#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:41:09 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298181 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249857.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_7249857
loop_
_publ_author_name
'Kaszubowski, Oskar'
'Ślepokura, Katarzyna'
'Wojciechowski, Jakub'
_publ_section_title
;
 Same but different: structural diversity of cytidine
 5′-monophosphate (CMP) (an)hydrates
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1174
_journal_page_last               1184
_journal_paper_doi               10.1039/D4CE00965G
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C9 H14 N3 O8 P, 0.5H2 O'
_chemical_formula_sum            'C9 H15 N3 O8.5 P'
_chemical_formula_weight         332.21
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.48(2)
_cell_angle_beta                 92.04(2)
_cell_angle_gamma                95.55(2)
_cell_formula_units_Z            2
_cell_length_a                   4.7974(8)
_cell_length_b                   8.2932(10)
_cell_length_c                   16.861(3)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3170
_cell_measurement_theta_min      2.6500
_cell_volume                     653.29(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6382
_diffrn_reflns_point_group_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.573
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.645
_diffrn_reflns_theta_min         2.678
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0743
_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)+(0.0942P)²+3.1692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.252
_reflns_Friedel_fraction_full    0.258
_reflns_Friedel_fraction_max     0.230
_reflns_number_gt                2725
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00965g2.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 7249850--7249858.cif.'
_cod_original_cell_volume        653.29(18)
_cod_original_formula_sum        'C9 H15 N3 O8.50 P'
_cod_database_code               7249857
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1A P 0.6345(4) -0.0988(3) 0.14479(17) 0.0294(6) Uani 1 1 d . . . . .
O11A O 0.7121(13) -0.2654(9) 0.1525(5) 0.0329(17) Uani 1 1 d . . . . .
O12A O 0.3768(13) -0.0960(9) 0.0905(4) 0.0295(16) Uani 1 1 d . . . . .
O13A O 0.8894(13) 0.0041(9) 0.1169(5) 0.0323(17) Uani 1 1 d . . . . .
H13A H 1.035579 -0.004781 0.143896 0.048 Uiso 1 1 calc R U . . .
O2A O 0.3015(15) 0.6917(9) 0.2919(5) 0.0358(17) Uani 1 1 d . . . . .
O2'A O 0.6930(15) 0.5336(10) 0.4468(5) 0.0372(17) Uani 1 1 d . . . . .
H2OA H 0.614635 0.531330 0.490373 0.056 Uiso 1 1 calc R U . . .
O3'A O 0.4161(18) 0.1997(10) 0.4432(5) 0.0421(19) Uani 1 1 d . . . . .
H3OA H 0.505876 0.258310 0.484210 0.063 Uiso 1 1 calc R U . . .
O4'A O 0.8491(14) 0.3382(9) 0.2911(5) 0.0325(16) Uani 1 1 d . . . . .
O5'A O 0.5722(14) 0.0092(9) 0.2297(4) 0.0329(16) Uani 1 1 d . . . . .
N1A N 0.4724(16) 0.4503(11) 0.2318(5) 0.0294(18) Uani 1 1 d . . . . .
N3A N 0.1342(16) 0.5640(11) 0.1650(6) 0.0309(19) Uani 1 1 d . . . . .
H3A H 0.009286 0.635333 0.165981 0.037 Uiso 1 1 calc R U . . .
N4A N -0.0346(19) 0.4576(12) 0.0334(6) 0.040(2) Uani 1 1 d . . . . .
H41A H -0.149476 0.535001 0.037055 0.048 Uiso 1 1 calc R U . . .
H42A H -0.032961 0.383755 -0.011888 0.048 Uiso 1 1 calc R U . . .
C2A C 0.303(2) 0.5799(13) 0.2333(6) 0.034(2) Uani 1 1 d . . . . .
C4A C 0.1390(19) 0.4523(13) 0.0973(6) 0.029(2) Uani 1 1 d . . . . .
C5A C 0.325(2) 0.3271(13) 0.0958(7) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.336141 0.243115 0.049064 0.042 Uiso 1 1 calc R U . . .
C6A C 0.480(2) 0.3347(13) 0.1635(7) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.605298 0.252914 0.163823 0.038 Uiso 1 1 calc R U . . .
C1'A C 0.6679(19) 0.4690(13) 0.3059(7) 0.029(2) Uani 1 1 d . . . . .
H1'A H 0.781761 0.579406 0.316329 0.035 Uiso 1 1 calc R U . . .
C2'A C 0.5088(19) 0.4472(12) 0.3800(6) 0.027(2) Uani 1 1 d . . . . .
H2'A H 0.320125 0.488978 0.380126 0.033 Uiso 1 1 calc R U . . .
C3'A C 0.493(2) 0.2610(14) 0.3728(6) 0.033(2) Uani 1 1 d . . . . .
H3'A H 0.348241 0.209835 0.328493 0.039 Uiso 1 1 calc R U . . .
C4'A C 0.771(2) 0.2168(13) 0.3430(6) 0.032(2) Uani 1 1 d . . . . .
H4'A H 0.910583 0.236405 0.390418 0.038 Uiso 1 1 calc R U . . .
C5'A C 0.778(2) 0.0431(14) 0.2957(6) 0.035(2) Uani 1 1 d . . . . .
H5'2 H 0.966739 0.030088 0.274695 0.042 Uiso 1 1 calc R U . . .
H5'1 H 0.740787 -0.036530 0.331642 0.042 Uiso 1 1 calc R U . . .
P1B P 0.7866(5) 0.4808(3) 0.64589(17) 0.0304(6) Uani 1 1 d . . . . .
O11B O 0.8763(15) 0.3186(9) 0.6566(5) 0.0360(17) Uani 1 1 d . . . . .
O12B O 0.5260(14) 0.4766(9) 0.5924(4) 0.0334(16) Uani 1 1 d . . . . .
O13B O 1.0271(16) 0.5899(9) 0.6154(5) 0.0372(18) Uani 1 1 d . . . . .
H13B H 1.179246 0.549062 0.619595 0.056 Uiso 1 1 calc R U . . .
O2B O 0.4925(16) 1.2705(10) 0.8243(5) 0.0387(19) Uani 1 1 d . . . . .
O2'B O 0.8835(17) 1.0855(10) 0.9666(5) 0.0380(18) Uani 1 1 d . . . . .
H2OB H 0.841849 1.047493 1.007744 0.057 Uiso 1 1 calc R U . . .
O3'B O 0.6329(16) 0.7485(10) 0.9565(5) 0.0364(17) Uani 1 1 d . . . . .
H3OB H 0.605155 0.823897 0.995833 0.055 Uiso 1 1 calc R U . . .
O4'B O 1.0188(14) 0.9057(9) 0.8063(4) 0.0324(16) Uani 1 1 d . . . . .
O5'B O 0.7242(14) 0.5884(9) 0.7330(4) 0.0333(17) Uani 1 1 d . . . . .
N1B N 0.6525(18) 1.0344(10) 0.7547(5) 0.0309(19) Uani 1 1 d . . . . .
N3B N 0.3010(19) 1.1575(11) 0.6970(6) 0.034(2) Uani 1 1 d . . . . .
H3B H 0.177016 1.229934 0.701660 0.040 Uiso 1 1 calc R U . . .
N4B N 0.1258(19) 1.0653(11) 0.5672(6) 0.036(2) Uani 1 1 d . . . . .
H41B H 0.012128 1.143527 0.575087 0.043 Uiso 1 1 calc R U . . .
H42B H 0.121278 0.997015 0.519938 0.043 Uiso 1 1 calc R U . . .
C2B C 0.479(2) 1.1626(13) 0.7631(7) 0.032(2) Uani 1 1 d . . . . .
C4B C 0.300(2) 1.0508(13) 0.6256(7) 0.034(2) Uani 1 1 d . . . . .
C5B C 0.481(2) 0.9242(13) 0.6187(7) 0.032(2) Uani 1 1 d . . . . .
H5B H 0.478474 0.842132 0.570418 0.039 Uiso 1 1 calc R U . . .
C6B C 0.658(2) 0.9240(14) 0.6834(7) 0.035(2) Uani 1 1 d . . . . .
H6B H 0.790084 0.844594 0.678792 0.042 Uiso 1 1 calc R U . . .
C1'B C 0.849(2) 1.0330(13) 0.8255(7) 0.032(2) Uani 1 1 d . . . . .
H1'B H 0.970697 1.140961 0.839049 0.038 Uiso 1 1 calc R U . . .
C2'B C 0.698(2) 1.0059(12) 0.9001(6) 0.030(2) Uani 1 1 d . . . . .
H2'B H 0.512011 1.051361 0.902489 0.036 Uiso 1 1 calc R U . . .
C3'B C 0.666(2) 0.8152(14) 0.8868(6) 0.032(2) Uani 1 1 d . . . . .
H3'B H 0.508356 0.767955 0.845910 0.039 Uiso 1 1 calc R U . . .
C4'B C 0.946(2) 0.7761(14) 0.8508(6) 0.032(2) Uani 1 1 d . . . . .
H4'B H 1.089963 0.785631 0.896215 0.038 Uiso 1 1 calc R U . . .
C5'B C 0.939(2) 0.6083(15) 0.7975(6) 0.034(2) Uani 1 1 d . . . . .
H5'4 H 1.124037 0.594939 0.774191 0.041 Uiso 1 1 calc R U . . .
H5'3 H 0.900248 0.522231 0.829937 0.041 Uiso 1 1 calc R U . . .
O1W O 0.083(3) 0.8036(13) 0.4391(7) 0.070(3) Uani 1 1 d DG . . . .
H2W H 0.122538 0.760296 0.391967 0.106 Uiso 1 1 d DG U . . .
H1W H 0.027918 0.727279 0.462749 0.106 Uiso 1 1 d DG U . . .
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'
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
O11A P1A O12A 116.5(4) . . ?
O11A P1A O13A 110.1(4) . . ?
O12A P1A O13A 109.3(4) . . ?
O11A P1A O5'A 111.9(4) . . yes
O12A P1A O5'A 104.5(4) . . yes
O13A P1A O5'A 103.6(4) . . yes
P1A O13A H13A 109.5 . . ?
C2'A O2'A H2OA 109.5 . . ?
C3'A O3'A H3OA 109.5 . . ?
C1'A O4'A C4'A 109.1(7) . . ?
C5'A O5'A P1A 120.7(7) . . ?
C6A N1A C2A 120.1(8) . . ?
C6A N1A C1'A 124.7(8) . . ?
C2A N1A C1'A 114.6(8) . . ?
C4A N3A C2A 126.5(9) . . ?
C4A N3A H3A 116.7 . . ?
C2A N3A H3A 116.7 . . ?
C4A N4A H41A 120.0 . . ?
C4A N4A H42A 120.0 . . ?
H41A N4A H42A 120.0 . . ?
O2A C2A N3A 123.6(11) . . ?
O2A C2A N1A 122.4(10) . . ?
N3A C2A N1A 113.9(9) . . ?
N3A C4A N4A 119.3(9) . . ?
N3A C4A C5A 118.1(9) . . ?
N4A C4A C5A 122.6(10) . . ?
C6A C5A C4A 116.3(10) . . ?
C6A C5A H5A 121.9 . . ?
C4A C5A H5A 121.9 . . ?
C5A C6A N1A 124.7(10) . . ?
C5A C6A H6A 117.7 . . ?
N1A C6A H6A 117.7 . . ?
O4'A C1'A N1A 107.9(8) . . ?
O4'A C1'A C2'A 106.6(8) . . ?
N1A C1'A C2'A 111.6(8) . . ?
O4'A C1'A H1'A 110.2 . . ?
N1A C1'A H1'A 110.2 . . ?
C2'A C1'A H1'A 110.2 . . ?
O2'A C2'A C3'A 111.7(8) . . ?
O2'A C2'A C1'A 104.0(8) . . ?
C3'A C2'A C1'A 101.2(8) . . ?
O2'A C2'A H2'A 113.0 . . ?
C3'A C2'A H2'A 113.0 . . ?
C1'A C2'A H2'A 113.0 . . ?
O3'A C3'A C4'A 114.2(9) . . ?
O3'A C3'A C2'A 116.4(9) . . ?
C4'A C3'A C2'A 104.3(8) . . ?
O3'A C3'A H3'A 107.1 . . ?
C4'A C3'A H3'A 107.1 . . ?
C2'A C3'A H3'A 107.1 . . ?
O4'A C4'A C3'A 103.9(8) . . ?
O4'A C4'A C5'A 110.1(9) . . ?
C3'A C4'A C5'A 116.2(9) . . ?
O4'A C4'A H4'A 108.8 . . ?
C3'A C4'A H4'A 108.8 . . ?
C5'A C4'A H4'A 108.8 . . ?
O5'A C5'A C4'A 109.9(8) . . ?
O5'A C5'A H5'2 109.7 . . ?
C4'A C5'A H5'2 109.7 . . ?
O5'A C5'A H5'1 109.7 . . ?
C4'A C5'A H5'1 109.7 . . ?
H5'2 C5'A H5'1 108.2 . . ?
O11B P1B O12B 117.3(4) . . ?
O11B P1B O13B 111.9(4) . . ?
O12B P1B O13B 107.9(4) . . ?
O11B P1B O5'B 109.4(4) . . yes
O12B P1B O5'B 105.5(4) . . yes
O13B P1B O5'B 103.9(4) . . yes
P1B O13B H13B 109.5 . . ?
C2'B O2'B H2OB 109.5 . . ?
C3'B O3'B H3OB 109.5 . . ?
C1'B O4'B C4'B 110.9(8) . . ?
C5'B O5'B P1B 117.3(6) . . ?
C6B N1B C2B 121.7(9) . . ?
C6B N1B C1'B 121.3(8) . . ?
C2B N1B C1'B 116.8(8) . . ?
C4B N3B C2B 125.2(10) . . ?
C4B N3B H3B 117.4 . . ?
C2B N3B H3B 117.4 . . ?
C4B N4B H41B 120.0 . . ?
C4B N4B H42B 120.0 . . ?
H41B N4B H42B 120.0 . . ?
O2B C2B N3B 123.6(10) . . ?
O2B C2B N1B 121.8(9) . . ?
N3B C2B N1B 114.6(9) . . ?
N4B C4B N3B 118.2(10) . . ?
N4B C4B C5B 123.2(10) . . ?
N3B C4B C5B 118.5(10) . . ?
C6B C5B C4B 117.7(10) . . ?
C6B C5B H5B 121.1 . . ?
C4B C5B H5B 121.1 . . ?
N1B C6B C5B 121.8(10) . . ?
N1B C6B H6B 119.1 . . ?
C5B C6B H6B 119.1 . . ?
O4'B C1'B N1B 110.2(8) . . ?
O4'B C1'B C2'B 106.8(8) . . ?
N1B C1'B C2'B 112.8(9) . . ?
O4'B C1'B H1'B 109.0 . . ?
N1B C1'B H1'B 109.0 . . ?
C2'B C1'B H1'B 109.0 . . ?
O2'B C2'B C1'B 104.9(9) . . ?
O2'B C2'B C3'B 114.0(8) . . ?
C1'B C2'B C3'B 101.2(8) . . ?
O2'B C2'B H2'B 112.0 . . ?
C1'B C2'B H2'B 112.0 . . ?
C3'B C2'B H2'B 112.0 . . ?
O3'B C3'B C4'B 110.0(8) . . ?
O3'B C3'B C2'B 116.1(9) . . ?
C4'B C3'B C2'B 101.0(8) . . ?
O3'B C3'B H3'B 109.8 . . ?
C4'B C3'B H3'B 109.8 . . ?
C2'B C3'B H3'B 109.8 . . ?
O4'B C4'B C5'B 111.2(9) . . ?
O4'B C4'B C3'B 105.0(8) . . ?
C5'B C4'B C3'B 114.6(9) . . ?
O4'B C4'B H4'B 108.6 . . ?
C5'B C4'B H4'B 108.6 . . ?
C3'B C4'B H4'B 108.6 . . ?
O5'B C5'B C4'B 109.9(8) . . ?
O5'B C5'B H5'4 109.7 . . ?
C4'B C5'B H5'4 109.7 . . ?
O5'B C5'B H5'3 109.7 . . ?
C4'B C5'B H5'3 109.7 . . ?
H5'4 C5'B H5'3 108.2 . . ?
H2W O1W H1W 108.1 . . ?
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
P1A O11A 1.494(7) . yes
P1A O12A 1.517(7) . yes
P1A O13A 1.564(7) . yes
P1A O5'A 1.586(8) . yes
O13A H13A 0.8400 . ?
O2A C2A 1.215(13) . ?
O2'A C2'A 1.430(12) . ?
O2'A H2OA 0.8400 . ?
O3'A C3'A 1.427(13) . ?
O3'A H3OA 0.8400 . ?
O4'A C1'A 1.444(12) . ?
O4'A C4'A 1.490(12) . ?
O5'A C5'A 1.428(12) . ?
N1A C6A 1.347(14) . ?
N1A C2A 1.405(13) . ?
N1A C1'A 1.508(13) . ?
N3A C4A 1.321(14) . ?
N3A C2A 1.361(13) . ?
N3A H3A 0.8800 . ?
N4A C4A 1.348(13) . ?
N4A H41A 0.8800 . ?
N4A H42A 0.8800 . ?
C4A C5A 1.429(14) . ?
C5A C6A 1.328(15) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1'A C2'A 1.520(14) . ?
C1'A H1'A 1.0000 . ?
C2'A C3'A 1.520(14) . ?
C2'A H2'A 1.0000 . ?
C3'A C4'A 1.497(15) . ?
C3'A H3'A 1.0000 . ?
C4'A C5'A 1.505(15) . ?
C4'A H4'A 1.0000 . ?
C5'A H5'2 0.9900 . ?
C5'A H5'1 0.9900 . ?
P1B O11B 1.493(8) . yes
P1B O12B 1.509(7) . yes
P1B O13B 1.562(8) . yes
P1B O5'B 1.614(8) . yes
O13B H13B 0.8400 . ?
O2B C2B 1.218(13) . ?
O2'B C2'B 1.417(12) . ?
O2'B H2OB 0.8400 . ?
O3'B C3'B 1.403(13) . ?
O3'B H3OB 0.8400 . ?
O4'B C1'B 1.389(12) . ?
O4'B C4'B 1.452(13) . ?
O5'B C5'B 1.445(11) . ?
N1B C6B 1.360(13) . ?
N1B C2B 1.400(13) . ?
N1B C1'B 1.498(13) . ?
N3B C4B 1.344(14) . ?
N3B C2B 1.373(13) . ?
N3B H3B 0.8800 . ?
N4B C4B 1.302(14) . ?
N4B H41B 0.8800 . ?
N4B H42B 0.8800 . ?
C4B C5B 1.414(15) . ?
C5B C6B 1.361(15) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1'B C2'B 1.520(15) . ?
C1'B H1'B 1.0000 . ?
C2'B C3'B 1.544(14) . ?
C2'B H2'B 1.0000 . ?
C3'B C4'B 1.527(14) . ?
C3'B H3'B 1.0000 . ?
C4'B C5'B 1.495(15) . ?
C4'B H4'B 1.0000 . ?
C5'B H5'4 0.9900 . ?
C5'B H5'3 0.9900 . ?
O1W H2W 0.8402 . ?
O1W H1W 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13A H13A O12A 0.84 2.03 2.580(9) 122.1 1_655
O2'A H2OA O12B 0.84 1.92 2.724(11) 161.1 .
O3'A H3OA O12B 0.84 2.29 3.042(11) 148.9 .
O13B H13B O12B 0.84 1.86 2.668(11) 159.5 1_655
O2'B H2OB O13A 0.84 1.95 2.749(11) 157.6 1_566
O3'B H3OB O12A 0.84 2.01 2.761(10) 148.7 1_566
O3'B H3OB O13A 0.84 2.54 3.209(12) 137.3 1_566
O1W H1W O2'A 0.84 2.13 2.803(12) 137.1 1_455
O1W H2W O2A 0.84 1.93 2.751(13) 165.9 .
N3A H3A O11A 0.88 1.74 2.605(10) 165.6 1_465
N3B H3B O11B 0.88 1.88 2.681(11) 149.8 1_465
N4A H41A O11A 0.88 2.45 3.108(12) 132.2 1_465
N4A H42A O2'B 0.88 2.42 3.049(12) 128.9 1_444
N4B H41B O11B 0.88 1.97 2.733(12) 144.5 1_465
N4B H42B O1W 0.88 1.88 2.728(14) 162.2 .
C5A H5A O2'B 0.95 2.62 3.218(13) 121.2 1_444
C6A H6A O13A 0.95 2.59 3.506(13) 161.8 .
C6A H6A O5'A 0.95 2.49 3.182(12) 129.9 .
C2'A H2'A O2A 1.00 2.46 2.965(12) 110.6 .
C6B H6B O13B 0.95 2.56 3.457(14) 157.7 .
C6B H6B O5'B 0.95 2.47 3.102(13) 123.7 .
C2'B H2'B O2B 1.00 2.46 2.978(13) 112.0 .
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
O11A P1A O5'A C5'A 56.9(8) . . . . ?
O12A P1A O5'A C5'A -176.2(7) . . . . ?
O13A P1A O5'A C5'A -61.7(8) . . . . ?
C4A N3A C2A O2A 175.1(10) . . . . ?
C4A N3A C2A N1A -7.8(15) . . . . ?
C6A N1A C2A O2A -175.9(10) . . . . ?
C1'A N1A C2A O2A -4.9(15) . . . . ?
C6A N1A C2A N3A 7.0(14) . . . . ?
C1'A N1A C2A N3A 178.0(8) . . . . ?
C2A N3A C4A N4A -177.0(10) . . . . ?
C2A N3A C4A C5A 4.7(15) . . . . ?
N3A C4A C5A C6A -0.4(15) . . . . ?
N4A C4A C5A C6A -178.7(10) . . . . ?
C4A C5A C6A N1A 0.2(16) . . . . ?
C2A N1A C6A C5A -3.8(15) . . . . ?
C1'A N1A C6A C5A -173.8(10) . . . . ?
C4'A O4'A C1'A N1A -109.3(8) . . . . ?
C4'A O4'A C1'A C2'A 10.7(10) . . . . ?
C6A N1A C1'A O4'A -2.7(13) . . . . ?
C2A N1A C1'A O4'A -173.2(8) . . . . yes
C6A N1A C1'A C2'A -119.5(10) . . . . ?
C2A N1A C1'A C2'A 70.0(11) . . . . ?
O4'A C1'A C2'A O2'A 85.9(9) . . . . ?
N1A C1'A C2'A O2'A -156.6(8) . . . . ?
O4'A C1'A C2'A C3'A -30.1(9) . . . . ?
N1A C1'A C2'A C3'A 87.5(9) . . . . ?
O2'A C2'A C3'A O3'A 55.1(11) . . . . ?
C1'A C2'A C3'A O3'A 165.3(9) . . . . ?
O2'A C2'A C3'A C4'A -71.8(10) . . . . ?
C1'A C2'A C3'A C4'A 38.4(9) . . . . ?
C1'A O4'A C4'A C3'A 13.7(10) . . . . ?
C1'A O4'A C4'A C5'A 138.8(9) . . . . ?
O3'A C3'A C4'A O4'A -160.8(9) . . . . ?
C2'A C3'A C4'A O4'A -32.6(10) . . . . ?
O3'A C3'A C4'A C5'A 78.1(12) . . . . ?
C2'A C3'A C4'A C5'A -153.7(9) . . . . ?
P1A O5'A C5'A C4'A 142.4(8) . . . . ?
O4'A C4'A C5'A O5'A -63.6(11) . . . . ?
C3'A C4'A C5'A O5'A 54.2(12) . . . . ?
O11B P1B O5'B C5'B 51.1(9) . . . . ?
O12B P1B O5'B C5'B 178.2(8) . . . . ?
O13B P1B O5'B C5'B -68.5(8) . . . . ?
C4B N3B C2B O2B 172.8(10) . . . . ?
C4B N3B C2B N1B -6.0(15) . . . . ?
C6B N1B C2B O2B -173.0(10) . . . . ?
C1'B N1B C2B O2B 1.8(14) . . . . ?
C6B N1B C2B N3B 5.7(14) . . . . ?
C1'B N1B C2B N3B -179.4(9) . . . . ?
C2B N3B C4B N4B -177.3(10) . . . . ?
C2B N3B C4B C5B 5.3(16) . . . . ?
N4B C4B C5B C6B 178.7(11) . . . . ?
N3B C4B C5B C6B -4.0(15) . . . . ?
C2B N1B C6B C5B -5.3(16) . . . . ?
C1'B N1B C6B C5B -179.9(10) . . . . ?
C4B C5B C6B N1B 4.2(16) . . . . ?
C4'B O4'B C1'B N1B -110.0(9) . . . . ?
C4'B O4'B C1'B C2'B 12.9(11) . . . . ?
C6B N1B C1'B O4'B -1.4(13) . . . . ?
C2B N1B C1'B O4'B -176.3(9) . . . . yes
C6B N1B C1'B C2'B -120.7(10) . . . . ?
C2B N1B C1'B C2'B 64.5(12) . . . . ?
O4'B C1'B C2'B O2'B 86.7(10) . . . . ?
N1B C1'B C2'B O2'B -152.1(8) . . . . ?
O4'B C1'B C2'B C3'B -32.1(10) . . . . ?
N1B C1'B C2'B C3'B 89.0(9) . . . . ?
O2'B C2'B C3'B O3'B 44.6(12) . . . . ?
C1'B C2'B C3'B O3'B 156.6(8) . . . . ?
O2'B C2'B C3'B C4'B -74.2(10) . . . . ?
C1'B C2'B C3'B C4'B 37.8(9) . . . . ?
C1'B O4'B C4'B C5'B 136.9(9) . . . . ?
C1'B O4'B C4'B C3'B 12.3(11) . . . . ?
O3'B C3'B C4'B O4'B -154.6(8) . . . . ?
C2'B C3'B C4'B O4'B -31.4(10) . . . . ?
O3'B C3'B C4'B C5'B 83.1(11) . . . . ?
C2'B C3'B C4'B C5'B -153.8(9) . . . . ?
P1B O5'B C5'B C4'B 145.2(8) . . . . ?
O4'B C4'B C5'B O5'B -62.8(11) . . . . ?
C3'B C4'B C5'B O5'B 56.1(12) . . . . ?
