#------------------------------------------------------------------------------
#$Date: 2020-09-24 06:21:13 +0200 (jue 24 de sep de 2020) $
#$Revision: 256707 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/12/7241297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241297
loop_
_publ_author_name
'Radzikowska, Ewa'
'Kaczmarek, Renata'
'Korczyński, Dariusz'
'Krakowiak, Agnieszka'
'Mikołajczyk, Barbara'
'Baraniak, Janina'
'Guga, Piotr'
'Wheeler, Kraig A.'
'Pawlak, Tomasz'
'Nawrot, Barbara'
_publ_section_title
;
 P-stereocontrolled synthesis of oligo(nucleoside N3′→
 O5′ phosphoramidothioate)s -- opportunities and limitations
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              35185
_journal_page_last               35197
_journal_paper_doi               10.1039/D0RA04987E
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H55 N8 O13 P S, 2(C H4 O)'
_chemical_formula_sum            'C50 H63 N8 O15 P S'
_chemical_formula_weight         1079.11
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.346(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2758(6)
_cell_length_b                   14.8286(8)
_cell_length_c                   18.2612(10)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      2.45
_cell_volume                     2745.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Bruker Photon II CPAD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57523
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.425
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   0.7410
_exptl_transmission_factor_min   0.5867
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 4079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.176(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3665
_refine_ls_wR_factor_ref         0.3702
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9499
_reflns_number_total             10009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04987e2.cif
_cod_data_source_block           19demb02
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241297
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.2650(4) 0.33951(18) 0.32673(16) 0.0675(8) Uani 1 1 d . . . . .
P1 P 0.4289(2) 0.41264(14) 0.37424(12) 0.0417(5) Uani 1 1 d . . . . .
O5 O 0.5579(8) 0.3763(6) 0.3609(5) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.9084(7) 0.4272(5) 0.7020(4) 0.0527(16) Uani 1 1 d . . . . .
O7 O 1.1282(7) 0.4333(5) 0.5051(5) 0.0614(19) Uani 1 1 d . . . . .
O8 O -0.3459(7) 0.6246(4) 0.4908(4) 0.0511(15) Uani 1 1 d . . . . .
O9 O -0.1342(11) 0.6427(7) 0.7206(4) 0.074(2) Uani 1 1 d . . . . .
O10 O -0.3275(13) 0.3447(9) 0.0914(7) 0.0920(19) Uani 1 1 d . U . . .
O11 O 0.5224(11) 0.5385(12) -0.0180(8) 0.108(4) Uani 1 1 d D . . . .
O12 O 0.6895(8) 0.2268(6) 0.3206(5) 0.066(2) Uani 1 1 d D . . . .
H14A H 0.634(6) 0.278(2) 0.324(6) 0.080 Uiso 1 1 d D U . . .
O13 O -0.4063(13) 0.6293(14) 0.2813(7) 0.054(4) Uani 0.53(3) 1 d D . P A 1
N1 N -0.1525(9) 0.6459(6) 0.5725(4) 0.0484(17) Uani 1 1 d . . . . .
H1 H -0.195879 0.638609 0.609835 0.058 Uiso 1 1 calc R U . . .
N3 N 0.0586(8) 0.6700(5) 0.5428(4) 0.0458(17) Uani 1 1 d . . . . .
N7 N -0.1665(7) 0.6507(5) 0.3698(4) 0.0390(14) Uani 1 1 d . . . . .
N8 N 0.0382(10) 0.6726(7) 0.6641(5) 0.056(2) Uani 1 1 d . . . . .
H8N H 0.123049 0.685078 0.670615 0.067 Uiso 1 1 calc R U . . .
N9 N 0.0509(7) 0.6698(4) 0.4091(4) 0.0339(13) Uani 1 1 d . . . . .
C2 C -0.0225(11) 0.6622(6) 0.5895(5) 0.050(2) Uani 1 1 d . . . . .
C4 C -0.0076(8) 0.6634(5) 0.4713(4) 0.0343(15) Uani 1 1 d . . . . .
C5 C -0.1421(9) 0.6518(5) 0.4472(5) 0.0374(16) Uani 1 1 d . . . . .
C6 C -0.2269(9) 0.6394(5) 0.4997(6) 0.0441(19) Uani 1 1 d . . . . .
C8 C -0.0540(8) 0.6639(5) 0.3512(4) 0.0358(16) Uani 1 1 d . . . . .
H8 H -0.042666 0.669437 0.300834 0.043 Uiso 1 1 calc R U . . .
C9 C 0.321(3) 0.3186(13) 0.2365(9) 0.109(7) Uani 1 1 d . . . . .
H9A H 0.306049 0.372843 0.205656 0.163 Uiso 1 1 calc R U . . .
H9B H 0.270343 0.268269 0.211115 0.163 Uiso 1 1 calc R U . . .
H9C H 0.414692 0.303553 0.245170 0.163 Uiso 1 1 calc R U . . .
C10 C 0.8872(10) 0.4193(6) 0.3921(5) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.832942 0.368293 0.371041 0.077 Uiso 1 1 calc R U . . .
H10B H 0.976692 0.412642 0.380645 0.077 Uiso 1 1 calc R U . . .
H10C H 0.848593 0.475658 0.370585 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3620(16) 0.4202(13) 0.7331(8) 0.052(2) Uani 0.641(15) 1 d D U P B 1
C12 C 0.399(2) 0.400(2) 0.8135(8) 0.066(5) Uani 0.641(15) 1 d D . P B 1
H12A H 0.323028 0.411149 0.838504 0.100 Uiso 0.641(15) 1 calc R U P B 1
H12B H 0.471963 0.439877 0.834870 0.100 Uiso 0.641(15) 1 calc R U P B 1
H12C H 0.426639 0.337335 0.820086 0.100 Uiso 0.641(15) 1 calc R U P B 1
C13 C -0.0134(12) 0.6664(9) 0.7250(6) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.0727(17) 0.6815(11) 0.7999(7) 0.076(4) Uani 1 1 d . . . . .
H14 H 0.151917 0.717110 0.792032 0.091 Uiso 1 1 calc R U . . .
C15 C 0.120(3) 0.5883(16) 0.8330(11) 0.126(8) Uani 1 1 d . . . . .
H15A H 0.150729 0.594567 0.886389 0.189 Uiso 1 1 calc R U . . .
H15B H 0.191958 0.566209 0.808758 0.189 Uiso 1 1 calc R U . . .
H15C H 0.046258 0.545474 0.824631 0.189 Uiso 1 1 calc R U . . .
C16 C 0.002(2) 0.7327(14) 0.8513(10) 0.095(5) Uani 1 1 d . . . . .
H16A H -0.019589 0.793226 0.831330 0.143 Uiso 1 1 calc R U . . .
H16B H 0.057457 0.737518 0.900045 0.143 Uiso 1 1 calc R U . . .
H16C H -0.080243 0.701056 0.856514 0.143 Uiso 1 1 calc R U . . .
C17 C 0.0875(8) 0.6050(6) 0.1292(4) 0.0393(17) Uani 1 1 d . . . . .
C18 C 0.0105(9) 0.6944(6) 0.1104(4) 0.0386(17) Uani 1 1 d . . . . .
C19 C 0.0034(9) 0.7606(6) 0.1636(4) 0.0440(19) Uani 1 1 d . . . . .
H19 H 0.044585 0.750300 0.213338 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0623(10) 0.8412(7) 0.1458(5) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.060057 0.887152 0.182201 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1313(10) 0.8547(7) 0.0749(5) 0.049(2) Uani 1 1 d . . . . .
H21 H -0.181241 0.908213 0.063327 0.059 Uiso 1 1 calc R U . . .
C22 C -0.1267(12) 0.7897(8) 0.0211(5) 0.054(2) Uani 1 1 d . . . . .
H22 H -0.171724 0.799532 -0.027887 0.065 Uiso 1 1 calc R U . . .
C23 C -0.0556(9) 0.7088(7) 0.0384(5) 0.046(2) Uani 1 1 d . . . . .
H23 H -0.052895 0.664364 0.001185 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0152(11) 0.5286(7) 0.1221(5) 0.050(2) Uani 1 1 d . . . . .
C25 C -0.0757(13) 0.5037(7) 0.1819(5) 0.059(3) Uani 1 1 d . . . . .
H25 H -0.043810 0.528464 0.229418 0.071 Uiso 1 1 calc R U . . .
C26 C -0.1804(19) 0.4442(10) 0.1747(7) 0.087(5) Uani 1 1 d . . . . .
H26 H -0.218410 0.429827 0.217307 0.104 Uiso 1 1 calc R U . . .
C27 C -0.2322(15) 0.4046(9) 0.1069(7) 0.075(4) Uani 1 1 d . . . . .
C28 C -0.1640(17) 0.4274(10) 0.0458(7) 0.079(4) Uani 1 1 d . . . . .
H28 H -0.190914 0.398973 -0.000844 0.095 Uiso 1 1 calc R U . . .
C29 C -0.0633(12) 0.4877(8) 0.0526(5) 0.056(2) Uani 1 1 d . . . . .
H29 H -0.024598 0.502761 0.010356 0.068 Uiso 1 1 calc R U . . .
C30 C -0.407(2) 0.3314(13) 0.1495(12) 0.104(6) Uani 1 1 d . . . . .
H30A H -0.348964 0.314533 0.195702 0.155 Uiso 1 1 calc R U . . .
H30B H -0.470812 0.283192 0.135018 0.155 Uiso 1 1 calc R U . . .
H30C H -0.453053 0.387392 0.157216 0.155 Uiso 1 1 calc R U . . .
C31 C 0.1945(9) 0.5893(7) 0.0820(4) 0.0440(19) Uani 1 1 d . . . . .
C32 C 0.2539(11) 0.5043(7) 0.0826(5) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.219190 0.455686 0.107233 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3628(11) 0.4898(9) 0.0478(6) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.400092 0.431254 0.046919 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4155(12) 0.5607(12) 0.0150(6) 0.071(3) Uani 1 1 d . . . . .
C35 C 0.3568(11) 0.6465(11) 0.0121(7) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.391024 0.695192 -0.012795 0.080 Uiso 1 1 calc R U . . .
C36 C 0.2479(12) 0.6579(8) 0.0465(5) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.208262 0.715894 0.045502 0.066 Uiso 1 1 calc R U . . .
C37 C 0.603(3) 0.619(2) -0.034(2) 0.074(4) Uani 0.403(3) 1 d D U P C 1
H37A H 0.555900 0.652595 -0.076100 0.111 Uiso 0.403(3) 1 calc R U P C 1
H37B H 0.688315 0.598593 -0.045249 0.111 Uiso 0.403(3) 1 calc R U P C 1
H37C H 0.618106 0.658409 0.009988 0.111 Uiso 0.403(3) 1 calc R U P C 1
C38 C -0.385(3) 0.598(4) 0.2134(13) 0.163(19) Uani 0.53(3) 1 d D . P A 1
H38A H -0.309370 0.629759 0.198850 0.244 Uiso 0.53(3) 1 calc R U P A 1
H38B H -0.463503 0.609007 0.176287 0.244 Uiso 0.53(3) 1 calc R U P A 1
H38C H -0.366497 0.533238 0.216670 0.244 Uiso 0.53(3) 1 calc R U P A 1
C39 C 0.615(3) 0.1665(13) 0.3527(16) 0.193(12) Uani 1 1 d D . . . .
H39A H 0.615787 0.183048 0.404736 0.290 Uiso 1 1 calc R U . . .
H39B H 0.651539 0.105772 0.350138 0.290 Uiso 1 1 calc R U . . .
H39C H 0.523958 0.167482 0.326198 0.290 Uiso 1 1 calc R U . . .
O1' O 0.2010(5) 0.7147(3) 0.3365(3) 0.0318(10) Uani 1 1 d . . . . .
O5' O 0.1450(6) 0.6055(4) 0.2068(3) 0.0364(12) Uani 1 1 d . . . . .
N3' N 0.4117(7) 0.5164(5) 0.3482(4) 0.0373(14) Uani 1 1 d . . . . .
H3' H 0.477512 0.542291 0.330939 0.045 Uiso 1 1 calc R U . . .
C1' C 0.1925(8) 0.6876(5) 0.4096(4) 0.0332(15) Uani 1 1 d . . . . .
H1' H 0.223353 0.737322 0.445199 0.040 Uiso 1 1 calc R U . . .
C2' C 0.2773(8) 0.6036(6) 0.4286(4) 0.0377(16) Uani 1 1 d . . . . .
H2'1 H 0.363322 0.618835 0.458891 0.045 Uiso 1 1 calc R U . . .
H2'2 H 0.231669 0.558428 0.455292 0.045 Uiso 1 1 calc R U . . .
C3' C 0.2938(7) 0.5701(5) 0.3515(4) 0.0318(15) Uani 1 1 d . . . . .
H2 H 0.213894 0.534979 0.329554 0.038 Uiso 1 1 calc R U . . .
C4' C 0.2975(8) 0.6585(5) 0.3095(4) 0.0350(16) Uani 1 1 d . . . . .
H4' H 0.386631 0.686481 0.323639 0.042 Uiso 1 1 calc R U . . .
C5' C 0.2660(9) 0.6522(6) 0.2263(4) 0.0391(17) Uani 1 1 d . . . . .
H5'1 H 0.258805 0.713363 0.204418 0.047 Uiso 1 1 calc R U . . .
H5'2 H 0.337232 0.619505 0.206973 0.047 Uiso 1 1 calc R U . . .
O1'A O 0.5978(5) 0.3263(4) 0.5756(3) 0.0373(12) Uani 1 1 d . . . . .
O3'A O 0.4602(15) 0.4094(18) 0.6982(7) 0.072(6) Uani 0.641(15) 1 d D . P B 1
O5'A O 0.4108(6) 0.4137(4) 0.4582(3) 0.0417(12) Uani 1 1 d . . . . .
C1'A C 0.6648(8) 0.3988(6) 0.6157(5) 0.0375(16) Uani 1 1 d . . . . .
H1'A H 0.689202 0.380456 0.668813 0.045 Uiso 1 1 calc R U . . .
C2'A C 0.5647(9) 0.4734(6) 0.6107(5) 0.0425(18) Uani 1 1 d . . . . .
H2'3 H 0.587845 0.517739 0.651252 0.051 Uiso 1 1 calc R U . . .
H2'4 H 0.555896 0.504988 0.562347 0.051 Uiso 1 1 calc R U . . .
C3'A C 0.4447(9) 0.4243(6) 0.6183(5) 0.0416(17) Uani 1 1 d . . . . .
H3'A H 0.362551 0.458399 0.598317 0.050 Uiso 1 1 calc R U . B 1
C4'A C 0.4587(7) 0.3335(6) 0.5751(5) 0.0377(16) Uani 1 1 d . . . . .
H4'A H 0.428432 0.281931 0.603391 0.045 Uiso 1 1 calc R U . . .
C5'A C 0.3870(8) 0.3315(6) 0.4960(5) 0.0414(18) Uani 1 1 d . . . . .
H5'3 H 0.417774 0.279353 0.469671 0.050 Uiso 1 1 calc R U . . .
H5'4 H 0.291160 0.324384 0.495879 0.050 Uiso 1 1 calc R U . . .
O3'B O 0.4581(19) 0.3901(19) 0.6945(13) 0.052(6) Uani 0.359(15) 1 d D . P B 2
O4A O 0.2627(17) 0.4550(13) 0.7074(9) 0.078(3) Uani 0.641(15) 1 d . U P B 1
N1A N 0.7867(7) 0.4163(5) 0.5851(4) 0.0372(13) Uani 1 1 d . . . . .
N3A N 1.0085(8) 0.4319(5) 0.6013(5) 0.0462(17) Uani 1 1 d . . . . .
H3A H 1.083549 0.439157 0.631571 0.055 Uiso 1 1 calc R U . . .
C2A C 0.9001(8) 0.4248(6) 0.6351(5) 0.0380(16) Uani 1 1 d . . . . .
C4A C 1.0191(9) 0.4295(6) 0.5253(6) 0.047(2) Uani 1 1 d . . . . .
C5A C 0.8927(8) 0.4211(6) 0.4773(5) 0.0436(18) Uani 1 1 d . . . . .
C6A C 0.7831(8) 0.4157(5) 0.5090(5) 0.0391(16) Uani 1 1 d . . . . .
H6A H 0.699959 0.411309 0.477760 0.047 Uiso 1 1 calc R U . . .
C11A C 0.361(2) 0.3799(14) 0.7290(10) 0.037(2) Uani 0.359(15) 1 d D U P B 2
C12A C 0.394(4) 0.347(3) 0.8062(17) 0.081(11) Uani 0.359(15) 1 d D . P B 2
H12D H 0.314133 0.326681 0.823631 0.122 Uiso 0.359(15) 1 calc R U P B 2
H12E H 0.434064 0.396711 0.838031 0.122 Uiso 0.359(15) 1 calc R U P B 2
H12F H 0.457180 0.297418 0.808297 0.122 Uiso 0.359(15) 1 calc R U P B 2
C37A C 0.627(6) 0.611(4) 0.000(9) 0.154(5) Uani 0.230(3) 1 d D U P C 2
H37D H 0.595331 0.657387 0.030372 0.231 Uiso 0.230(3) 1 calc R U P C 2
H37E H 0.644758 0.637631 -0.046778 0.231 Uiso 0.230(3) 1 calc R U P C 2
H37F H 0.707760 0.583715 0.026354 0.231 Uiso 0.230(3) 1 calc R U P C 2
O4B O 0.247(2) 0.3994(17) 0.6979(13) 0.061(4) Uani 0.359(15) 1 d . U P B 2
C37B C 0.584(3) 0.607(2) -0.0633(18) 0.065(4) Uani 0.367(3) 1 d D U P C 3
H37G H 0.568139 0.667767 -0.045613 0.097 Uiso 0.367(3) 1 calc R U P C 3
H37H H 0.543981 0.601382 -0.115602 0.097 Uiso 0.367(3) 1 calc R U P C 3
H37I H 0.678837 0.595983 -0.057955 0.097 Uiso 0.367(3) 1 calc R U P C 3
O13A O -0.385(2) 0.5863(15) 0.2719(11) 0.069(6) Uani 0.47(3) 1 d D . P A 2
C38A C -0.386(2) 0.6399(18) 0.2109(11) 0.056(6) Uani 0.47(3) 1 d D . P A 2
H38D H -0.443961 0.691968 0.214373 0.084 Uiso 0.47(3) 1 calc R U P A 2
H38E H -0.419842 0.605348 0.166047 0.084 Uiso 0.47(3) 1 calc R U P A 2
H38F H -0.296829 0.660914 0.208578 0.084 Uiso 0.47(3) 1 calc R U P A 2
H13 H -0.318(3) 0.620(4) 0.3045(14) 0.15(11) Uiso 1 1 d D . . . .
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'
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
C9 S1 P1 96.5(8) . . ?
O5 P1 O5'A 114.4(4) . . ?
O5 P1 N3' 110.8(5) . . ?
O5'A P1 N3' 104.6(3) . . ?
O5 P1 S1 115.3(4) . . ?
O5'A P1 S1 101.4(3) . . ?
N3' P1 S1 109.5(3) . . ?
C27 O10 C30 114.7(14) . . ?
C34 O11 C37 113.4(19) . . ?
C34 O11 C37B 120.9(19) . . ?
C34 O11 C37A 109(5) . . ?
C39 O12 H14A 96(3) . . ?
C38 O13 H13 94(2) . . ?
C2 N1 C6 126.2(8) . . ?
C2 N1 H1 116.9 . . ?
C6 N1 H1 116.9 . . ?
C2 N3 C4 110.4(8) . . ?
C8 N7 C5 104.3(7) . . ?
C13 N8 C2 129.4(10) . . ?
C13 N8 H8N 115.3 . . ?
C2 N8 H8N 115.3 . . ?
C4 N9 C8 103.6(7) . . ?
C4 N9 C1' 124.8(6) . . ?
C8 N9 C1' 131.3(7) . . ?
N3 C2 N1 125.9(9) . . ?
N3 C2 N8 113.4(10) . . ?
N1 C2 N8 120.7(9) . . ?
N3 C4 N9 124.4(8) . . ?
N3 C4 C5 128.6(8) . . ?
N9 C4 C5 107.0(7) . . ?
C4 C5 N7 109.2(7) . . ?
C4 C5 C6 119.5(8) . . ?
N7 C5 C6 131.2(8) . . ?
O8 C6 C5 130.2(9) . . ?
O8 C6 N1 120.6(9) . . ?
C5 C6 N1 109.2(8) . . ?
N7 C8 N9 115.8(7) . . ?
N7 C8 H8 122.1 . . ?
N9 C8 H8 122.1 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5A C10 H10A 109.5 . . ?
C5A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4A C11 O3'A 123.8(17) . . ?
O4A C11 C12 123.4(17) . . ?
O3'A C11 C12 111.7(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 N8 119.2(10) . . ?
O9 C13 C14 120.9(10) . . ?
N8 C13 C14 119.8(11) . . ?
C16 C14 C13 111.6(14) . . ?
C16 C14 C15 111.2(16) . . ?
C13 C14 C15 108.5(13) . . ?
C16 C14 H14 108.5 . . ?
C13 C14 H14 108.5 . . ?
C15 C14 H14 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.4 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5' C17 C31 109.8(7) . . ?
O5' C17 C24 104.6(7) . . ?
C31 C17 C24 112.9(8) . . ?
O5' C17 C18 108.9(6) . . ?
C31 C17 C18 113.2(7) . . ?
C24 C17 C18 107.0(7) . . ?
C19 C18 C23 118.5(8) . . ?
C19 C18 C17 122.1(7) . . ?
C23 C18 C17 119.4(7) . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.6(9) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C29 117.0(10) . . ?
C25 C24 C17 121.1(8) . . ?
C29 C24 C17 121.5(9) . . ?
C26 C25 C24 122.3(10) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 122.2(13) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
O10 C27 C26 129.7(15) . . ?
O10 C27 C28 115.2(11) . . ?
C26 C27 C28 114.9(12) . . ?
C29 C28 C27 122.6(10) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C24 120.8(11) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.7(10) . . ?
C36 C31 C17 122.5(9) . . ?
C32 C31 C17 119.2(9) . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.1(11) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 O11 114.2(15) . . ?
C33 C34 C35 121.0(12) . . ?
O11 C34 C35 124.6(16) . . ?
C36 C35 C34 117.9(13) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C31 C36 C35 122.8(11) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
O11 C37 H37A 109.5 . . ?
O11 C37 H37B 109.2 . . ?
H37A C37 H37B 109.5 . . ?
O11 C37 H37C 109.7 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C38 H38A 109.5 . . ?
O13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 109.5 . . ?
O12 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O12 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1' O1' C4' 108.1(5) . . ?
C5' O5' C17 117.0(6) . . ?
C3' N3' P1 124.1(6) . . ?
C3' N3' H3' 117.9 . . ?
P1 N3' H3' 117.9 . . ?
O1' C1' N9 104.9(6) . . ?
O1' C1' C2' 109.1(6) . . ?
N9 C1' C2' 112.3(6) . . ?
O1' C1' H1' 110.1 . . ?
N9 C1' H1' 110.1 . . ?
C2' C1' H1' 110.1 . . ?
C3' C2' C1' 101.6(6) . . ?
C3' C2' H2'1 111.4 . . ?
C1' C2' H2'1 111.5 . . ?
C3' C2' H2'2 111.5 . . ?
C1' C2' H2'2 111.5 . . ?
H2'1 C2' H2'2 109.3 . . ?
N3' C3' C4' 111.1(6) . . ?
N3' C3' C2' 115.7(6) . . ?
C4' C3' C2' 101.5(6) . . ?
N3' C3' H2 109.4 . . ?
C4' C3' H2 109.4 . . ?
C2' C3' H2 109.4 . . ?
O1' C4' C5' 109.5(6) . . ?
O1' C4' C3' 104.5(6) . . ?
C5' C4' C3' 115.9(6) . . ?
O1' C4' H4' 108.9 . . ?
C5' C4' H4' 108.9 . . ?
C3' C4' H4' 108.9 . . ?
O5' C5' C4' 108.8(7) . . ?
O5' C5' H5'1 109.9 . . ?
C4' C5' H5'1 109.9 . . ?
O5' C5' H5'2 109.9 . . ?
C4' C5' H5'2 109.9 . . ?
H5'1 C5' H5'2 108.3 . . ?
C1'A O1'A C4'A 110.3(6) . . ?
C11 O3'A C3'A 120.6(14) . . ?
C5'A O5'A P1 120.9(6) . . ?
O1'A C1'A N1A 108.1(7) . . ?
O1'A C1'A C2'A 104.9(6) . . ?
N1A C1'A C2'A 117.5(7) . . ?
O1'A C1'A H1'A 108.7 . . ?
N1A C1'A H1'A 108.7 . . ?
C2'A C1'A H1'A 108.7 . . ?
C3'A C2'A C1'A 102.0(7) . . ?
C3'A C2'A H2'3 111.4 . . ?
C1'A C2'A H2'3 111.4 . . ?
C3'A C2'A H2'4 111.4 . . ?
C1'A C2'A H2'4 111.4 . . ?
H2'3 C2'A H2'4 109.2 . . ?
C2'A C3'A O3'A 102.3(10) . . ?
C2'A C3'A O3'B 108.2(11) . . ?
C2'A C3'A C4'A 103.4(6) . . ?
O3'A C3'A C4'A 111.5(12) . . ?
O3'B C3'A C4'A 100.1(13) . . ?
C2'A C3'A H3'A 112.9 . . ?
O3'A C3'A H3'A 112.9 . . ?
C4'A C3'A H3'A 112.9 . . ?
O1'A C4'A C5'A 109.6(7) . . ?
O1'A C4'A C3'A 103.5(6) . . ?
C5'A C4'A C3'A 115.0(7) . . ?
O1'A C4'A H4'A 109.5 . . ?
C5'A C4'A H4'A 109.5 . . ?
C3'A C4'A H4'A 109.5 . . ?
O5'A C5'A C4'A 110.3(6) . . ?
O5'A C5'A H5'3 109.6 . . ?
C4'A C5'A H5'3 109.6 . . ?
O5'A C5'A H5'4 109.6 . . ?
C4'A C5'A H5'4 109.6 . . ?
H5'3 C5'A H5'4 108.1 . . ?
C11A O3'B C3'A 123.3(19) . . ?
C2A N1A C6A 123.5(7) . . ?
C2A N1A C1'A 116.7(6) . . ?
C6A N1A C1'A 119.5(7) . . ?
C2A N3A C4A 130.1(8) . . ?
C2A N3A H3A 115.0 . . ?
C4A N3A H3A 115.0 . . ?
O6 C2A N3A 121.8(8) . . ?
O6 C2A N1A 126.1(8) . . ?
N3A C2A N1A 112.2(7) . . ?
O7 C4A N3A 120.8(9) . . ?
O7 C4A C5A 126.1(10) . . ?
N3A C4A C5A 113.1(8) . . ?
C6A C5A C4A 118.2(9) . . ?
C6A C5A C10 122.2(8) . . ?
C4A C5A C10 119.5(8) . . ?
C5A C6A N1A 122.9(8) . . ?
C5A C6A H6A 118.6 . . ?
N1A C6A H6A 118.6 . . ?
O4B C11A O3'B 120(2) . . ?
O4B C11A C12A 124(2) . . ?
O3'B C11A C12A 115(2) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.4 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O11 C37A H37D 109.6 . . ?
O11 C37A H37E 109.4 . . ?
H37D C37A H37E 109.4 . . ?
O11 C37A H37F 109.7 . . ?
H37D C37A H37F 109.4 . . ?
H37E C37A H37F 109.3 . . ?
O11 C37B H37G 109.6 . . ?
O11 C37B H37H 109.4 . . ?
H37G C37B H37H 109.5 . . ?
O11 C37B H37I 109.4 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C38A O13A H13 97(3) . . ?
O13A C38A H38D 109.5 . . ?
O13A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
O13A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
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
S1 C9 1.855(18) . ?
S1 P1 2.071(4) . ?
P1 O5 1.487(8) . ?
P1 O5'A 1.574(6) . ?
P1 N3' 1.611(7) . ?
O6 C2A 1.212(11) . ?
O7 C4A 1.238(12) . ?
O8 C6 1.227(12) . ?
O9 C13 1.280(16) . ?
O10 C27 1.319(19) . ?
O10 C30 1.45(3) . ?
O11 C34 1.375(17) . ?
O11 C37 1.51(3) . ?
O11 C37B 1.51(3) . ?
O11 C37A 1.51(3) . ?
O12 C39 1.37(2) . ?
O12 H14A 0.96(3) . ?
O13 C38 1.37(2) . ?
O13 H13 0.95(3) . ?
N1 C2 1.344(15) . ?
N1 C6 1.424(13) . ?
N1 H1 0.8800 . ?
N3 C2 1.291(14) . ?
N3 C4 1.373(10) . ?
N7 C8 1.272(12) . ?
N7 C5 1.394(11) . ?
N8 C13 1.312(15) . ?
N8 C2 1.410(13) . ?
N8 H8N 0.8800 . ?
N9 C4 1.373(11) . ?
N9 C8 1.384(10) . ?
N9 C1' 1.477(10) . ?
C4 C5 1.391(12) . ?
C5 C6 1.409(13) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C5A 1.548(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O4A 1.17(2) . ?
C11 O3'A 1.289(18) . ?
C11 C12 1.484(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(18) . ?
C14 C16 1.49(3) . ?
C14 C15 1.55(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5' 1.444(8) . ?
C17 C31 1.521(13) . ?
C17 C24 1.539(13) . ?
C17 C18 1.554(12) . ?
C18 C19 1.391(13) . ?
C18 C23 1.395(11) . ?
C19 C20 1.384(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.391(16) . ?
C24 C29 1.421(13) . ?
C25 C26 1.380(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.45(2) . ?
C28 C29 1.358(19) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.368(16) . ?
C31 C32 1.399(14) . ?
C32 C33 1.390(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(2) . ?
C35 C36 1.380(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9801 . ?
C37 H37B 0.9801 . ?
C37 H37C 0.9801 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9801 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9801 . ?
O1' C1' 1.410(9) . ?
O1' C4' 1.442(10) . ?
O5' C5' 1.416(10) . ?
N3' C3' 1.459(10) . ?
N3' H3' 0.8800 . ?
C1' C2' 1.528(11) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.528(10) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3' C4' 1.522(10) . ?
C3' H2 1.0000 . ?
C4' C5' 1.504(10) . ?
C4' H4' 1.0000 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
O1'A C1'A 1.415(10) . ?
O1'A C4'A 1.432(9) . ?
O3'A C3'A 1.459(16) . ?
O5'A C5'A 1.442(10) . ?
C1'A N1A 1.475(11) . ?
C1'A C2'A 1.504(12) . ?
C1'A H1'A 1.0000 . ?
C2'A C3'A 1.458(13) . ?
C2'A H2'3 0.9900 . ?
C2'A H2'4 0.9900 . ?
C3'A O3'B 1.47(2) . ?
C3'A C4'A 1.578(12) . ?
C3'A H3'A 1.0000 . ?
C4'A C5'A 1.512(11) . ?
C4'A H4'A 1.0000 . ?
C5'A H5'3 0.9900 . ?
C5'A H5'4 0.9900 . ?
O3'B C11A 1.27(2) . ?
N1A C2A 1.364(11) . ?
N1A C6A 1.385(10) . ?
N3A C2A 1.362(12) . ?
N3A C4A 1.409(14) . ?
N3A H3A 0.8800 . ?
C4A C5A 1.449(14) . ?
C5A C6A 1.350(12) . ?
C6A H6A 0.9500 . ?
C11A O4B 1.25(3) . ?
C11A C12A 1.48(3) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C37A H37D 0.9812 . ?
C37A H37E 0.9811 . ?
C37A H37F 0.9812 . ?
C37B H37G 0.9800 . ?
C37B H37H 0.9800 . ?
C37B H37I 0.9800 . ?
O13A C38A 1.37(2) . ?
O13A H13 0.97(3) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
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
C4 N3 C2 N1 2.8(13) . . . . ?
C4 N3 C2 N8 -177.2(7) . . . . ?
C6 N1 C2 N3 -3.9(15) . . . . ?
C6 N1 C2 N8 176.1(8) . . . . ?
C13 N8 C2 N3 -177.8(11) . . . . ?
C13 N8 C2 N1 2.1(17) . . . . ?
C2 N3 C4 N9 179.3(7) . . . . ?
C2 N3 C4 C5 1.2(12) . . . . ?
C8 N9 C4 N3 -177.0(7) . . . . ?
C1' N9 C4 N3 -2.1(11) . . . . ?
C8 N9 C4 C5 1.5(7) . . . . ?
C1' N9 C4 C5 176.4(7) . . . . ?
N3 C4 C5 N7 178.6(7) . . . . ?
N9 C4 C5 N7 0.3(8) . . . . ?
N3 C4 C5 C6 -4.3(12) . . . . ?
N9 C4 C5 C6 177.4(7) . . . . ?
C8 N7 C5 C4 -2.1(8) . . . . ?
C8 N7 C5 C6 -178.7(8) . . . . ?
C4 C5 C6 O8 -176.7(8) . . . . ?
N7 C5 C6 O8 -0.4(15) . . . . ?
C4 C5 C6 N1 2.9(10) . . . . ?
N7 C5 C6 N1 179.3(8) . . . . ?
C2 N1 C6 O8 -179.7(9) . . . . ?
C2 N1 C6 C5 0.6(12) . . . . ?
C5 N7 C8 N9 3.3(9) . . . . ?
C4 N9 C8 N7 -3.1(9) . . . . ?
C1' N9 C8 N7 -177.5(7) . . . . ?
C2 N8 C13 O9 4(2) . . . . ?
C2 N8 C13 C14 -179.3(12) . . . . ?
O9 C13 C14 C16 -43(2) . . . . ?
N8 C13 C14 C16 140.6(14) . . . . ?
O9 C13 C14 C15 80(2) . . . . ?
N8 C13 C14 C15 -96.4(19) . . . . ?
O5' C17 C18 C19 -0.1(11) . . . . ?
C31 C17 C18 C19 -122.5(9) . . . . ?
C24 C17 C18 C19 112.4(9) . . . . ?
O5' C17 C18 C23 -179.0(8) . . . . ?
C31 C17 C18 C23 58.6(10) . . . . ?
C24 C17 C18 C23 -66.5(10) . . . . ?
C23 C18 C19 C20 -2.9(14) . . . . ?
C17 C18 C19 C20 178.1(9) . . . . ?
C18 C19 C20 C21 4.8(16) . . . . ?
C19 C20 C21 C22 -4.2(16) . . . . ?
C20 C21 C22 C23 1.8(17) . . . . ?
C19 C18 C23 C22 0.5(14) . . . . ?
C17 C18 C23 C22 179.5(9) . . . . ?
C21 C22 C23 C18 0.0(17) . . . . ?
O5' C17 C24 C25 27.4(12) . . . . ?
C31 C17 C24 C25 146.7(10) . . . . ?
C18 C17 C24 C25 -88.0(11) . . . . ?
O5' C17 C24 C29 -159.9(10) . . . . ?
C31 C17 C24 C29 -40.6(13) . . . . ?
C18 C17 C24 C29 84.6(12) . . . . ?
C29 C24 C25 C26 -1.9(19) . . . . ?
C17 C24 C25 C26 171.0(13) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C30 O10 C27 C26 13(3) . . . . ?
C30 O10 C27 C28 -172.1(14) . . . . ?
C25 C26 C27 O10 177.2(16) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
O10 C27 C28 C29 -179.8(14) . . . . ?
C26 C27 C28 C29 -5(2) . . . . ?
C27 C28 C29 C24 3(2) . . . . ?
C25 C24 C29 C28 0.1(18) . . . . ?
C17 C24 C29 C28 -172.8(12) . . . . ?
O5' C17 C31 C36 -100.7(9) . . . . ?
C24 C17 C31 C36 143.0(9) . . . . ?
C18 C17 C31 C36 21.2(11) . . . . ?
O5' C17 C31 C32 70.4(10) . . . . ?
C24 C17 C31 C32 -45.9(10) . . . . ?
C18 C17 C31 C32 -167.7(7) . . . . ?
C36 C31 C32 C33 -0.5(13) . . . . ?
C17 C31 C32 C33 -172.0(8) . . . . ?
C31 C32 C33 C34 2.5(14) . . . . ?
C32 C33 C34 O11 -179.7(10) . . . . ?
C32 C33 C34 C35 -3.8(16) . . . . ?
C37 O11 C34 C33 -163.0(19) . . . . ?
C37B O11 C34 C33 173.8(18) . . . . ?
C37A O11 C34 C33 -138(6) . . . . ?
C37 O11 C34 C35 21(2) . . . . ?
C37B O11 C34 C35 -2(2) . . . . ?
C37A O11 C34 C35 47(6) . . . . ?
C33 C34 C35 C36 3.0(17) . . . . ?
O11 C34 C35 C36 178.5(12) . . . . ?
C32 C31 C36 C35 -0.3(15) . . . . ?
C17 C31 C36 C35 170.9(9) . . . . ?
C34 C35 C36 C31 -0.9(17) . . . . ?
C31 C17 O5' C5' 42.2(9) . . . . ?
C24 C17 O5' C5' 163.6(7) . . . . ?
C18 C17 O5' C5' -82.3(9) . . . . ?
O5 P1 N3' C3' 177.7(6) . . . . ?
O5'A P1 N3' C3' -58.6(7) . . . . ?
S1 P1 N3' C3' 49.4(7) . . . . ?
C4' O1' C1' N9 -126.5(6) . . . . ?
C4' O1' C1' C2' -5.9(7) . . . . ?
C4 N9 C1' O1' -163.1(6) . . . . ?
C8 N9 C1' O1' 10.2(10) . . . . ?
C4 N9 C1' C2' 78.5(8) . . . . ?
C8 N9 C1' C2' -108.1(8) . . . . ?
O1' C1' C2' C3' -18.5(7) . . . . ?
N9 C1' C2' C3' 97.4(7) . . . . ?
P1 N3' C3' C4' -169.0(5) . . . . ?
P1 N3' C3' C2' 76.0(8) . . . . ?
C1' C2' C3' N3' 154.3(6) . . . . ?
C1' C2' C3' C4' 33.9(7) . . . . ?
C1' O1' C4' C5' 153.0(6) . . . . ?
C1' O1' C4' C3' 28.3(7) . . . . ?
N3' C3' C4' O1' -162.5(6) . . . . ?
C2' C3' C4' O1' -38.9(7) . . . . ?
N3' C3' C4' C5' 77.0(8) . . . . ?
C2' C3' C4' C5' -159.5(7) . . . . ?
C17 O5' C5' C4' 170.5(7) . . . . ?
O1' C4' C5' O5' -66.0(7) . . . . ?
C3' C4' C5' O5' 51.9(9) . . . . ?
O4A C11 O3'A C3'A -12(4) . . . . ?
C12 C11 O3'A C3'A 179.3(19) . . . . ?
O5 P1 O5'A C5'A -74.0(7) . . . . ?
N3' P1 O5'A C5'A 164.5(6) . . . . ?
S1 P1 O5'A C5'A 50.7(6) . . . . ?
C4'A O1'A C1'A N1A -151.8(6) . . . . ?
C4'A O1'A C1'A C2'A -25.6(8) . . . . ?
O1'A C1'A C2'A C3'A 39.3(8) . . . . ?
N1A C1'A C2'A C3'A 159.3(7) . . . . ?
C1'A C2'A C3'A O3'A 79.2(12) . . . . ?
C1'A C2'A C3'A O3'B 68.9(13) . . . . ?
C1'A C2'A C3'A C4'A -36.7(8) . . . . ?
C11 O3'A C3'A C2'A 137(2) . . . . ?
C11 O3'A C3'A C4'A -113(2) . . . . ?
C1'A O1'A C4'A C5'A 125.5(7) . . . . ?
C1'A O1'A C4'A C3'A 2.4(8) . . . . ?
C2'A C3'A C4'A O1'A 22.3(8) . . . . ?
O3'A C3'A C4'A O1'A -86.9(10) . . . . ?
O3'B C3'A C4'A O1'A -89.3(10) . . . . ?
C2'A C3'A C4'A C5'A -97.1(8) . . . . ?
O3'A C3'A C4'A C5'A 153.6(9) . . . . ?
O3'B C3'A C4'A C5'A 151.2(10) . . . . ?
P1 O5'A C5'A C4'A 142.3(6) . . . . ?
O1'A C4'A C5'A O5'A -70.3(9) . . . . ?
C3'A C4'A C5'A O5'A 45.7(9) . . . . ?
C2'A C3'A O3'B C11A 149(2) . . . . ?
C4'A C3'A O3'B C11A -103(2) . . . . ?
O1'A C1'A N1A C2A -131.9(7) . . . . ?
C2'A C1'A N1A C2A 109.7(8) . . . . ?
O1'A C1'A N1A C6A 42.6(9) . . . . ?
C2'A C1'A N1A C6A -75.8(10) . . . . ?
C4A N3A C2A O6 179.0(8) . . . . ?
C4A N3A C2A N1A -1.8(12) . . . . ?
C6A N1A C2A O6 178.8(8) . . . . ?
C1'A N1A C2A O6 -6.9(12) . . . . ?
C6A N1A C2A N3A -0.4(11) . . . . ?
C1'A N1A C2A N3A 173.9(7) . . . . ?
C2A N3A C4A O7 -176.9(9) . . . . ?
C2A N3A C4A C5A 2.4(12) . . . . ?
O7 C4A C5A C6A 178.4(8) . . . . ?
N3A C4A C5A C6A -0.8(11) . . . . ?
O7 C4A C5A C10 -1.9(13) . . . . ?
N3A C4A C5A C10 178.9(7) . . . . ?
C4A C5A C6A N1A -1.1(12) . . . . ?
C10 C5A C6A N1A 179.3(7) . . . . ?
C2A N1A C6A C5A 1.8(12) . . . . ?
C1'A N1A C6A C5A -172.4(8) . . . . ?
C3'A O3'B C11A O4B 0(4) . . . . ?
C3'A O3'B C11A C12A -178(3) . . . . ?
