C29B(H29M,H29N,H29O), C25C(H25P,H25Q,H25R), C25A(H25G,
 H25H,H25I), C25A(H25J,H25K,H25L), C24A(H24G,H24H,H24I), C28B(H28M,H28N,H28O),
 C25D(H25A,H25B,H25C), C27C(H27P,H27Q,H27R), C25X(H25D,H25E,H25F), C29D(H29A,
 H29B,H29C), C27D(H27A,H27B,H27C), C29A(H29G,H29H,H29I), C29A(H29J,H29K,H29L),
 C24Z(H24J,H24K,H24L), C28A(H28G,H28H,H28I), C28D(H28A,H28B,H28C), C28X(H28D,
 H28E,H28F), C28Y(H28P,H28Q,H28R), C29Y(H29P,H29Q,H29R), C27X(H27D,H27E,H27F),
 C29X(H29D,H29E,H29F), C28Z(H28J,H28K,H28L)
7.g Idealised tetrahedral OH refined as rotating group:
 O5'C(H5'I), O5'A(H5'C), O5'D(H5'D), O5'B(H5'G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1D P 0.4698(3) 0.69822(4) 0.22953(8) 0.0293(4) Uani 1 1 d . . . . .
P1A P 0.4901(3) 0.30970(4) 0.01787(7) 0.0265(4) Uani 1 1 d . . . . .
P1C P 0.4747(3) 0.29967(4) 0.51480(7) 0.0286(4) Uani 1 1 d . . . . .
S2C S 0.1795(3) 0.30109(4) 0.50978(7) 0.0333(4) Uani 1 1 d . . . . .
S2A S 0.1959(3) 0.31010(5) 0.00961(7) 0.0334(4) Uani 1 1 d . . . . .
S2B S 0.1727(3) 0.68893(4) 0.73726(7) 0.0313(4) Uani 1 1 d . . . . .
P1B P 0.4677(3) 0.69241(4) 0.73313(7) 0.0271(4) Uani 1 1 d . . . . .
S1A S 0.6508(3) 0.29708(5) -0.03909(8) 0.0416(5) Uani 1 1 d . . . . .
S1D S 0.6251(4) 0.70724(6) 0.28935(9) 0.0486(6) Uani 1 1 d . . . . .
S1C S 0.6317(4) 0.29076(5) 0.45537(9) 0.0473(6) Uani 1 1 d . . . . .
S2D S 0.1754(3) 0.69712(6) 0.23417(8) 0.0420(5) Uani 1 1 d . . . . .
S1B S 0.6165(3) 0.70312(5) 0.79369(9) 0.0426(5) Uani 1 1 d . . . . .
Si1B Si 0.3868(4) 0.60669(5) 0.83998(7) 0.0376(5) Uani 1 1 d . . . . .
Si1C Si 0.5226(6) 0.39160(8) 0.41017(10) 0.0635(8) Uani 1 1 d . . . . .
Si1D Si 0.5247(9) 0.60799(13) 0.33625(17) 0.0448(14) Uani 0.493(7) 1 d . U P A
1
O1'B O 0.6332(7) 0.59237(11) 0.65421(17) 0.0220(9) Uani 1 1 d . . . . .
O10C O 0.7968(7) 0.59366(12) 0.5406(2) 0.0295(11) Uani 1 1 d . . . . .
O1'C O 0.6234(8) 0.39617(12) 0.60677(19) 0.0290(10) Uani 1 1 d . . . . .
O1'A O 0.6462(7) 0.41076(10) 0.09302(17) 0.0231(9) Uani 1 1 d . . . . .
O5'C O 0.9908(9) 0.40606(12) 0.5637(2) 0.0379(13) Uani 1 1 d . . . . .
H5'I H 0.900215 0.420084 0.565005 0.057 Uiso 1 1 calc R U . . .
O2'B O 0.4061(8) 0.61093(13) 0.77549(19) 0.0339(12) Uani 1 1 d . . . . .
N6C N 0.5307(9) 0.55987(13) 0.5521(2) 0.0228(11) Uani 1 1 d . . . . .
H6C H 0.406333 0.559763 0.547821 0.027 Uiso 1 1 calc DR U . . .
O3'A O 0.5340(8) 0.34602(11) 0.04288(19) 0.0275(10) Uani 1 1 d . . . . .
O10B O 0.8012(8) 0.39753(12) 0.7222(2) 0.0329(11) Uani 1 1 d . . . . .
O3'B O 0.5283(8) 0.65868(12) 0.7036(2) 0.0294(11) Uani 1 1 d . . . . .
O5'A O 1.0441(7) 0.41549(13) 0.11020(19) 0.0306(11) Uani 1 1 d . . . . .
H5'C H 0.968130 0.430423 0.121311 0.046 Uiso 1 1 calc R U . . .
N6A N 0.5389(8) 0.57311(14) 0.0299(2) 0.0237(11) Uani 1 1 d . . . . .
H6A H 0.416121 0.573999 0.036543 0.028 Uiso 1 1 calc R U . . .
O3'C O 0.5182(8) 0.33446(12) 0.5459(2) 0.0350(12) Uani 1 1 d . . . . .
O1W O 0.1359(8) 0.56759(13) 0.0607(2) 0.0382(12) Uani 1 1 d G . . . .
H1WA H 0.154972 0.545555 0.061127 0.057 Uiso 1 1 d G U . . .
H1WB H 0.025304 0.570022 0.045840 0.057 Uiso 1 1 d G U . . .
N7B N 0.3277(8) 0.49702(13) 0.6852(2) 0.0217(11) Uani 1 1 d D . . . .
O2'A O 0.4340(8) 0.39484(12) -0.03088(18) 0.0323(12) Uani 1 1 d . . . . .
O4B O 0.4795(8) 0.72136(13) 0.6892(2) 0.0349(12) Uani 1 1 d . . . . .
N9B N 0.4723(9) 0.54808(13) 0.6959(2) 0.0229(11) Uani 1 1 d . . . . .
O4C O 0.4912(9) 0.27005(13) 0.5574(2) 0.0369(12) Uani 1 1 d . . . . .
N7A N 0.3360(9) 0.50602(14) 0.0622(2) 0.0281(12) Uani 1 1 d . . . . .
O4A O 0.5014(9) 0.28347(13) 0.0653(2) 0.0352(12) Uani 1 1 d . . . . .
O3'D O 0.5172(8) 0.66388(12) 0.1999(2) 0.0325(12) Uani 1 1 d . . . . .
N6B N 0.5329(8) 0.43072(13) 0.7149(2) 0.0208(11) Uani 1 1 d . . . . .
H6B H 0.409438 0.429750 0.709330 0.025 Uiso 1 1 calc DR U . . .
O1'D O 0.6278(8) 0.60298(11) 0.13715(19) 0.0310(11) Uani 1 1 d . . . . .
O4D O 0.4862(10) 0.72786(14) 0.1862(3) 0.0454(15) Uani 1 1 d . . . . .
N1D N 0.8076(9) 0.47091(12) 0.1632(2) 0.0243(11) Uani 1 1 d . . . . .
O10D O 0.8155(8) 0.40626(12) 0.2077(2) 0.0305(10) Uani 1 1 d . . . . .
N1C N 0.7933(8) 0.52843(13) 0.5854(2) 0.0236(11) Uani 1 1 d . . . . .
C5B C 0.5093(10) 0.49203(14) 0.7052(2) 0.0183(12) Uani 1 1 d . . . . .
O2'D O 0.4885(11) 0.61017(15) 0.2710(2) 0.0505(16) Uani 1 1 d . . . . .
N7C N 0.3304(10) 0.49154(14) 0.5442(2) 0.0286(12) Uani 1 1 d . . . . .
O10A O 0.8053(8) 0.60627(12) 0.0224(2) 0.0366(12) Uani 1 1 d . . . . .
N3C N 0.7932(9) 0.46632(13) 0.5890(2) 0.0261(11) Uani 1 1 d . . . . .
N9A N 0.4819(9) 0.45498(13) 0.0521(2) 0.0240(12) Uani 1 1 d . . . . .
C4A C 0.6114(10) 0.48005(15) 0.0347(2) 0.0209(12) Uani 1 1 d . . . . .
O2W O 0.1293(8) 0.43590(12) 0.6823(3) 0.0407(13) Uani 1 1 d G . . . .
H2WA H 0.156949 0.457437 0.686629 0.061 Uiso 1 1 d DG U . . .
H2WB H 0.017978 0.433484 0.696711 0.061 Uiso 1 1 d G U . . .
N7D N 0.3420(9) 0.50672(14) 0.2021(2) 0.0289(13) Uani 1 1 d D . . . .
N1A N 0.7932(9) 0.53738(14) 0.0077(2) 0.0298(12) Uani 1 1 d . . . . .
O5'D O 0.9996(9) 0.59394(14) 0.1785(3) 0.0482(16) Uani 1 1 d . . . . .
H5'D H 0.997082 0.575879 0.160690 0.072 Uiso 1 1 calc R U . . .
O5'B O 1.0225(7) 0.58432(12) 0.63981(19) 0.0301(10) Uani 1 1 d . . . . .
H5'G H 0.931254 0.580545 0.619375 0.045 Uiso 1 1 calc R U . . .
N9D N 0.4919(9) 0.55622(13) 0.1812(2) 0.0258(12) Uani 1 1 d . . . . .
N3B N 0.7756(8) 0.52810(14) 0.7309(2) 0.0238(11) Uani 1 1 d . . . . .
C2'B C 0.4921(10) 0.58530(15) 0.6926(2) 0.0181(12) Uani 1 1 d . . . . .
H2'B H 0.368165 0.595675 0.681745 0.022 Uiso 1 1 calc R U . . .
O2'C O 0.4749(10) 0.38702(15) 0.4742(2) 0.0411(14) Uani 1 1 d . . . . .
N1B N 0.7890(9) 0.46651(13) 0.7379(2) 0.0268(12) Uani 1 1 d . . . . .
C4D C 0.6233(11) 0.53050(16) 0.1730(2) 0.0261(14) Uani 1 1 d . . . . .
C3'B C 0.5618(10) 0.60240(17) 0.7430(2) 0.0225(13) Uani 1 1 d . . . . .
H3'B H 0.652508 0.587047 0.761925 0.027 Uiso 1 1 calc R U . . .
N3D N 0.8041(9) 0.53239(13) 0.1562(2) 0.0268(12) Uani 1 1 d . . . . .
N6D N 0.5469(9) 0.43896(13) 0.1979(2) 0.0225(11) Uani 1 1 d . . . . .
H6D H 0.422915 0.438880 0.202749 0.027 Uiso 1 1 calc DR U . . .
O3W O 0.1401(9) 0.55497(15) 0.5124(2) 0.0459(14) Uani 1 1 d G . . . .
H3WA H 0.094766 0.562550 0.538375 0.069 Uiso 1 1 d DG U . . .
H3WB H 0.123265 0.534396 0.521944 0.069 Uiso 1 1 d G U . . .
N3A N 0.7866(9) 0.47541(14) 0.0163(2) 0.0287(12) Uani 1 1 d . . . . .
C6B C 0.6118(10) 0.46254(16) 0.7189(2) 0.0221(13) Uani 1 1 d . . . . .
C10C C 0.6246(10) 0.59078(17) 0.5441(2) 0.0246(14) Uani 1 1 d . . . . .
C5C C 0.5174(10) 0.49854(16) 0.5603(2) 0.0220(13) Uani 1 1 d . . . . .
C11C C 0.4983(11) 0.62132(16) 0.5383(3) 0.0272(14) Uani 1 1 d . . . . .
C6D C 0.6316(10) 0.46943(15) 0.1824(2) 0.0247(13) Uani 1 1 d . . . . .
C23C C -0.0201(13) 0.27951(19) 0.5968(3) 0.0358(17) Uani 1 1 d . . . . .
H23G H -0.131717 0.284093 0.574240 0.043 Uiso 1 1 calc R U . . .
H23H H 0.012090 0.300973 0.615435 0.043 Uiso 1 1 calc R U . . .
O4W O 0.1582(10) 0.44431(14) 0.2372(2) 0.0464(14) Uani 1 1 d G . . . .
H4WA H 0.188476 0.465768 0.232855 0.070 Uiso 1 1 d DG U . . .
H4WB H 0.115555 0.437892 0.206783 0.070 Uiso 1 1 d G U . . .
N9C N 0.4837(9) 0.44270(13) 0.5627(2) 0.0254(12) Uani 1 1 d . . . . .
C6A C 0.6190(10) 0.54084(15) 0.0261(2) 0.0236(13) Uani 1 1 d . . . . .
C18C C 0.1479(11) 0.26868(16) 0.5629(3) 0.0255(14) Uani 1 1 d . . . . .
C4'B C 0.6656(11) 0.63343(16) 0.7213(3) 0.0271(14) Uani 1 1 d . . . . .
H4'B H 0.758778 0.643182 0.746859 0.033 Uiso 1 1 calc R U . . .
C5D C 0.5260(10) 0.50007(15) 0.1871(2) 0.0247(13) Uani 1 1 d . . . . .
C4B C 0.5997(10) 0.52333(16) 0.7119(2) 0.0225(13) Uani 1 1 d . . . . .
C6C C 0.6160(10) 0.52925(16) 0.5661(2) 0.0235(13) Uani 1 1 d . . . . .
C14B C 0.3047(12) 0.30645(17) 0.7210(3) 0.0331(16) Uani 1 1 d . . . . .
H14B H 0.233770 0.285752 0.722456 0.040 Uiso 1 1 calc R U . . .
C10B C 0.6293(10) 0.39955(15) 0.7188(2) 0.0224(13) Uani 1 1 d . . . . .
C4'A C 0.7725(10) 0.38392(15) 0.0748(2) 0.0231(13) Uani 1 1 d . . . . .
H4'A H 0.783223 0.365512 0.101823 0.028 Uiso 1 1 calc R U . . .
C4'C C 0.7449(11) 0.36727(16) 0.5927(3) 0.0277(15) Uani 1 1 d . . . . .
H4'C H 0.720828 0.347953 0.617459 0.033 Uiso 1 1 calc R U . . .
C15C C 0.1993(14) 0.6508(2) 0.5495(3) 0.0419(19) Uani 1 1 d . . . . .
H15C H 0.070665 0.650906 0.561008 0.050 Uiso 1 1 calc R U . . .
C16C C 0.3119(11) 0.62134(17) 0.5569(3) 0.0293(15) Uani 1 1 d . . . . .
H16C H 0.261634 0.601843 0.574315 0.035 Uiso 1 1 calc R U . . .
C8D C 0.3280(13) 0.54060(18) 0.1978(3) 0.0346(16) Uani 1 1 d . . . . .
H8D H 0.214558 0.552845 0.205506 0.041 Uiso 1 1 calc R U . . .
C3'C C 0.6796(11) 0.35685(16) 0.5382(3) 0.0288(15) Uani 1 1 d . . . . .
H3'C H 0.782885 0.346412 0.516478 0.035 Uiso 1 1 calc R U . . .
C17C C 0.3351(12) 0.26962(19) 0.5927(3) 0.0349(17) Uani 1 1 d . . . . .
H17G H 0.339197 0.290293 0.615077 0.042 Uiso 1 1 calc R U . . .
H17H H 0.344379 0.249258 0.615625 0.042 Uiso 1 1 calc R U . . .
C1'A C 0.5104(10) 0.41859(15) 0.0540(2) 0.0206(12) Uani 1 1 d . . . . .
H1'A H 0.387053 0.407639 0.064089 0.025 Uiso 1 1 calc R U . . .
C10A C 0.6315(11) 0.60398(16) 0.0243(3) 0.0255(14) Uani 1 1 d . . . . .
C11D C 0.5194(10) 0.37799(16) 0.2142(3) 0.0249(13) Uani 1 1 d . . . . .
C6'B C 0.9568(11) 0.60237(18) 0.6835(3) 0.0284(15) Uani 1 1 d . . . . .
H6'A H 1.049309 0.620555 0.692503 0.034 Uiso 1 1 calc R U . . .
H6'B H 0.947254 0.586598 0.713671 0.034 Uiso 1 1 calc R U . . .
C2D C 0.8848(11) 0.50187(16) 0.1519(3) 0.0295(14) Uani 1 1 d . . . . .
H2D H 1.012125 0.501638 0.139423 0.035 Uiso 1 1 calc R U . . .
C20B C 0.0489(14) 0.7839(2) 0.6727(3) 0.043(2) Uani 1 1 d . . . . .
H20E H 0.159597 0.788342 0.649720 0.051 Uiso 1 1 calc R U . . .
H20F H 0.018149 0.805465 0.691327 0.051 Uiso 1 1 calc R U . . .
C4C C 0.6121(10) 0.46837(16) 0.5721(2) 0.0249(14) Uani 1 1 d . . . . .
C18B C 0.1363(11) 0.72181(17) 0.6854(3) 0.0277(15) Uani 1 1 d . . . . .
C12C C 0.5718(14) 0.6502(2) 0.5146(4) 0.045(2) Uani 1 1 d . . . . .
H12C H 0.699799 0.650183 0.502589 0.054 Uiso 1 1 calc R U . . .
C16B C 0.5975(13) 0.3370(2) 0.7228(4) 0.046(2) Uani 1 1 d . . . . .
H16B H 0.732449 0.336450 0.725156 0.056 Uiso 1 1 calc R U . . .
C23B C -0.0355(12) 0.7110(2) 0.6526(3) 0.0341(16) Uani 1 1 d . . . . .
H23E H -0.145424 0.706499 0.675885 0.041 Uiso 1 1 calc R U . . .
H23F H -0.005617 0.689596 0.633582 0.041 Uiso 1 1 calc R U . . .
C8B C 0.3131(10) 0.53054(15) 0.6798(2) 0.0227(12) Uani 1 1 d . . . . .
H8B H 0.203034 0.541492 0.666179 0.027 Uiso 1 1 calc R U . . .
C3'A C 0.6809(11) 0.36991(16) 0.0260(2) 0.0257(13) Uani 1 1 d . . . . .
H3'A H 0.774152 0.359593 0.000973 0.031 Uiso 1 1 calc R U . . .
C2A C 0.8670(10) 0.50520(15) 0.0037(3) 0.0261(14) Uani 1 1 d . . . . .
H2A H 0.992600 0.503824 -0.009932 0.031 Uiso 1 1 calc R U . . .
C8A C 0.3261(10) 0.47284(18) 0.0674(3) 0.0255(13) Uani 1 1 d . . . . .
H8A H 0.216197 0.461858 0.081111 0.031 Uiso 1 1 calc R U . . .
C16A C 0.5952(12) 0.66738(19) 0.0254(4) 0.0398(18) Uani 1 1 d . . . . .
H16A H 0.729096 0.668721 0.030189 0.048 Uiso 1 1 calc R U . . .
C5A C 0.5184(10) 0.51139(15) 0.0414(2) 0.0213(12) Uani 1 1 d . . . . .
C19B C 0.1005(13) 0.75643(19) 0.7124(3) 0.0339(16) Uani 1 1 d . . . . .
H19E H -0.004357 0.753957 0.737965 0.041 Uiso 1 1 calc R U . . .
H19F H 0.216319 0.763449 0.731640 0.041 Uiso 1 1 calc R U . . .
C21C C -0.1089(15) 0.2178(2) 0.6113(3) 0.046(2) Uani 1 1 d . . . . .
H21G H -0.225250 0.219572 0.589664 0.055 Uiso 1 1 calc R U . . .
H21H H -0.131939 0.200317 0.638615 0.055 Uiso 1 1 calc R U . . .
C2'D C 0.6125(13) 0.60815(18) 0.2280(3) 0.0366(17) Uani 1 1 d . . . . .
H2'D H 0.725420 0.593793 0.237314 0.044 Uiso 1 1 calc R U . . .
C21B C -0.1226(16) 0.7730(2) 0.6392(4) 0.049(2) Uani 1 1 d . . . . .
H21E H -0.236732 0.771118 0.661718 0.059 Uiso 1 1 calc R U . . .
H21F H -0.147967 0.790848 0.612528 0.059 Uiso 1 1 calc R U . . .
C8C C 0.3221(11) 0.45806(16) 0.5470(3) 0.0282(14) Uani 1 1 d . . . . .
H8C H 0.210207 0.445564 0.538566 0.034 Uiso 1 1 calc R U . . .
C12D C 0.5987(13) 0.34973(18) 0.2403(3) 0.0351(16) Uani 1 1 d . . . . .
H12D H 0.727897 0.350389 0.251239 0.042 Uiso 1 1 calc R U . . .
C5'C C 0.9517(13) 0.37809(18) 0.5968(4) 0.0417(19) Uani 1 1 d . . . . .
H5'J H 0.980395 0.384517 0.633427 0.050 Uiso 1 1 calc R U . . .
H5'K H 1.034665 0.358590 0.587216 0.050 Uiso 1 1 calc R U . . .
C19A C -0.0133(12) 0.2978(2) 0.0974(3) 0.0353(15) Uani 1 1 d . . . . .
H19C H 0.021143 0.320647 0.111100 0.042 Uiso 1 1 calc R U . . .
H19D H -0.120570 0.300702 0.072721 0.042 Uiso 1 1 calc R U . . .
C5'A C 0.9693(11) 0.40038(17) 0.0650(3) 0.0261(14) Uani 1 1 d . . . . .
H5'E H 1.058623 0.382613 0.052309 0.031 Uiso 1 1 calc R U . . .
H5'F H 0.957319 0.417999 0.037370 0.031 Uiso 1 1 calc R U . . .
C11B C 0.5094(10) 0.36764(16) 0.7188(2) 0.0221(13) Uani 1 1 d . . . . .
C5'B C 0.7628(10) 0.61848(16) 0.6732(3) 0.0260(14) Uani 1 1 d . . . . .
H5'H H 0.776312 0.636755 0.646022 0.031 Uiso 1 1 calc R U . . .
C21D C -0.1255(15) 0.7793(2) 0.1350(4) 0.049(2) Uani 1 1 d . . . . .
H21A H -0.238039 0.776180 0.157814 0.058 Uiso 1 1 calc R U . . .
H21B H -0.156986 0.796955 0.108586 0.058 Uiso 1 1 calc R U . . .
C2B C 0.8571(10) 0.49841(16) 0.7420(3) 0.0264(13) Uani 1 1 d . . . . .
H2B H 0.983780 0.499996 0.754745 0.032 Uiso 1 1 calc R U . . .
C18A C 0.1579(12) 0.28273(16) 0.0679(3) 0.0298(15) Uani 1 1 d . . . . .
C3'D C 0.6794(12) 0.64248(16) 0.2058(3) 0.0335(16) Uani 1 1 d . . . . .
H3'D H 0.782228 0.653295 0.227184 0.040 Uiso 1 1 calc R U . . .
C17A C 0.3398(11) 0.28548(19) 0.0993(3) 0.0337(16) Uani 1 1 d . . . . .
H17C H 0.341812 0.307516 0.118482 0.040 Uiso 1 1 calc R U . . .
H17D H 0.345218 0.266707 0.125322 0.040 Uiso 1 1 calc R U . . .
C10D C 0.6463(11) 0.40821(15) 0.2064(2) 0.0256(14) Uani 1 1 d . . . . .
C4'D C 0.7467(11) 0.63185(17) 0.1517(3) 0.0325(16) Uani 1 1 d . . . . .
H4'D H 0.720361 0.651083 0.126934 0.039 Uiso 1 1 calc R U . . .
C16D C 0.3303(12) 0.37616(17) 0.1986(3) 0.0318(15) Uani 1 1 d . . . . .
H16D H 0.274650 0.395124 0.181077 0.038 Uiso 1 1 calc R U . . .
C20C C 0.0546(14) 0.2066(2) 0.5775(3) 0.043(2) Uani 1 1 d . . . . .
H20G H 0.020047 0.185119 0.559139 0.051 Uiso 1 1 calc R U . . .
H20H H 0.166940 0.201828 0.599709 0.051 Uiso 1 1 calc R U . . .
C14D C 0.3053(14) 0.31986(19) 0.2350(3) 0.0395(18) Uani 1 1 d . . . . .
H14D H 0.231402 0.300112 0.242628 0.047 Uiso 1 1 calc R U . . .
C12B C 0.3122(12) 0.36777(18) 0.7149(4) 0.0414(19) Uani 1 1 d . . . . .
H12B H 0.245542 0.388815 0.711467 0.050 Uiso 1 1 calc R U . . .
C11A C 0.5061(11) 0.63515(16) 0.0218(3) 0.0277(14) Uani 1 1 d . . . . .
C14A C 0.2969(12) 0.69560(19) 0.0145(3) 0.0379(17) Uani 1 1 d . . . . .
H14A H 0.225242 0.716093 0.010843 0.046 Uiso 1 1 calc R U . . .
C14C C 0.2732(14) 0.6788(2) 0.5262(4) 0.047(2) Uani 1 1 d . . . . .
H14C H 0.196322 0.698640 0.521847 0.056 Uiso 1 1 calc R U . . .
C13A C 0.2099(13) 0.6648(2) 0.0121(4) 0.0425(19) Uani 1 1 d . . . . .
H13A H 0.075923 0.663868 0.007317 0.051 Uiso 1 1 calc R U . . .
C1'C C 0.5078(12) 0.40508(17) 0.5644(3) 0.0265(14) Uani 1 1 d . . . . .
H1'C H 0.380175 0.394127 0.568861 0.032 Uiso 1 1 calc R U . . .
C19C C 0.1049(14) 0.23401(18) 0.5374(3) 0.0352(17) Uani 1 1 d . . . . .
H19G H -0.002539 0.236721 0.512662 0.042 Uiso 1 1 calc R U . . .
H19H H 0.217464 0.226475 0.517111 0.042 Uiso 1 1 calc R U . . .
C2'A C 0.5800(10) 0.40182(16) 0.0041(3) 0.0250(13) Uani 1 1 d . . . . .
H2'A H 0.675874 0.417032 -0.013121 0.030 Uiso 1 1 calc R U . . .
C17D C 0.3298(14) 0.7290(2) 0.1509(3) 0.0411(19) Uani 1 1 d . . . . .
H17A H 0.333255 0.708658 0.127681 0.049 Uiso 1 1 calc R U . . .
H17B H 0.338866 0.749710 0.128766 0.049 Uiso 1 1 calc R U . . .
C12A C 0.3134(13) 0.63422(18) 0.0164(4) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.248901 0.612843 0.015685 0.052 Uiso 1 1 calc R U . . .
C22B C -0.0883(14) 0.7397(2) 0.6127(3) 0.045(2) Uani 1 1 d . . . . .
H22E H 0.016479 0.742373 0.587110 0.054 Uiso 1 1 calc R U . . .
H22F H -0.204216 0.732922 0.593272 0.054 Uiso 1 1 calc R U . . .
C1'D C 0.5139(12) 0.59316(16) 0.1802(3) 0.0308(16) Uani 1 1 d . . . . .
H1'D H 0.385480 0.603929 0.176611 0.037 Uiso 1 1 calc R U . . .
C18D C 0.1426(12) 0.72944(19) 0.1815(3) 0.0330(16) Uani 1 1 d . . . . .
C13D C 0.4896(14) 0.3209(2) 0.2502(3) 0.043(2) Uani 1 1 d . . . . .
H13D H 0.544312 0.301871 0.267651 0.052 Uiso 1 1 calc R U . . .
C23A C 0.1120(14) 0.2464(2) 0.0505(3) 0.0402(18) Uani 1 1 d . . . . .
H23C H 0.227342 0.236156 0.034701 0.048 Uiso 1 1 calc R U . . .
H23D H 0.012438 0.247301 0.023174 0.048 Uiso 1 1 calc R U . . .
C13B C 0.2137(14) 0.3373(2) 0.7162(4) 0.047(2) Uani 1 1 d . . . . .
H13B H 0.078782 0.337694 0.713536 0.056 Uiso 1 1 calc R U . . .
C20D C 0.0436(15) 0.7915(2) 0.1680(4) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.008206 0.812601 0.187138 0.061 Uiso 1 1 calc R U . . .
H20B H 0.152548 0.796906 0.144874 0.061 Uiso 1 1 calc R U . . .
C5'D C 0.9545(13) 0.62196(19) 0.1465(4) 0.045(2) Uani 1 1 d . . . . .
H5'A H 0.982151 0.616094 0.109613 0.054 Uiso 1 1 calc R U . . .
H5'B H 1.035319 0.641722 0.156280 0.054 Uiso 1 1 calc R U . . .
C13C C 0.4615(15) 0.6791(2) 0.5082(4) 0.052(2) Uani 1 1 d . . . . .
H13C H 0.512590 0.698874 0.491897 0.062 Uiso 1 1 calc R U . . .
C2'C C 0.6020(12) 0.39063(18) 0.5156(3) 0.0312(16) Uani 1 1 d . . . . .
H2'C H 0.710265 0.405700 0.504852 0.037 Uiso 1 1 calc R U . . .
C24X C 0.7863(19) 0.6206(3) 0.3481(4) 0.066(3) Uani 1 1 d . . . . .
H24D H 0.788041 0.620360 0.386391 0.099 Uiso 0.507(7) 1 calc R U P A 2
H24E H 0.757134 0.643829 0.335795 0.099 Uiso 0.507(7) 1 calc R U P A 2
H24F H 0.911272 0.613661 0.334749 0.099 Uiso 0.507(7) 1 calc R U P A 2
H24A H 0.869554 0.606191 0.326641 0.099 Uiso 0.493(7) 1 calc R U P A 1
H24B H 0.817671 0.617469 0.385100 0.099 Uiso 0.493(7) 1 calc R U P A 1
H24C H 0.804866 0.644712 0.338481 0.099 Uiso 0.493(7) 1 calc R U P A 1
C15B C 0.4955(14) 0.3059(2) 0.7238(4) 0.051(2) Uani 1 1 d . . . . .
H15B H 0.561340 0.284684 0.726279 0.062 Uiso 1 1 calc R U . . .
C22D C -0.0806(15) 0.7459(2) 0.1077(3) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.025740 0.749458 0.082878 0.055 Uiso 1 1 calc R U . . .
H22B H -0.193126 0.738293 0.087550 0.055 Uiso 1 1 calc R U . . .
C19D C 0.1014(17) 0.7635(3) 0.2071(4) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.216077 0.771156 0.226357 0.064 Uiso 1 1 calc R U . . .
H19B H -0.002428 0.760487 0.232922 0.064 Uiso 1 1 calc R U . . .
C15D C 0.2207(12) 0.34727(19) 0.2081(3) 0.0362(17) Uani 1 1 d . . . . .
H15D H 0.092136 0.346069 0.196798 0.043 Uiso 1 1 calc R U . . .
C24C C 0.7795(16) 0.3776(3) 0.3960(4) 0.062(3) Uani 1 1 d . . . . .
H24P H 0.865705 0.388421 0.421127 0.093 Uiso 1 1 calc R U . . .
H24Q H 0.814670 0.384465 0.360435 0.093 Uiso 1 1 calc R U . . .
H24R H 0.789118 0.352606 0.399170 0.093 Uiso 1 1 calc R U . . .
C22C C -0.0717(14) 0.2517(2) 0.6370(3) 0.042(2) Uani 1 1 d . . . . .
H22G H 0.033998 0.249149 0.662340 0.051 Uiso 1 1 calc R U . . .
H22H H -0.186516 0.258838 0.656653 0.051 Uiso 1 1 calc R U . . .
C26B C 0.2981(15) 0.5623(2) 0.8573(3) 0.0436(19) Uani 1 1 d . . . . .
C23D C -0.0258(15) 0.7183(2) 0.1474(4) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.008184 0.696997 0.128535 0.055 Uiso 1 1 calc R U . . .
H23B H -0.136612 0.713247 0.170052 0.055 Uiso 1 1 calc R U . . .
C17B C 0.3234(13) 0.72107(18) 0.6544(3) 0.0352(17) Uani 1 1 d . . . . .
H17E H 0.328179 0.700193 0.632459 0.042 Uiso 1 1 calc R U . . .
H17F H 0.330057 0.741248 0.631027 0.042 Uiso 1 1 calc R U . . .
C15A C 0.4891(13) 0.69692(19) 0.0221(3) 0.0405(18) Uani 1 1 d . . . . .
H15A H 0.550413 0.718513 0.025251 0.049 Uiso 1 1 calc R U . . .
C24B C 0.6247(18) 0.6151(4) 0.8695(4) 0.072(3) Uani 1 1 d . . . . .
H24M H 0.715675 0.597890 0.857089 0.109 Uiso 1 1 calc R U . . .
H24N H 0.615047 0.613829 0.907693 0.109 Uiso 1 1 calc R U . . .
H24O H 0.668405 0.637952 0.859268 0.109 Uiso 1 1 calc R U . . .
C25B C 0.2148(19) 0.6401(3) 0.8606(4) 0.067(3) Uani 1 1 d . . . . .
H25M H 0.265773 0.662786 0.851978 0.100 Uiso 1 1 calc R U . . .
H25N H 0.194082 0.638557 0.898455 0.100 Uiso 1 1 calc R U . . .
H25O H 0.093658 0.636689 0.842356 0.100 Uiso 1 1 calc R U . . .
C20A C -0.0770(14) 0.2751(2) 0.1426(3) 0.047(2) Uani 1 1 d . . . . .
H20C H 0.025235 0.274044 0.169163 0.056 Uiso 1 1 calc R U . . .
H20D H -0.191139 0.285278 0.159237 0.056 Uiso 1 1 calc R U . . .
C28C C 0.643(3) 0.4598(3) 0.4247(5) 0.104(5) Uani 1 1 d . . . B 2
H28S H 0.586997 0.465825 0.458670 0.157 Uiso 1 1 calc R U . B 2
H28T H 0.674113 0.480817 0.405562 0.157 Uiso 1 1 calc R U . B 2
H28U H 0.758386 0.446319 0.430153 0.157 Uiso 1 1 calc R U . B 2
C29C C 0.279(3) 0.4461(5) 0.4032(7) 0.119(6) Uani 1 1 d . . . B 2
H29S H 0.199546 0.432658 0.379342 0.178 Uiso 1 1 calc R U . B 2
H29T H 0.255183 0.470513 0.397798 0.178 Uiso 1 1 calc R U . B 2
H29U H 0.248906 0.439931 0.439420 0.178 Uiso 1 1 calc R U . B 2
C22A C 0.0434(13) 0.2232(2) 0.0947(4) 0.047(2) Uani 1 1 d . . . . .
H22C H 0.004256 0.200829 0.080125 0.057 Uiso 1 1 calc R U . . .
H22D H 0.149281 0.219174 0.119523 0.057 Uiso 1 1 calc R U . . .
C21A C -0.1233(15) 0.2392(2) 0.1237(4) 0.049(2) Uani 1 1 d . . . . .
H21C H -0.156647 0.224669 0.154091 0.059 Uiso 1 1 calc R U . . .
H21D H -0.235162 0.240065 0.100210 0.059 Uiso 1 1 calc R U . . .
C27B C 0.2379(17) 0.5618(3) 0.9151(3) 0.058(3) Uani 1 1 d . . . . .
H27M H 0.351542 0.562100 0.937282 0.087 Uiso 1 1 calc R U . . .
H27N H 0.163897 0.541078 0.922161 0.087 Uiso 1 1 calc R U . . .
H27O H 0.159908 0.582050 0.922556 0.087 Uiso 1 1 calc R U . . .
C29B C 0.138(3) 0.5537(4) 0.8225(5) 0.075(5) Uani 0.78(2) 1 d . U P C 1
H29M H 0.052630 0.573461 0.819569 0.113 Uiso 0.78(2) 1 calc R U P C 1
H29N H 0.067497 0.534187 0.836956 0.113 Uiso 0.78(2) 1 calc R U P C 1
H29O H 0.186829 0.547696 0.787791 0.113 Uiso 0.78(2) 1 calc R U P C 1
C26C C 0.494(3) 0.4382(3) 0.3921(4) 0.085(4) Uani 1 1 d . . . B 2
C25C C 0.340(2) 0.3646(4) 0.3749(4) 0.083(4) Uani 1 1 d . . . . .
H25P H 0.221583 0.364172 0.395180 0.125 Uiso 1 1 calc R U . . .
H25Q H 0.388430 0.341250 0.370872 0.125 Uiso 1 1 calc R U . . .
H25R H 0.315013 0.374481 0.340309 0.125 Uiso 1 1 calc R U . . .
Si1A Si 0.3672(7) 0.42107(10) -0.08328(15) 0.0312(12) Uani 0.493(7) 1 d . U P A
1
C26D C 0.495(4) 0.5616(5) 0.3565(7) 0.056(4) Uani 0.493(7) 1 d . . P A 1
C25A C 0.5854(17) 0.4394(3) -0.1136(4) 0.056(2) Uani 1 1 d . . . . .
H25G H 0.553995 0.448751 -0.148132 0.083 Uiso 0.493(7) 1 calc R U P A 1
H25H H 0.681688 0.421435 -0.117384 0.083 Uiso 0.493(7) 1 calc R U P A 1
H25I H 0.635296 0.457741 -0.091307 0.083 Uiso 0.493(7) 1 calc R U P A 1
H25J H 0.720556 0.433400 -0.111369 0.083 Uiso 0.507(7) 1 calc R U P A 2
H25K H 0.558192 0.458389 -0.089659 0.083 Uiso 0.507(7) 1 calc R U P A 2
H25L H 0.554851 0.446359 -0.149479 0.083 Uiso 0.507(7) 1 calc R U P A 2
C24A C 0.234(3) 0.4585(4) -0.0622(7) 0.037(3) Uani 0.493(7) 1 d . U P A 1
H24G H 0.103313 0.451671 -0.053406 0.055 Uiso 0.493(7) 1 calc R U P A 1
H24H H 0.231131 0.475389 -0.090449 0.055 Uiso 0.493(7) 1 calc R U P A 1
H24I H 0.294943 0.468455 -0.031314 0.055 Uiso 0.493(7) 1 calc R U P A 1
C28B C 0.465(3) 0.5378(4) 0.8515(7) 0.075(5) Uani 0.78(2) 1 d . U P C 1
H28M H 0.536726 0.543521 0.819731 0.113 Uiso 0.78(2) 1 calc R U P C 1
H28N H 0.418145 0.514262 0.849045 0.113 Uiso 0.78(2) 1 calc R U P C 1
H28O H 0.549205 0.539920 0.881979 0.113 Uiso 0.78(2) 1 calc R U P C 1
C25D C 0.310(5) 0.6233(6) 0.3788(13) 0.063(6) Uani 0.493(7) 1 d . U P A 1
H25A H 0.225352 0.637492 0.357436 0.095 Uiso 0.493(7) 1 calc R U P A 1
H25B H 0.357771 0.636835 0.408346 0.095 Uiso 0.493(7) 1 calc R U P A 1
H25C H 0.240470 0.603397 0.391905 0.095 Uiso 0.493(7) 1 calc R U P A 1
C27C C 0.541(3) 0.4414(5) 0.3330(5) 0.124(7) Uani 1 1 d . . . B 2
H27P H 0.678920 0.439073 0.327813 0.186 Uiso 1 1 calc R U . B 2
H27Q H 0.499846 0.463924 0.320311 0.186 Uiso 1 1 calc R U . B 2
H27R H 0.474858 0.423434 0.313543 0.186 Uiso 1 1 calc R U . B 2
C26A C 0.222(3) 0.3912(4) -0.1257(5) 0.039(3) Uani 0.493(7) 1 d . U P A 1
C25X C 0.709(4) 0.5460(6) 0.3083(9) 0.056(5) Uani 0.507(7) 1 d . U P A 2
H25D H 0.802588 0.548149 0.279999 0.084 Uiso 0.507(7) 1 calc R U P A 2
H25E H 0.607254 0.530430 0.297479 0.084 Uiso 0.507(7) 1 calc R U P A 2
H25F H 0.772141 0.536792 0.339550 0.084 Uiso 0.507(7) 1 calc R U P A 2
C29D C 0.300(5) 0.5494(7) 0.3481(11) 0.072(6) Uani 0.493(7) 1 d . U P A 1
H29A H 0.290530 0.525346 0.358577 0.108 Uiso 0.493(7) 1 calc R U P A 1
H29B H 0.267043 0.551628 0.310995 0.108 Uiso 0.493(7) 1 calc R U P A 1
H29C H 0.211630 0.563168 0.369089 0.108 Uiso 0.493(7) 1 calc R U P A 1
C27D C 0.557(6) 0.5589(6) 0.4153(8) 0.080(7) Uani 0.493(7) 1 d . U P A 1
H27A H 0.472146 0.572823 0.436992 0.120 Uiso 0.493(7) 1 calc R U P A 1
H27B H 0.688215 0.567347 0.418987 0.120 Uiso 0.493(7) 1 calc R U P A 1
H27C H 0.551229 0.534991 0.426663 0.120 Uiso 0.493(7) 1 calc R U P A 1
C29A C 0.0530(14) 0.3804(3) -0.0910(3) 0.052(2) Uani 1 1 d . . . . .
H29G H 0.096538 0.363893 -0.064749 0.078 Uiso 0.493(7) 1 calc R U P A 1
H29H H -0.045645 0.369813 -0.112799 0.078 Uiso 0.493(7) 1 calc R U P A 1
H29I H 0.000420 0.400602 -0.073488 0.078 Uiso 0.493(7) 1 calc R U P A 1
H29J H 0.023242 0.380822 -0.053587 0.078 Uiso 0.507(7) 1 calc R U P A 2
H29K H 0.123006 0.359382 -0.099347 0.078 Uiso 0.507(7) 1 calc R U P A 2
H29L H -0.065566 0.381022 -0.111216 0.078 Uiso 0.507(7) 1 calc R U P A 2
C27A C 0.1449(19) 0.4159(3) -0.1691(4) 0.070(3) Uani 1 1 d . . . . .
H27G H 0.062027 0.433154 -0.153131 0.106 Uiso 0.493(7) 1 calc R U P A 1
H27H H 0.252092 0.427249 -0.186449 0.106 Uiso 0.493(7) 1 calc R U P A 1
H27I H 0.072292 0.402704 -0.194919 0.106 Uiso 0.493(7) 1 calc R U P A 1
H27J H 0.183622 0.394244 -0.185335 0.106 Uiso 0.507(7) 1 calc R U P A 2
H27K H 0.008750 0.419661 -0.175215 0.106 Uiso 0.507(7) 1 calc R U P A 2
H27L H 0.217845 0.434754 -0.184506 0.106 Uiso 0.507(7) 1 calc R U P A 2
C24Z C 0.512(3) 0.3640(4) -0.1319(6) 0.040(4) Uani 0.507(7) 1 d . . P A 2
H24J H 0.647826 0.359619 -0.126001 0.060 Uiso 0.507(7) 1 calc R U P A 2
H24K H 0.489581 0.367667 -0.169305 0.060 Uiso 0.507(7) 1 calc R U P A 2
H24L H 0.437620 0.344334 -0.119873 0.060 Uiso 0.507(7) 1 calc R U P A 2
Si1Z Si 0.4404(8) 0.40221(12) -0.09554(16) 0.0419(14) Uani 0.507(7) 1 d . U P A
2
Si1X Si 0.6028(8) 0.59066(12) 0.32410(15) 0.0368(12) Uani 0.507(7) 1 d . U P A
2
C28A C 0.354(4) 0.3625(5) -0.1435(7) 0.055(5) Uani 0.493(7) 1 d . . P A 1
H28G H 0.468073 0.372429 -0.159626 0.083 Uiso 0.493(7) 1 calc R U P A 1
H28H H 0.287982 0.348115 -0.169129 0.083 Uiso 0.493(7) 1 calc R U P A 1
H28I H 0.391057 0.348586 -0.113325 0.083 Uiso 0.493(7) 1 calc R U P A 1
C26Z C 0.186(3) 0.4142(4) -0.1062(6) 0.045(3) Uani 0.507(7) 1 d . U P A 2
C26X C 0.393(3) 0.5891(4) 0.3681(7) 0.048(4) Uani 0.507(7) 1 d . . P A 2
C28D C 0.639(5) 0.5397(6) 0.3244(7) 0.060(6) Uani 0.493(7) 1 d . U P A 1
H28A H 0.763642 0.550991 0.324455 0.090 Uiso 0.493(7) 1 calc R U P A 1
H28B H 0.593703 0.537406 0.288310 0.090 Uiso 0.493(7) 1 calc R U P A 1
H28C H 0.650648 0.516936 0.340218 0.090 Uiso 0.493(7) 1 calc R U P A 1
C28X C 0.359(4) 0.6345(5) 0.3708(9) 0.045(5) Uani 0.507(7) 1 d . U P A 2
H28D H 0.235735 0.640321 0.355318 0.067 Uiso 0.507(7) 1 calc R U P A 2
H28E H 0.460989 0.645882 0.351346 0.067 Uiso 0.507(7) 1 calc R U P A 2
H28F H 0.361775 0.642023 0.407381 0.067 Uiso 0.507(7) 1 calc R U P A 2
C28Y C 0.363(10) 0.5291(10) 0.8260(19) 0.060(9) Uani 0.22(2) 1 d . U P C 2
H28P H 0.295850 0.528144 0.792483 0.090 Uiso 0.22(2) 1 calc R U P C 2
H28Q H 0.332549 0.508600 0.846559 0.090 Uiso 0.22(2) 1 calc R U P C 2
H28R H 0.500526 0.530041 0.819805 0.090 Uiso 0.22(2) 1 calc R U P C 2
C29Y C 0.064(10) 0.5637(17) 0.847(3) 0.076(10) Uani 0.22(2) 1 d . U P C 2
H29P H -0.002105 0.564175 0.881184 0.114 Uiso 0.22(2) 1 calc R U P C 2
H29Q H 0.024032 0.543394 0.827721 0.114 Uiso 0.22(2) 1 calc R U P C 2
H29R H 0.031880 0.584349 0.827511 0.114 Uiso 0.22(2) 1 calc R U P C 2
C27X C 0.455(5) 0.5718(7) 0.4216(7) 0.077(7) Uani 0.507(7) 1 d . U P A 2
H27D H 0.341449 0.567334 0.442904 0.115 Uiso 0.507(7) 1 calc R U P A 2
H27E H 0.540212 0.587303 0.440584 0.115 Uiso 0.507(7) 1 calc R U P A 2
H27F H 0.520748 0.550230 0.414460 0.115 Uiso 0.507(7) 1 calc R U P A 2
C2C C 0.8712(10) 0.49756(15) 0.5954(2) 0.0245(13) Uani 1 1 d . . . . .
H2C H 0.997537 0.497878 0.608636 0.029 Uiso 1 1 calc R U . . .
C29X C 0.233(4) 0.5658(6) 0.3461(10) 0.063(6) Uani 0.507(7) 1 d . U P A 2
H29D H 0.195425 0.574050 0.311460 0.094 Uiso 0.507(7) 1 calc R U P A 2
H29E H 0.123329 0.566480 0.369696 0.094 Uiso 0.507(7) 1 calc R U P A 2
H29F H 0.280154 0.542262 0.343365 0.094 Uiso 0.507(7) 1 calc R U P A 2
C28Z C 0.131(3) 0.4465(5) -0.0770(8) 0.053(5) Uani 0.507(7) 1 d . U P A 2
H28J H -0.003091 0.451928 -0.083943 0.080 Uiso 0.507(7) 1 calc R U P A 2
H28K H 0.211107 0.465538 -0.088689 0.080 Uiso 0.507(7) 1 calc R U P A 2
H28L H 0.148733 0.442965 -0.039341 0.080 Uiso 0.507(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1D S1D 1.912(3) . ?
P1D S2D 2.072(3) . ?
P1D O3'D 1.576(5) . ?
P1D O4D 1.606(6) . ?
P1A S2A 2.078(3) . ?
P1A S1A 1.907(3) . ?
P1A O3'A 1.586(4) . ?
P1A O4A 1.590(5) . ?
P1C S2C 2.078(3) . ?
P1C S1C 1.910(3) . ?
P1C O3'C 1.603(5) . ?
P1C O4C 1.592(6) . ?
S2C C18C 1.870(6) . ?
S2A C18A 1.854(7) . ?
S2B P1B 2.080(3) . ?
S2B C18B 1.863(7) . ?
P1B S1B 1.915(3) . ?
P1B O3'B 1.577(5) . ?
P1B O4B 1.596(5) . ?
S2D C18D 1.859(7) . ?
Si1B O2'B 1.663(5) . ?
Si1B C26B 1.896(9) . ?
Si1B C24B 1.863(12) . ?
Si1B C25B 1.855(10) . ?
Si1C O2'C 1.680(6) . ?
Si1C C24C 1.921(11) . ?
Si1C C26C 1.886(13) . ?
Si1C C25C 1.889(12) . ?
Si1D O2'D 1.690(7) . ?
Si1D C24X 1.927(14) . ?
Si1D C26D 1.90(2) . ?
Si1D C25D 1.95(3) . ?
O1'B C2'B 1.423(7) . ?
O1'B C5'B 1.450(8) . ?
O10C C10C 1.218(9) . ?
O1'C C4'C 1.460(8) . ?
O1'C C1'C 1.398(9) . ?
O1'A C4'A 1.450(7) . ?
O1'A C1'A 1.413(8) . ?
O5'C H5'I 0.8400 . ?
O5'C C5'C 1.410(10) . ?
O2'B C3'B 1.414(8) . ?
N6C H6C 0.8800 . ?
N6C C10C 1.391(9) . ?
N6C C6C 1.385(8) . ?
O3'A C3'A 1.457(8) . ?
O10B C10B 1.213(9) . ?
O3'B C4'B 1.452(8) . ?
O5'A H5'C 0.8400 . ?
O5'A C5'A 1.400(8) . ?
N6A H6A 0.8800 . ?
N6A C6A 1.383(8) . ?
N6A C10A 1.377(8) . ?
O3'C C3'C 1.445(9) . ?
O1W H1WA 0.8708 . ?
O1W H1WB 0.8704 . ?
N7B C5B 1.389(9) . ?
N7B C8B 1.320(8) . ?
O2'A C2'A 1.388(9) . ?
O2'A Si1A 1.751(6) . ?
O2'A Si1Z 1.679(6) . ?
O4B C17B 1.412(10) . ?
N9B C2'B 1.462(7) . ?
N9B C4B 1.380(8) . ?
N9B C8B 1.374(9) . ?
O4C C17C 1.421(10) . ?
N7A C8A 1.304(9) . ?
N7A C5A 1.402(9) . ?
O4A C17A 1.432(10) . ?
O3'D C3'D 1.421(9) . ?
N6B H6B 0.8800 . ?
N6B C6B 1.365(8) . ?
N6B C10B 1.396(8) . ?
O1'D C4'D 1.452(8) . ?
O1'D C1'D 1.414(10) . ?
O4D C17D 1.424(11) . ?
N1D C6D 1.332(9) . ?
N1D C2D 1.356(8) . ?
O10D C10D 1.192(10) . ?
N1C C6C 1.341(9) . ?
N1C C2C 1.348(8) . ?
C5B C6B 1.403(9) . ?
C5B C4B 1.388(8) . ?
O2'D C2'D 1.405(11) . ?
O2'D Si1X 1.752(7) . ?
N7C C5C 1.404(10) . ?
N7C C8C 1.311(8) . ?
O10A C10A 1.225(10) . ?
N3C C4C 1.346(10) . ?
N3C C2C 1.347(8) . ?
N9A C4A 1.408(8) . ?
N9A C1'A 1.436(7) . ?
N9A C8A 1.356(9) . ?
C4A N3A 1.330(9) . ?
C4A C5A 1.398(8) . ?
O2W H2WA 0.8704 . ?
O2W H2WB 0.8698 . ?
N7D C5D 1.373(10) . ?
N7D C8D 1.332(9) . ?
N1A C6A 1.318(9) . ?
N1A C2A 1.363(8) . ?
O5'D H5'D 0.8400 . ?
O5'D C5'D 1.403(10) . ?
O5'B H5'G 0.8400 . ?
O5'B C6'B 1.399(9) . ?
N9D C4D 1.380(9) . ?
N9D C8D 1.370(11) . ?
N9D C1'D 1.451(8) . ?
N3B C4B 1.341(9) . ?
N3B C2B 1.324(8) . ?
C2'B H2'B 1.0000 . ?
C2'B C3'B 1.531(8) . ?
O2'C C2'C 1.393(10) . ?
N1B C6B 1.345(9) . ?
N1B C2B 1.339(8) . ?
C4D N3D 1.342(10) . ?
C4D C5D 1.418(9) . ?
C3'B H3'B 1.0000 . ?
C3'B C4'B 1.518(9) . ?
N3D C2D 1.324(9) . ?
N6D H6D 0.8800 . ?
N6D C6D 1.388(8) . ?
N6D C10D 1.405(8) . ?
O3W H3WA 0.7930 . ?
O3W H3WB 0.8479 . ?
N3A C2A 1.333(8) . ?
C10C C11C 1.494(9) . ?
C5C C6C 1.393(9) . ?
C5C C4C 1.386(9) . ?
C11C C16C 1.393(11) . ?
C11C C12C 1.381(10) . ?
C6D C5D 1.413(9) . ?
C23C H23G 0.9900 . ?
C23C H23H 0.9900 . ?
C23C C18C 1.525(11) . ?
C23C C22C 1.540(11) . ?
O4W H4WA 0.8719 . ?
O4W H4WB 0.8707 . ?
N9C C4C 1.370(9) . ?
N9C C8C 1.345(10) . ?
N9C C1'C 1.480(8) . ?
C6A C5A 1.406(9) . ?
C18C C17C 1.520(11) . ?
C18C C19C 1.533(9) . ?
C4'B H4'B 1.0000 . ?
C4'B C5'B 1.525(10) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.370(11) . ?
C14B C15B 1.342(13) . ?
C10B C11B 1.504(9) . ?
C4'A H4'A 1.0000 . ?
C4'A C3'A 1.508(9) . ?
C4'A C5'A 1.545(10) . ?
C4'C H4'C 1.0000 . ?
C4'C C3'C 1.522(10) . ?
C4'C C5'C 1.516(12) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.408(10) . ?
C15C C14C 1.351(13) . ?
C16C H16C 0.9500 . ?
C8D H8D 0.9500 . ?
C3'C H3'C 1.0000 . ?
C3'C C2'C 1.540(10) . ?
C17C H17G 0.9900 . ?
C17C H17H 0.9900 . ?
C1'A H1'A 1.0000 . ?
C1'A C2'A 1.516(9) . ?
C10A C11A 1.504(9) . ?
C11D C12D 1.405(10) . ?
C11D C10D 1.493(9) . ?
C11D C16D 1.389(11) . ?
C6'B H6'A 0.9900 . ?
C6'B H6'B 0.9900 . ?
C6'B C5'B 1.524(10) . ?
C2D H2D 0.9500 . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
C20B C19B 1.521(11) . ?
C20B C21B 1.539(15) . ?
C18B C23B 1.529(11) . ?
C18B C19B 1.538(10) . ?
C18B C17B 1.535(11) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.377(12) . ?
C16B H16B 0.9500 . ?
C16B C11B 1.350(11) . ?
C16B C15B 1.413(11) . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C23B C22B 1.562(11) . ?
C8B H8B 0.9500 . ?
C3'A H3'A 1.0000 . ?
C3'A C2'A 1.539(9) . ?
C2A H2A 0.9500 . ?
C8A H8A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C11A 1.408(10) . ?
C16A C15A 1.376(11) . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C21C H21G 0.9900 . ?
C21C H21H 0.9900 . ?
C21C C20C 1.504(14) . ?
C21C C22C 1.499(12) . ?
C2'D H2'D 1.0000 . ?
C2'D C3'D 1.530(10) . ?
C2'D C1'D 1.521(10) . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C21B C22B 1.486(13) . ?
C8C H8C 0.9500 . ?
C12D H12D 0.9500 . ?
C12D C13D 1.384(12) . ?
C5'C H5'J 0.9900 . ?
C5'C H5'K 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C18A 1.535(11) . ?
C19A C20A 1.521(10) . ?
C5'A H5'E 0.9900 . ?
C5'A H5'F 0.9900 . ?
C11B C12B 1.389(12) . ?
C5'B H5'H 1.0000 . ?
C21D H21A 0.9900 . ?
C21D H21B 0.9900 . ?
C21D C20D 1.533(14) . ?
C21D C22D 1.511(12) . ?
C2B H2B 0.9500 . ?
C18A C17A 1.513(11) . ?
C18A C23A 1.522(10) . ?
C3'D H3'D 1.0000 . ?
C3'D C4'D 1.519(11) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C4'D H4'D 1.0000 . ?
C4'D C5'D 1.516(12) . ?
C16D H16D 0.9500 . ?
C16D C15D 1.387(11) . ?
C20C H20G 0.9900 . ?
C20C H20H 0.9900 . ?
C20C C19C 1.525(10) . ?
C14D H14D 0.9500 . ?
C14D C13D 1.352(14) . ?
C14D C15D 1.403(12) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.377(11) . ?
C11A C12A 1.361(12) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.349(12) . ?
C14A C15A 1.366(13) . ?
C14C H14C 0.9500 . ?
C14C C13C 1.400(15) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.403(10) . ?
C1'C H1'C 1.0000 . ?
C1'C C2'C 1.520(9) . ?
C19C H19G 0.9900 . ?
C19C H19H 0.9900 . ?
C2'A H2'A 1.0000 . ?
C17D H17A 0.9900 . ?
C17D H17B 0.9900 . ?
C17D C18D 1.531(12) . ?
C12A H12A 0.9500 . ?
C22B H22E 0.9900 . ?
C22B H22F 0.9900 . ?
C1'D H1'D 1.0000 . ?
C18D C19D 1.511(11) . ?
C18D C23D 1.533(12) . ?
C13D H13D 0.9500 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C22A 1.525(12) . ?
C13B H13B 0.9500 . ?
C20D H20A 0.9900 . ?
C20D H20B 0.9900 . ?
C20D C19D 1.536(13) . ?
C5'D H5'A 0.9900 . ?
C5'D H5'B 0.9900 . ?
C13C H13C 0.9500 . ?
C2'C H2'C 1.0000 . ?
C24X H24D 0.9800 . ?
C24X H24E 0.9800 . ?
C24X H24F 0.9800 . ?
C24X H24A 0.9800 . ?
C24X H24B 0.9800 . ?
C24X H24C 0.9800 . ?
C24X Si1X 1.847(12) . ?
C15B H15B 0.9500 . ?
C22D H22A 0.9900 . ?
C22D H22B 0.9900 . ?
C22D C23D 1.531(12) . ?
C19D H19A 0.9900 . ?
C19D H19B 0.9900 . ?
C15D H15D 0.9500 . ?
C24C H24P 0.9800 . ?
C24C H24Q 0.9800 . ?
C24C H24R 0.9800 . ?
C22C H22G 0.9900 . ?
C22C H22H 0.9900 . ?
C26B C27B 1.535(10) . ?
C26B C29B 1.475(17) . ?
C26B C28B 1.522(19) . ?
C26B C28Y 1.59(4) . ?
C26B C29Y 1.67(7) . ?
C23D H23A 0.9900 . ?
C23D H23B 0.9900 . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C15A H15A 0.9500 . ?
C24B H24M 0.9800 . ?
C24B H24N 0.9800 . ?
C24B H24O 0.9800 . ?
C25B H25M 0.9800 . ?
C25B H25N 0.9800 . ?
C25B H25O 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.520(13) . ?
C28C H28S 0.9800 . ?
C28C H28T 0.9800 . ?
C28C H28U 0.9800 . ?
C28C C26C 1.58(2) . ?
C29C H29S 0.9800 . ?
C29C H29T 0.9800 . ?
C29C H29U 0.9800 . ?
C29C C26C 1.57(3) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.519(14) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C27B H27M 0.9800 . ?
C27B H27N 0.9800 . ?
C27B H27O 0.9800 . ?
C29B H29M 0.9800 . ?
C29B H29N 0.9800 . ?
C29B H29O 0.9800 . ?
C26C C27C 1.552(17) . ?
C25C H25P 0.9800 . ?
C25C H25Q 0.9800 . ?
C25C H25R 0.9800 . ?
Si1A C25A 1.861(11) . ?
Si1A C24A 1.817(15) . ?
Si1A C26A 1.892(16) . ?
C26D C29D 1.46(4) . ?
C26D C27D 1.57(3) . ?
C26D C28D 1.56(3) . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
C25A H25J 0.9800 . ?
C25A H25K 0.9800 . ?
C25A H25L 0.9800 . ?
C25A Si1Z 1.834(11) . ?
C24A H24G 0.9800 . ?
C24A H24H 0.9800 . ?
C24A H24I 0.9800 . ?
C28B H28M 0.9800 . ?
C28B H28N 0.9800 . ?
C28B H28O 0.9800 . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C27C H27P 0.9800 . ?
C27C H27Q 0.9800 . ?
C27C H27R 0.9800 . ?
C26A C29A 1.54(2) . ?
C26A C27A 1.568(17) . ?
C26A C28A 1.52(2) . ?
C25X H25D 0.9800 . ?
C25X H25E 0.9800 . ?
C25X H25F 0.9800 . ?
C25X Si1X 1.94(2) . ?
C29D H29A 0.9800 . ?
C29D H29B 0.9800 . ?
C29D H29C 0.9800 . ?
C27D H27A 0.9800 . ?
C27D H27B 0.9800 . ?
C27D H27C 0.9800 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C29A H29J 0.9800 . ?
C29A H29K 0.9800 . ?
C29A H29L 0.9800 . ?
C29A C26Z 1.66(2) . ?
C27A H27G 0.9800 . ?
C27A H27H 0.9800 . ?
C27A H27I 0.9800 . ?
C27A H27J 0.9800 . ?
C27A H27K 0.9800 . ?
C27A H27L 0.9800 . ?
C27A C26Z 1.636(17) . ?
C24Z H24J 0.9800 . ?
C24Z H24K 0.9800 . ?
C24Z H24L 0.9800 . ?
C24Z Si1Z 1.828(14) . ?
Si1Z C26Z 1.87(2) . ?
Si1X C26X 1.85(2) . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C26Z C28Z 1.52(2) . ?
C26X C28X 1.79(3) . ?
C26X C27X 1.59(3) . ?
C26X C29X 1.55(3) . ?
C28D H28A 0.9800 . ?
C28D H28B 0.9800 . ?
C28D H28C 0.9800 . ?
C28X H28D 0.9800 . ?
C28X H28E 0.9800 . ?
C28X H28F 0.9800 . ?
C28Y H28P 0.9800 . ?
C28Y H28Q 0.9800 . ?
C28Y H28R 0.9800 . ?
C29Y H29P 0.9800 . ?
C29Y H29Q 0.9800 . ?
C29Y H29R 0.9800 . ?
C27X H27D 0.9800 . ?
C27X H27E 0.9800 . ?
C27X H27F 0.9800 . ?
C2C H2C 0.9500 . ?
C29X H29D 0.9800 . ?
C29X H29E 0.9800 . ?
C29X H29F 0.9800 . ?
C28Z H28J 0.9800 . ?
C28Z H28K 0.9800 . ?
C28Z H28L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1D P1D S2D 121.84(15) . . ?
O3'D P1D S1D 114.9(2) . . ?
O3'D P1D S2D 102.7(2) . . ?
O3'D P1D O4D 105.5(3) . . ?
O4D P1D S1D 112.2(3) . . ?
O4D P1D S2D 97.2(3) . . ?
S1A P1A S2A 120.85(13) . . ?
O3'A P1A S2A 103.2(2) . . ?
O3'A P1A S1A 115.1(2) . . ?
O3'A P1A O4A 105.0(3) . . ?
O4A P1A S2A 97.6(2) . . ?
O4A P1A S1A 112.8(2) . . ?
S1C P1C S2C 122.13(14) . . ?
O3'C P1C S2C 101.4(2) . . ?
O3'C P1C S1C 116.0(2) . . ?
O4C P1C S2C 97.7(2) . . ?
O4C P1C S1C 111.7(2) . . ?
O4C P1C O3'C 105.3(3) . . ?
C18C S2C P1C 93.2(3) . . ?
C18A S2A P1A 93.3(3) . . ?
C18B S2B P1B 93.2(3) . . ?
S1B P1B S2B 121.15(14) . . ?
O3'B P1B S2B 103.8(2) . . ?
O3'B P1B S1B 115.0(2) . . ?
O3'B P1B O4B 103.9(3) . . ?
O4B P1B S2B 97.7(2) . . ?
O4B P1B S1B 112.7(2) . . ?
C18D S2D P1D 93.9(3) . . ?
O2'B Si1B C26B 110.5(3) . . ?
O2'B Si1B C24B 108.1(4) . . ?
O2'B Si1B C25B 105.4(4) . . ?
C24B Si1B C26B 111.1(5) . . ?
C25B Si1B C26B 111.3(5) . . ?
C25B Si1B C24B 110.2(6) . . ?
O2'C Si1C C24C 109.9(5) . . ?
O2'C Si1C C26C 108.7(4) . . ?
O2'C Si1C C25C 105.7(5) . . ?
C26C Si1C C24C 109.1(7) . . ?
C26C Si1C C25C 110.4(8) . . ?
C25C Si1C C24C 112.9(6) . . ?
O2'D Si1D C24X 106.6(5) . . ?
O2'D Si1D C26D 107.5(6) . . ?
O2'D Si1D C25D 114.8(12) . . ?
C24X Si1D C25D 124.7(11) . . ?
C26D Si1D C24X 108.0(9) . . ?
C26D Si1D C25D 93.2(10) . . ?
C2'B O1'B C5'B 110.1(5) . . ?
C1'C O1'C C4'C 109.9(5) . . ?
C1'A O1'A C4'A 110.0(4) . . ?
C5'C O5'C H5'I 109.5 . . ?
C3'B O2'B Si1B 128.5(5) . . ?
C10C N6C H6C 117.2 . . ?
C6C N6C H6C 117.2 . . ?
C6C N6C C10C 125.6(6) . . ?
C3'A O3'A P1A 126.2(4) . . ?
C4'B O3'B P1B 126.6(4) . . ?
C5'A O5'A H5'C 109.5 . . ?
C6A N6A H6A 116.6 . . ?
C10A N6A H6A 116.6 . . ?
C10A N6A C6A 126.8(6) . . ?
C3'C O3'C P1C 126.5(4) . . ?
H1WA O1W H1WB 104.5 . . ?
C8B N7B C5B 104.4(5) . . ?
C2'A O2'A Si1A 125.2(4) . . ?
C2'A O2'A Si1Z 125.5(5) . . ?
C17B O4B P1B 113.4(5) . . ?
C4B N9B C2'B 130.7(6) . . ?
C8B N9B C2'B 123.8(6) . . ?
C8B N9B C4B 105.5(5) . . ?
C17C O4C P1C 112.8(5) . . ?
C8A N7A C5A 103.7(6) . . ?
C17A O4A P1A 112.9(5) . . ?
C3'D O3'D P1D 128.2(5) . . ?
C6B N6B H6B 116.9 . . ?
C6B N6B C10B 126.3(6) . . ?
C10B N6B H6B 116.9 . . ?
C1'D O1'D C4'D 109.6(5) . . ?
C17D O4D P1D 113.8(5) . . ?
C6D N1D C2D 119.2(6) . . ?
C6C N1C C2C 117.9(6) . . ?
N7B C5B C6B 132.8(6) . . ?
C4B C5B N7B 110.0(5) . . ?
C4B C5B C6B 117.2(6) . . ?
C2'D O2'D Si1D 132.6(6) . . ?
C2'D O2'D Si1X 107.3(6) . . ?
C8C N7C C5C 102.7(6) . . ?
C4C N3C C2C 111.7(6) . . ?
C4A N9A C1'A 127.5(6) . . ?
C8A N9A C4A 104.7(5) . . ?
C8A N9A C1'A 127.7(6) . . ?
N3A C4A N9A 127.9(6) . . ?
N3A C4A C5A 126.5(6) . . ?
C5A C4A N9A 105.6(5) . . ?
H2WA O2W H2WB 104.5 . . ?
C8D N7D C5D 103.5(6) . . ?
C6A N1A C2A 118.3(6) . . ?
C5'D O5'D H5'D 109.5 . . ?
C6'B O5'B H5'G 109.5 . . ?
C4D N9D C1'D 130.5(7) . . ?
C8D N9D C4D 106.6(5) . . ?
C8D N9D C1'D 122.5(6) . . ?
C2B N3B C4B 110.8(6) . . ?
O1'B C2'B N9B 107.4(5) . . ?
O1'B C2'B H2'B 109.6 . . ?
O1'B C2'B C3'B 105.8(5) . . ?
N9B C2'B H2'B 109.6 . . ?
N9B C2'B C3'B 114.6(5) . . ?
C3'B C2'B H2'B 109.6 . . ?
C2'C O2'C Si1C 127.0(6) . . ?
C2B N1B C6B 117.8(6) . . ?
N9D C4D C5D 104.4(6) . . ?
N3D C4D N9D 129.9(6) . . ?
N3D C4D C5D 125.7(6) . . ?
O2'B C3'B C2'B 110.5(5) . . ?
O2'B C3'B H3'B 110.5 . . ?
O2'B C3'B C4'B 113.4(5) . . ?
C2'B C3'B H3'B 110.5 . . ?
C4'B C3'B C2'B 101.2(5) . . ?
C4'B C3'B H3'B 110.5 . . ?
C2D N3D C4D 112.4(6) . . ?
C6D N6D H6D 117.8 . . ?
C6D N6D C10D 124.3(6) . . ?
C10D N6D H6D 117.8 . . ?
H3WA O3W H3WB 93.3 . . ?
C4A N3A C2A 111.0(6) . . ?
N6B C6B C5B 121.3(6) . . ?
N1B C6B N6B 120.5(6) . . ?
N1B C6B C5B 118.1(6) . . ?
O10C C10C N6C 124.2(6) . . ?
O10C C10C C11C 120.6(7) . . ?
N6C C10C C11C 115.2(6) . . ?
C6C C5C N7C 131.6(6) . . ?
C4C C5C N7C 110.3(6) . . ?
C4C C5C C6C 118.1(6) . . ?
C16C C11C C10C 121.7(6) . . ?
C12C C11C C10C 118.3(7) . . ?
C12C C11C C16C 120.0(7) . . ?
N1D C6D N6D 122.7(6) . . ?
N1D C6D C5D 118.8(6) . . ?
N6D C6D C5D 118.5(6) . . ?
H23G C23C H23H 108.0 . . ?
C18C C23C H23G 109.3 . . ?
C18C C23C H23H 109.3 . . ?
C18C C23C C22C 111.5(6) . . ?
C22C C23C H23G 109.3 . . ?
C22C C23C H23H 109.3 . . ?
H4WA O4W H4WB 104.3 . . ?
C4C N9C C1'C 130.3(6) . . ?
C8C N9C C4C 106.4(5) . . ?
C8C N9C C1'C 123.2(6) . . ?
N6A C6A C5A 121.4(6) . . ?
N1A C6A N6A 119.7(6) . . ?
N1A C6A C5A 118.8(6) . . ?
C23C C18C S2C 108.5(5) . . ?
C23C C18C C19C 109.5(6) . . ?
C17C C18C S2C 104.2(5) . . ?
C17C C18C C23C 112.2(6) . . ?
C17C C18C C19C 113.9(6) . . ?
C19C C18C S2C 108.2(5) . . ?
O3'B C4'B C3'B 109.7(6) . . ?
O3'B C4'B H4'B 112.3 . . ?
O3'B C4'B C5'B 107.8(5) . . ?
C3'B C4'B H4'B 112.3 . . ?
C3'B C4'B C5'B 101.8(5) . . ?
C5'B C4'B H4'B 112.3 . . ?
N7D C5D C4D 111.5(6) . . ?
N7D C5D C6D 132.7(6) . . ?
C6D C5D C4D 115.8(6) . . ?
N9B C4B C5B 106.5(6) . . ?
N3B C4B N9B 127.4(6) . . ?
N3B C4B C5B 126.1(6) . . ?
N6C C6C C5C 120.1(6) . . ?
N1C C6C N6C 121.2(6) . . ?
N1C C6C C5C 118.7(6) . . ?
C13B C14B H14B 120.5 . . ?
C15B C14B H14B 120.5 . . ?
C15B C14B C13B 119.0(7) . . ?
O10B C10B N6B 123.0(6) . . ?
O10B C10B C11B 120.2(6) . . ?
N6B C10B C11B 116.8(6) . . ?
O1'A C4'A H4'A 110.1 . . ?
O1'A C4'A C3'A 105.5(5) . . ?
O1'A C4'A C5'A 107.4(5) . . ?
C3'A C4'A H4'A 110.1 . . ?
C3'A C4'A C5'A 113.5(5) . . ?
C5'A C4'A H4'A 110.1 . . ?
O1'C C4'C H4'C 109.1 . . ?
O1'C C4'C C3'C 104.9(6) . . ?
O1'C C4'C C5'C 109.1(5) . . ?
C3'C C4'C H4'C 109.1 . . ?
C5'C C4'C H4'C 109.1 . . ?
C5'C C4'C C3'C 115.3(6) . . ?
C16C C15C H15C 119.8 . . ?
C14C C15C H15C 119.8 . . ?
C14C C15C C16C 120.4(9) . . ?
C11C C16C C15C 118.9(7) . . ?
C11C C16C H16C 120.6 . . ?
C15C C16C H16C 120.6 . . ?
N7D C8D N9D 114.0(7) . . ?
N7D C8D H8D 123.0 . . ?
N9D C8D H8D 123.0 . . ?
O3'C C3'C C4'C 105.9(5) . . ?
O3'C C3'C H3'C 113.5 . . ?
O3'C C3'C C2'C 106.9(6) . . ?
C4'C C3'C H3'C 113.5 . . ?
C4'C C3'C C2'C 102.7(5) . . ?
C2'C C3'C H3'C 113.5 . . ?
O4C C17C C18C 110.4(6) . . ?
O4C C17C H17G 109.6 . . ?
O4C C17C H17H 109.6 . . ?
C18C C17C H17G 109.6 . . ?
C18C C17C H17H 109.6 . . ?
H17G C17C H17H 108.1 . . ?
O1'A C1'A N9A 109.4(5) . . ?
O1'A C1'A H1'A 108.1 . . ?
O1'A C1'A C2'A 106.5(5) . . ?
N9A C1'A H1'A 108.1 . . ?
N9A C1'A C2'A 116.3(5) . . ?
C2'A C1'A H1'A 108.1 . . ?
N6A C10A C11A 115.9(6) . . ?
O10A C10A N6A 122.6(6) . . ?
O10A C10A C11A 121.5(6) . . ?
C12D C11D C10D 116.6(7) . . ?
C16D C11D C12D 118.4(7) . . ?
C16D C11D C10D 125.0(6) . . ?
O5'B C6'B H6'A 109.3 . . ?
O5'B C6'B H6'B 109.3 . . ?
O5'B C6'B C5'B 111.4(6) . . ?
H6'A C6'B H6'B 108.0 . . ?
C5'B C6'B H6'A 109.3 . . ?
C5'B C6'B H6'B 109.3 . . ?
N1D C2D H2D 116.1 . . ?
N3D C2D N1D 127.9(7) . . ?
N3D C2D H2D 116.1 . . ?
H20E C20B H20F 108.0 . . ?
C19B C20B H20E 109.4 . . ?
C19B C20B H20F 109.4 . . ?
C19B C20B C21B 111.3(7) . . ?
C21B C20B H20E 109.4 . . ?
C21B C20B H20F 109.4 . . ?
N3C C4C C5C 125.0(6) . . ?
N3C C4C N9C 129.4(6) . . ?
N9C C4C C5C 105.5(6) . . ?
C23B C18B S2B 108.0(5) . . ?
C23B C18B C19B 111.1(6) . . ?
C23B C18B C17B 112.8(6) . . ?
C19B C18B S2B 108.0(5) . . ?
C17B C18B S2B 103.7(5) . . ?
C17B C18B C19B 112.8(6) . . ?
C11C C12C H12C 119.7 . . ?
C13C C12C C11C 120.7(9) . . ?
C13C C12C H12C 119.7 . . ?
C11B C16B H16B 118.9 . . ?
C11B C16B C15B 122.1(8) . . ?
C15B C16B H16B 118.9 . . ?
C18B C23B H23E 109.6 . . ?
C18B C23B H23F 109.6 . . ?
C18B C23B C22B 110.3(7) . . ?
H23E C23B H23F 108.1 . . ?
C22B C23B H23E 109.6 . . ?
C22B C23B H23F 109.6 . . ?
N7B C8B N9B 113.6(6) . . ?
N7B C8B H8B 123.2 . . ?
N9B C8B H8B 123.2 . . ?
O3'A C3'A C4'A 106.8(5) . . ?
O3'A C3'A H3'A 113.3 . . ?
O3'A C3'A C2'A 107.5(6) . . ?
C4'A C3'A H3'A 113.3 . . ?
C4'A C3'A C2'A 101.8(5) . . ?
C2'A C3'A H3'A 113.3 . . ?
N1A C2A H2A 115.6 . . ?
N3A C2A N1A 128.7(6) . . ?
N3A C2A H2A 115.6 . . ?
N7A C8A N9A 116.0(6) . . ?
N7A C8A H8A 122.0 . . ?
N9A C8A H8A 122.0 . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C15A C16A C11A 120.3(8) . . ?
N7A C5A C6A 133.4(6) . . ?
C4A C5A N7A 110.0(5) . . ?
C4A C5A C6A 116.6(6) . . ?
C20B C19B C18B 111.2(6) . . ?
C20B C19B H19E 109.4 . . ?
C20B C19B H19F 109.4 . . ?
C18B C19B H19E 109.4 . . ?
C18B C19B H19F 109.4 . . ?
H19E C19B H19F 108.0 . . ?
H21G C21C H21H 107.9 . . ?
C20C C21C H21G 109.2 . . ?
C20C C21C H21H 109.2 . . ?
C22C C21C H21G 109.2 . . ?
C22C C21C H21H 109.2 . . ?
C22C C21C C20C 112.2(8) . . ?
O2'D C2'D H2'D 109.7 . . ?
O2'D C2'D C3'D 115.6(6) . . ?
O2'D C2'D C1'D 111.6(7) . . ?
C3'D C2'D H2'D 109.7 . . ?
C1'D C2'D H2'D 109.7 . . ?
C1'D C2'D C3'D 100.3(6) . . ?
C20B C21B H21E 109.3 . . ?
C20B C21B H21F 109.3 . . ?
H21E C21B H21F 107.9 . . ?
C22B C21B C20B 111.7(8) . . ?
C22B C21B H21E 109.3 . . ?
C22B C21B H21F 109.3 . . ?
N7C C8C N9C 115.1(7) . . ?
N7C C8C H8C 122.5 . . ?
N9C C8C H8C 122.5 . . ?
C11D C12D H12D 119.8 . . ?
C13D C12D C11D 120.3(8) . . ?
C13D C12D H12D 119.8 . . ?
O5'C C5'C C4'C 111.1(7) . . ?
O5'C C5'C H5'J 109.4 . . ?
O5'C C5'C H5'K 109.4 . . ?
C4'C C5'C H5'J 109.4 . . ?
C4'C C5'C H5'K 109.4 . . ?
H5'J C5'C H5'K 108.0 . . ?
H19C C19A H19D 107.9 . . ?
C18A C19A H19C 109.1 . . ?
C18A C19A H19D 109.1 . . ?
C20A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
C20A C19A C18A 112.4(7) . . ?
O5'A C5'A C4'A 112.2(5) . . ?
O5'A C5'A H5'E 109.2 . . ?
O5'A C5'A H5'F 109.2 . . ?
C4'A C5'A H5'E 109.2 . . ?
C4'A C5'A H5'F 109.2 . . ?
H5'E C5'A H5'F 107.9 . . ?
C16B C11B C10B 118.5(7) . . ?
C16B C11B C12B 117.8(7) . . ?
C12B C11B C10B 123.7(6) . . ?
O1'B C5'B C4'B 105.0(5) . . ?
O1'B C5'B C6'B 109.2(5) . . ?
O1'B C5'B H5'H 109.3 . . ?
C4'B C5'B H5'H 109.3 . . ?
C6'B C5'B C4'B 114.7(6) . . ?
C6'B C5'B H5'H 109.3 . . ?
H21A C21D H21B 108.0 . . ?
C20D C21D H21A 109.4 . . ?
C20D C21D H21B 109.4 . . ?
C22D C21D H21A 109.4 . . ?
C22D C21D H21B 109.4 . . ?
C22D C21D C20D 111.1(8) . . ?
N3B C2B N1B 130.1(7) . . ?
N3B C2B H2B 114.9 . . ?
N1B C2B H2B 114.9 . . ?
C19A C18A S2A 106.7(5) . . ?
C17A C18A S2A 105.3(5) . . ?
C17A C18A C19A 111.9(6) . . ?
C17A C18A C23A 113.6(6) . . ?
C23A C18A S2A 109.5(5) . . ?
C23A C18A C19A 109.5(7) . . ?
O3'D C3'D C2'D 108.0(7) . . ?
O3'D C3'D H3'D 112.9 . . ?
O3'D C3'D C4'D 108.3(6) . . ?
C2'D C3'D H3'D 112.9 . . ?
C4'D C3'D C2'D 101.2(5) . . ?
C4'D C3'D H3'D 112.9 . . ?
O4A C17A C18A 110.1(6) . . ?
O4A C17A H17C 109.6 . . ?
O4A C17A H17D 109.6 . . ?
C18A C17A H17C 109.6 . . ?
C18A C17A H17D 109.6 . . ?
H17C C17A H17D 108.2 . . ?
O10D C10D N6D 123.7(6) . . ?
O10D C10D C11D 122.8(6) . . ?
N6D C10D C11D 113.6(6) . . ?
O1'D C4'D C3'D 105.5(6) . . ?
O1'D C4'D H4'D 108.3 . . ?
O1'D C4'D C5'D 109.5(6) . . ?
C3'D C4'D H4'D 108.3 . . ?
C5'D C4'D C3'D 116.7(7) . . ?
C5'D C4'D H4'D 108.3 . . ?
C11D C16D H16D 119.3 . . ?
C15D C16D C11D 121.5(7) . . ?
C15D C16D H16D 119.3 . . ?
C21C C20C H20G 109.4 . . ?
C21C C20C H20H 109.4 . . ?
C21C C20C C19C 111.0(7) . . ?
H20G C20C H20H 108.0 . . ?
C19C C20C H20G 109.4 . . ?
C19C C20C H20H 109.4 . . ?
C13D C14D H14D 119.3 . . ?
C13D C14D C15D 121.5(7) . . ?
C15D C14D H14D 119.3 . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B C11B 119.8(7) . . ?
C13B C12B H12B 120.1 . . ?
C16A C11A C10A 117.4(7) . . ?
C12A C11A C10A 124.4(6) . . ?
C12A C11A C16A 118.2(7) . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.2(7) . . ?
C15A C14A H14A 120.4 . . ?
C15C C14C H14C 119.6 . . ?
C15C C14C C13C 120.8(8) . . ?
C13C C14C H14C 119.6 . . ?
C14A C13A H13A 119.3 . . ?
C14A C13A C12A 121.4(8) . . ?
C12A C13A H13A 119.3 . . ?
O1'C C1'C N9C 109.7(6) . . ?
O1'C C1'C H1'C 109.0 . . ?
O1'C C1'C C2'C 106.9(6) . . ?
N9C C1'C H1'C 109.0 . . ?
N9C C1'C C2'C 113.2(5) . . ?
C2'C C1'C H1'C 109.0 . . ?
C18C C19C H19G 109.1 . . ?
C18C C19C H19H 109.1 . . ?
C20C C19C C18C 112.3(6) . . ?
C20C C19C H19G 109.1 . . ?
C20C C19C H19H 109.1 . . ?
H19G C19C H19H 107.9 . . ?
O2'A C2'A C1'A 112.9(6) . . ?
O2'A C2'A C3'A 114.6(5) . . ?
O2'A C2'A H2'A 109.3 . . ?
C1'A C2'A C3'A 101.1(5) . . ?
C1'A C2'A H2'A 109.3 . . ?
C3'A C2'A H2'A 109.3 . . ?
O4D C17D H17A 109.7 . . ?
O4D C17D H17B 109.7 . . ?
O4D C17D C18D 109.7(6) . . ?
H17A C17D H17B 108.2 . . ?
C18D C17D H17A 109.7 . . ?
C18D C17D H17B 109.7 . . ?
C11A C12A C13A 120.0(8) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C23B C22B H22E 109.3 . . ?
C23B C22B H22F 109.3 . . ?
C21B C22B C23B 111.7(7) . . ?
C21B C22B H22E 109.3 . . ?
C21B C22B H22F 109.3 . . ?
H22E C22B H22F 107.9 . . ?
O1'D C1'D N9D 110.1(6) . . ?
O1'D C1'D C2'D 105.3(6) . . ?
O1'D C1'D H1'D 108.9 . . ?
N9D C1'D C2'D 114.6(6) . . ?
N9D C1'D H1'D 108.9 . . ?
C2'D C1'D H1'D 108.9 . . ?
C17D C18D S2D 104.8(5) . . ?
C17D C18D C23D 111.6(7) . . ?
C19D C18D S2D 107.9(5) . . ?
C19D C18D C17D 113.4(8) . . ?
C19D C18D C23D 110.4(7) . . ?
C23D C18D S2D 108.3(6) . . ?
C12D C13D H13D 119.9 . . ?
C14D C13D C12D 120.2(8) . . ?
C14D C13D H13D 119.9 . . ?
C18A C23A H23C 108.8 . . ?
C18A C23A H23D 108.8 . . ?
C18A C23A C22A 113.8(7) . . ?
H23C C23A H23D 107.7 . . ?
C22A C23A H23C 108.8 . . ?
C22A C23A H23D 108.8 . . ?
C14B C13B C12B 121.8(8) . . ?
C14B C13B H13B 119.1 . . ?
C12B C13B H13B 119.1 . . ?
C21D C20D H20A 109.7 . . ?
C21D C20D H20B 109.7 . . ?
C21D C20D C19D 110.0(8) . . ?
H20A C20D H20B 108.2 . . ?
C19D C20D H20A 109.7 . . ?
C19D C20D H20B 109.7 . . ?
O5'D C5'D C4'D 111.4(8) . . ?
O5'D C5'D H5'A 109.3 . . ?
O5'D C5'D H5'B 109.3 . . ?
C4'D C5'D H5'A 109.3 . . ?
C4'D C5'D H5'B 109.3 . . ?
H5'A C5'D H5'B 108.0 . . ?
C12C C13C C14C 119.2(8) . . ?
C12C C13C H13C 120.4 . . ?
C14C C13C H13C 120.4 . . ?
O2'C C2'C C3'C 115.2(6) . . ?
O2'C C2'C C1'C 112.5(7) . . ?
O2'C C2'C H2'C 109.8 . . ?
C3'C C2'C H2'C 109.8 . . ?
C1'C C2'C C3'C 99.5(5) . . ?
C1'C C2'C H2'C 109.8 . . ?
Si1D C24X H24A 109.5 . . ?
Si1D C24X H24B 109.5 . . ?
Si1D C24X H24C 109.5 . . ?
H24D C24X H24E 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
H24A C24X H24B 109.5 . . ?
H24A C24X H24C 109.5 . . ?
H24B C24X H24C 109.5 . . ?
Si1X C24X H24D 109.5 . . ?
Si1X C24X H24E 109.5 . . ?
Si1X C24X H24F 109.5 . . ?
C14B C15B C16B 119.4(8) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
C21D C22D H22A 109.5 . . ?
C21D C22D H22B 109.5 . . ?
C21D C22D C23D 110.8(7) . . ?
H22A C22D H22B 108.1 . . ?
C23D C22D H22A 109.5 . . ?
C23D C22D H22B 109.5 . . ?
C18D C19D C20D 113.3(7) . . ?
C18D C19D H19A 108.9 . . ?
C18D C19D H19B 108.9 . . ?
C20D C19D H19A 108.9 . . ?
C20D C19D H19B 108.9 . . ?
H19A C19D H19B 107.7 . . ?
C16D C15D C14D 118.1(8) . . ?
C16D C15D H15D 120.9 . . ?
C14D C15D H15D 120.9 . . ?
Si1C C24C H24P 109.5 . . ?
Si1C C24C H24Q 109.5 . . ?
Si1C C24C H24R 109.5 . . ?
H24P C24C H24Q 109.5 . . ?
H24P C24C H24R 109.5 . . ?
H24Q C24C H24R 109.5 . . ?
C23C C22C H22G 109.3 . . ?
C23C C22C H22H 109.3 . . ?
C21C C22C C23C 111.8(7) . . ?
C21C C22C H22G 109.3 . . ?
C21C C22C H22H 109.3 . . ?
H22G C22C H22H 107.9 . . ?
C27B C26B Si1B 109.0(6) . . ?
C27B C26B C28Y 123.6(15) . . ?
C27B C26B C29Y 83(3) . . ?
C29B C26B Si1B 108.5(7) . . ?
C29B C26B C27B 111.6(10) . . ?
C29B C26B C28B 112.8(12) . . ?
C28B C26B Si1B 107.3(9) . . ?
C28B C26B C27B 107.5(9) . . ?
C28Y C26B Si1B 122.3(15) . . ?
C28Y C26B C29Y 104(3) . . ?
C29Y C26B Si1B 105(2) . . ?
C18D C23D H23A 109.3 . . ?
C18D C23D H23B 109.3 . . ?
C22D C23D C18D 111.8(7) . . ?
C22D C23D H23A 109.3 . . ?
C22D C23D H23B 109.3 . . ?
H23A C23D H23B 107.9 . . ?
O4B C17B C18B 109.8(6) . . ?
O4B C17B H17E 109.7 . . ?
O4B C17B H17F 109.7 . . ?
C18B C17B H17E 109.7 . . ?
C18B C17B H17F 109.7 . . ?
H17E C17B H17F 108.2 . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A C16A 120.8(8) . . ?
C14A C15A H15A 119.6 . . ?
Si1B C24B H24M 109.5 . . ?
Si1B C24B H24N 109.5 . . ?
Si1B C24B H24O 109.5 . . ?
H24M C24B H24N 109.5 . . ?
H24M C24B H24O 109.5 . . ?
H24N C24B H24O 109.5 . . ?
Si1B C25B H25M 109.5 . . ?
Si1B C25B H25N 109.5 . . ?
Si1B C25B H25O 109.5 . . ?
H25M C25B H25N 109.5 . . ?
H25M C25B H25O 109.5 . . ?
H25N C25B H25O 109.5 . . ?
C19A C20A H20C 109.4 . . ?
C19A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C21A C20A C19A 111.0(7) . . ?
C21A C20A H20C 109.4 . . ?
C21A C20A H20D 109.4 . . ?
H28S C28C H28T 109.5 . . ?
H28S C28C H28U 109.5 . . ?
H28T C28C H28U 109.5 . . ?
C26C C28C H28S 109.5 . . ?
C26C C28C H28T 109.5 . . ?
C26C C28C H28U 109.5 . . ?
H29S C29C H29T 109.5 . . ?
H29S C29C H29U 109.5 . . ?
H29T C29C H29U 109.5 . . ?
C26C C29C H29S 109.5 . . ?
C26C C29C H29T 109.5 . . ?
C26C C29C H29U 109.5 . . ?
C23A C22A H22C 109.4 . . ?
C23A C22A H22D 109.4 . . ?
H22C C22A H22D 108.0 . . ?
C21A C22A C23A 111.2(7) . . ?
C21A C22A H22C 109.4 . . ?
C21A C22A H22D 109.4 . . ?
C20A C21A H21C 109.3 . . ?
C20A C21A H21D 109.3 . . ?
C22A C21A C20A 111.7(8) . . ?
C22A C21A H21C 109.3 . . ?
C22A C21A H21D 109.3 . . ?
H21C C21A H21D 107.9 . . ?
C26B C27B H27M 109.5 . . ?
C26B C27B H27N 109.5 . . ?
C26B C27B H27O 109.5 . . ?
H27M C27B H27N 109.5 . . ?
H27M C27B H27O 109.5 . . ?
H27N C27B H27O 109.5 . . ?
C26B C29B H29M 109.5 . . ?
C26B C29B H29N 109.5 . . ?
C26B C29B H29O 109.5 . . ?
H29M C29B H29N 109.5 . . ?
H29M C29B H29O 109.5 . . ?
H29N C29B H29O 109.5 . . ?
C28C C26C Si1C 108.5(10) . . ?
C29C C26C Si1C 104.3(12) . . ?
C29C C26C C28C 115.7(12) . . ?
C27C C26C Si1C 107.2(10) . . ?
C27C C26C C28C 109.2(14) . . ?
C27C C26C C29C 111.4(15) . . ?
Si1C C25C H25P 109.5 . . ?
Si1C C25C H25Q 109.5 . . ?
Si1C C25C H25R 109.5 . . ?
H25P C25C H25Q 109.5 . . ?
H25P C25C H25R 109.5 . . ?
H25Q C25C H25R 109.5 . . ?
O2'A Si1A C25A 108.9(4) . . ?
O2'A Si1A C24A 112.4(6) . . ?
O2'A Si1A C26A 102.8(5) . . ?
C25A Si1A C26A 116.3(7) . . ?
C24A Si1A C25A 103.8(7) . . ?
C24A Si1A C26A 112.8(9) . . ?
C29D C26D Si1D 111.9(17) . . ?
C29D C26D C27D 112(2) . . ?
C29D C26D C28D 111(2) . . ?
C27D C26D Si1D 107.0(15) . . ?
C28D C26D Si1D 107.9(16) . . ?
C28D C26D C27D 107(2) . . ?
Si1A C25A H25G 109.5 . . ?
Si1A C25A H25H 109.5 . . ?
Si1A C25A H25I 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
H25J C25A H25K 109.5 . . ?
H25J C25A H25L 109.5 . . ?
H25K C25A H25L 109.5 . . ?
Si1Z C25A H25J 109.5 . . ?
Si1Z C25A H25K 109.5 . . ?
Si1Z C25A H25L 109.5 . . ?
Si1A C24A H24G 109.5 . . ?
Si1A C24A H24H 109.5 . . ?
Si1A C24A H24I 109.5 . . ?
H24G C24A H24H 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
C26B C28B H28M 109.5 . . ?
C26B C28B H28N 109.5 . . ?
C26B C28B H28O 109.5 . . ?
H28M C28B H28N 109.5 . . ?
H28M C28B H28O 109.5 . . ?
H28N C28B H28O 109.5 . . ?
Si1D C25D H25A 109.5 . . ?
Si1D C25D H25B 109.5 . . ?
Si1D C25D H25C 109.5 . . ?
H25A C25D H25B 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
C26C C27C H27P 109.5 . . ?
C26C C27C H27Q 109.5 . . ?
C26C C27C H27R 109.5 . . ?
H27P C27C H27Q 109.5 . . ?
H27P C27C H27R 109.5 . . ?
H27Q C27C H27R 109.5 . . ?
C29A C26A Si1A 104.8(8) . . ?
C29A C26A C27A 108.0(13) . . ?
C27A C26A Si1A 102.3(10) . . ?
C28A C26A Si1A 107.3(13) . . ?
C28A C26A C29A 116.2(14) . . ?
C28A C26A C27A 116.8(12) . . ?
H25D C25X H25E 109.5 . . ?
H25D C25X H25F 109.5 . . ?
H25E C25X H25F 109.5 . . ?
Si1X C25X H25D 109.5 . . ?
Si1X C25X H25E 109.5 . . ?
Si1X C25X H25F 109.5 . . ?
C26D C29D H29A 109.5 . . ?
C26D C29D H29B 109.5 . . ?
C26D C29D H29C 109.5 . . ?
H29A C29D H29B 109.5 . . ?
H29A C29D H29C 109.5 . . ?
H29B C29D H29C 109.5 . . ?
C26D C27D H27A 109.5 . . ?
C26D C27D H27B 109.5 . . ?
C26D C27D H27C 109.5 . . ?
H27A C27D H27B 109.5 . . ?
H27A C27D H27C 109.5 . . ?
H27B C27D H27C 109.5 . . ?
C26A C29A H29G 109.5 . . ?
C26A C29A H29H 109.5 . . ?
C26A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
H29J C29A H29K 109.5 . . ?
H29J C29A H29L 109.5 . . ?
H29K C29A H29L 109.5 . . ?
C26Z C29A H29J 109.5 . . ?
C26Z C29A H29K 109.5 . . ?
C26Z C29A H29L 109.5 . . ?
C26A C27A H27G 109.5 . . ?
C26A C27A H27H 109.5 . . ?
C26A C27A H27I 109.5 . . ?
H27G C27A H27H 109.5 . . ?
H27G C27A H27I 109.5 . . ?
H27H C27A H27I 109.5 . . ?
H27J C27A H27K 109.5 . . ?
H27J C27A H27L 109.5 . . ?
H27K C27A H27L 109.5 . . ?
C26Z C27A H27J 109.5 . . ?
C26Z C27A H27K 109.5 . . ?
C26Z C27A H27L 109.5 . . ?
H24J C24Z H24K 109.5 . . ?
H24J C24Z H24L 109.5 . . ?
H24K C24Z H24L 109.5 . . ?
Si1Z C24Z H24J 109.5 . . ?
Si1Z C24Z H24K 109.5 . . ?
Si1Z C24Z H24L 109.5 . . ?
O2'A Si1Z C25A 113.5(4) . . ?
O2'A Si1Z C24Z 111.6(6) . . ?
O2'A Si1Z C26Z 99.3(6) . . ?
C25A Si1Z C26Z 107.2(7) . . ?
C24Z Si1Z C25A 111.4(8) . . ?
C24Z Si1Z C26Z 113.2(7) . . ?
O2'D Si1X C24X 107.6(4) . . ?
O2'D Si1X C25X 114.0(8) . . ?
O2'D Si1X C26X 96.9(7) . . ?
C24X Si1X C25X 111.7(10) . . ?
C24X Si1X C26X 112.0(7) . . ?
C26X Si1X C25X 113.7(9) . . ?
C26A C28A H28G 109.5 . . ?
C26A C28A H28H 109.5 . . ?
C26A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C29A C26Z Si1Z 107.6(9) . . ?
C27A C26Z C29A 99.4(11) . . ?
C27A C26Z Si1Z 108.7(11) . . ?
C28Z C26Z C29A 113.8(14) . . ?
C28Z C26Z C27A 114.0(14) . . ?
C28Z C26Z Si1Z 112.3(15) . . ?
C28X C26X Si1X 95.5(12) . . ?
C27X C26X Si1X 108.7(16) . . ?
C27X C26X C28X 115.0(15) . . ?
C29X C26X Si1X 112.1(12) . . ?
C29X C26X C28X 119.9(18) . . ?
C29X C26X C27X 105.2(19) . . ?
C26D C28D H28A 109.5 . . ?
C26D C28D H28B 109.5 . . ?
C26D C28D H28C 109.5 . . ?
H28A C28D H28B 109.5 . . ?
H28A C28D H28C 109.5 . . ?
H28B C28D H28C 109.5 . . ?
C26X C28X H28D 109.5 . . ?
C26X C28X H28E 109.5 . . ?
C26X C28X H28F 109.5 . . ?
H28D C28X H28E 109.5 . . ?
H28D C28X H28F 109.5 . . ?
H28E C28X H28F 109.5 . . ?
C26B C28Y H28P 109.5 . . ?
C26B C28Y H28Q 109.5 . . ?
C26B C28Y H28R 109.5 . . ?
H28P C28Y H28Q 109.5 . . ?
H28P C28Y H28R 109.5 . . ?
H28Q C28Y H28R 109.5 . . ?
C26B C29Y H29P 109.5 . . ?
C26B C29Y H29Q 109.5 . . ?
C26B C29Y H29R 109.5 . . ?
H29P C29Y H29Q 109.5 . . ?
H29P C29Y H29R 109.5 . . ?
H29Q C29Y H29R 109.5 . . ?
C26X C27X H27D 109.5 . . ?
C26X C27X H27E 109.5 . . ?
C26X C27X H27F 109.5 . . ?
H27D C27X H27E 109.5 . . ?
H27D C27X H27F 109.5 . . ?
H27E C27X H27F 109.5 . . ?
N1C C2C H2C 115.8 . . ?
N3C C2C N1C 128.5(7) . . ?
N3C C2C H2C 115.8 . . ?
C26X C29X H29D 109.5 . . ?
C26X C29X H29E 109.5 . . ?
C26X C29X H29F 109.5 . . ?
H29D C29X H29E 109.5 . . ?
H29D C29X H29F 109.5 . . ?
H29E C29X H29F 109.5 . . ?
C26Z C28Z H28J 109.5 . . ?
C26Z C28Z H28K 109.5 . . ?
C26Z C28Z H28L 109.5 . . ?
H28J C28Z H28K 109.5 . . ?
H28J C28Z H28L 109.5 . . ?
H28K C28Z H28L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1D S2D C18D C17D 20.4(5) . . . . ?
P1D S2D C18D C19D -100.7(7) . . . . ?
P1D S2D C18D C23D 139.7(5) . . . . ?
P1D O3'D C3'D C2'D 114.6(6) . . . . ?
P1D O3'D C3'D C4'D -136.6(6) . . . . ?
P1D O4D C17D C18D 51.0(7) . . . . ?
P1A S2A C18A C19A 138.4(5) . . . . ?
P1A S2A C18A C17A 19.3(5) . . . . ?
P1A S2A C18A C23A -103.2(6) . . . . ?
P1A O3'A C3'A C4'A -137.6(5) . . . . ?
P1A O3'A C3'A C2'A 113.8(5) . . . . ?
P1A O4A C17A C18A 51.8(6) . . . . ?
P1C S2C C18C C23C 140.2(5) . . . . ?
P1C S2C C18C C17C 20.5(5) . . . . ?
P1C S2C C18C C19C -101.1(5) . . . . ?
P1C O3'C C3'C C4'C -138.0(5) . . . . ?
P1C O3'C C3'C C2'C 112.9(6) . . . . ?
P1C O4C C17C C18C 52.7(7) . . . . ?
S2C P1C O3'C C3'C -144.4(6) . . . . ?
S2C P1C O4C C17C -31.1(5) . . . . ?
S2C C18C C17C O4C -44.6(6) . . . . ?
S2C C18C C19C C20C -173.6(6) . . . . ?
S2A P1A O3'A C3'A -132.9(5) . . . . ?
S2A P1A O4A C17A -31.5(5) . . . . ?
S2A C18A C17A O4A -43.1(6) . . . . ?
S2A C18A C23A C22A -169.7(6) . . . . ?
S2B P1B O3'B C4'B -126.1(6) . . . . ?
S2B P1B O4B C17B -29.0(5) . . . . ?
S2B C18B C23B C22B 173.2(5) . . . . ?
S2B C18B C19B C20B -174.1(6) . . . . ?
S2B C18B C17B O4B -46.4(6) . . . . ?
P1B S2B C18B C23B 143.1(5) . . . . ?
P1B S2B C18B C19B -96.7(5) . . . . ?
P1B S2B C18B C17B 23.2(5) . . . . ?
P1B O3'B C4'B C3'B 102.3(6) . . . . ?
P1B O3'B C4'B C5'B -147.7(5) . . . . ?
P1B O4B C17B C18B 52.1(7) . . . . ?
S1A P1A O3'A C3'A 0.8(6) . . . . ?
S1A P1A O4A C17A -159.6(4) . . . . ?
S1D P1D O3'D C3'D -12.8(7) . . . . ?
S1D P1D O4D C17D -159.0(5) . . . . ?
S1C P1C O3'C C3'C -9.8(7) . . . . ?
S1C P1C O4C C17C -160.3(4) . . . . ?
S2D P1D O3'D C3'D -147.4(6) . . . . ?
S2D P1D O4D C17D -30.2(6) . . . . ?
S2D C18D C19D C20D -171.9(8) . . . . ?
S2D C18D C23D C22D 172.0(7) . . . . ?
S1B P1B O3'B C4'B 8.5(7) . . . . ?
S1B P1B O4B C17B -157.5(4) . . . . ?
Si1B O2'B C3'B C2'B 138.2(5) . . . . ?
Si1B O2'B C3'B C4'B -108.9(6) . . . . ?
Si1C O2'C C2'C C3'C -100.3(7) . . . . ?
Si1C O2'C C2'C C1'C 146.6(5) . . . . ?
Si1D O2'D C2'D C3'D -96.3(8) . . . . ?
Si1D O2'D C2'D C1'D 150.0(6) . . . . ?
O1'B C2'B C3'B O2'B 153.1(5) . . . . ?
O1'B C2'B C3'B C4'B 32.7(6) . . . . ?
O10C C10C C11C C16C -160.5(7) . . . . ?
O10C C10C C11C C12C 18.4(10) . . . . ?
O1'C C4'C C3'C O3'C -84.1(6) . . . . ?
O1'C C4'C C3'C C2'C 27.9(7) . . . . ?
O1'C C4'C C5'C O5'C -59.0(8) . . . . ?
O1'C C1'C C2'C O2'C 159.0(6) . . . . ?
O1'C C1'C C2'C C3'C 36.6(7) . . . . ?
O1'A C4'A C3'A O3'A -81.1(6) . . . . ?
O1'A C4'A C3'A C2'A 31.5(6) . . . . ?
O1'A C4'A C5'A O5'A 59.2(7) . . . . ?
O1'A C1'A C2'A O2'A 155.0(5) . . . . ?
O1'A C1'A C2'A C3'A 32.2(6) . . . . ?
O2'B Si1B C26B C27B -167.0(7) . . . . ?
O2'B Si1B C26B C29B -45.2(11) . . . . ?
O2'B Si1B C26B C28B 77.0(10) . . . . ?
O2'B Si1B C26B C28Y 38(3) . . . . ?
O2'B Si1B C26B C29Y -80(2) . . . . ?
O2'B C3'B C4'B O3'B -43.7(7) . . . . ?
O2'B C3'B C4'B C5'B -157.6(5) . . . . ?
N6C C10C C11C C16C 21.0(9) . . . . ?
N6C C10C C11C C12C -160.1(7) . . . . ?
O3'A P1A O4A C17A 74.3(5) . . . . ?
O3'A C3'A C2'A O2'A -47.8(7) . . . . ?
O3'A C3'A C2'A C1'A 73.9(6) . . . . ?
O10B C10B C11B C16B 0.3(11) . . . . ?
O10B C10B C11B C12B -179.8(8) . . . . ?
O3'B P1B O4B C17B 77.4(5) . . . . ?
O3'B C4'B C5'B O1'B -82.3(6) . . . . ?
O3'B C4'B C5'B C6'B 157.8(5) . . . . ?
N6A C6A C5A N7A -0.3(11) . . . . ?
N6A C6A C5A C4A 178.5(6) . . . . ?
N6A C10A C11A C16A 169.1(7) . . . . ?
N6A C10A C11A C12A -10.7(11) . . . . ?
O3'C P1C O4C C17C 73.1(6) . . . . ?
O3'C C3'C C2'C O2'C -47.5(8) . . . . ?
O3'C C3'C C2'C C1'C 73.0(6) . . . . ?
N7B C5B C6B N6B -1.9(11) . . . . ?
N7B C5B C6B N1B -179.8(6) . . . . ?
N7B C5B C4B N9B 0.1(7) . . . . ?
N7B C5B C4B N3B 179.4(6) . . . . ?
O2'A Si1A C26A C29A 61.5(9) . . . . ?
O2'A Si1A C26A C27A 174.1(9) . . . . ?
O2'A Si1A C26A C28A -62.5(12) . . . . ?
O2'A Si1Z C26Z C29A -62.8(8) . . . . ?
O2'A Si1Z C26Z C27A -169.6(9) . . . . ?
O2'A Si1Z C26Z C28Z 63.3(13) . . . . ?
O4B P1B O3'B C4'B 132.2(6) . . . . ?
N9B C2'B C3'B O2'B -88.8(7) . . . . ?
N9B C2'B C3'B C4'B 150.8(6) . . . . ?
O4C P1C O3'C C3'C 114.2(6) . . . . ?
O4A P1A O3'A C3'A 125.4(6) . . . . ?
O3'D P1D O4D C17D 75.2(6) . . . . ?
O3'D C3'D C4'D O1'D -82.8(6) . . . . ?
O3'D C3'D C4'D C5'D 155.5(6) . . . . ?
N6B C10B C11B C16B -179.6(7) . . . . ?
N6B C10B C11B C12B 0.3(10) . . . . ?
O1'D C4'D C5'D O5'D -59.3(9) . . . . ?
O4D P1D O3'D C3'D 111.3(7) . . . . ?
O4D C17D C18D S2D -43.3(7) . . . . ?
O4D C17D C18D C19D 74.2(8) . . . . ?
O4D C17D C18D C23D -160.3(6) . . . . ?
N1D C6D C5D N7D 175.6(7) . . . . ?
N1D C6D C5D C4D -3.2(9) . . . . ?
C5B N7B C8B N9B -1.0(7) . . . . ?
O2'D Si1D C26D C29D -64.5(18) . . . . ?
O2'D Si1D C26D C27D 171.9(17) . . . . ?
O2'D Si1D C26D C28D 57.6(18) . . . . ?
O2'D C2'D C3'D O3'D -47.4(8) . . . . ?
O2'D C2'D C3'D C4'D -161.0(7) . . . . ?
O2'D C2'D C1'D O1'D 161.0(6) . . . . ?
O2'D C2'D C1'D N9D -77.9(8) . . . . ?
O2'D Si1X C26X C28X -61.4(11) . . . . ?
O2'D Si1X C26X C27X 179.9(13) . . . . ?
O2'D Si1X C26X C29X 64.0(15) . . . . ?
N7C C5C C6C N6C -3.9(10) . . . . ?
N7C C5C C6C N1C 176.1(6) . . . . ?
N7C C5C C4C N3C -179.6(6) . . . . ?
N7C C5C C4C N9C 0.6(7) . . . . ?
O10A C10A C11A C16A -9.8(11) . . . . ?
O10A C10A C11A C12A 170.5(8) . . . . ?
N9A C4A N3A C2A -180.0(7) . . . . ?
N9A C4A C5A N7A -0.2(7) . . . . ?
N9A C4A C5A C6A -179.3(5) . . . . ?
N9A C1'A C2'A O2'A -82.8(7) . . . . ?
N9A C1'A C2'A C3'A 154.4(6) . . . . ?
C4A N9A C1'A O1'A 69.2(8) . . . . ?
C4A N9A C1'A C2'A -51.4(9) . . . . ?
C4A N9A C8A N7A 0.3(8) . . . . ?
C4A N3A C2A N1A 0.2(10) . . . . ?
N1A C6A C5A N7A 179.9(7) . . . . ?
N1A C6A C5A C4A -1.3(9) . . . . ?
O5'B C6'B C5'B O1'B 52.6(7) . . . . ?
O5'B C6'B C5'B C4'B 170.1(5) . . . . ?
N9D C4D N3D C2D -178.5(7) . . . . ?
N9D C4D C5D N7D 1.4(7) . . . . ?
N9D C4D C5D C6D -179.5(5) . . . . ?
C2'B O1'B C5'B C4'B -13.0(6) . . . . ?
C2'B O1'B C5'B C6'B 110.5(6) . . . . ?
C2'B N9B C4B C5B -177.8(6) . . . . ?
C2'B N9B C4B N3B 2.9(11) . . . . ?
C2'B N9B C8B N7B 178.5(6) . . . . ?
C2'B C3'B C4'B O3'B 74.6(6) . . . . ?
C2'B C3'B C4'B C5'B -39.3(6) . . . . ?
O2'C Si1C C26C C28C 61.6(12) . . . . ?
O2'C Si1C C26C C29C -62.3(10) . . . . ?
O2'C Si1C C26C C27C 179.5(12) . . . . ?
C4D N9D C8D N7D 1.3(9) . . . . ?
C4D N9D C1'D O1'D 42.9(10) . . . . ?
C4D N9D C1'D C2'D -75.6(10) . . . . ?
C4D N3D C2D N1D -1.3(10) . . . . ?
C3'B C4'B C5'B O1'B 33.0(6) . . . . ?
C3'B C4'B C5'B C6'B -86.9(7) . . . . ?
N3D C4D C5D N7D -179.4(6) . . . . ?
N3D C4D C5D C6D -0.3(10) . . . . ?
N6D C6D C5D N7D -4.0(11) . . . . ?
N6D C6D C5D C4D 177.1(6) . . . . ?
N3A C4A C5A N7A -179.6(6) . . . . ?
N3A C4A C5A C6A 1.3(10) . . . . ?
C6B N6B C10B O10B -6.2(11) . . . . ?
C6B N6B C10B C11B 173.7(6) . . . . ?
C6B C5B C4B N9B 179.9(5) . . . . ?
C6B C5B C4B N3B -0.8(10) . . . . ?
C6B N1B C2B N3B 1.4(11) . . . . ?
C10C N6C C6C N1C 16.1(9) . . . . ?
C10C N6C C6C C5C -163.9(6) . . . . ?
C10C C11C C16C C15C -179.0(7) . . . . ?
C10C C11C C12C C13C 179.9(8) . . . . ?
C5C N7C C8C N9C -0.6(8) . . . . ?
C11C C12C C13C C14C 0.1(15) . . . . ?
C6D N1D C2D N3D -2.1(11) . . . . ?
C6D N6D C10D O10D 10.1(10) . . . . ?
C6D N6D C10D C11D -170.5(6) . . . . ?
C23C C18C C17C O4C -161.8(6) . . . . ?
C23C C18C C19C C20C -55.5(9) . . . . ?
N9C C1'C C2'C O2'C -80.1(8) . . . . ?
N9C C1'C C2'C C3'C 157.5(6) . . . . ?
C6A N6A C10A O10A -10.5(11) . . . . ?
C6A N6A C10A C11A 170.6(6) . . . . ?
C6A N1A C2A N3A -0.3(11) . . . . ?
C18C C23C C22C C21C -55.1(10) . . . . ?
C5D N7D C8D N9D -0.4(8) . . . . ?
C5D C4D N3D C2D 2.5(9) . . . . ?
C4B N9B C2'B O1'B 65.1(8) . . . . ?
C4B N9B C2'B C3'B -52.1(9) . . . . ?
C4B N9B C8B N7B 1.1(8) . . . . ?
C4B C5B C6B N6B 178.4(6) . . . . ?
C4B C5B C6B N1B 0.5(9) . . . . ?
C4B N3B C2B N1B -1.6(10) . . . . ?
C6C N6C C10C O10C 11.7(10) . . . . ?
C6C N6C C10C C11C -169.8(6) . . . . ?
C6C N1C C2C N3C -0.7(10) . . . . ?
C6C C5C C4C N3C 0.2(9) . . . . ?
C6C C5C C4C N9C -179.6(5) . . . . ?
C10B N6B C6B C5B 168.4(6) . . . . ?
C10B N6B C6B N1B -13.8(10) . . . . ?
C10B C11B C12B C13B -178.9(8) . . . . ?
C4'A O1'A C1'A N9A -139.7(5) . . . . ?
C4'A O1'A C1'A C2'A -13.2(7) . . . . ?
C4'A C3'A C2'A O2'A -159.8(6) . . . . ?
C4'A C3'A C2'A C1'A -38.1(6) . . . . ?
C4'C O1'C C1'C N9C -143.6(6) . . . . ?
C4'C O1'C C1'C C2'C -20.5(7) . . . . ?
C4'C C3'C C2'C O2'C -158.7(6) . . . . ?
C4'C C3'C C2'C C1'C -38.3(7) . . . . ?
C15C C14C C13C C12C 0.1(15) . . . . ?
C16C C11C C12C C13C -1.2(13) . . . . ?
C16C C15C C14C C13C 0.9(14) . . . . ?
C8D N7D C5D C4D -0.6(8) . . . . ?
C8D N7D C5D C6D -179.5(7) . . . . ?
C8D N9D C4D N3D 179.3(7) . . . . ?
C8D N9D C4D C5D -1.5(7) . . . . ?
C8D N9D C1'D O1'D -145.4(7) . . . . ?
C8D N9D C1'D C2'D 96.1(9) . . . . ?
C3'C C4'C C5'C O5'C 58.7(8) . . . . ?
C17C C18C C19C C20C 71.1(9) . . . . ?
C1'A O1'A C4'A C3'A -12.0(7) . . . . ?
C1'A O1'A C4'A C5'A 109.4(6) . . . . ?
C1'A N9A C4A N3A 0.3(11) . . . . ?
C1'A N9A C4A C5A -179.0(6) . . . . ?
C1'A N9A C8A N7A 179.3(6) . . . . ?
C10A N6A C6A N1A -11.5(10) . . . . ?
C10A N6A C6A C5A 168.7(6) . . . . ?
C10A C11A C12A C13A -177.1(8) . . . . ?
C11D C12D C13D C14D -0.4(12) . . . . ?
C11D C16D C15D C14D 1.1(11) . . . . ?
C2D N1D C6D N6D -176.0(6) . . . . ?
C2D N1D C6D C5D 4.3(9) . . . . ?
C20B C21B C22B C23B 55.6(11) . . . . ?
C4C N3C C2C N1C -2.4(10) . . . . ?
C4C C5C C6C N6C 176.4(6) . . . . ?
C4C C5C C6C N1C -3.6(9) . . . . ?
C4C N9C C8C N7C 1.0(8) . . . . ?
C4C N9C C1'C O1'C 39.6(9) . . . . ?
C4C N9C C1'C C2'C -79.7(9) . . . . ?
C18B C23B C22B C21B -55.6(10) . . . . ?
C12C C11C C16C C15C 2.1(11) . . . . ?
C16B C11B C12B C13B 1.0(14) . . . . ?
C23B C18B C19B C20B -55.9(9) . . . . ?
C23B C18B C17B O4B -163.0(6) . . . . ?
C8B N7B C5B C6B -179.2(7) . . . . ?
C8B N7B C5B C4B 0.5(7) . . . . ?
C8B N9B C2'B O1'B -111.6(7) . . . . ?
C8B N9B C2'B C3'B 131.2(6) . . . . ?
C8B N9B C4B C5B -0.6(7) . . . . ?
C8B N9B C4B N3B -179.9(6) . . . . ?
C3'A C4'A C5'A O5'A 175.4(5) . . . . ?
C2A N1A C6A N6A -179.0(6) . . . . ?
C2A N1A C6A C5A 0.8(9) . . . . ?
C8A N7A C5A C4A 0.4(7) . . . . ?
C8A N7A C5A C6A 179.3(7) . . . . ?
C8A N9A C4A N3A 179.3(6) . . . . ?
C8A N9A C4A C5A 0.0(7) . . . . ?
C8A N9A C1'A O1'A -109.5(7) . . . . ?
C8A N9A C1'A C2'A 129.8(7) . . . . ?
C16A C11A C12A C13A 3.2(13) . . . . ?
C5A N7A C8A N9A -0.4(8) . . . . ?
C5A C4A N3A C2A -0.7(9) . . . . ?
C19B C20B C21B C22B -55.8(10) . . . . ?
C19B C18B C23B C22B 55.0(8) . . . . ?
C19B C18B C17B O4B 70.2(7) . . . . ?
C21C C20C C19C C18C 55.5(10) . . . . ?
C2'D O2'D Si1X C24X 75.5(7) . . . . ?
C2'D O2'D Si1X C25X -48.9(10) . . . . ?
C2'D O2'D Si1X C26X -168.7(7) . . . . ?
C2'D C3'D C4'D O1'D 30.6(7) . . . . ?
C2'D C3'D C4'D C5'D -91.2(8) . . . . ?
C21B C20B C19B C18B 55.2(9) . . . . ?
C8C N7C C5C C6C -179.8(7) . . . . ?
C8C N7C C5C C4C -0.1(7) . . . . ?
C8C N9C C4C N3C 179.3(7) . . . . ?
C8C N9C C4C C5C -0.9(7) . . . . ?
C8C N9C C1'C O1'C -145.3(6) . . . . ?
C8C N9C C1'C C2'C 95.4(8) . . . . ?
C12D C11D C10D O10D 21.0(10) . . . . ?
C12D C11D C10D N6D -158.4(6) . . . . ?
C12D C11D C16D C15D -0.3(10) . . . . ?
C5'C C4'C C3'C O3'C 155.9(6) . . . . ?
C5'C C4'C C3'C C2'C -92.1(7) . . . . ?
C19A C18A C17A O4A -158.6(6) . . . . ?
C19A C18A C23A C22A -53.0(9) . . . . ?
C19A C20A C21A C22A 55.5(10) . . . . ?
C5'A C4'A C3'A O3'A 161.6(5) . . . . ?
C5'A C4'A C3'A C2'A -85.8(6) . . . . ?
C11B C16B C15B C14B -0.6(17) . . . . ?
C11B C12B C13B C14B -0.1(15) . . . . ?
C5'B O1'B C2'B N9B -135.3(5) . . . . ?
C5'B O1'B C2'B C3'B -12.5(6) . . . . ?
C21D C20D C19D C18D 54.7(12) . . . . ?
C21D C22D C23D C18D -56.6(11) . . . . ?
C2B N3B C4B N9B -179.6(6) . . . . ?
C2B N3B C4B C5B 1.3(9) . . . . ?
C2B N1B C6B N6B -178.6(6) . . . . ?
C2B N1B C6B C5B -0.7(9) . . . . ?
C18A C19A C20A C21A -56.4(10) . . . . ?
C18A C23A C22A C21A 53.5(10) . . . . ?
C3'D C2'D C1'D O1'D 38.0(7) . . . . ?
C3'D C2'D C1'D N9D 159.2(7) . . . . ?
C3'D C4'D C5'D O5'D 60.3(8) . . . . ?
C17A C18A C23A C22A 72.9(9) . . . . ?
C10D N6D C6D N1D 15.0(10) . . . . ?
C10D N6D C6D C5D -165.4(6) . . . . ?
C10D C11D C12D C13D 178.6(7) . . . . ?
C10D C11D C16D C15D -178.9(7) . . . . ?
C4'D O1'D C1'D N9D -143.8(6) . . . . ?
C4'D O1'D C1'D C2'D -19.7(7) . . . . ?
C16D C11D C12D C13D -0.1(11) . . . . ?
C16D C11D C10D O10D -160.3(7) . . . . ?
C16D C11D C10D N6D 20.3(9) . . . . ?
C20C C21C C22C C23C 54.7(11) . . . . ?
C11A C16A C15A C14A -1.1(14) . . . . ?
C14A C13A C12A C11A -1.8(14) . . . . ?
C14C C15C C16C C11C -2.0(11) . . . . ?
C13A C14A C15A C16A 2.5(14) . . . . ?
C1'C O1'C C4'C C3'C -5.1(7) . . . . ?
C1'C O1'C C4'C C5'C 118.9(7) . . . . ?
C1'C N9C C4C N3C -5.0(11) . . . . ?
C1'C N9C C4C C5C 174.8(6) . . . . ?
C1'C N9C C8C N7C -175.1(6) . . . . ?
C19C C18C C17C O4C 73.1(7) . . . . ?
C2'A O2'A Si1A C25A 38.8(7) . . . . ?
C2'A O2'A Si1A C24A -75.6(9) . . . . ?
C2'A O2'A Si1A C26A 162.8(7) . . . . ?
C2'A O2'A Si1Z C25A -31.6(8) . . . . ?
C2'A O2'A Si1Z C24Z 95.3(8) . . . . ?
C2'A O2'A Si1Z C26Z -145.1(7) . . . . ?
C17D C18D C19D C20D 72.4(11) . . . . ?
C17D C18D C23D C22D -73.1(9) . . . . ?
C1'D O1'D C4'D C3'D -7.3(7) . . . . ?
C1'D O1'D C4'D C5'D 119.1(7) . . . . ?
C1'D N9D C4D N3D -8.0(12) . . . . ?
C1'D N9D C4D C5D 171.2(7) . . . . ?
C1'D N9D C8D N7D -172.2(6) . . . . ?
C1'D C2'D C3'D O3'D 72.6(7) . . . . ?
C1'D C2'D C3'D C4'D -41.0(8) . . . . ?
C13D C14D C15D C16D -1.6(12) . . . . ?
C23A C18A C17A O4A 76.7(7) . . . . ?
C23A C22A C21A C20A -53.7(10) . . . . ?
C13B C14B C15B C16B 1.6(16) . . . . ?
C20D C21D C22D C23D 57.5(12) . . . . ?
C24X Si1D O2'D C2'D 23.5(8) . . . . ?
C24X Si1D C26D C29D -179.1(16) . . . . ?
C24X Si1D C26D C27D 57(2) . . . . ?
C24X Si1D C26D C28D -57.0(17) . . . . ?
C24X Si1X C26X C28X 50.7(13) . . . . ?
C24X Si1X C26X C27X -68.0(14) . . . . ?
C24X Si1X C26X C29X 176.1(14) . . . . ?
C15B C14B C13B C12B -1.2(15) . . . . ?
C15B C16B C11B C10B 179.2(9) . . . . ?
C15B C16B C11B C12B -0.7(14) . . . . ?
C22D C21D C20D C19D -55.9(11) . . . . ?
C19D C18D C23D C22D 54.0(10) . . . . ?
C15D C14D C13D C12D 1.3(12) . . . . ?
C24C Si1C O2'C C2'C 32.2(8) . . . . ?
C24C Si1C C26C C28C -58.3(11) . . . . ?
C24C Si1C C26C C29C 177.8(8) . . . . ?
C24C Si1C C26C C27C 59.6(14) . . . . ?
C22C C23C C18C S2C 172.5(6) . . . . ?
C22C C23C C18C C17C -73.0(8) . . . . ?
C22C C23C C18C C19C 54.6(9) . . . . ?
C22C C21C C20C C19C -54.6(10) . . . . ?
C26B Si1B O2'B C3'B -86.7(7) . . . . ?
C23D C18D C19D C20D -53.6(11) . . . . ?
C17B C18B C23B C22B -72.8(8) . . . . ?
C17B C18B C19B C20B 71.9(9) . . . . ?
C15A C16A C11A C10A 178.5(7) . . . . ?
C15A C16A C11A C12A -1.8(13) . . . . ?
C15A C14A C13A C12A -1.1(14) . . . . ?
C24B Si1B O2'B C3'B 35.1(8) . . . . ?
C24B Si1B C26B C27B 73.0(9) . . . . ?
C24B Si1B C26B C29B -165.3(10) . . . . ?
C24B Si1B C26B C28B -43.1(10) . . . . ?
C24B Si1B C26B C28Y -83(3) . . . . ?
C24B Si1B C26B C29Y 160(2) . . . . ?
C25B Si1B O2'B C3'B 152.9(7) . . . . ?
C25B Si1B C26B C27B -50.2(9) . . . . ?
C25B Si1B C26B C29B 71.5(11) . . . . ?
C25B Si1B C26B C28B -166.3(9) . . . . ?
C25B Si1B C26B C28Y 154(3) . . . . ?
C25B Si1B C26B C29Y 37(2) . . . . ?
C20A C19A C18A S2A 172.6(6) . . . . ?
C20A C19A C18A C17A -72.6(8) . . . . ?
C20A C19A C18A C23A 54.2(9) . . . . ?
C26C Si1C O2'C C2'C -87.2(9) . . . . ?
C25C Si1C O2'C C2'C 154.3(8) . . . . ?
C25C Si1C C26C C28C 177.1(10) . . . . ?
C25C Si1C C26C C29C 53.2(10) . . . . ?
C25C Si1C C26C C27C -65.0(15) . . . . ?
Si1A O2'A C2'A C1'A 96.2(6) . . . . ?
Si1A O2'A C2'A C3'A -148.8(5) . . . . ?
C26D Si1D O2'D C2'D -92.1(11) . . . . ?
C25A Si1A C26A C29A -179.7(7) . . . . ?
C25A Si1A C26A C27A -67.0(11) . . . . ?
C25A Si1A C26A C28A 56.3(12) . . . . ?
C25A Si1Z C26Z C29A 178.9(7) . . . . ?
C25A Si1Z C26Z C27A 72.2(10) . . . . ?
C25A Si1Z C26Z C28Z -55.0(13) . . . . ?
C24A Si1A C26A C29A -59.9(11) . . . . ?
C24A Si1A C26A C27A 52.8(12) . . . . ?
C24A Si1A C26A C28A 176.1(12) . . . . ?
C25D Si1D O2'D C2'D 165.8(9) . . . . ?
C25D Si1D C26D C29D 53(2) . . . . ?
C25D Si1D C26D C27D -71(2) . . . . ?
C25D Si1D C26D C28D 174.8(19) . . . . ?
C25X Si1X C26X C28X 178.5(13) . . . . ?
C25X Si1X C26X C27X 59.8(17) . . . . ?
C25X Si1X C26X C29X -56.1(19) . . . . ?
C24Z Si1Z C26Z C29A 55.6(11) . . . . ?
C24Z Si1Z C26Z C27A -51.1(13) . . . . ?
C24Z Si1Z C26Z C28Z -178.3(13) . . . . ?
Si1Z O2'A C2'A C1'A 135.8(5) . . . . ?
Si1Z O2'A C2'A C3'A -109.2(6) . . . . ?
Si1X O2'D C2'D C3'D -117.6(6) . . . . ?
Si1X O2'D C2'D C1'D 128.6(5) . . . . ?
C2C N1C C6C N6C -176.2(6) . . . . ?
C2C N1C C6C C5C 3.8(9) . . . . ?
C2C N3C C4C C5C 2.6(9) . . . . ?
C2C N3C C4C N9C -177.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6140(13)
2 0.3860(13)

_vrf_PLAT340_kj-ra-cu-100k-c3_jmw09.20 
;
RESPONSE: These alert is generated because there is a large 
amount of disorder in the t-butyldimethylsilyloxy groups.
;

