Synthesis and hybridizing properties of P-stereodefined chimeric [PS]-{DNA:RNA} and [PS]-{DNA:(2′-OMe)-RNA} oligomers
Jastrzębska, Katarzyna; Maciaszek, Anna; Dolot, Rafał; Tomaszewska-Antczak, Agnieszka; Mikołajczyk, Barbara; Guga, Piotr; RSC Advances 12 (2022) 26815–26824; doi:10.1039/D2RA04855H

data_7245526
_publ_section_title
;
 Synthesis and hybridizing properties of P-stereodefined chimeric
 [PS]-{DNA:RNA} and [PS]-{DNA:(2&#x2032;-OMe)-RNA} oligomers
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              26815
_journal_page_last               26824
_journal_paper_doi               10.1039/D2RA04855H
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C30 H42 N5 O6 P S2 Si, H2 O'
_chemical_formula_sum            'C30 H44 N5 O7 P S2 Si'
_chemical_formula_weight         709.88
_chemical_name_systematic
N6-Benzoyl-2'-O-tert-butyldimethylsilyl-3'-O-(2-thio-4,4-pentamethylene-1,3,2-oxathiaphospholane)-adenosine
_chemical_properties_physical    moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2783xk
_audit_creation_date             2021-02-14
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9888(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.02449(6)
_cell_length_b                   39.0527(2)
_cell_length_c                   25.57042(18)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7670
_cell_measurement_theta_min      4.8070
_cell_volume                     7014.61(9)
_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)'
_diffrn_ambient_temperature      100.00(10)
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    146.00 172.00   0.50    1.00    --  105.75  61.00 120.00   52
  2  \w    153.00 178.00   0.50    1.00    --  105.75  61.00  90.00   50
  3  \w    148.00 173.00   0.50    1.00    --  105.75  61.00  30.00   50
  4  \w    141.00 178.00   0.50    1.00    --  105.75  77.00   0.00   74
  5  \w    153.00 178.00   0.50    1.00    --  105.75  61.00 -60.00   50
  6  \w    135.00 164.00   0.50    1.00    --  105.75  64.00-102.88   58
  7  \w    142.00 173.00   0.50    1.00    --  105.75  45.00 -60.00   62
  8  \w    132.00 164.00   0.50    1.00    --  105.75 141.00 -10.00   64
  9  \w    153.00 178.00   0.50    1.00    --  105.75 125.00  60.00   50
 10  \w    119.00 145.00   0.50    1.00    --  105.75 129.00 177.00   52
 11  \w     88.00 114.00   0.50    0.50    --   48.80  57.00 150.00   52
 12  \w     92.00 120.00   0.50    0.50    --   48.80  57.00 120.00   56
 13  \w     92.00 120.00   0.50    0.50    --   48.80  37.00 120.00   56
 14  \w    102.00 158.00   0.50    1.00    --  105.75  45.00  60.00  112
 15  \w    101.00 137.00   0.50    1.00    --  105.75 125.00  60.00   72
 16  \w     97.00 124.00   0.50    1.00    --  105.75  77.00   0.00   54
 17  \w     93.00 172.00   0.50    1.00    --  105.75  61.00  60.00  158
 18  \w     92.00 132.00   0.50    1.00    --  105.75  64.00-102.88   80
 19  \w    103.00 145.00   0.50    1.00    --  105.75  45.00-120.00   84
 20  \w    153.00 178.00   0.50    1.00    --  105.75  61.00-180.00   50
 21  \w    142.00 168.00   0.50    1.00    --  105.75  45.00-180.00   52
 22  \w    100.00 131.00   0.50    1.00    --  105.75  45.00-180.00   62
 23  \w     93.00 137.00   0.50    1.00    --  105.75  61.00-180.00   88
 24  \w     94.00 119.00   0.50    1.00    --  105.75  61.00-150.00   50
 25  \w     95.00 176.00   0.50    1.00    --  105.75  61.00 -90.00  162
 26  \w     93.00 177.00   0.50    1.00    --  105.75  61.00 -30.00  168
 27  \w     94.00 119.00   0.50    1.00    --  105.75  61.00 120.00   50
 28  \w     98.00 177.00   0.50    1.00    --  105.75  45.00 150.00  158
 29  \w     95.00 154.00   0.50    1.00    --  105.75  61.00 150.00  118
 30  \w     93.00 141.00   0.50    1.00    --  105.75  61.00  90.00   96
 31  \w     94.00 120.00   0.50    1.00    --  105.75  61.00  30.00   52
 32  \w     94.00 164.00   0.50    1.00    --  105.75  61.00   0.00  140
 33  \w     96.00 139.00   0.50    1.00    --  105.75  61.00-120.00   86
 34  \w     99.00 131.00   0.50    1.00    --  105.75  45.00 -60.00   64
 35  \w     93.00 142.00   0.50    1.00    --  105.75  61.00 -60.00   98
 36  \w     44.00  73.00   0.50    0.50    --   48.80  37.00   0.00   58
 37  \w     45.00 114.00   0.50    0.50    --   48.80  19.00 -60.00  138
 38  \w     45.00 119.00   0.50    0.50    --   48.80  37.00-180.00  148
 39  \w     37.00  68.00   0.50    0.50    --   48.80  58.00-105.21   62
 40  \w     37.00 119.00   0.50    0.50    --   48.80  57.00-150.00  164
 41  \w     37.00  65.00   0.50    0.50    --   48.80  57.00   0.00   56
 42  \w     38.00  68.00   0.50    0.50    --   48.80  57.00  30.00   60
 43  \w     43.00  81.00   0.50    0.50    --   48.80  37.00  60.00   76
 44  \w     37.00  65.00   0.50    0.50    --   48.80  57.00 120.00   56
 45  \w     38.00  65.00   0.50    0.50    --   48.80  57.00 150.00   54
 46  \w     43.00  70.00   0.50    0.50    --   48.80  37.00 120.00   54
 47  \w     37.00  62.00   0.50    0.50    --   48.80  57.00  60.00   50
 48  \w     37.00  68.00   0.50    0.50    --   48.80  57.00  90.00   62
 49  \w     37.00  63.00   0.50    0.50    --   48.80  57.00 -45.22   52
 50  \w     37.00  63.00   0.50    0.50    --   48.80  58.00 -74.77   52
 51  \w     37.00  63.00   0.50    0.50    --   48.80  57.00 -30.00   52
 52  \w     36.00  71.00   0.50    1.00    --  105.75 -61.00 -60.00   70
 53  \w     34.00 108.00   0.50    1.00    --  105.75-109.00  18.84  148
 54  \w     89.00 114.00   0.50    1.00    --  105.75-129.00 103.00   50
 55  \w     38.00  92.00   0.50    0.50    --   48.80-129.00 103.00  108
 56  \w     38.00  78.00   0.50    1.00    --  105.75-129.00 103.00   80
 57  \w     34.00 111.00   0.50    1.00    --  105.75-125.00 120.00  154
 58  \w     35.00 101.00   0.50    1.00    --  105.75-125.00  60.00  132
 59  \w     45.00 100.00   0.50    0.50    --   48.80-141.00 -68.00  110
 60  \w     49.00  74.00   0.50    1.00    --  105.75-141.00 -68.00   50
 61  \w     99.00 124.00   0.50    1.00    --  105.75-141.00 -68.00   50
 62  \w     69.00  99.00   0.50    1.00    --  105.75 -94.00-180.00   60
 63  \w     34.00  85.00   0.50    1.00    --  105.75 -77.00-180.00  102
 64  \w     35.00 101.00   0.50    1.00    --  105.75 -77.00 -90.00  132
 65  \w     34.00  66.00   0.50    1.00    --  105.75 -94.00-180.00   64
 66  \w     39.00  94.00   0.50    1.00    --  105.75 -94.00 -90.00  110
 67  \w     36.00  74.00   0.50    1.00    --  105.75 -77.00  90.00   76
 68  \w     35.00  92.00   0.50    1.00    --  105.75 -77.00 120.00  114
 69  \w    -65.00 -40.00   0.50    0.50    --  -51.80 -57.00  60.00   50
 70  \w    -72.00 -40.00   0.50    0.50    --  -51.80 -57.00  90.00   64
 71  \w    -72.00 -40.00   0.50    0.50    --  -51.80 -57.00 150.00   64
 72  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00 137.58   50
 73  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00 144.54   50
 74  \w    -99.00 -73.00   0.50    1.00    --  -84.25 -55.00 126.19   52
 75  \w    -99.00 -74.00   0.50    1.00    --  -84.25 -52.00 167.15   50
 76  \w   -100.00 -75.00   0.50    1.00    --  -84.25 -53.00 157.43   50
 77  \w    -99.00 -73.00   0.50    1.00    --  -84.25 -54.00 115.28   52
 78  \w    -98.00 -72.00   0.50    1.00    --  -84.25 -59.00  86.90   52
 79  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00  24.15   50
 80  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  -0.50   50
 81  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00   7.21   50
 82  \w    -98.00 -72.00   0.50    1.00    --  -84.25 -58.00 -19.04   52
 83  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00 -70.87   50
 84  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-124.44   50
 85  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-166.51   50
 86  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00-119.67   50
 87  \w    -98.00 -72.00   0.50    1.00    --  -84.25 -57.00 -92.88   52
 88  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00 -46.73   50
 89  \w    -98.00 -73.00   0.50    1.00    --  -84.25 -56.00 -13.17   50
 90  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00  35.67   50
 91  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  68.02   50
 92  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00  91.80   50
 93  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00  48.20   50
 94  \w   -101.00 -72.00   0.50    1.00    --  -84.25 -59.00  79.39   58
 95  \w   -110.00 -85.00   0.50    0.50    --  -51.80 -57.00 150.00   50
 96  \w   -117.00 -91.00   0.50    0.50    --  -51.80 -57.00  90.00   52
 97  \w   -119.00 -94.00   0.50    0.50    --  -51.80 -57.00  60.00   50
 98  \w   -113.00 -51.00   0.50    0.50    --  -51.80 -19.00   0.00  124
 99  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-103.73   50
100  \w    -98.00 -73.00   0.50    1.00    --  -84.25 -59.00 -53.79   50
101  \w    -99.00 -74.00   0.50    1.00    --  -84.25 -57.00 -83.05   50
102  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-140.93   50
103  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00-163.09   50
104  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -58.00-175.59   50
105  \w    -65.00 -40.00   0.50    0.50    --  -51.80 -57.00-180.00   50
106  \w   -101.00 -75.00   0.50    0.50    --  -51.80 -57.00-180.00   52
107  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -59.00-149.76   50
108  \w   -113.00 -51.00   0.50    0.50    --  -51.80 -19.00 -60.00  124
109  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00 -38.94   50
110  \w    -97.00 -72.00   0.50    1.00    --  -84.25 -57.00  11.90   50
111  \w   -121.00 -96.00   0.50    0.50    --  -51.80-129.00 103.00   50
112  \w   -138.00-113.00   0.50    1.00    --  -84.25-129.00 103.00   50
113  \w   -123.00 -98.00   0.50    0.50    --  -51.80 -77.00 150.00   50
114  \w   -155.00-130.00   0.50    1.00    --  -84.25 -54.00 115.28   50
115  \w   -148.00-122.00   0.50    1.00    --  -84.25 -58.00  24.15   52
116  \w   -152.00-126.00   0.50    1.00    --  -84.25 -59.00  -0.50   52
117  \w   -156.00-131.00   0.50    1.00    --  -84.25 -57.00  11.90   50
118  \w   -117.00 -92.00   0.50    0.50    --  -51.80-141.00 -68.00   50
119  \w   -135.00-109.00   0.50    1.00    --  -84.25-141.00 -68.00   52
120  \w   -149.00-123.00   0.50    1.00    --  -84.25 -58.00-175.59   52
121  \w    -94.00 -21.00   0.50    0.50    --  -51.80 141.00 -10.00  146
122  \w    -73.00 -46.00   0.50    0.50    --  -51.80 129.00 177.00   54
123  \w    -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       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       'transparent plates'
_exptl_crystal_F_000             3008
_exptl_crystal_recrystallization_method 'ethyl acetate 80%, methanol 20% (v/v)'
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.021
_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_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_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0563
_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/[\s^2^(Fo^2^)+(0.0974P)^2^+1.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1439
_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_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04855h2.cif
_cod_data_source_block           kj-ra
_cod_original_cell_volume        7014.61(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7245526
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.767
_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)
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_shelx_res_checksum              5205
_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
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