#------------------------------------------------------------------------------
#$Date: 2016-02-17 15:53:03 +0200 (Wed, 17 Feb 2016) $
#$Revision: 176617 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020318
loop_
_publ_author_name
'Ślepokura, Katarzyna Anna'
_publ_section_title
;
 3':5'-Cyclic nucleotides: two sodium salts of cdTMP
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              35
_journal_page_last               47
_journal_paper_doi               10.1107/S2053229615022536
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na + , C10 H12 N2 O7 P - , 3.7H2 O'
_chemical_formula_moiety         'Na +, C10 H12 N2 O7 P -, 3.7(H2 O)'
_chemical_formula_sum            'C10 H19.4 N2 Na O10.7 P'
_chemical_formula_weight         392.83
_chemical_name_common
;
Thymidine 3':5'-cyclic phosphate sodium salt 3.7-hydrate
;
_chemical_name_systematic
;
Sodium thymidine 3':5'-cyclic phosphate 3.7-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 112.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   32.936(8)
_cell_length_b                   19.718(4)
_cell_length_c                   21.569(5)
_cell_measurement_reflns_used    18866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.76
_cell_volume                     12971(6)
_computing_cell_refinement
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_computing_data_collection
;
(CrysAlis CCD; Oxford Diffraction, 2010)
;
_computing_data_reduction
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Xcalibur PX κ-geometry diffractometer with Onyx CCD camera
;
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82355
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.442
_refine_ls_abs_structure_details
;
Flack x parameter determined using 4968 quotients
[(I⁺) - (I⁻)]/[(I⁺) + (I⁻)] (Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1954
_refine_ls_number_reflns         25620
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0521
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                13487
_reflns_number_total             25620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3608sup1.cif
_cod_data_source_block           II_tmpna1
_cod_depositor_comments
;Adding full bibliography for 2020317--2020318.cif.

 Adding full bibliography for 2020317--2020318.cif.
;
_cod_original_formula_sum        'C10 H19.40 N2 Na O10.70 P'
_cod_database_code               2020318
_cod_database_fobs_code          2020318
_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   0.927
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1A 0.57619(6) 0.41596(11) 0.90620(9) 0.0378(5) Uani d 1 . .
O O3A 0.59228(12) 0.4301(2) 0.85168(16) 0.0318(11) Uani d 1 . .
O O5A 0.56715(15) 0.4729(2) 0.9431(2) 0.0544(15) Uani d 1 . .
O O3'A 0.60994(13) 0.36499(18) 0.95970(16) 0.0342(11) Uani d 1 . .
O O4'A 0.58035(11) 0.20275(19) 0.88139(18) 0.0299(11) Uani d 1 . .
O O5'A 0.53247(11) 0.3712(2) 0.87575(19) 0.0396(12) Uani d 1 . .
O O2A 0.61156(13) 0.0530(2) 0.89081(19) 0.0324(11) Uani d 1 . .
O O4A 0.70698(14) 0.0652(2) 0.7842(2) 0.0435(13) Uani d 1 . .
N N1A 0.64747(13) 0.1531(2) 0.8957(2) 0.0210(12) Uani d 1 . .
N N3A 0.66031(14) 0.0606(2) 0.8388(2) 0.0276(13) Uani d 1 . .
H H3A 0.6512 0.0198 0.8231 0.033 Uiso d 1 . .
C C1'A 0.62217(16) 0.1841(2) 0.9316(2) 0.0293(17) Uani d 1 . .
H H1'A 0.6174 0.1494 0.9620 0.035 Uiso calc 1 . .
C C2'A 0.64213(18) 0.2479(3) 0.9724(2) 0.0284(17) Uani d 1 . .
H H2'A 0.6402 0.2467 1.0171 0.034 Uiso calc 1 . .
H H2'B 0.6731 0.2542 0.9777 0.034 Uiso calc 1 . .
C C3'A 0.61269(16) 0.3025(2) 0.9281(3) 0.0301(17) Uani d 1 . .
H H3'A 0.6222 0.3121 0.8900 0.036 Uiso calc 1 . .
C C4'A 0.56908(16) 0.2669(2) 0.9016(3) 0.0307(17) Uani d 1 . .
H H4'A 0.5586 0.2599 0.9390 0.037 Uiso calc 1 . .
C C5'A 0.53553(17) 0.3058(3) 0.8471(3) 0.0319(17) Uani d 1 . .
H H5'A 0.5446 0.3113 0.8085 0.038 Uiso calc 1 . .
H H5'B 0.5069 0.2821 0.8317 0.038 Uiso calc 1 . .
C C2A 0.63793(19) 0.0870(3) 0.8756(3) 0.0284(17) Uani d 1 . .
C C4A 0.68946(19) 0.0941(3) 0.8177(3) 0.0299(17) Uani d 1 . .
C C5A 0.69549(18) 0.1659(3) 0.8356(3) 0.0249(16) Uani d 1 . .
C C6A 0.67456(16) 0.1913(3) 0.8727(2) 0.0237(16) Uani d 1 . .
H H6A 0.6783 0.2381 0.8840 0.028 Uiso calc 1 . .
C C7A 0.72380(19) 0.2085(3) 0.8104(3) 0.0355(18) Uani d 1 . .
H H7A 0.7191 0.2566 0.8170 0.053 Uiso calc 1 . .
H H7B 0.7161 0.1996 0.7626 0.053 Uiso calc 1 . .
H H7C 0.7547 0.1970 0.8351 0.053 Uiso calc 1 . .
P P1B 0.55445(6) 0.20113(11) 0.64008(9) 0.0314(5) Uani d 1 . .
O O3B 0.58628(13) 0.1622(2) 0.6192(2) 0.0338(11) Uani d 1 . .
O O5B 0.51431(13) 0.1667(2) 0.6385(2) 0.0372(12) Uani d 1 . .
O O3'B 0.53895(13) 0.2683(2) 0.59441(19) 0.0266(11) Uani d 1 . .
O O4'B 0.61913(12) 0.3942(2) 0.67827(18) 0.0270(11) Uani d 1 . .
O O5'B 0.57913(13) 0.2311(2) 0.7141(2) 0.0332(11) Uani d 1 . .
O O2B 0.59048(16) 0.5671(3) 0.5849(3) 0.0654(17) Uani d 1 . .
O O4B 0.70879(14) 0.5559(2) 0.5260(2) 0.0354(12) Uani d 1 . .
N N1B 0.62517(16) 0.4646(3) 0.5959(2) 0.0259(13) Uani d 1 . .
N N3B 0.65130(16) 0.5599(3) 0.5588(2) 0.0312(14) Uani d 1 . .
H H3B 0.6523 0.6043 0.5554 0.037 Uiso d 1 . .
C C1'B 0.5943(2) 0.4333(3) 0.6197(3) 0.0288(17) Uani d 1 . .
H H1'B 0.5780 0.4697 0.6330 0.035 Uiso calc 1 . .
C C2'B 0.5602(2) 0.3829(3) 0.5709(3) 0.0292(17) Uani d 1 . .
H H2'C 0.5299 0.3948 0.5656 0.035 Uiso calc 1 . .
H H2'D 0.5624 0.3824 0.5264 0.035 Uiso calc 1 . .
C C3'B 0.5737(2) 0.3161(3) 0.6056(3) 0.0258(16) Uani d 1 . .
H H3'B 0.5975 0.2955 0.5937 0.031 Uiso calc 1 . .
C C4'B 0.5917(2) 0.3379(3) 0.6785(3) 0.0260(16) Uani d 1 . .
H H4'B 0.5669 0.3547 0.6904 0.031 Uiso calc 1 . .
C C5'B 0.6135(2) 0.2817(3) 0.7236(3) 0.0303(17) Uani d 1 . .
H H5'C 0.6375 0.2625 0.7118 0.036 Uiso calc 1 . .
H H5'D 0.6260 0.2973 0.7707 0.036 Uiso calc 1 . .
C C2B 0.6198(2) 0.5324(4) 0.5797(3) 0.0374(19) Uani d 1 . .
C C4B 0.6841(2) 0.5254(3) 0.5469(3) 0.0263(16) Uani d 1 . .
C C5B 0.68723(19) 0.4539(3) 0.5635(3) 0.0234(15) Uani d 1 . .
C C6B 0.6579(2) 0.4277(3) 0.5863(3) 0.0239(15) Uani d 1 . .
H H6B 0.6598 0.3807 0.5966 0.029 Uiso calc 1 . .
C C7B 0.7221(2) 0.4130(3) 0.5533(3) 0.0380(18) Uani d 1 . .
H H7D 0.7206 0.3661 0.5673 0.057 Uiso calc 1 . .
H H7E 0.7509 0.4322 0.5800 0.057 Uiso calc 1 . .
H H7F 0.7179 0.4137 0.5058 0.057 Uiso calc 1 . .
P P1C 0.43487(7) 0.42254(13) 0.61434(11) 0.0502(6) Uani d 1 . .
O O3C 0.41649(15) 0.4475(3) 0.6636(2) 0.0585(15) Uani d 1 . .
O O5C 0.45084(18) 0.4705(3) 0.5779(3) 0.0763(18) Uani d 1 . .
O O3'C 0.39999(14) 0.3739(3) 0.5610(2) 0.0433(13) Uani d 1 . .
O O4'C 0.41945(14) 0.2080(2) 0.6335(2) 0.0384(12) Uani d 1 . .
O O5'C 0.47576(14) 0.3717(3) 0.6531(2) 0.0462(13) Uani d 1 . .
O O2C 0.38893(16) 0.0608(3) 0.6007(2) 0.0476(14) Uani d 1 . .
O O4C 0.28316(15) 0.0474(3) 0.6873(2) 0.0487(14) Uani d 1 . .
N N1C 0.35040(17) 0.1572(3) 0.6020(2) 0.0325(14) Uani d 1 . .
N N3C 0.33412(18) 0.0557(3) 0.6403(3) 0.0444(16) Uani d 1 . .
H H3C 0.3402 0.0123 0.6485 0.053 Uiso d 1 . .
C C1'C 0.3791(2) 0.1943(4) 0.5765(3) 0.0383(18) Uani d 1 . .
H H1'C 0.3861 0.1642 0.5446 0.046 Uiso calc 1 . .
C C2'C 0.3623(2) 0.2617(4) 0.5419(3) 0.0382(19) Uani d 1 . .
H H2'E 0.3313 0.2692 0.5358 0.046 Uiso calc 1 . .
H H2'F 0.3649 0.2638 0.4977 0.046 Uiso calc 1 . .
C C3'C 0.3923(2) 0.3131(4) 0.5904(3) 0.0386(19) Uani d 1 . .
H H3'C 0.3814 0.3238 0.6267 0.046 Uiso calc 1 . .
C C4'C 0.4343(2) 0.2729(4) 0.6183(3) 0.0323(18) Uani d 1 . .
H H4'C 0.4469 0.2668 0.5830 0.039 Uiso calc 1 . .
C C5'C 0.4667(2) 0.3074(3) 0.6775(3) 0.0390(19) Uani d 1 . .
H H5'E 0.4545 0.3145 0.7124 0.047 Uiso calc 1 . .
H H5'F 0.4939 0.2801 0.6967 0.047 Uiso calc 1 . .
C C2C 0.3595(2) 0.0893(4) 0.6130(3) 0.041(2) Uani d 1 . .
C C4C 0.3039(2) 0.0829(4) 0.6629(3) 0.0383(19) Uani d 1 . .
C C5C 0.2998(2) 0.1565(4) 0.6558(3) 0.0331(18) Uani d 1 . .
C C6C 0.3228(2) 0.1902(4) 0.6271(3) 0.0334(18) Uani d 1 . .
H H6C 0.3203 0.2381 0.6236 0.040 Uiso calc 1 . .
C C7C 0.2695(2) 0.1909(4) 0.6840(3) 0.051(2) Uani d 1 . .
H H7G 0.2730 0.2402 0.6828 0.077 Uiso calc 1 . .
H H7H 0.2768 0.1763 0.7304 0.077 Uiso calc 1 . .
H H7I 0.2391 0.1786 0.6572 0.077 Uiso calc 1 . .
P P1D 0.13025(6) 0.25455(12) 0.50462(10) 0.0352(5) Uani d 1 . .
O O3D 0.14127(16) 0.1994(2) 0.5551(2) 0.0552(15) Uani d 1 . .
O O5D 0.08720(14) 0.2877(3) 0.4836(2) 0.0524(15) Uani d 1 . .
O O3'D 0.13634(14) 0.2294(3) 0.4375(2) 0.0532(15) Uani d 1 . .
O O4'D 0.24944(13) 0.2591(2) 0.4685(2) 0.0307(11) Uani d 1 . .
O O5'D 0.16596(15) 0.3122(2) 0.5310(2) 0.0467(14) Uani d 1 . .
O O2D 0.30763(14) 0.2476(2) 0.3677(2) 0.0337(12) Uani d 1 . .
O O4D 0.36393(15) 0.0377(2) 0.4316(2) 0.0371(12) Uani d 1 . .
N N1D 0.26987(16) 0.1745(3) 0.4101(2) 0.0277(13) Uani d 1 . .
N N3D 0.33450(17) 0.1408(3) 0.3988(2) 0.0287(14) Uani d 1 . .
H H3D 0.3553 0.1445 0.3828 0.034 Uiso d 1 . .
C C1'D 0.2369(2) 0.2265(3) 0.4044(3) 0.0327(18) Uani d 1 . .
H H1'D 0.2371 0.2608 0.3704 0.039 Uiso calc 1 . .
C C2'D 0.1903(2) 0.1999(4) 0.3857(3) 0.0413(19) Uani d 1 . .
H H2'G 0.1695 0.2234 0.3458 0.050 Uiso calc 1 . .
H H2'H 0.1888 0.1504 0.3772 0.050 Uiso calc 1 . .
C C3'D 0.1812(2) 0.2165(3) 0.4479(3) 0.0307(17) Uani d 1 . .
H H3'D 0.1928 0.1793 0.4815 0.037 Uiso calc 1 . .
C C4'D 0.2090(2) 0.2795(3) 0.4724(3) 0.0314(17) Uani d 1 . .
H H4'D 0.1962 0.3175 0.4402 0.038 Uiso calc 1 . .
C C5'D 0.2107(2) 0.2995(4) 0.5393(4) 0.049(2) Uani d 1 . .
H H5'G 0.2233 0.2626 0.5721 0.059 Uiso calc 1 . .
H H5'H 0.2287 0.3408 0.5551 0.059 Uiso calc 1 . .
C C2D 0.3044(2) 0.1924(4) 0.3904(3) 0.0318(17) Uani d 1 . .
C C4D 0.3343(2) 0.0773(4) 0.4264(3) 0.0279(17) Uani d 1 . .
C C5D 0.2986(2) 0.0634(3) 0.4465(3) 0.0274(16) Uani d 1 . .
C C6D 0.2690(2) 0.1109(4) 0.4388(3) 0.0290(17) Uani d 1 . .
H H6D 0.2458 0.1016 0.4536 0.035 Uiso calc 1 . .
C C7D 0.2953(2) -0.0048(3) 0.4752(3) 0.0407(19) Uani d 1 . .
H H7J 0.2695 -0.0057 0.4875 0.061 Uiso calc 1 . .
H H7K 0.3218 -0.0132 0.5150 0.061 Uiso calc 1 . .
H H7L 0.2924 -0.0401 0.4417 0.061 Uiso calc 1 . .
P P1E 0.37695(6) -0.12695(12) 0.24273(9) 0.0322(5) Uani d 1 . .
O O3E 0.38468(12) -0.0535(2) 0.23293(18) 0.0290(11) Uani d 1 . .
O O5E 0.39975(14) -0.1789(2) 0.2185(2) 0.0490(14) Uani d 1 . .
O O3'E 0.32536(13) -0.1427(2) 0.21014(18) 0.0298(11) Uani d 1 . .
O O4'E 0.28543(15) -0.1070(3) 0.3393(2) 0.0560(15) Uani d 1 . .
O O5'E 0.38931(14) -0.1411(2) 0.3213(2) 0.0478(14) Uani d 1 . .
O O2E 0.18297(15) -0.1345(3) 0.3427(2) 0.0450(13) Uani d 1 . .
O O4E 0.12859(19) 0.0790(3) 0.2895(3) 0.077(2) Uani d 1 . .
N N1E 0.21513(17) -0.0636(3) 0.2891(3) 0.0368(15) Uani d 1 . .
N N3E 0.1583(2) -0.0255(4) 0.3184(3) 0.0488(18) Uani d 1 . .
H H3E 0.1347 -0.0319 0.3275 0.059 Uiso d 1 . .
C C1'E 0.2442(2) -0.1174(4) 0.2857(3) 0.0404(19) Uani d 1 . .
H H1'E 0.2319 -0.1617 0.2931 0.048 Uiso calc 1 . .
C C2'E 0.2528(2) -0.1224(4) 0.2208(3) 0.0325(17) Uani d 1 . .
H H2'I 0.2456 -0.1681 0.2006 0.039 Uiso calc 1 . .
H H2'J 0.2358 -0.0881 0.1878 0.039 Uiso calc 1 . .
C C3'E 0.30091(19) -0.1087(3) 0.2449(3) 0.0243(16) Uani d 1 . .
H H3'E 0.3058 -0.0587 0.2446 0.029 Uiso calc 1 . .
C C4'E 0.3176(2) -0.1339(4) 0.3175(3) 0.043(2) Uani d 1 . .
H H4'E 0.3163 -0.1845 0.3178 0.051 Uiso calc 1 . .
C C5'E 0.3628(2) -0.1116(4) 0.3554(3) 0.053(2) Uani d 1 . .
H H5'I 0.3648 -0.0615 0.3558 0.064 Uiso calc 1 C .
H H5'J 0.3729 -0.1279 0.4022 0.064 Uiso calc 1 . .
C C2E 0.1850(2) -0.0783(5) 0.3188(3) 0.041(2) Uani d 1 . .
C C4E 0.1576(3) 0.0387(5) 0.2900(4) 0.056(2) Uani d 1 . .
C C5E 0.1920(2) 0.0507(4) 0.2652(3) 0.0369(19) Uani d 1 . .
C C6E 0.2185(2) 0.0000(4) 0.2665(3) 0.0356(19) Uani d 1 . .
H H6E 0.2414 0.0084 0.2508 0.043 Uiso calc 1 . .
C C7E 0.1950(2) 0.1189(4) 0.2384(3) 0.047(2) Uani d 1 . .
H H7M 0.2008 0.1527 0.2741 0.070 Uiso calc 1 . .
H H7N 0.1673 0.1297 0.2016 0.070 Uiso calc 1 . .
H H7O 0.2189 0.1194 0.2219 0.070 Uiso calc 1 . .
P P1F 0.63350(7) 0.77110(12) 1.01403(11) 0.0427(6) Uani d 1 . .
O O3F 0.64232(16) 0.7168(2) 1.0650(2) 0.0506(14) Uani d 1 . .
O O5F 0.59197(15) 0.8110(3) 0.9953(3) 0.0583(16) Uani d 1 . .
O O3'F 0.63372(13) 0.7401(2) 0.9445(2) 0.0405(13) Uani d 1 . .
O O4'F 0.74419(13) 0.7567(2) 0.9569(2) 0.0316(11) Uani d 1 . .
O O5'F 0.67292(14) 0.8247(2) 1.0364(2) 0.0327(11) Uani d 1 . .
O O2F 0.79517(15) 0.7369(3) 0.8538(2) 0.0453(14) Uani d 1 . .
O O4F 0.86147(14) 0.5385(2) 0.9383(2) 0.0321(11) Uani d 1 . .
N N1F 0.75935(17) 0.6654(3) 0.8999(2) 0.0309(14) Uani d 1 . .
N N3F 0.82536(17) 0.6352(3) 0.8934(2) 0.0279(13) Uani d 1 . .
H H3F 0.8491 0.6476 0.8870 0.033 Uiso d 1 . .
C C1'F 0.7270(2) 0.7185(3) 0.8948(3) 0.0316(17) Uani d 1 . .
H H1'F 0.7250 0.7494 0.8570 0.038 Uiso calc 1 . .
C C2'F 0.6807(2) 0.6950(4) 0.8854(3) 0.0411(19) Uani d 1 . .
H H2'K 0.6583 0.7162 0.8455 0.049 Uiso calc 1 . .
H H2'L 0.6780 0.6451 0.8813 0.049 Uiso calc 1 . .
C C3'F 0.67666(19) 0.7197(3) 0.9496(3) 0.0281(16) Uani d 1 . .
H H3'F 0.6885 0.6847 0.9854 0.034 Uiso calc 1 . .
C C4'F 0.70633(19) 0.7812(3) 0.9664(3) 0.0254(16) Uani d 1 . .
H H4'F 0.6925 0.8182 0.9335 0.031 Uiso calc 1 . .
C C5'F 0.7147(2) 0.8055(3) 1.0348(3) 0.0294(17) Uani d 1 . .
H H5'K 0.7282 0.7692 1.0678 0.035 Uiso calc 1 . .
H H5'L 0.7348 0.8449 1.0456 0.035 Uiso calc 1 . .
C C2F 0.7933(2) 0.6829(4) 0.8801(3) 0.0315(18) Uani d 1 . .
C C4F 0.8287(2) 0.5737(4) 0.9268(3) 0.0247(16) Uani d 1 . .
C C5F 0.7930(2) 0.5598(3) 0.9479(3) 0.0259(16) Uani d 1 . .
C C6F 0.7610(2) 0.6050(3) 0.9349(3) 0.0293(17) Uani d 1 . .
H H6F 0.7380 0.5958 0.9501 0.035 Uiso calc 1 . .
C C7F 0.7931(2) 0.4942(3) 0.9826(3) 0.0347(18) Uani d 1 . .
H H7P 0.7676 0.4924 0.9955 0.052 Uiso calc 1 . .
H H7Q 0.8201 0.4908 1.0227 0.052 Uiso calc 1 . .
H H7R 0.7918 0.4565 0.9523 0.052 Uiso calc 1 . .
P P1G 0.43707(6) 0.20526(13) 0.88044(9) 0.0380(5) Uani d 1 . .
O O3G 0.40761(13) 0.1819(2) 0.9142(2) 0.0421(13) Uani d 1 . .
O O5G 0.47293(14) 0.1597(2) 0.8805(2) 0.0407(12) Uani d 1 . .
O O3'G 0.45873(13) 0.2773(2) 0.91124(19) 0.0334(12) Uani d 1 . .
O O4'G 0.37950(14) 0.3999(3) 0.8167(2) 0.0373(12) Uani d 1 . .
O O5'G 0.40869(14) 0.2221(2) 0.8034(2) 0.0397(12) Uani d 1 . .
O O2G 0.40604(15) 0.5809(3) 0.8945(3) 0.0563(15) Uani d 1 . .
O O4G 0.29499(15) 0.5682(2) 0.9691(2) 0.0451(13) Uani d 1 . .
N N1G 0.37674(17) 0.4765(3) 0.8963(2) 0.0335(14) Uani d 1 . .
N N3G 0.35019(17) 0.5729(3) 0.9308(3) 0.0371(15) Uani d 1 . .
H H3G 0.3507 0.6175 0.9314 0.044 Uiso d 1 . .
C C1'G 0.4059(2) 0.4430(4) 0.8690(3) 0.0354(18) Uani d 1 . .
H H1'G 0.4199 0.4781 0.8499 0.042 Uiso calc 1 . .
C C2'G 0.4422(2) 0.3989(4) 0.9197(3) 0.0358(19) Uani d 1 . .
H H2'M 0.4711 0.4073 0.9170 0.043 Uiso calc 1 . .
H H2'N 0.4443 0.4069 0.9661 0.043 Uiso calc 1 . .
C C3'G 0.4255(2) 0.3285(4) 0.8959(3) 0.0313(17) Uani d 1 . .
H H3'G 0.4030 0.3150 0.9143 0.038 Uiso calc 1 . .
C C4'G 0.4042(2) 0.3384(4) 0.8223(3) 0.041(2) Uani d 1 . .
H H4'G 0.4274 0.3464 0.8037 0.049 Uiso calc 1 . .
C C5'G 0.3778(2) 0.2773(4) 0.7888(3) 0.0351(18) Uani d 1 . .
H H5'M 0.3548 0.2679 0.8068 0.042 Uiso calc 1 . .
H H5'N 0.3636 0.2845 0.7398 0.042 Uiso calc 1 . .
C C2G 0.3788(2) 0.5462(4) 0.9062(3) 0.0392(19) Uani d 1 . .
C C4G 0.3196(2) 0.5376(4) 0.9475(3) 0.0308(17) Uani d 1 . .
C C5G 0.3187(2) 0.4651(3) 0.9378(3) 0.0261(16) Uani d 1 . .
C C6G 0.3468(2) 0.4391(3) 0.9127(3) 0.0312(17) Uani d 1 . .
H H6G 0.3460 0.3915 0.9055 0.037 Uiso calc 1 . .
C C7G 0.2878(2) 0.4218(3) 0.9554(3) 0.043(2) Uani d 1 . .
H H7S 0.2911 0.3745 0.9442 0.064 Uiso calc 1 . .
H H7T 0.2577 0.4368 0.9303 0.064 Uiso calc 1 . .
H H7U 0.2943 0.4255 1.0035 0.064 Uiso calc 1 . .
P P1H 0.37417(7) 0.86459(17) 0.72708(11) 0.0299(8) Uani d 0.779(6) A 1
O O3H 0.3702(2) 0.9209(2) 0.6793(3) 0.0334(16) Uani d 0.779(6) A 1
O O5H 0.40082(16) 0.8050(3) 0.7257(3) 0.0405(18) Uani d 0.779(6) A 1
O O3'H 0.32607(15) 0.8382(2) 0.7187(3) 0.0306(15) Uani d 0.779(6) A 1
O O4'H 0.29575(14) 0.9359(3) 0.8337(3) 0.0309(17) Uani d 0.779(6) A 1
O O5'H 0.39424(12) 0.8932(3) 0.80206(19) 0.0345(18) Uani d 0.779(6) A 1
O O2H 0.1908(4) 0.8687(5) 0.8505(7) 0.024(2) Uani d 0.779(6) A 1
O O4H 0.1205(3) 1.0687(4) 0.7785(4) 0.037(2) Uani d 0.779(6) A 1
N N1H 0.21982(16) 0.9424(3) 0.7957(3) 0.024(2) Uani d 0.779(6) A 1
N N3H 0.1574(3) 0.9705(5) 0.8156(7) 0.026(2) Uani d 0.779(6) A 1
H H3H 0.1401 0.9624 0.8373 0.032 Uiso d 0.779(6) A 1
C C1'H 0.25625(18) 0.8960(3) 0.8038(3) 0.031(2) Uani d 0.779(6) A 1
H H1'H 0.2562 0.8588 0.8353 0.037 Uiso calc 0.779(6) A 1
C C2'H 0.25786(19) 0.8647(4) 0.7397(3) 0.030(2) Uani d 0.779(6) A 1
H H2'O 0.2554 0.8146 0.7401 0.036 Uiso calc 0.779(6) A 1
H H2'P 0.2342 0.8828 0.6994 0.036 Uiso calc 0.779(6) A 1
C C3'H 0.30274(17) 0.8863(3) 0.7422(3) 0.024(2) Uani d 0.779(6) A 1
H H3'H 0.2996 0.9295 0.7164 0.029 Uiso calc 0.779(6) A 1
C C4'H 0.32752(17) 0.9007(4) 0.8154(3) 0.025(2) Uani d 0.779(6) A 1
H H4'H 0.3350 0.8568 0.8404 0.030 Uiso calc 0.779(6) A 1
C C5'H 0.36860(17) 0.9386(4) 0.8258(3) 0.033(2) Uani d 0.779(6) A 1
H H5'O 0.3622 0.9814 0.7999 0.040 Uiso calc 0.779(6) A 1
H H5'P 0.3844 0.9493 0.8738 0.040 Uiso calc 0.779(6) A 1
C C2H 0.1897(3) 0.9237(4) 0.8223(6) 0.027(2) Uani d 0.779(6) A 1
C C4H 0.1513(3) 1.0319(4) 0.7828(5) 0.030(3) Uani d 0.779(6) A 1
C C5H 0.1842(3) 1.0488(5) 0.7551(6) 0.026(2) Uani d 0.779(6) A 1
C C6H 0.2170(2) 1.0054(4) 0.7649(4) 0.028(3) Uani d 0.779(6) A 1
H H6H 0.2398 1.0180 0.7502 0.033 Uiso calc 0.779(6) A 1
C C7H 0.1819(4) 1.1171(5) 0.7231(7) 0.038(3) Uani d 0.779(6) A 1
H H7V 0.1519 1.1253 0.6913 0.057 Uiso calc 0.779(6) A 1
H H7X 0.2021 1.1183 0.6995 0.057 Uiso calc 0.779(6) A 1
H H7Y 0.1901 1.1523 0.7578 0.057 Uiso calc 0.779(6) A 1
P P1I 0.3770(2) 0.8960(5) 0.7238(4) 0.031(3) Uiso d 0.221(6) A 2
O O3I 0.3578(5) 0.9351(7) 0.6604(5) 0.037(8) Uiso d 0.221(6) A 2
O O5I 0.4140(4) 0.8499(7) 0.7324(7) 0.028(5) Uiso d 0.221(6) A 2
O O3'I 0.3391(4) 0.8523(5) 0.7354(7) 0.033(6) Uiso d 0.221(6) A 2
O O4'I 0.2956(4) 0.9610(8) 0.8274(8) 0.025(6) Uiso d 0.221(6) A 2
O O5'I 0.3930(3) 0.9476(7) 0.7855(5) 0.026(5) Uiso d 0.221(6) A 2
O O2I 0.1993(13) 0.8650(16) 0.858(3) 0.024(10) Uiso d 0.221(6) A 2
O O4I 0.1278(8) 1.0660(13) 0.7993(15) 0.021(8) Uiso d 0.221(6) A 2
N N1I 0.2212(4) 0.9381(8) 0.7939(10) 0.030(7) Uiso d 0.221(6) A 2
N N3I 0.1630(12) 0.9651(14) 0.825(3) 0.021(7) Uiso d 0.221(6) A 2
H H3I 0.1401 0.9624 0.8373 0.025 Uiso d 0.221(6) A 2
C C1'I 0.2646(4) 0.9060(7) 0.8149(8) 0.031(5) Uiso d 0.221(6) A 2
H H1'I 0.2704 0.8806 0.8575 0.037 Uiso calc 0.221(6) A 2
C C2'I 0.2721(5) 0.8586(8) 0.7639(11) 0.038(7) Uiso d 0.221(6) A 2
H H2'Q 0.2815 0.8129 0.7831 0.045 Uiso calc 0.221(6) A 2
H H2'R 0.2453 0.8543 0.7228 0.045 Uiso calc 0.221(6) A 2
C C3'I 0.3084(3) 0.8945(6) 0.7496(6) 0.021(6) Uiso d 0.221(6) A 2
H H3'I 0.2951 0.9270 0.7118 0.026 Uiso calc 0.221(6) A 2
C C4'I 0.3314(3) 0.9340(7) 0.8130(6) 0.025(5) Uiso d 0.221(6) A 2
H H4'I 0.3487 0.9022 0.8496 0.030 Uiso calc 0.221(6) A 2
C C5'I 0.3613(4) 0.9856(7) 0.8029(8) 0.028(6) Uiso d 0.221(6) A 2
H H5'Q 0.3448 1.0172 0.7664 0.033 Uiso calc 0.221(6) A 2
H H5'R 0.3759 1.0121 0.8444 0.033 Uiso calc 0.221(6) A 2
C C2I 0.1945(8) 0.9187(12) 0.826(2) 0.025(6) Uiso d 0.221(6) A 2
C C4I 0.1567(10) 1.0287(12) 0.7965(18) 0.025(7) Uiso d 0.221(6) A 2
C C5I 0.1838(10) 1.0441(12) 0.7580(18) 0.026(7) Uiso d 0.221(6) A 2
C C6I 0.2117(7) 0.9966(13) 0.7546(13) 0.022(7) Uiso d 0.221(6) A 2
H H6I 0.2258 1.0029 0.7238 0.026 Uiso calc 0.221(6) A 2
C C7I 0.1736(16) 1.1067(18) 0.715(3) 0.059(14) Uiso d 0.221(6) A 2
H H71 0.1422 1.1167 0.7000 0.088 Uiso calc 0.221(6) A 2
H H72 0.1816 1.0992 0.6763 0.088 Uiso calc 0.221(6) A 2
H H73 0.1905 1.1450 0.7413 0.088 Uiso calc 0.221(6) A 2
Na Na1 0.5000 -0.0064(2) 1.0000 0.0579(12) Uani d 1 B .
Na Na2 0.54465(11) 0.0288(2) 0.88813(17) 0.0373(12) Uani d 0.773(7) B 1
Na Na20 0.5580(4) -0.0142(8) 0.9070(6) 0.032(4) Uiso d 0.227(7) B 2
Na Na3 0.46868(10) 0.10536(17) 0.67920(15) 0.0574(9) Uani d 1 . .
Na Na4 0.42413(8) 0.01119(14) 0.53328(12) 0.0361(7) Uani d 1 . .
Na Na5 0.45328(18) -0.1664(3) 0.4408(3) 0.0288(13) Uani d 0.5 C -1
Na Na6 0.52975(15) 0.6331(3) 0.5770(2) 0.0310(12) Uani d 0.5 D 1
Na Na60 0.46672(16) 0.5674(3) 0.5557(2) 0.0354(13) Uani d 0.5 E 2
Na Na7 0.49441(12) 0.6661(2) 0.69897(17) 0.0437(10) Uani d 0.75 D 1
Na Na70 0.4678(4) 0.6469(6) 0.7092(5) 0.047(3) Uiso d 0.25 E 2
Na Na8 0.5608(3) 0.6818(4) 0.8700(4) 0.111(3) Uani d 0.5 D 1
Na Na80 0.4223(4) 0.6359(6) 0.7898(6) 0.042(3) Uiso d 0.25 E 2
Na Na81 0.4510(3) 0.6199(5) 0.8386(5) 0.019(2) Uiso d 0.25 E 3
Na Na9 0.4215(2) 0.7020(4) 0.9091(3) 0.0693(19) Uani d 0.5 E 1
Na Na90 0.4631(6) 0.7609(10) 0.9481(10) 0.100(5) Uiso d 0.25 E 2
Na Na91 0.4759(3) 0.7707(5) 0.9902(5) 0.025(2) Uiso d 0.25 E 3
O O1W 0.47077(15) 0.0170(3) 0.8820(2) 0.0586(15) Uani d 1 . .
H H1W 0.4521 -0.0006 0.8476 0.088 Uiso d 1 B .
H H2W 0.4702 0.0595 0.8785 0.088 Uiso d 1 . .
O O2W 0.54328(13) 0.0930(2) 0.97800(19) 0.0407(12) Uani d 1 . .
H H3W 0.5243 0.1222 0.9582 0.061 Uiso d 1 B .
H H4W 0.5658 0.1116 1.0055 0.061 Uiso d 1 . .
O O3W 0.5714(2) -0.0463(3) 0.9832(3) 0.050(2) Uani d 0.773(7) B 1
H H5W 0.5926 -0.0195 0.9909 0.074 Uiso d 0.773(7) B 1
H H6W 0.5785 -0.0856 0.9758 0.074 Uiso d 0.773(7) B 1
O O4W 0.53545(18) -0.0467(4) 0.8000(3) 0.0343(17) Uani d 0.773(7) B 1
H H7W 0.5354 -0.0877 0.8103 0.052 Uiso d 0.773(7) B 1
H H8W 0.5582 -0.0374 0.7929 0.052 Uiso d 0.773(7) B 1
O O3X 0.5721(8) -0.0598(13) 1.0195(12) 0.049(6) Uiso d 0.227(7) B 2
O O4X 0.5375(8) -0.0085(15) 0.7844(13) 0.054(8) Uiso d 0.227(7) B 2
O O6X 0.5646(5) -0.1346(10) 0.8886(8) 0.027(6) Uiso d 0.227(7) B 2
O O5W 0.51080(14) 0.1236(2) 0.7915(2) 0.0531(14) Uani d 1 . .
H H9W 0.4952 0.1389 0.8115 0.080 Uiso d 1 B .
H H10W 0.5350 0.1440 0.8041 0.080 Uiso d 1 . .
O O7W 0.44878(18) 0.0040(3) 0.7432(3) 0.042(2) Uani d 0.744(10) F 1
H H13W 0.4273 -0.0146 0.7133 0.063 Uiso d 0.744(10) F 1
H H14W 0.4423 0.0148 0.7760 0.063 Uiso d 0.744(10) F 1
O O7X 0.4130(13) 0.082(2) 0.7243(18) 0.192(19) Uiso d 0.256(10) F 2
O O8W 0.48776(15) 0.0101(2) 0.6343(2) 0.0493(14) Uani d 1 . .
H H15W 0.4868 -0.0305 0.6454 0.074 Uiso d 1 . .
H H16W 0.5137 0.0216 0.6416 0.074 Uiso d 1 . .
O O9W 0.40959(15) -0.0870(2) 0.5802(2) 0.0562(15) Uani d 1 . .
H H17W 0.3933 -0.0816 0.6019 0.084 Uiso d 1 . .
H H18W 0.4048 -0.1248 0.5608 0.084 Uiso d 1 . .
O O10W 0.44537(14) 0.1218(2) 0.5185(2) 0.0434(13) Uani d 1 . .
H H19W 0.4399 0.1235 0.4772 0.065 Uiso d 1 . .
H H20W 0.4706 0.1371 0.5402 0.065 Uiso d 1 . .
O O11W 0.45510(13) -0.0462(2) 0.46664(18) 0.0356(11) Uani d 1 . .
H H21W 0.4815 -0.0395 0.4910 0.053 Uiso d 0.5 C .
H H21X 0.4325 -0.0569 0.4737 0.053 Uiso d 0.5 . .
H H22W 0.4483 -0.0243 0.4307 0.053 Uiso d 1 . .
O O12W 0.5192(3) -0.1773(5) 0.5378(5) 0.045(3) Uiso d 0.5 C -1
O O13W 0.4855(3) -0.1488(5) 0.3561(5) 0.051(3) Uiso d 0.5 C -1
O O14W 0.4354(3) -0.2791(4) 0.4046(4) 0.025(2) Uiso d 0.5 C -1
O O15W 0.5849(3) 0.7144(4) 0.6237(4) 0.027(2) Uiso d 0.5 D 1
O O16W 0.4676(5) 0.6942(8) 0.5810(6) 0.118(5) Uiso d 0.5 D 1
O O17W 0.5207(2) 0.6781(4) 0.4706(4) 0.025(2) Uiso d 0.5 D 1
O O18W 0.4863(3) 0.5455(4) 0.5026(5) 0.049(3) Uiso d 0.5 D 1
O O19W 0.5334(6) 0.5891(9) 0.6780(8) 0.091(6) Uiso d 0.5 D 1
O O20W 0.4819(4) 0.7745(7) 0.7318(6) 0.097(4) Uiso d 0.5 D 1
O O21W 0.4964(4) 0.6390(7) 0.8068(6) 0.083(4) Uiso d 0.5 D 1
O O22W 0.5720(4) 0.6917(7) 0.7623(7) 0.104(5) Uiso d 0.5 D 1
O O25W 0.5475(6) 0.8118(9) 0.8499(8) 0.025(5) Uiso d 0.5 D 1
O O26W 0.5995(4) 0.5893(6) 0.8902(5) 0.049(3) Uiso d 0.5 D 1
O O27W 0.5481(5) 0.6630(8) 0.9665(8) 0.112(5) Uiso d 0.5 D 1
O O28W 0.4539(4) 0.8104(8) 0.9201(7) 0.100(4) Uiso d 0.5 E 1
O O29W 0.4695(4) 0.6957(7) 1.0207(6) 0.077(4) Uiso d 0.5 E 1
O O30W 0.4136(3) 0.6933(6) 0.7983(5) 0.057(3) Uiso d 0.5 E 1
O O31W 0.4662(9) 0.6413(14) 0.8694(13) 0.081(8) Uiso d 0.25 E 1
O O16X 0.4282(3) 0.6028(5) 0.6324(5) 0.032(3) Uiso d 0.5 E 2
O O19X 0.5258(4) 0.5730(7) 0.6629(6) 0.047(4) Uiso d 0.5 E 2
O O20X 0.4258(5) 0.7156(9) 0.7055(8) 0.040(5) Uiso d 0.25 E 2
O O21X 0.4654(6) 0.5622(10) 0.7470(9) 0.037(6) Uiso d 0.25 E 2
O O22X 0.5426(9) 0.7219(15) 0.7943(14) 0.111(9) Uiso d 0.25 E 2
O O23X 0.4505(7) 0.6258(11) 0.5827(10) 0.063(6) Uiso d 0.25 E 2
O O24X 0.4940(6) 0.7752(11) 0.6282(9) 0.057(6) Uiso d 0.25 G 2
O O25X 0.3916(6) 0.7300(9) 0.8301(8) 0.037(5) Uiso d 0.25 E 2
O O26X 0.4903(8) 0.6819(14) 0.8658(12) 0.089(8) Uiso d 0.25 E 2
O O28X 0.4818(11) 0.8062(19) 0.8496(16) 0.135(11) Uiso d 0.25 E 2
O O29X 0.4734(8) 0.6370(13) 0.9562(12) 0.092(8) Uiso d 0.25 E 2
O O30X 0.4822(7) 0.8725(12) 0.9251(11) 0.069(6) Uiso d 0.25 E 2
O O20Y 0.4097(6) 0.6702(10) 0.7472(10) 0.050(5) Uiso d 0.25 E 3
O O21Y 0.4614(5) 0.5374(10) 0.7692(9) 0.023(4) Uiso d 0.25 E 3
O O22Y 0.5125(5) 0.6790(7) 0.8191(6) 0.006(3) Uiso d 0.25 E 3
O O23Y 0.4115(6) 0.6008(9) 0.6056(9) 0.023(5) Uiso d 0.25 H 3
O O24Y 0.4560(3) 0.7616(5) 0.6648(4) 0.045(3) Uiso d 0.5 I 3
O O25Y 0.4249(7) 0.7371(10) 0.8728(10) 0.047(5) Uiso d 0.25 E 3
O O26Y 0.5027(6) 0.5679(9) 0.9275(9) 0.018(5) Uiso d 0.25 E 3
O O28Y 0.4742(9) 0.8479(15) 0.8722(14) 0.096(8) Uiso d 0.25 E 3
O OW1 0.57417(13) 0.0265(2) 0.65300(18) 0.0345(12) Uani d 1 . .
H HW1 0.5865 0.0642 0.6547 0.052 Uiso d 1 . .
H HW2 0.5853 0.0063 0.6898 0.052 Uiso d 1 . .
O OW2 0.5323(2) 0.4717(3) 0.7348(3) 0.113(2) Uani d 1 . .
H HW3 0.5186 0.4662 0.7603 0.169 Uiso d 1 . .
H HW4 0.5328 0.4353 0.7148 0.169 Uiso d 1 . .
O OW3 0.5078(4) 0.5520(6) 0.9486(5) 0.044(4) Uiso d 0.5 J 4
O OW30 0.5000 0.5251(17) 1.0000 0.078(10) Uiso d 0.25 J 4
O OW4 0.4174(3) -0.3079(6) 0.2747(5) 0.062(3) Uiso d 0.5 K 4
O OW5 0.4463(13) -0.183(2) 0.151(2) 0.067(18) Uiso d 0.274(7) L 4
O OW6 0.5774(4) 0.5916(6) 0.8749(5) 0.061(4) Uiso d 0.5 M 4
O OW7 0.4729(4) 0.4985(7) 0.7954(6) 0.091(4) Uiso d 0.5 N 4
O OW8 0.5092(6) -0.1354(9) 0.3587(8) 0.033(5) Uiso d 0.25 O 4
O OW80 0.5161(7) -0.1170(12) 0.2995(10) 0.072(7) Uiso d 0.25 O 4
O OW9 0.4479(15) 0.657(2) 0.989(2) 0.065(10) Uiso d 0.125 P 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3'A P1A O5'A . . 102.7(2) yes
O3'A P1A O3A . . 109.1(2) yes
O3'A P1A O5A . . 108.3(2) yes
O5'A P1A O3A . . 108.2(2) yes
O5'A P1A O5A . . 107.9(2) yes
O3A P1A O5A . . 119.3(2) yes
C3'A O3'A P1A . . 110.3(3) ?
C4'A O4'A C1'A . . 106.3(3) ?
C5'A O5'A P1A . . 117.9(3) ?
C2A O2A Na2 . . 153.4(4) ?
C2A O2A Na20 . . 173.7(5) ?
C2A N1A C6A . . 120.1(4) ?
C2A N1A C1'A . . 117.0(4) ?
C6A N1A C1'A . . 122.0(4) ?
C2A N3A C4A . . 127.0(4) ?
C2A N3A H3A . . 113.0 ?
C4A N3A H3A . . 119.3 ?
O4'A C1'A N1A . . 106.4(4) ?
O4'A C1'A C2'A . . 107.6(4) ?
N1A C1'A C2'A . . 116.0(4) ?
O4'A C1'A H1'A . . 108.9 ?
N1A C1'A H1'A . . 108.9 ?
C2'A C1'A H1'A . . 108.9 ?
C3'A C2'A C1'A . . 100.8(4) ?
C3'A C2'A H2'A . . 111.6 ?
C1'A C2'A H2'A . . 111.6 ?
C3'A C2'A H2'B . . 111.6 ?
C1'A C2'A H2'B . . 111.6 ?
H2'A C2'A H2'B . . 109.4 ?
O3'A C3'A C4'A . . 111.1(4) ?
O3'A C3'A C2'A . . 116.8(4) ?
C4'A C3'A C2'A . . 101.5(4) ?
O3'A C3'A H3'A . . 109.0 ?
C4'A C3'A H3'A . . 109.0 ?
C2'A C3'A H3'A . . 109.0 ?
O4'A C4'A C5'A . . 114.5(4) ?
O4'A C4'A C3'A . . 102.0(4) ?
C5'A C4'A C3'A . . 112.2(4) ?
O4'A C4'A H4'A . . 109.3 ?
C5'A C4'A H4'A . . 109.3 ?
C3'A C4'A H4'A . . 109.3 ?
O5'A C5'A C4'A . . 105.8(4) ?
O5'A C5'A H5'A . . 110.6 ?
C4'A C5'A H5'A . . 110.6 ?
O5'A C5'A H5'B . . 110.6 ?
C4'A C5'A H5'B . . 110.6 ?
H5'A C5'A H5'B . . 108.7 ?
O2A C2A N1A . . 122.2(5) ?
O2A C2A N3A . . 122.1(5) ?
N1A C2A N3A . . 115.7(4) ?
O4A C4A N3A . . 120.9(5) ?
O4A C4A C5A . . 124.2(5) ?
N3A C4A C5A . . 114.8(4) ?
C6A C5A C4A . . 118.2(4) ?
C6A C5A C7A . . 122.7(5) ?
C4A C5A C7A . . 119.1(4) ?
C5A C6A N1A . . 123.7(5) ?
C5A C6A H6A . . 118.1 ?
N1A C6A H6A . . 118.1 ?
C5A C7A H7A . . 109.5 ?
C5A C7A H7B . . 109.5 ?
H7A C7A H7B . . 109.5 ?
C5A C7A H7C . . 109.5 ?
H7A C7A H7C . . 109.5 ?
H7B C7A H7C . . 109.5 ?
O5B P1B O3B . . 118.7(3) yes
O5B P1B O5'B . . 107.8(2) yes
O3B P1B O5'B . . 109.8(2) yes
O5B P1B O3'B . . 106.8(2) yes
O3B P1B O3'B . . 109.4(2) yes
O5'B P1B O3'B . . 103.2(2) yes
P1B O5B Na3 . . 157.7(3) ?
C3'B O3'B P1B . . 112.9(4) ?
C4'B O4'B C1'B . . 105.5(4) ?
C5'B O5'B P1B . . 117.6(4) ?
C2B O2B Na6 . . 171.2(6) ?
C2B O2B Na60 . 2_656 97.4(5) ?
C2B N1B C6B . . 120.4(5) ?
C2B N1B C1'B . . 117.8(5) ?
C6B N1B C1'B . . 121.7(5) ?
C4B N3B C2B . . 126.9(6) ?
C4B N3B H3B . . 114.7 ?
C2B N3B H3B . . 118.2 ?
O4'B C1'B N1B . . 107.3(5) ?
O4'B C1'B C2'B . . 106.0(5) ?
N1B C1'B C2'B . . 117.0(5) ?
O4'B C1'B H1'B . . 108.8 ?
N1B C1'B H1'B . . 108.8 ?
C2'B C1'B H1'B . . 108.8 ?
C3'B C2'B C1'B . . 102.7(5) ?
C3'B C2'B H2'C . . 111.2 ?
C1'B C2'B H2'C . . 111.2 ?
C3'B C2'B H2'D . . 111.2 ?
C1'B C2'B H2'D . . 111.2 ?
H2'C C2'B H2'D . . 109.1 ?
O3'B C3'B C2'B . . 115.4(5) ?
O3'B C3'B C4'B . . 109.7(5) ?
C2'B C3'B C4'B . . 101.3(5) ?
O3'B C3'B H3'B . . 110.0 ?
C2'B C3'B H3'B . . 110.0 ?
C4'B C3'B H3'B . . 110.0 ?
O4'B C4'B C5'B . . 115.8(5) ?
O4'B C4'B C3'B . . 102.6(5) ?
C5'B C4'B C3'B . . 112.0(5) ?
O4'B C4'B H4'B . . 108.7 ?
C5'B C4'B H4'B . . 108.7 ?
C3'B C4'B H4'B . . 108.7 ?
O5'B C5'B C4'B . . 105.1(5) ?
O5'B C5'B H5'C . . 110.7 ?
C4'B C5'B H5'C . . 110.7 ?
O5'B C5'B H5'D . . 110.7 ?
C4'B C5'B H5'D . . 110.7 ?
H5'C C5'B H5'D . . 108.8 ?
O2B C2B N1B . . 123.3(6) ?
O2B C2B N3B . . 121.6(6) ?
N1B C2B N3B . . 115.0(6) ?
O4B C4B N3B . . 120.1(6) ?
O4B C4B C5B . . 124.9(6) ?
N3B C4B C5B . . 114.9(6) ?
C6B C5B C4B . . 118.1(6) ?
C6B C5B C7B . . 123.3(6) ?
C4B C5B C7B . . 118.6(5) ?
C5B C6B N1B . . 124.3(6) ?
C5B C6B H6B . . 117.8 ?
N1B C6B H6B . . 117.8 ?
C5B C7B H7D . . 109.5 ?
C5B C7B H7E . . 109.5 ?
H7D C7B H7E . . 109.5 ?
C5B C7B H7F . . 109.5 ?
H7D C7B H7F . . 109.5 ?
H7E C7B H7F . . 109.5 ?
O5C P1C O3C . . 120.0(3) yes
O5C P1C O3'C . . 108.0(3) yes
O3C P1C O3'C . . 109.6(3) yes
O5C P1C O5'C . . 106.3(3) yes
O3C P1C O5'C . . 108.4(3) yes
O3'C P1C O5'C . . 103.3(3) yes
O3C P1C Na60 . . 104.5(2) ?
O3'C P1C Na60 . . 117.9(2) ?
O5'C P1C Na60 . . 113.0(2) ?
P1C O5C Na60 . . 153.7(4) ?
C3'C O3'C P1C . . 112.6(4) ?
C4'C O4'C C1'C . . 104.6(5) ?
C4'C O4'C Na3 . . 124.6(4) ?
C1'C O4'C Na3 . . 115.1(4) ?
C5'C O5'C P1C . . 118.8(4) ?
C2C O2C Na4 . . 157.0(5) ?
C2C O2C Na3 . . 112.2(4) ?
Na4 O2C Na3 . . 86.20(17) ?
C2C N1C C6C . . 121.6(6) ?
C2C N1C C1'C . . 115.1(6) ?
C6C N1C C1'C . . 121.8(6) ?
C2C N3C C4C . . 127.5(7) ?
C2C N3C H3C . . 115.5 ?
C4C N3C H3C . . 116.6 ?
O4'C C1'C N1C . . 106.9(5) ?
O4'C C1'C C2'C . . 107.4(5) ?
N1C C1'C C2'C . . 117.2(6) ?
O4'C C1'C H1'C . . 108.4 ?
N1C C1'C H1'C . . 108.4 ?
C2'C C1'C H1'C . . 108.4 ?
C1'C C2'C C3'C . . 102.8(5) ?
C1'C C2'C H2'E . . 111.2 ?
C3'C C2'C H2'E . . 111.2 ?
C1'C C2'C H2'F . . 111.2 ?
C3'C C2'C H2'F . . 111.2 ?
H2'E C2'C H2'F . . 109.1 ?
O3'C C3'C C4'C . . 109.3(5) ?
O3'C C3'C C2'C . . 115.7(6) ?
C4'C C3'C C2'C . . 100.7(6) ?
O3'C C3'C H3'C . . 110.3 ?
C4'C C3'C H3'C . . 110.3 ?
C2'C C3'C H3'C . . 110.3 ?
O4'C C4'C C5'C . . 113.9(5) ?
O4'C C4'C C3'C . . 102.5(5) ?
C5'C C4'C C3'C . . 110.8(6) ?
O4'C C4'C H4'C . . 109.8 ?
C5'C C4'C H4'C . . 109.8 ?
C3'C C4'C H4'C . . 109.8 ?
O5'C C5'C C4'C . . 105.7(6) ?
O5'C C5'C H5'E . . 110.6 ?
C4'C C5'C H5'E . . 110.6 ?
O5'C C5'C H5'F . . 110.6 ?
C4'C C5'C H5'F . . 110.6 ?
H5'E C5'C H5'F . . 108.7 ?
O2C C2C N3C . . 122.1(7) ?
O2C C2C N1C . . 123.1(7) ?
N3C C2C N1C . . 114.8(6) ?
O4C C4C N3C . . 121.6(7) ?
O4C C4C C5C . . 124.6(6) ?
N3C C4C C5C . . 113.7(6) ?
C6C C5C C4C . . 120.1(6) ?
C6C C5C C7C . . 123.0(7) ?
C4C C5C C7C . . 116.9(6) ?
C5C C6C N1C . . 121.6(7) ?
C5C C6C H6C . . 119.2 ?
N1C C6C H6C . . 119.2 ?
C5C C7C H7G . . 109.5 ?
C5C C7C H7H . . 109.5 ?
H7G C7C H7H . . 109.5 ?
C5C C7C H7I . . 109.5 ?
H7G C7C H7I . . 109.5 ?
H7H C7C H7I . . 109.5 ?
O5D P1D O3D . . 119.5(3) yes
O5D P1D O5'D . . 106.9(3) yes
O3D P1D O5'D . . 108.7(3) yes
O5D P1D O3'D . . 107.0(3) yes
O3D P1D O3'D . . 110.8(3) yes
O5'D P1D O3'D . . 102.5(3) yes
C3'D O3'D P1D . . 112.7(4) ?
C4'D O4'D C1'D . . 104.4(4) ?
C5'D O5'D P1D . . 120.6(4) ?
C4D O4D Na4 . . 125.5(4) ?
C2D N1D C6D . . 120.8(6) ?
C2D N1D C1'D . . 117.4(5) ?
C6D N1D C1'D . . 121.6(5) ?
C2D N3D C4D . . 127.0(6) ?
C2D N3D H3D . . 120.9 ?
C4D N3D H3D . . 111.9 ?
O4'D C1'D N1D . . 107.3(5) ?
O4'D C1'D C2'D . . 107.7(5) ?
N1D C1'D C2'D . . 114.9(6) ?
O4'D C1'D H1'D . . 108.9 ?
N1D C1'D H1'D . . 108.9 ?
C2'D C1'D H1'D . . 108.9 ?
C3'D C2'D C1'D . . 101.9(5) ?
C3'D C2'D H2'G . . 111.4 ?
C1'D C2'D H2'G . . 111.4 ?
C3'D C2'D H2'H . . 111.4 ?
C1'D C2'D H2'H . . 111.4 ?
H2'G C2'D H2'H . . 109.2 ?
O3'D C3'D C4'D . . 111.1(5) ?
O3'D C3'D C2'D . . 115.9(5) ?
C4'D C3'D C2'D . . 101.0(5) ?
O3'D C3'D H3'D . . 109.5 ?
C4'D C3'D H3'D . . 109.5 ?
C2'D C3'D H3'D . . 109.5 ?
O4'D C4'D C5'D . . 116.3(5) ?
O4'D C4'D C3'D . . 101.6(5) ?
C5'D C4'D C3'D . . 110.8(5) ?
O4'D C4'D H4'D . . 109.3 ?
C5'D C4'D H4'D . . 109.3 ?
C3'D C4'D H4'D . . 109.3 ?
O5'D C5'D C4'D . . 105.5(5) ?
O5'D C5'D H5'G . . 110.6 ?
C4'D C5'D H5'G . . 110.6 ?
O5'D C5'D H5'H . . 110.6 ?
C4'D C5'D H5'H . . 110.6 ?
H5'G C5'D H5'H . . 108.8 ?
O2D C2D N3D . . 123.0(6) ?
O2D C2D N1D . . 123.5(7) ?
N3D C2D N1D . . 113.5(6) ?
O4D C4D N3D . . 119.0(6) ?
O4D C4D C5D . . 124.9(6) ?
N3D C4D C5D . . 116.1(6) ?
C6D C5D C4D . . 118.9(6) ?
C6D C5D C7D . . 121.5(6) ?
C4D C5D C7D . . 119.6(6) ?
C5D C6D N1D . . 123.6(6) ?
C5D C6D H6D . . 118.2 ?
N1D C6D H6D . . 118.2 ?
C5D C7D H7J . . 109.5 ?
C5D C7D H7K . . 109.5 ?
H7J C7D H7K . . 109.5 ?
C5D C7D H7L . . 109.5 ?
H7J C7D H7L . . 109.5 ?
H7K C7D H7L . . 109.5 ?
O5E P1E O3E . . 118.9(3) yes
O5E P1E O3'E . . 107.9(2) yes
O3E P1E O3'E . . 109.5(2) yes
O5E P1E O5'E . . 107.0(3) yes
O3E P1E O5'E . . 109.0(3) yes
O3'E P1E O5'E . . 103.5(2) yes
C3'E O3'E P1E . . 112.7(3) ?
C4'E O4'E C1'E . . 106.2(5) ?
C5'E O5'E P1E . . 120.1(4) ?
C5'E O5'E Na5 . . 89.5(3) ?
P1E O5'E Na5 . . 146.7(3) ?
C4E O4E Na80 . 4_546 133.8(6) ?
C6E N1E C2E . . 121.5(7) ?
C6E N1E C1'E . . 120.7(6) ?
C2E N1E C1'E . . 117.8(6) ?
C2E N3E C4E . . 126.7(6) ?
C2E N3E H3E . . 120.8 ?
C4E N3E H3E . . 110.8 ?
O4'E C1'E N1E . . 107.3(6) ?
O4'E C1'E C2'E . . 107.5(5) ?
N1E C1'E C2'E . . 116.5(6) ?
O4'E C1'E H1'E . . 108.4 ?
N1E C1'E H1'E . . 108.4 ?
C2'E C1'E H1'E . . 108.4 ?
C3'E C2'E C1'E . . 102.1(5) ?
C3'E C2'E H2'I . . 111.4 ?
C1'E C2'E H2'I . . 111.4 ?
C3'E C2'E H2'J . . 111.4 ?
C1'E C2'E H2'J . . 111.4 ?
H2'I C2'E H2'J . . 109.2 ?
O3'E C3'E C2'E . . 117.3(5) ?
O3'E C3'E C4'E . . 108.8(5) ?
C2'E C3'E C4'E . . 102.7(5) ?
O3'E C3'E H3'E . . 109.2 ?
C2'E C3'E H3'E . . 109.2 ?
C4'E C3'E H3'E . . 109.2 ?
O4'E C4'E C5'E . . 115.6(6) ?
O4'E C4'E C3'E . . 101.2(5) ?
C5'E C4'E C3'E . . 111.7(5) ?
O4'E C4'E H4'E . . 109.3 ?
C5'E C4'E H4'E . . 109.3 ?
C3'E C4'E H4'E . . 109.3 ?
O5'E C5'E C4'E . . 105.9(6) ?
O5'E C5'E Na5 . . 61.9(3) ?
C4'E C5'E Na5 . . 141.7(6) ?
O5'E C5'E H5'I . . 110.6 ?
C4'E C5'E H5'I . . 110.6 ?
Na5 C5'E H5'I . . 107.7 ?
O5'E C5'E H5'J . . 110.6 ?
C4'E C5'E H5'J . . 110.6 ?
Na5 C5'E H5'J . . 52.6 ?
H5'I C5'E H5'J . . 108.7 ?
O2E C2E N3E . . 123.6(6) ?
O2E C2E N1E . . 122.5(8) ?
N3E C2E N1E . . 113.9(7) ?
O4E C4E N3E . . 117.9(7) ?
O4E C4E C5E . . 127.0(8) ?
N3E C4E C5E . . 115.0(8) ?
C6E C5E C4E . . 118.3(7) ?
C6E C5E C7E . . 123.6(6) ?
C4E C5E C7E . . 118.1(7) ?
C5E C6E N1E . . 124.0(6) ?
C5E C6E H6E . . 118.0 ?
N1E C6E H6E . . 118.0 ?
C5E C7E H7M . . 109.5 ?
C5E C7E H7N . . 109.5 ?
H7M C7E H7N . . 109.5 ?
C5E C7E H7O . . 109.5 ?
H7M C7E H7O . . 109.5 ?
H7N C7E H7O . . 109.5 ?
O3F P1F O5F . . 118.9(3) yes
O3F P1F O5'F . . 110.1(3) yes
O5F P1F O5'F . . 106.8(3) yes
O3F P1F O3'F . . 110.2(3) yes
O5F P1F O3'F . . 105.8(3) yes
O5'F P1F O3'F . . 104.0(2) yes
O3F P1F Na9 . 2_657 45.3(2) ?
O5F P1F Na9 . 2_657 74.0(2) ?
O5'F P1F Na9 . 2_657 133.0(2) ?
O3'F P1F Na9 . 2_657 121.4(2) ?
P1F O3F Na9 . 2_657 108.6(3) ?
P1F O5F Na91 . 2_657 124.6(4) ?
P1F O5F Na90 . 2_657 112.6(5) ?
C3'F O3'F P1F . . 112.5(4) ?
C3'F O3'F Na8 . . 125.4(4) ?
P1F O3'F Na8 . . 114.4(3) ?
C4'F O4'F C1'F . . 104.5(4) ?
C5'F O5'F P1F . . 119.5(4) ?
C2F N1F C6F . . 120.5(6) ?
C2F N1F C1'F . . 116.6(6) ?
C6F N1F C1'F . . 121.8(5) ?
C2F N3F C4F . . 127.8(6) ?
C2F N3F H3F . . 116.2 ?
C4F N3F H3F . . 115.0 ?
O4'F C1'F N1F . . 106.4(5) ?
O4'F C1'F C2'F . . 107.5(5) ?
N1F C1'F C2'F . . 116.9(6) ?
O4'F C1'F H1'F . . 108.6 ?
N1F C1'F H1'F . . 108.6 ?
C2'F C1'F H1'F . . 108.6 ?
C3'F C2'F C1'F . . 101.9(5) ?
C3'F C2'F H2'K . . 111.4 ?
C1'F C2'F H2'K . . 111.4 ?
C3'F C2'F H2'L . . 111.4 ?
C1'F C2'F H2'L . . 111.4 ?
H2'K C2'F H2'L . . 109.2 ?
O3'F C3'F C4'F . . 108.9(5) ?
O3'F C3'F C2'F . . 116.2(5) ?
C4'F C3'F C2'F . . 101.8(5) ?
O3'F C3'F H3'F . . 109.8 ?
C4'F C3'F H3'F . . 109.8 ?
C2'F C3'F H3'F . . 109.8 ?
O4'F C4'F C5'F . . 114.3(5) ?
O4'F C4'F C3'F . . 102.5(5) ?
C5'F C4'F C3'F . . 111.1(5) ?
O4'F C4'F H4'F . . 109.6 ?
C5'F C4'F H4'F . . 109.6 ?
C3'F C4'F H4'F . . 109.6 ?
O5'F C5'F C4'F . . 106.8(5) ?
O5'F C5'F H5'K . . 110.4 ?
C4'F C5'F H5'K . . 110.4 ?
O5'F C5'F H5'L . . 110.4 ?
C4'F C5'F H5'L . . 110.4 ?
H5'K C5'F H5'L . . 108.6 ?
O2F C2F N3F . . 121.9(6) ?
O2F C2F N1F . . 123.5(6) ?
N3F C2F N1F . . 114.7(6) ?
O4F C4F N3F . . 119.2(6) ?
O4F C4F C5F . . 126.2(6) ?
N3F C4F C5F . . 114.5(6) ?
C6F C5F C4F . . 119.0(6) ?
C6F C5F C7F . . 122.6(6) ?
C4F C5F C7F . . 118.4(6) ?
C5F C6F N1F . . 123.4(6) ?
C5F C6F H6F . . 118.3 ?
N1F C6F H6F . . 118.3 ?
C5F C7F H7P . . 109.5 ?
C5F C7F H7Q . . 109.5 ?
H7P C7F H7Q . . 109.5 ?
C5F C7F H7R . . 109.5 ?
H7P C7F H7R . . 109.5 ?
H7Q C7F H7R . . 109.5 ?
O5G P1G O3G . . 118.5(3) yes
O5G P1G O5'G . . 106.2(2) yes
O3G P1G O5'G . . 109.7(2) yes
O5G P1G O3'G . . 107.7(3) yes
O3G P1G O3'G . . 109.8(3) yes
O5'G P1G O3'G . . 103.8(2) yes
C3'G O3'G P1G . . 110.1(4) ?
C1'G O4'G C4'G . . 106.3(5) ?
C5'G O5'G P1G . . 118.1(4) ?
C2G O2G Na81 . . 158.9(6) ?
C2G O2G Na9 . . 130.8(5) ?
C2G O2G Na80 . . 141.0(5) ?
C6G N1G C2G . . 119.2(6) ?
C6G N1G C1'G . . 120.3(6) ?
C2G N1G C1'G . . 120.4(6) ?
C2G N3G C4G . . 126.3(6) ?
C2G N3G H3G . . 112.6 ?
C4G N3G H3G . . 120.8 ?
O4'G C1'G N1G . . 107.0(5) ?
O4'G C1'G C2'G . . 107.7(6) ?
N1G C1'G C2'G . . 114.7(5) ?
O4'G C1'G H1'G . . 109.1 ?
N1G C1'G H1'G . . 109.1 ?
C2'G C1'G H1'G . . 109.1 ?
C3'G C2'G C1'G . . 101.2(5) ?
C3'G C2'G H2'M . . 111.5 ?
C1'G C2'G H2'M . . 111.5 ?
C3'G C2'G H2'N . . 111.5 ?
C1'G C2'G H2'N . . 111.5 ?
H2'M C2'G H2'N . . 109.4 ?
O3'G C3'G C4'G . . 110.5(5) ?
O3'G C3'G C2'G . . 115.0(5) ?
C4'G C3'G C2'G . . 101.9(5) ?
O3'G C3'G H3'G . . 109.7 ?
C4'G C3'G H3'G . . 109.7 ?
C2'G C3'G H3'G . . 109.7 ?
O4'G C4'G C3'G . . 103.0(5) ?
O4'G C4'G C5'G . . 115.4(6) ?
C3'G C4'G C5'G . . 111.3(6) ?
O4'G C4'G H4'G . . 109.0 ?
C3'G C4'G H4'G . . 109.0 ?
C5'G C4'G H4'G . . 109.0 ?
O5'G C5'G C4'G . . 105.5(5) ?
O5'G C5'G H5'M . . 110.6 ?
C4'G C5'G H5'M . . 110.6 ?
O5'G C5'G H5'N . . 110.6 ?
C4'G C5'G H5'N . . 110.6 ?
H5'M C5'G H5'N . . 108.8 ?
O2G C2G N3G . . 122.3(7) ?
O2G C2G N1G . . 121.3(7) ?
N3G C2G N1G . . 116.4(6) ?
O4G C4G N3G . . 120.0(6) ?
O4G C4G C5G . . 123.9(6) ?
N3G C4G C5G . . 116.0(6) ?
C6G C5G C4G . . 117.3(6) ?
C6G C5G C7G . . 121.9(6) ?
C4G C5G C7G . . 120.8(6) ?
C5G C6G N1G . . 124.6(6) ?
C5G C6G H6G . . 117.7 ?
N1G C6G H6G . . 117.7 ?
C5G C7G H7S . . 109.5 ?
C5G C7G H7T . . 109.5 ?
H7S C7G H7T . . 109.5 ?
C5G C7G H7U . . 109.5 ?
H7S C7G H7U . . 109.5 ?
H7T C7G H7U . . 109.5 ?
O5H P1H O3H . . 118.5(3) yes
O5H P1H O5'H . . 106.3(3) yes
O3H P1H O5'H . . 109.4(3) yes
O5H P1H O3'H . . 108.0(3) yes
O3H P1H O3'H . . 109.8(3) yes
O5'H P1H O3'H . . 103.9(2) yes
C3'H O3'H P1H . . 112.6(3) ?
C4'H O4'H C1'H . . 103.9(4) ?
C5'H O5'H P1H . . 120.1(3) ?
C2H N1H C6H . . 120.7(4) ?
C2H N1H C1'H . . 118.0(4) ?
C6H N1H C1'H . . 121.1(4) ?
C2H N3H C4H . . 127.0(4) ?
C2H N3H H3H . . 117.1 ?
C4H N3H H3H . . 115.7 ?
O4'H C1'H N1H . . 105.7(4) ?
O4'H C1'H C2'H . . 106.9(4) ?
N1H C1'H C2'H . . 116.7(4) ?
O4'H C1'H H1'H . . 109.1 ?
N1H C1'H H1'H . . 109.1 ?
C2'H C1'H H1'H . . 109.1 ?
C3'H C2'H C1'H . . 102.7(4) ?
C3'H C2'H H2'O . . 111.2 ?
C1'H C2'H H2'O . . 111.2 ?
C3'H C2'H H2'P . . 111.2 ?
C1'H C2'H H2'P . . 111.2 ?
H2'O C2'H H2'P . . 109.1 ?
O3'H C3'H C4'H . . 110.2(4) ?
O3'H C3'H C2'H . . 116.6(4) ?
C4'H C3'H C2'H . . 103.0(4) ?
O3'H C3'H H3'H . . 108.9 ?
C4'H C3'H H3'H . . 108.9 ?
C2'H C3'H H3'H . . 108.9 ?
O4'H C4'H C5'H . . 115.7(5) ?
O4'H C4'H C3'H . . 102.6(4) ?
C5'H C4'H C3'H . . 110.8(4) ?
O4'H C4'H H4'H . . 109.2 ?
C5'H C4'H H4'H . . 109.2 ?
C3'H C4'H H4'H . . 109.2 ?
O5'H C5'H C4'H . . 104.8(4) ?
O5'H C5'H H5'O . . 110.8 ?
C4'H C5'H H5'O . . 110.8 ?
O5'H C5'H H5'P . . 110.8 ?
C4'H C5'H H5'P . . 110.8 ?
H5'O C5'H H5'P . . 108.9 ?
O2H C2H N1H . . 123.5(5) ?
O2H C2H N3H . . 121.2(5) ?
N1H C2H N3H . . 115.4(5) ?
O4H C4H N3H . . 121.1(5) ?
O4H C4H C5H . . 123.8(5) ?
N3H C4H C5H . . 115.1(5) ?
C6H C5H C4H . . 118.0(5) ?
C6H C5H C7H . . 123.3(5) ?
C4H C5H C7H . . 118.4(5) ?
C5H C6H N1H . . 123.6(5) ?
C5H C6H H6H . . 118.2 ?
N1H C6H H6H . . 118.2 ?
C5H C7H H7V . . 109.5 ?
C5H C7H H7X . . 109.5 ?
H7V C7H H7X . . 109.5 ?
C5H C7H H7Y . . 109.5 ?
H7V C7H H7Y . . 109.5 ?
H7X C7H H7Y . . 109.5 ?
O5I P1I O3I . . 118.6(4) ?
O5I P1I O5'I . . 106.8(4) ?
O3I P1I O5'I . . 109.2(4) ?
O5I P1I O3'I . . 107.7(4) ?
O3I P1I O3'I . . 109.5(4) ?
O5'I P1I O3'I . . 104.0(3) ?
C3'I O3'I P1I . . 112.0(4) ?
C4'I O4'I C1'I . . 105.2(4) ?
C5'I O5'I P1I . . 120.2(5) ?
C2I N1I C6I . . 120.0(5) ?
C2I N1I C1'I . . 117.4(5) ?
C6I N1I C1'I . . 120.8(5) ?
C2I N3I C4I . . 126.9(5) ?
C2I N3I H3I . . 132.1 ?
C4I N3I H3I . . 100.7 ?
O4'I C1'I N1I . . 105.7(5) ?
O4'I C1'I C2'I . . 107.4(4) ?
N1I C1'I C2'I . . 116.3(5) ?
O4'I C1'I H1'I . . 109.1 ?
N1I C1'I H1'I . . 109.1 ?
C2'I C1'I H1'I . . 109.1 ?
C3'I C2'I C1'I . . 102.3(4) ?
C3'I C2'I H2'Q . . 111.3 ?
C1'I C2'I H2'Q . . 111.3 ?
C3'I C2'I H2'R . . 111.3 ?
C1'I C2'I H2'R . . 111.3 ?
H2'Q C2'I H2'R . . 109.2 ?
O3'I C3'I C4'I . . 110.1(5) ?
O3'I C3'I C2'I . . 116.6(5) ?
C4'I C3'I C2'I . . 102.7(5) ?
O3'I C3'I H3'I . . 109.0 ?
C4'I C3'I H3'I . . 109.0 ?
C2'I C3'I H3'I . . 109.0 ?
O4'I C4'I C5'I . . 114.9(6) ?
O4'I C4'I C3'I . . 102.5(4) ?
C5'I C4'I C3'I . . 110.7(5) ?
O4'I C4'I H4'I . . 109.5 ?
C5'I C4'I H4'I . . 109.5 ?
C3'I C4'I H4'I . . 109.5 ?
O5'I C5'I C4'I . . 105.4(5) ?
O5'I C5'I H5'Q . . 110.7 ?
C4'I C5'I H5'Q . . 110.7 ?
O5'I C5'I H5'R . . 110.7 ?
C4'I C5'I H5'R . . 110.7 ?
H5'Q C5'I H5'R . . 108.8 ?
O2I C2I N1I . . 123.0(6) ?
O2I C2I N3I . . 121.5(6) ?
N1I C2I N3I . . 115.3(5) ?
O4I C4I N3I . . 120.9(6) ?
O4I C4I C5I . . 123.8(6) ?
N3I C4I C5I . . 114.9(5) ?
C6I C5I C4I . . 117.8(5) ?
C6I C5I C7I . . 122.8(7) ?
C4I C5I C7I . . 118.5(6) ?
C5I C6I N1I . . 123.3(6) ?
C5I C6I H6I . . 118.4 ?
N1I C6I H6I . . 118.4 ?
C5I C7I H71 . . 109.5 ?
C5I C7I H72 . . 109.5 ?
H71 C7I H72 . . 109.5 ?
C5I C7I H73 . . 109.5 ?
H71 C7I H73 . . 109.5 ?
H72 C7I H73 . . 109.5 ?
O1W Na1 O1W 2_657 . 157.8(3) ?
O1W Na1 O3X 2_657 2_657 103.7(6) ?
O1W Na1 O3X . 2_657 85.8(6) ?
O1W Na1 O3X 2_657 . 85.8(6) ?
O1W Na1 O3X . . 103.7(6) ?
O3X Na1 O3X 2_657 . 129.8(12) ?
O1W Na1 O2W 2_657 2_657 71.71(16) ?
O1W Na1 O2W . 2_657 91.19(18) ?
O3X Na1 O2W 2_657 2_657 78.1(6) ?
O3X Na1 O2W . 2_657 148.6(6) ?
O1W Na1 O2W 2_657 . 91.18(18) ?
O1W Na1 O2W . . 71.71(16) ?
O3X Na1 O2W 2_657 . 148.6(6) ?
O3X Na1 O2W . . 78.1(6) ?
O2W Na1 O2W 2_657 . 80.7(2) ?
O1W Na1 O3W 2_657 . 100.48(18) ?
O1W Na1 O3W . . 86.17(19) ?
O2W Na1 O3W 2_657 . 147.1(2) ?
O2W Na1 O3W . . 67.41(19) ?
O1W Na1 O3W 2_657 2_657 86.17(19) ?
O1W Na1 O3W . 2_657 100.48(18) ?
O2W Na1 O3W 2_657 2_657 67.41(19) ?
O2W Na1 O3W . 2_657 147.1(2) ?
O3W Na1 O3W . 2_657 145.2(3) ?
O1W Na1 O30X 2_657 1_545 133.1(5) ?
O1W Na1 O30X . 1_545 69.0(5) ?
O3X Na1 O30X 2_657 1_545 64.2(7) ?
O3X Na1 O30X . 1_545 73.5(7) ?
O2W Na1 O30X 2_657 1_545 137.9(4) ?
O2W Na1 O30X . 1_545 123.4(4) ?
O1W Na1 O30X 2_657 2_647 69.0(5) ?
O1W Na1 O30X . 2_647 133.1(5) ?
O3X Na1 O30X 2_657 2_647 73.5(7) ?
O3X Na1 O30X . 2_647 64.2(7) ?
O2W Na1 O30X 2_657 2_647 123.4(4) ?
O2W Na1 O30X . 2_647 137.9(4) ?
O30X Na1 O30X 1_545 2_647 64.1(9) ?
O1W Na1 Na20 2_657 2_657 56.6(3) ?
O1W Na1 Na20 . 2_657 124.6(2) ?
O3X Na1 Na20 2_657 2_657 48.6(6) ?
O3X Na1 Na20 . 2_657 128.4(6) ?
O2W Na1 Na20 2_657 2_657 55.0(3) ?
O2W Na1 Na20 . 2_657 130.2(3) ?
O30X Na1 Na20 1_545 2_657 105.7(5) ?
O30X Na1 Na20 2_647 2_657 69.5(5) ?
O1W Na1 Na20 2_657 . 124.6(2) ?
O1W Na1 Na20 . . 56.6(3) ?
O3X Na1 Na20 2_657 . 128.4(6) ?
O3X Na1 Na20 . . 48.6(6) ?
O2W Na1 Na20 2_657 . 130.2(3) ?
O2W Na1 Na20 . . 55.0(3) ?
O30X Na1 Na20 1_545 . 69.5(5) ?
O30X Na1 Na20 2_647 . 105.7(5) ?
Na20 Na1 Na20 2_657 . 174.6(5) ?
O2A Na2 O2W . . 101.01(19) ?
O2A Na2 O4W . . 88.9(2) ?
O2W Na2 O4W . . 169.5(3) ?
O2A Na2 O1W . . 173.0(3) ?
O2W Na2 O1W . . 76.14(18) ?
O4W Na2 O1W . . 94.4(2) ?
O2A Na2 O3W . . 93.9(2) ?
O2W Na2 O3W . . 75.0(2) ?
O4W Na2 O3W . . 101.2(3) ?
O1W Na2 O3W . . 91.5(2) ?
O2A Na2 O5W . . 89.30(19) ?
O2W Na2 O5W . . 97.7(2) ?
O4W Na2 O5W . . 85.7(2) ?
O1W Na2 O5W . . 84.82(19) ?
O3W Na2 O5W . . 172.5(2) ?
O2A Na2 Na1 . . 136.47(17) ?
O2W Na2 Na1 . . 50.16(14) ?
O4W Na2 Na1 . . 119.8(2) ?
O1W Na2 Na1 . . 45.98(11) ?
O3W Na2 Na1 . . 51.48(17) ?
O5W Na2 Na1 . . 122.28(17) ?
O2A Na2 H2W . . 153.2 ?
O2W Na2 H2W . . 66.7 ?
O4W Na2 H2W . . 105.6 ?
O1W Na2 H2W . . 19.9 ?
O3W Na2 H2W . . 104.9 ?
O5W Na2 H2W . . 69.9 ?
Na1 Na2 H2W . . 54.2 ?
O2A Na2 H3W . . 107.4 ?
O2W Na2 H3W . . 18.3 ?
O4W Na2 H3W . . 158.4 ?
O1W Na2 H3W . . 68.0 ?
O3W Na2 H3W . . 91.9 ?
O5W Na2 H3W . . 80.7 ?
Na1 Na2 H3W . . 56.8 ?
H2W Na2 H3W . . 54.0 ?
O2A Na2 H5W . . 76.1 ?
O2W Na2 H5W . . 70.0 ?
O4W Na2 H5W . . 109.8 ?
O1W Na2 H5W . . 108.4 ?
O3W Na2 H5W . . 20.2 ?
O5W Na2 H5W . . 158.2 ?
Na1 Na2 H5W . . 64.1 ?
H2W Na2 H5W . . 117.9 ?
H3W Na2 H5W . . 88.2 ?
O2A Na2 H8W . . 70.6 ?
O2W Na2 H8W . . 171.5 ?
O4W Na2 H8W . . 18.5 ?
O1W Na2 H8W . . 112.3 ?
O3W Na2 H8W . . 104.2 ?
O5W Na2 H8W . . 83.3 ?
Na1 Na2 H8W . . 135.9 ?
H2W Na2 H8W . . 121.2 ?
H3W Na2 H8W . . 163.8 ?
H5W Na2 H8W . . 106.4 ?
O2A Na20 O6X . . 114.3(6) ?
O2A Na20 O3X . . 118.9(8) ?
O6X Na20 O3X . . 79.0(8) ?
O2A Na20 O4X . . 74.4(7) ?
O6X Na20 O4X . . 82.8(9) ?
O3X Na20 O4X . . 160.8(12) ?
O2A Na20 O2W . . 87.1(4) ?
O6X Na20 O2W . . 152.2(6) ?
O3X Na20 O2W . . 74.9(7) ?
O4X Na20 O2W . . 121.7(10) ?
O2A Na20 O1W . . 128.9(7) ?
O6X Na20 O1W . . 109.5(6) ?
O3X Na20 O1W . . 93.9(7) ?
O4X Na20 O1W . . 86.4(7) ?
O2W Na20 O1W . . 63.5(3) ?
O2A Na20 Na1 . . 135.9(5) ?
O6X Na20 Na1 . . 104.8(6) ?
O3X Na20 Na1 . . 49.1(6) ?
O4X Na20 Na1 . . 132.0(8) ?
O2W Na20 Na1 . . 49.8(2) ?
O1W Na20 Na1 . . 46.1(2) ?
O8W Na3 O5W . . 114.5(2) ?
O8W Na3 O5B . . 87.03(17) ?
O5W Na3 O5B . . 95.51(18) ?
O8W Na3 O7X . . 112.4(10) ?
O5W Na3 O7X . . 81.6(9) ?
O5B Na3 O7X . . 159.8(10) ?
O8W Na3 O4'C . . 135.99(19) ?
O5W Na3 O4'C . . 108.86(18) ?
O5B Na3 O4'C . . 81.35(17) ?
O7X Na3 O4'C . . 80.7(10) ?
O8W Na3 O7W . . 76.37(19) ?
O5W Na3 O7W . . 74.98(18) ?
O5B Na3 O7W . . 154.8(2) ?
O4'C Na3 O7W . . 123.68(19) ?
O8W Na3 O2C . . 79.94(17) ?
O5W Na3 O2C . . 140.15(18) ?
O5B Na3 O2C . . 123.14(19) ?
O7X Na3 O2C . . 58.8(9) ?
O4'C Na3 O2C . . 71.75(17) ?
O7W Na3 O2C . . 72.89(17) ?
O8W Na3 Na4 . . 43.27(13) ?
O5W Na3 Na4 . . 155.78(18) ?
O5B Na3 Na4 . . 92.74(14) ?
O7X Na3 Na4 . . 97.9(9) ?
O4'C Na3 Na4 . . 94.87(14) ?
O7W Na3 Na4 . . 88.04(14) ?
O2C Na3 Na4 . . 43.34(11) ?
O8W Na3 H16W . . 19.1 ?
O5W Na3 H16W . . 104.0 ?
O5B Na3 H16W . . 71.5 ?
O7X Na3 H16W . . 128.7 ?
O4'C Na3 H16W . . 138.9 ?
O7W Na3 H16W . . 88.0 ?
O2C Na3 H16W . . 97.8 ?
Na4 Na3 H16W . . 57.4 ?
O9W Na4 O11W . . 94.25(17) ?
O9W Na4 O10W . . 163.08(18) ?
O11W Na4 O10W . . 98.25(16) ?
O9W Na4 O2C . . 81.29(17) ?
O11W Na4 O2C . . 174.98(19) ?
O10W Na4 O2C . . 86.57(17) ?
O9W Na4 O8W . . 81.29(18) ?
O11W Na4 O8W . . 96.90(17) ?
O10W Na4 O8W . . 85.91(17) ?
O2C Na4 O8W . . 84.75(17) ?
O9W Na4 O4D . . 110.24(18) ?
O11W Na4 O4D . . 86.86(16) ?
O10W Na4 O4D . . 81.91(17) ?
O2C Na4 O4D . . 92.50(18) ?
O8W Na4 O4D . . 167.7(2) ?
O9W Na4 Na3 . . 97.90(14) ?
O11W Na4 Na3 . . 133.01(14) ?
O10W Na4 Na3 . . 65.20(12) ?
O2C Na4 Na3 . . 50.46(13) ?
O8W Na4 Na3 . . 41.49(13) ?
O4D Na4 Na3 . . 129.43(15) ?
O9W Na4 H15W . . 63.9 ?
O11W Na4 H15W . . 92.3 ?
O10W Na4 H15W . . 104.1 ?
O2C Na4 H15W . . 87.8 ?
O8W Na4 H15W . . 18.2 ?
O4D Na4 H15W . . 174.0 ?
Na3 Na4 H15W . . 54.6 ?
O9W Na4 H19W . . 179.0 ?
O11W Na4 H19W . . 85.3 ?
O10W Na4 H19W . . 17.9 ?
O2C Na4 H19W . . 99.1 ?
O8W Na4 H19W . . 99.6 ?
O4D Na4 H19W . . 68.9 ?
Na3 Na4 H19W . . 83.1 ?
H15W Na4 H19W . . 117.0 ?
O9W Na4 H21W . . 97.5 ?
O11W Na4 H21W . . 18.8 ?
O10W Na4 H21W . . 90.9 ?
O2C Na4 H21W . . 163.9 ?
O8W Na4 H21W . . 79.2 ?
O4D Na4 H21W . . 102.9 ?
Na3 Na4 H21W . . 114.3 ?
H15W Na4 H21W . . 77.3 ?
H19W Na4 H21W . . 82.4 ?
O9W Na4 H21X . . 79.4 ?
O11W Na4 H21X . . 20.0 ?
O10W Na4 H21X . . 115.2 ?
O2C Na4 H21X . . 155.1 ?
O8W Na4 H21X . . 107.6 ?
O4D Na4 H21X . . 79.6 ?
Na3 Na4 H21X . . 148.3 ?
H15W Na4 H21X . . 97.6 ?
H19W Na4 H21X . . 99.9 ?
H21W Na4 H21X . . 36.7 ?
O14W Na5 O12W . . 103.7(4) ?
O14W Na5 O11W . . 167.8(4) ?
O12W Na5 O11W . . 87.2(3) ?
O14W Na5 O13W . . 90.7(3) ?
O12W Na5 O13W . . 99.1(4) ?
O11W Na5 O13W . . 93.0(3) ?
O14W Na5 O5D . 4_546 76.0(3) ?
O12W Na5 O5D . 4_546 86.1(3) ?
O11W Na5 O5D . 4_546 99.7(2) ?
O13W Na5 O5D . 4_546 166.6(3) ?
O14W Na5 O5'E . . 81.4(3) ?
O12W Na5 O5'E . . 168.5(3) ?
O11W Na5 O5'E . . 88.9(2) ?
O13W Na5 O5'E . . 70.3(3) ?
O5D Na5 O5'E 4_546 . 105.2(2) ?
O14W Na5 C5'E . . 94.0(3) ?
O12W Na5 C5'E . . 156.8(3) ?
O11W Na5 C5'E . . 74.1(2) ?
O13W Na5 C5'E . . 95.7(3) ?
O5D Na5 C5'E 4_546 . 83.6(2) ?
O5'E Na5 C5'E . . 28.57(15) ?
O14W Na5 H21X . . 149.9 ?
O12W Na5 H21X . . 95.0 ?
O11W Na5 H21X . . 19.8 ?
O13W Na5 H21X . . 109.6 ?
O5D Na5 H21X 4_546 . 82.0 ?
O5'E Na5 H21X . . 84.8 ?
C5'E Na5 H21X . . 63.0 ?
O17W Na6 O19W 2_656 . 115.3(5) ?
O17W Na6 O2B 2_656 . 152.4(4) ?
O19W Na6 O2B . . 89.0(5) ?
O17W Na6 O15W 2_656 . 107.6(4) ?
O19W Na6 O15W . . 95.5(5) ?
O2B Na6 O15W . . 81.2(3) ?
O17W Na6 O18W 2_656 2_656 92.3(4) ?
O19W Na6 O18W . 2_656 109.3(5) ?
O2B Na6 O18W . 2_656 66.1(3) ?
O15W Na6 O18W . 2_656 137.8(3) ?
O17W Na6 O17W 2_656 . 61.1(4) ?
O19W Na6 O17W . . 176.1(5) ?
O2B Na6 O17W . . 94.1(3) ?
O15W Na6 O17W . . 87.4(3) ?
O18W Na6 O17W 2_656 . 70.0(3) ?
O17W Na6 O16W 2_656 . 33.7(3) ?
O19W Na6 O16W . . 84.1(6) ?
O2B Na6 O16W . . 173.0(4) ?
O15W Na6 O16W . . 100.0(5) ?
O18W Na6 O16W 2_656 . 115.8(4) ?
O17W Na6 O16W . . 92.8(4) ?
O17W Na6 O18W 2_656 . 77.8(4) ?
O19W Na6 O18W . . 99.5(5) ?
O2B Na6 O18W . . 85.8(3) ?
O15W Na6 O18W . . 160.0(3) ?
O18W Na6 O18W 2_656 . 22.9(4) ?
O17W Na6 O18W . . 78.4(3) ?
O16W Na6 O18W . . 94.8(4) ?
O17W Na6 Na6 2_656 2_656 48.3(3) ?
O19W Na6 Na6 . 2_656 141.7(5) ?
O2B Na6 Na6 . 2_656 104.6(2) ?
O15W Na6 Na6 . 2_656 121.7(3) ?
O18W Na6 Na6 2_656 2_656 49.6(3) ?
O17W Na6 Na6 . 2_656 35.0(2) ?
O16W Na6 Na6 . 2_656 80.7(4) ?
O18W Na6 Na6 . 2_656 47.6(2) ?
O17W Na6 Na7 2_656 . 80.4(3) ?
O19W Na6 Na7 . . 40.0(5) ?
O2B Na6 Na7 . . 126.7(2) ?
O15W Na6 Na7 . . 88.4(2) ?
O18W Na6 Na7 2_656 . 132.3(3) ?
O17W Na6 Na7 . . 137.7(3) ?
O16W Na6 Na7 . . 46.8(3) ?
O18W Na6 Na7 . . 111.6(3) ?
Na6 Na6 Na7 2_656 . 124.7(2) ?
O23X Na60 O5C . . 117.7(9) ?
O23X Na60 O19X . . 82.3(9) ?
O5C Na60 O19X . . 90.2(4) ?
O23X Na60 O16X . . 35.3(9) ?
O5C Na60 O16X . . 82.6(3) ?
O19X Na60 O16X . . 77.4(4) ?
O23X Na60 O2B . 2_656 103.0(8) ?
O5C Na60 O2B . 2_656 96.8(3) ?
O19X Na60 O2B . 2_656 167.9(4) ?
O16X Na60 O2B . 2_656 113.3(3) ?
O23X Na60 P1C . . 107.2(9) ?
O5C Na60 P1C . . 10.74(15) ?
O19X Na60 P1C . . 86.1(3) ?
O16X Na60 P1C . . 72.0(2) ?
O2B Na60 P1C 2_656 . 102.36(17) ?
O23X Na60 Na70 . . 35.9(8) ?
O5C Na60 Na70 . . 95.9(3) ?
O19X Na60 Na70 . . 51.6(4) ?
O16X Na60 Na70 . . 29.0(3) ?
O2B Na60 Na70 2_656 . 136.8(3) ?
P1C Na60 Na70 . . 85.6(2) ?
O23X Na60 Na60 . 2_656 128.8(9) ?
O5C Na60 Na60 . 2_656 113.47(19) ?
O19X Na60 Na60 . 2_656 99.0(4) ?
O16X Na60 Na60 . 2_656 163.7(2) ?
O2B Na60 Na60 2_656 2_656 69.07(17) ?
P1C Na60 Na60 . 2_656 123.94(9) ?
Na70 Na60 Na60 . 2_656 139.4(3) ?
O19W Na7 O20W . . 154.1(6) ?
O19W Na7 O21W . . 104.5(6) ?
O20W Na7 O21W . . 81.5(4) ?
O19W Na7 O16W . . 87.2(6) ?
O20W Na7 O16W . . 94.2(5) ?
O21W Na7 O16W . . 161.7(5) ?
O19W Na7 O22W . . 71.5(6) ?
O20W Na7 O22W . . 84.8(5) ?
O21W Na7 O22W . . 82.1(5) ?
O16W Na7 O22W . . 115.4(5) ?
O19W Na7 Na6 . . 43.7(5) ?
O20W Na7 Na6 . . 125.1(3) ?
O21W Na7 Na6 . . 148.0(3) ?
O16W Na7 Na6 . . 46.4(4) ?
O22W Na7 Na6 . . 83.0(4) ?
O19W Na7 Na8 . . 95.6(5) ?
O20W Na7 Na8 . . 73.3(3) ?
O21W Na7 Na8 . . 38.1(3) ?
O16W Na7 Na8 . . 156.4(4) ?
O22W Na7 Na8 . . 45.0(4) ?
Na6 Na7 Na8 . . 125.6(2) ?
O21X Na70 O16X . . 80.9(8) ?
O21X Na70 O20X . . 119.9(10) ?
O16X Na70 O20X . . 92.3(8) ?
O21X Na70 O23X . . 106.6(9) ?
O16X Na70 O23X . . 37.0(6) ?
O20X Na70 O23X . . 101.6(8) ?
O21X Na70 Na80 . . 61.5(7) ?
O16X Na70 Na80 . . 99.2(6) ?
O20X Na70 Na80 . . 61.0(6) ?
O23X Na70 Na80 . . 135.1(7) ?
O21X Na70 O19X . . 80.9(7) ?
O16X Na70 O19X . . 77.9(5) ?
O20X Na70 O19X . . 155.7(8) ?
O23X Na70 O19X . . 57.6(6) ?
Na80 Na70 O19X . . 142.1(6) ?
O21X Na70 O22X . . 110.4(9) ?
O16X Na70 O22X . . 160.3(9) ?
O20X Na70 O22X . . 95.4(9) ?
O23X Na70 O22X . . 123.3(9) ?
Na80 Na70 O22X . . 100.4(7) ?
O19X Na70 O22X . . 87.8(7) ?
O21X Na70 Na60 . . 91.4(7) ?
O16X Na70 Na60 . . 40.6(4) ?
O20X Na70 Na60 . . 120.4(6) ?
O23X Na70 Na60 . . 19.4(5) ?
Na80 Na70 Na60 . . 137.1(5) ?
O19X Na70 Na60 . . 41.0(3) ?
O22X Na70 Na60 . . 121.0(7) ?
O26W Na8 O21W . . 99.0(6) ?
O26W Na8 O27W . . 88.7(6) ?
O21W Na8 O27W . . 92.0(6) ?
O26W Na8 O22W . . 88.3(5) ?
O21W Na8 O22W . . 84.3(5) ?
O27W Na8 O22W . . 174.8(7) ?
O26W Na8 O3'F . . 85.0(4) ?
O21W Na8 O3'F . . 176.0(5) ?
O27W Na8 O3'F . . 87.3(5) ?
O22W Na8 O3'F . . 96.6(4) ?
O26W Na8 O25W . . 155.2(6) ?
O21W Na8 O25W . . 102.1(6) ?
O27W Na8 O25W . . 103.4(7) ?
O22W Na8 O25W . . 81.0(6) ?
O3'F Na8 O25W . . 74.2(5) ?
O26W Na8 O29W . 2_657 105.8(5) ?
O21W Na8 O29W . 2_657 89.5(5) ?
O27W Na8 O29W . 2_657 17.2(5) ?
O22W Na8 O29W . 2_657 165.3(6) ?
O3'F Na8 O29W . 2_657 88.7(3) ?
O25W Na8 O29W . 2_657 87.4(5) ?
O26W Na8 Na7 . . 102.8(4) ?
O21W Na8 Na7 . . 41.3(3) ?
O27W Na8 Na7 . . 132.8(5) ?
O22W Na8 Na7 . . 44.1(3) ?
O3'F Na8 Na7 . . 138.6(3) ?
O25W Na8 Na7 . . 85.0(4) ?
O29W Na8 Na7 2_657 . 126.3(4) ?
O4E Na80 O26X 4_556 . 165.0(8) ?
O4E Na80 O25X 4_556 . 111.7(6) ?
O26X Na80 O25X . . 82.8(8) ?
O4E Na80 O20X 4_556 . 89.2(6) ?
O26X Na80 O20X . . 88.3(8) ?
O25X Na80 O20X . . 85.3(7) ?
O4E Na80 O21X 4_556 . 77.5(5) ?
O26X Na80 O21X . . 87.6(8) ?
O25X Na80 O21X . . 166.1(8) ?
O20X Na80 O21X . . 84.5(7) ?
O4E Na80 Na70 4_556 . 89.2(5) ?
O26X Na80 Na70 . . 78.9(7) ?
O25X Na80 Na70 . . 125.3(7) ?
O20X Na80 Na70 . . 43.4(5) ?
O21X Na80 Na70 . . 42.4(6) ?
O4E Na80 O2G 4_556 . 96.3(4) ?
O26X Na80 O2G . . 90.6(7) ?
O25X Na80 O2G . . 76.6(5) ?
O20X Na80 O2G . . 161.9(6) ?
O21X Na80 O2G . . 113.5(7) ?
Na70 Na80 O2G . . 153.3(6) ?
O4E Na80 Na90 4_556 . 152.7(5) ?
O26X Na80 Na90 . . 42.2(7) ?
O25X Na80 Na90 . . 43.6(5) ?
O20X Na80 Na90 . . 98.3(6) ?
O21X Na80 Na90 . . 129.2(6) ?
Na70 Na80 Na90 . . 114.2(5) ?
O2G Na80 Na90 . . 69.4(4) ?
O20Y Na81 O26Y . . 170.9(8) ?
O20Y Na81 O21Y . . 85.9(8) ?
O26Y Na81 O21Y . . 89.0(7) ?
O20Y Na81 O2G . . 108.2(7) ?
O26Y Na81 O2G . . 80.6(5) ?
O21Y Na81 O2G . . 112.0(6) ?
O20Y Na81 O22Y . . 84.5(6) ?
O26Y Na81 O22Y . . 87.5(6) ?
O21Y Na81 O22Y . . 83.8(6) ?
O2G Na81 O22Y . . 159.9(6) ?
O20Y Na81 O25Y . . 72.4(7) ?
O26Y Na81 O25Y . . 112.1(7) ?
O21Y Na81 O25Y . . 158.0(8) ?
O2G Na81 O25Y . . 79.1(5) ?
O22Y Na81 O25Y . . 90.5(6) ?
O31W Na9 O30W . . 54.1(7) ?
O31W Na9 O29W . . 94.4(7) ?
O30W Na9 O29W . . 146.3(5) ?
O31W Na9 O28W . . 100.4(8) ?
O30W Na9 O28W . . 92.4(5) ?
O29W Na9 O28W . . 80.8(5) ?
O31W Na9 O3F . 2_657 153.5(8) ?
O30W Na9 O3F . 2_657 119.0(4) ?
O29W Na9 O3F . 2_657 94.5(4) ?
O28W Na9 O3F . 2_657 105.7(4) ?
O31W Na9 O2G . . 64.8(8) ?
O30W Na9 O2G . . 81.8(3) ?
O29W Na9 O2G . . 96.3(4) ?
O28W Na9 O2G . . 164.7(5) ?
O3F Na9 O2G 2_657 . 89.5(3) ?
O31W Na9 O27W . 2_657 100.3(7) ?
O30W Na9 O27W . 2_657 153.4(5) ?
O29W Na9 O27W . 2_657 21.9(4) ?
O28W Na9 O27W . 2_657 100.5(6) ?
O3F Na9 O27W 2_657 2_657 79.9(4) ?
O2G Na9 O27W . 2_657 79.9(5) ?
O31W Na9 P1F . 2_657 170.5(7) ?
O30W Na9 P1F . 2_657 134.9(4) ?
O29W Na9 P1F . 2_657 77.4(3) ?
O28W Na9 P1F . 2_657 83.4(4) ?
O3F Na9 P1F 2_657 2_657 26.17(14) ?
O2G Na9 P1F . 2_657 110.7(3) ?
O27W Na9 P1F 2_657 2_657 70.3(4) ?
O30X Na90 O29X . . 152.5(11) ?
O30X Na90 O28X . . 49.3(10) ?
O29X Na90 O28X . . 109.4(12) ?
O30X Na90 Na90 . 2_657 86.8(7) ?
O29X Na90 Na90 . 2_657 83.1(7) ?
O28X Na90 Na90 . 2_657 105.7(11) ?
O30X Na90 O5F . 2_657 91.8(8) ?
O29X Na90 O5F . 2_657 115.2(9) ?
O28X Na90 O5F . 2_657 130.4(11) ?
Na90 Na90 O5F 2_657 2_657 100.2(9) ?
O30X Na90 O26X . . 102.2(10) ?
O29X Na90 O26X . . 54.2(9) ?
O28X Na90 O26X . . 55.2(11) ?
Na90 Na90 O26X 2_657 . 97.4(9) ?
O5F Na90 O26X 2_657 . 158.1(9) ?
O30X Na90 O25X . . 102.0(10) ?
O29X Na90 O25X . . 84.0(9) ?
O28X Na90 O25X . . 73.0(9) ?
Na90 Na90 O25X 2_657 . 165.7(7) ?
O5F Na90 O25X 2_657 . 90.7(6) ?
O26X Na90 O25X . . 70.0(8) ?
O30X Na90 Na80 . . 114.7(8) ?
O29X Na90 Na80 . . 56.2(7) ?
O28X Na90 Na80 . . 67.6(9) ?
Na90 Na90 Na80 2_657 . 129.4(6) ?
O5F Na90 Na80 2_657 . 122.6(6) ?
O26X Na90 Na80 . . 35.8(6) ?
O25X Na90 Na80 . . 36.6(4) ?
Na91 Na91 O5F 2_657 2_657 151.3(8) ?
Na91 Na91 O25Y 2_657 . 121.2(9) ?
O5F Na91 O25Y 2_657 . 85.5(5) ?
Na91 Na91 O28Y 2_657 . 85.1(8) ?
O5F Na91 O28Y 2_657 . 102.5(6) ?
O25Y Na91 O28Y . . 58.9(8) ?
Na2 O1W Na1 . . 88.15(17) ?
Na1 O1W Na20 . . 77.3(3) ?
Na2 O1W H1W . . 118.7 ?
Na1 O1W H1W . . 136.3 ?
Na20 O1W H1W . . 116.1 ?
Na2 O1W H2W . . 84.0 ?
Na1 O1W H2W . . 105.9 ?
Na20 O1W H2W . . 102.9 ?
H1W O1W H2W . . 110.4 ?
Na2 O2W Na1 . . 85.74(17) ?
Na1 O2W Na20 . . 75.2(3) ?
Na2 O2W H3W . . 101.2 ?
Na1 O2W H3W . . 105.0 ?
Na20 O2W H3W . . 119.8 ?
Na2 O2W H4W . . 122.4 ?
Na1 O2W H4W . . 127.4 ?
Na20 O2W H4W . . 115.7 ?
H3W O2W H4W . . 110.5 ?
Na2 O3W Na1 . . 82.8(2) ?
Na2 O3W H5W . . 78.0 ?
Na1 O3W H5W . . 120.2 ?
Na2 O3W H6W . . 116.3 ?
Na1 O3W H6W . . 128.8 ?
H5W O3W H6W . . 110.4 ?
Na2 O4W H7W . . 114.2 ?
Na2 O4W H8W . . 99.1 ?
H7W O4W H8W . . 110.4 ?
Na20 O3X Na1 . . 82.3(8) ?
Na3 O5W Na2 . . 127.4(2) ?
Na3 O5W H9W . . 110.6 ?
Na2 O5W H9W . . 90.4 ?
Na3 O5W H10W . . 122.1 ?
Na2 O5W H10W . . 91.0 ?
H9W O5W H10W . . 110.5 ?
Na3 O7W H13W . . 103.5 ?
Na3 O7W H14W . . 116.1 ?
H13W O7W H14W . . 110.5 ?
Na3 O8W Na4 . . 95.2(2) ?
Na3 O8W H15W . . 127.7 ?
Na4 O8W H15W . . 98.9 ?
Na3 O8W H16W . . 96.9 ?
Na4 O8W H16W . . 130.4 ?
H15W O8W H16W . . 110.5 ?
Na4 O9W H17W . . 114.7 ?
Na4 O9W H18W . . 123.8 ?
H17W O9W H18W . . 110.5 ?
Na4 O10W H19W . . 103.1 ?
Na4 O10W H20W . . 122.7 ?
H19W O10W H20W . . 110.3 ?
Na4 O11W Na5 . . 129.2(2) ?
Na4 O11W H21W . . 97.5 ?
Na5 O11W H21W . . 103.0 ?
Na4 O11W H21X . . 52.4 ?
Na5 O11W H21X . . 81.4 ?
H21W O11W H21X . . 134.9 ?
Na4 O11W H22W . . 106.9 ?
Na5 O11W H22W . . 108.4 ?
H21W O11W H22W . . 110.4 ?
H21X O11W H22W . . 110.4 ?
O17W O16W Na6 2_656 . 48.6(6) ?
O17W O16W Na7 2_656 . 135.2(10) ?
Na6 O16W Na7 . . 86.9(5) ?
O16W O17W Na6 2_656 2_656 97.7(7) ?
O16W O17W Na6 2_656 . 156.5(8) ?
Na6 O17W Na6 2_656 . 96.8(4) ?
O18W O18W Na6 2_656 2_656 82.9(8) ?
O18W O18W Na6 2_656 . 74.2(8) ?
Na6 O18W Na6 2_656 . 82.7(3) ?
Na7 O19W Na6 . . 96.3(7) ?
Na8 O21W Na7 . . 100.5(5) ?
Na7 O22W Na8 . . 90.8(5) ?
O29W O27W Na8 2_657 . 118.6(17) ?
O29W O27W Na9 2_657 2_657 63.3(13) ?
Na8 O27W Na9 . 2_657 139.0(7) ?
O27W O29W Na9 2_657 . 94.7(14) ?
Na9 O29W Na8 . 2_657 122.5(5) ?
O23X O16X Na70 . . 96.8(10) ?
Na70 O16X Na60 . . 110.4(6) ?
Na60 O19X Na70 . . 87.4(5) ?
Na70 O20X Na80 . . 75.6(7) ?
Na70 O21X Na80 . . 76.2(8) ?
Na60 O23X O16X . . 112.0(14) ?
Na60 O23X Na70 . . 124.7(12) ?
O16X O23X Na70 . . 46.1(7) ?
Na80 O25X Na90 . . 99.8(8) ?
Na80 O26X Na90 . . 101.9(10) ?
Na90 O30X Na1 . 1_565 132.4(10) ?
Na91 O25Y Na81 . . 109.9(8) ?
HW1 OW1 HW2 . . 110.4 ?
HW3 OW2 HW4 . . 110.4 ?
OW3 OW30 OW3 2_657 . 133(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1A O3'A . 1.615(4) yes
P1A O5'A . 1.603(4) yes
P1A O3A . 1.487(3) yes
P1A O5A . 1.471(4) yes
O3'A C3'A . 1.427(5) ?
O4'A C4'A . 1.432(5) ?
O4'A C1'A . 1.442(5) ?
O5'A C5'A . 1.450(5) ?
O2A C2A . 1.236(5) ?
O2A Na2 . 2.234(5) yes
O2A Na20 . 2.335(12) yes
O4A C4A . 1.222(5) ?
N1A C2A . 1.372(5) ?
N1A C6A . 1.394(5) ?
N1A C1'A . 1.467(5) ?
N3A C2A . 1.373(5) ?
N3A C4A . 1.378(6) ?
N3A H3A . 0.8801 ?
C1'A C2'A . 1.534(6) ?
C1'A H1'A . 1.0000 ?
C2'A C3'A . 1.521(6) ?
C2'A H2'A . 0.9900 ?
C2'A H2'B . 0.9900 ?
C3'A C4'A . 1.504(6) ?
C3'A H3'A . 1.0000 ?
C4'A C5'A . 1.486(6) ?
C4'A H4'A . 1.0000 ?
C5'A H5'A . 0.9900 ?
C5'A H5'B . 0.9900 ?
C4A C5A . 1.461(6) ?
C5A C6A . 1.334(6) ?
C5A C7A . 1.501(6) ?
C6A H6A . 0.9500 ?
C7A H7A . 0.9800 ?
C7A H7B . 0.9800 ?
C7A H7C . 0.9800 ?
P1B O3'B . 1.615(4) yes
P1B O5'B . 1.607(4) yes
P1B O3B . 1.499(4) yes
P1B O5B . 1.475(4) yes
O5B Na3 . 2.343(5) yes
O3'B C3'B . 1.430(7) ?
O4'B C4'B . 1.432(7) ?
O4'B C1'B . 1.441(7) ?
O5'B C5'B . 1.465(7) ?
O2B C2B . 1.224(7) ?
O2B Na6 . 2.338(7) yes
O2B Na60 2_656 2.904(8) ?
O4B C4B . 1.227(7) ?
N1B C2B . 1.376(8) ?
N1B C6B . 1.378(7) ?
N1B C1'B . 1.441(7) ?
N3B C4B . 1.379(7) ?
N3B C2B . 1.387(8) ?
N3B H3B . 0.8798 ?
C1'B C2'B . 1.569(8) ?
C1'B H1'B . 1.0000 ?
C2'B C3'B . 1.496(8) ?
C2'B H2'C . 0.9900 ?
C2'B H2'D . 0.9900 ?
C3'B C4'B . 1.517(8) ?
C3'B H3'B . 1.0000 ?
C4'B C5'B . 1.472(8) ?
C4'B H4'B . 1.0000 ?
C5'B H5'C . 0.9900 ?
C5'B H5'D . 0.9900 ?
C4B C5B . 1.449(8) ?
C5B C6B . 1.342(7) ?
C5B C7B . 1.488(7) ?
C6B H6B . 0.9500 ?
C7B H7D . 0.9800 ?
C7B H7E . 0.9800 ?
C7B H7F . 0.9800 ?
P1C O3'C . 1.601(5) yes
P1C O5'C . 1.634(5) yes
P1C O3C . 1.491(5) yes
P1C O5C . 1.449(5) yes
P1C Na60 . 3.444(5) ?
O5C Na60 . 2.085(7) yes
O3'C C3'C . 1.424(8) ?
O4'C C4'C . 1.451(7) ?
O4'C C1'C . 1.456(7) ?
O4'C Na3 . 2.547(6) yes
O5'C C5'C . 1.444(8) ?
O2C C2C . 1.232(8) ?
O2C Na4 . 2.385(5) yes
O2C Na3 . 2.679(6) yes
O4C C4C . 1.225(7) ?
N1C C2C . 1.373(8) ?
N1C C6C . 1.383(7) ?
N1C C1'C . 1.456(8) ?
N3C C2C . 1.363(8) ?
N3C C4C . 1.374(8) ?
N3C H3C . 0.8799 ?
C1'C C2'C . 1.523(9) ?
C1'C H1'C . 1.0000 ?
C2'C C3'C . 1.523(9) ?
C2'C H2'E . 0.9900 ?
C2'C H2'F . 0.9900 ?
C3'C C4'C . 1.509(9) ?
C3'C H3'C . 1.0000 ?
C4'C C5'C . 1.485(8) ?
C4'C H4'C . 1.0000 ?
C5'C H5'E . 0.9900 ?
C5'C H5'F . 0.9900 ?
C4C C5C . 1.460(9) ?
C5C C6C . 1.324(8) ?
C5C C7C . 1.511(8) ?
C6C H6C . 0.9500 ?
C7C H7G . 0.9800 ?
C7C H7H . 0.9800 ?
C7C H7I . 0.9800 ?
P1D O3'D . 1.613(4) yes
P1D O5'D . 1.579(5) yes
P1D O3D . 1.484(5) yes
P1D O5D . 1.469(5) yes
O3'D C3'D . 1.432(7) ?
O4'D C4'D . 1.425(7) ?
O4'D C1'D . 1.436(7) ?
O5'D C5'D . 1.436(7) ?
O2D C2D . 1.214(7) ?
O4D C4D . 1.220(7) ?
O4D Na4 . 2.393(5) yes
N1D C2D . 1.402(8) ?
N1D C6D . 1.405(8) ?
N1D C1'D . 1.464(8) ?
N3D C2D . 1.383(8) ?
N3D C4D . 1.388(8) ?
N3D H3D . 0.8800 ?
C1'D C2'D . 1.525(8) ?
C1'D H1'D . 1.0000 ?
C2'D C3'D . 1.516(8) ?
C2'D H2'G . 0.9900 ?
C2'D H2'H . 0.9900 ?
C3'D C4'D . 1.515(8) ?
C3'D H3'D . 1.0000 ?
C4'D C5'D . 1.476(8) ?
C4'D H4'D . 1.0000 ?
C5'D H5'G . 0.9900 ?
C5'D H5'H . 0.9900 ?
C4D C5D . 1.426(8) ?
C5D C6D . 1.315(8) ?
C5D C7D . 1.502(8) ?
C6D H6D . 0.9500 ?
C7D H7J . 0.9800 ?
C7D H7K . 0.9800 ?
C7D H7L . 0.9800 ?
P1E O3'E . 1.605(4) yes
P1E O5'E . 1.610(4) yes
P1E O3E . 1.500(4) yes
P1E O5E . 1.477(5) yes
O3'E C3'E . 1.454(6) ?
O4'E C4'E . 1.416(8) ?
O4'E C1'E . 1.428(7) ?
O5'E C5'E . 1.458(7) ?
O5'E Na5 . 2.690(7) yes
O2E C2E . 1.233(8) ?
O4E C4E . 1.239(9) ?
O4E Na80 4_546 2.198(13) ?
N1E C6E . 1.365(8) ?
N1E C2E . 1.401(8) ?
N1E C1'E . 1.450(8) ?
N3E C2E . 1.361(9) ?
N3E C4E . 1.403(9) ?
N3E H3E . 0.8801 ?
C1'E C2'E . 1.533(8) ?
C1'E H1'E . 1.0000 ?
C2'E C3'E . 1.494(8) ?
C2'E H2'I . 0.9900 ?
C2'E H2'J . 0.9900 ?
C3'E C4'E . 1.533(8) ?
C3'E H3'E . 1.0000 ?
C4'E C5'E . 1.469(8) ?
C4'E H4'E . 1.0000 ?
C5'E Na5 . 3.048(9) ?
C5'E H5'I . 0.9900 ?
C5'E H5'J . 0.9900 ?
C4E C5E . 1.443(9) ?
C5E C6E . 1.320(9) ?
C5E C7E . 1.482(9) ?
C6E H6E . 0.9500 ?
C7E H7M . 0.9800 ?
C7E H7N . 0.9800 ?
C7E H7O . 0.9800 ?
P1F O3'F . 1.623(4) yes
P1F O5'F . 1.601(4) yes
P1F O3F . 1.483(5) yes
P1F O5F . 1.496(5) yes
P1F Na9 2_657 3.186(6) ?
O3F Na9 2_657 2.388(8) ?
O5F Na91 2_657 2.501(10) ?
O5F Na90 2_657 2.724(18) ?
O3'F C3'F . 1.433(7) ?
O3'F Na8 . 2.598(10) yes
O4'F C4'F . 1.422(6) ?
O4'F C1'F . 1.452(7) ?
O5'F C5'F . 1.440(7) ?
O2F C2F . 1.221(7) ?
O4F C4F . 1.227(7) ?
N1F C2F . 1.381(8) ?
N1F C6F . 1.401(8) ?
N1F C1'F . 1.468(8) ?
N3F C2F . 1.363(8) ?
N3F C4F . 1.393(8) ?
N3F H3F . 0.8801 ?
C1'F C2'F . 1.533(9) ?
C1'F H1'F . 1.0000 ?
C2'F C3'F . 1.520(8) ?
C2'F H2'K . 0.9900 ?
C2'F H2'L . 0.9900 ?
C3'F C4'F . 1.512(8) ?
C3'F H3'F . 1.0000 ?
C4'F C5'F . 1.475(7) ?
C4'F H4'F . 1.0000 ?
C5'F H5'K . 0.9900 ?
C5'F H5'L . 0.9900 ?
C4F C5F . 1.437(8) ?
C5F C6F . 1.327(8) ?
C5F C7F . 1.493(8) ?
C6F H6F . 0.9500 ?
C7F H7P . 0.9800 ?
C7F H7Q . 0.9800 ?
C7F H7R . 0.9800 ?
P1G O3'G . 1.616(5) yes
P1G O5'G . 1.603(4) yes
P1G O3G . 1.489(4) yes
P1G O5G . 1.483(5) yes
O3'G C3'G . 1.431(7) ?
O4'G C1'G . 1.418(7) ?
O4'G C4'G . 1.440(8) ?
O5'G C5'G . 1.442(7) ?
O2G C2G . 1.229(8) ?
O2G Na81 . 2.363(10) yes
O2G Na9 . 2.437(9) yes
O2G Na80 . 2.734(12) yes
O4G C4G . 1.236(7) ?
N1G C6G . 1.380(7) ?
N1G C2G . 1.388(8) ?
N1G C1'G . 1.462(8) ?
N3G C2G . 1.351(8) ?
N3G C4G . 1.379(8) ?
N3G H3G . 0.8798 ?
C1'G C2'G . 1.546(9) ?
C1'G H1'G . 1.0000 ?
C2'G C3'G . 1.510(9) ?
C2'G H2'M . 0.9900 ?
C2'G H2'N . 0.9900 ?
C3'G C4'G . 1.487(8) ?
C3'G H3'G . 1.0000 ?
C4'G C5'G . 1.502(9) ?
C4'G H4'G . 1.0000 ?
C5'G H5'M . 0.9900 ?
C5'G H5'N . 0.9900 ?
C4G C5G . 1.443(9) ?
C5G C6G . 1.338(8) ?
C5G C7G . 1.484(8) ?
C6G H6G . 0.9500 ?
C7G H7S . 0.9800 ?
C7G H7T . 0.9800 ?
C7G H7U . 0.9800 ?
P1H O3'H . 1.611(4) yes
P1H O5'H . 1.601(4) yes
P1H O3H . 1.486(4) yes
P1H O5H . 1.474(4) yes
O3'H C3'H . 1.428(5) ?
O4'H C4'H . 1.430(5) ?
O4'H C1'H . 1.448(5) ?
O5'H C5'H . 1.449(5) ?
O2H C2H . 1.238(5) ?
O4H C4H . 1.222(5) ?
N1H C2H . 1.371(6) ?
N1H C6H . 1.394(5) ?
N1H C1'H . 1.466(5) ?
N3H C2H . 1.374(6) ?
N3H C4H . 1.377(6) ?
N3H H3H . 0.8801 ?
C1'H C2'H . 1.533(6) ?
C1'H H1'H . 1.0000 ?
C2'H C3'H . 1.520(6) ?
C2'H H2'O . 0.9900 ?
C2'H H2'P . 0.9900 ?
C3'H C4'H . 1.506(6) ?
C3'H H3'H . 1.0000 ?
C4'H C5'H . 1.486(7) ?
C4'H H4'H . 1.0000 ?
C5'H H5'O . 0.9900 ?
C5'H H5'P . 0.9900 ?
C4H C5H . 1.461(6) ?
C5H C6H . 1.331(6) ?
C5H C7H . 1.501(6) ?
C6H H6H . 0.9500 ?
C7H H7V . 0.9800 ?
C7H H7X . 0.9800 ?
C7H H7Y . 0.9800 ?
P1I O5I . 1.475(4) ?
P1I O3I . 1.487(4) ?
P1I O5'I . 1.599(4) ?
P1I O3'I . 1.612(4) ?
O3'I C3'I . 1.428(5) ?
O4'I C4'I . 1.431(5) ?
O4'I C1'I . 1.444(6) ?
O5'I C5'I . 1.447(6) ?
O2I C2I . 1.237(6) ?
O4I C4I . 1.222(6) ?
N1I C2I . 1.372(6) ?
N1I C6I . 1.396(6) ?
N1I C1'I . 1.469(6) ?
N3I C2I . 1.374(6) ?
N3I C4I . 1.378(6) ?
N3I H3I . 0.8916 ?
C1'I C2'I . 1.532(6) ?
C1'I H1'I . 1.0000 ?
C2'I C3'I . 1.520(6) ?
C2'I H2'Q . 0.9900 ?
C2'I H2'R . 0.9900 ?
C3'I C4'I . 1.506(6) ?
C3'I H3'I . 1.0000 ?
C4'I C5'I . 1.488(7) ?
C4'I H4'I . 1.0000 ?
C5'I H5'Q . 0.9900 ?
C5'I H5'R . 0.9900 ?
C4I C5I . 1.462(7) ?
C5I C6I . 1.333(6) ?
C5I C7I . 1.501(6) ?
C6I H6I . 0.9500 ?
C7I H71 . 0.9800 ?
C7I H72 . 0.9800 ?
C7I H73 . 0.9800 ?
Na1 O1W 2_657 2.402(4) yes
Na1 O1W . 2.402(4) yes
Na1 O2W 2_657 2.570(5) yes
Na1 O2W . 2.570(5) yes
Na1 O3W . 2.633(7) yes
Na1 O3W 2_657 2.633(7) yes
Na1 O3X 2_657 2.48(2) yes
Na1 O3X . 2.48(2) yes
Na1 O30X 1_545 2.82(2) yes
Na1 O30X 2_647 2.82(2) yes
Na2 O1W . 2.398(6) yes
Na2 O2W . 2.330(5) yes
Na2 O3W . 2.410(8) yes
Na2 O4W . 2.342(6) yes
Na2 O5W . 2.707(7) yes
Na20 O1W . 2.785(14) yes
Na20 O2W . 2.758(14) yes
Na20 O3X . 2.46(3) yes
Na20 O4X . 2.47(3) yes
Na20 O6X . 2.43(3) yes
Na3 O5W . 2.321(5) yes
Na3 O7W . 2.647(6) yes
Na3 O7X . 2.42(4) yes
Na3 O8W . 2.306(5) yes
Na4 O8W . 2.386(5) yes
Na4 O9W . 2.316(5) yes
Na4 O10W . 2.349(5) yes
Na4 O11W . 2.344(4) yes
Na5 O5D 4_546 2.625(6) yes
Na5 O11W . 2.431(6) yes
Na5 O12W . 2.390(13) yes
Na5 O13W . 2.459(11) yes
Na5 O14W . 2.354(10) yes
Na6 O19W . 2.306(18) yes
Na6 O15W . 2.345(10) yes
Na6 O16W . 2.406(15) yes
Na6 O17W . 2.370(8) yes
Na6 O18W . 2.423(10) yes
Na60 O2B 2_656 2.904(8) yes
Na60 O17w 2_656 2.331(9) yes
Na60 O18w 2_656 2.373(10) yes
Na60 O16X . 2.533(10) yes
Na60 O19X . 2.397(14) yes
Na7 O16W . 2.422(14) yes
Na7 O20W . 2.335(14) yes
Na7 O21W . 2.365(12) yes
Na7 O22W . 2.451(14) yes
Na7 O16x . 2.451(10) yes
Na7 O19x . 2.378(14) yes
Na7 O19W . 2.146(18) yes
Na7 O20X . 2.513(17) yes
Na7 O21X . 2.63(2) yes
Na7 O22X . 2.34(3) yes
Na7 O23X . 2.51(2) yes
Na7 O24X . 2.63(2) yes
Na70 o19W . 2.74(2) yes
Na70 o20Y . 2.40(2) yes
Na70 o21Y . 2.57(2) yes
Na70 o22Y . 2.358(18) yes
Na70 o23Y . 2.48(2) yes
Na70 o24Y . 2.429(15) yes
Na70 O21X . 1.87(2) ?
Na70 O16X . 1.888(15) ?
Na70 O20X . 1.92(2) ?
Na70 O23X . 2.60(2) ?
Na70 O19X . 2.864(18) ?
Na70 O22X . 2.86(3) ?
Na8 O21W . 2.212(15) yes
Na8 O22W . 2.492(16) yes
Na8 O25W . 2.61(2) yes
Na8 O26W . 2.174(14) yes
Na8 O27W . 2.303(17) yes
Na8 O29W 2_657 2.899(15) ?
Na80 O4E 4_556 2.198(13) yes
Na80 O20X . 2.44(2) yes
Na80 O21X . 2.44(2) yes
Na80 O25X . 2.43(2) yes
Na80 O26X . 2.40(3) yes
Na81 O20Y . 2.17(2) yes
Na81 O21Y . 2.322(19) yes
Na81 O22Y . 2.507(17) yes
Na81 O25Y . 2.66(2) yes
Na81 O26Y . 2.27(2) yes
Na9 O3F 2_657 2.388(8) yes
Na9 o26x . 2.79(3) yes
Na9 O28W . 2.361(17) yes
Na9 O29W . 2.331(14) yes
Na9 O30W . 2.311(12) yes
Na9 O31W . 2.30(3) yes
Na9 O27W 2_657 2.600(17) ?
Na90 O5F 2_657 2.724(18) yes
Na90 O29W 2_657 2.43(2) yes
Na90 O25X . 2.81(3) yes
Na90 O28X . 2.58(4) yes
Na90 O29X . 2.46(3) yes
Na90 O30X . 2.39(3) yes
Na90 O26X . 2.76(3) ?
Na91 O5F 2_657 2.501(10) yes
Na91 O25Y . 2.54(2) yes
Na91 O28Y . 2.95(3) yes
Na91 O27W 2_657 2.562(19) yes
Na91 O28W 2_657 2.515(17) yes
Na91 O29W 2_657 2.407(16) yes
Na1 Na2 . 3.338(3) yes
Na1 Na2 2_657 3.338(3) yes
Na1 Na20 . 3.254(11) yes
Na1 Na20 2_657 3.254(11) yes
Na3 Na4 . 3.467(4) yes
Na5 Na6 1_545 5.001(7) yes
Na5 Na6 2_646 4.031(7) yes
Na6 Na6 2_656 3.154(9) yes
Na6 Na7 . 3.320(6) yes
Na6 Na70 . 4.094(13) yes
Na60 Na6 2_656 3.182(7) yes
Na60 Na7 . 3.470(6) yes
Na60 Na70 . 3.650(12) yes
Na60 Na60 2_656 3.815(10) yes
Na7 Na8 . 3.521(9) yes
Na7 Na80 . 3.653(11) yes
Na7 Na81 . 3.899(10) yes
Na70 Na8 . 3.724(14) yes
Na70 Na80 . 2.699(16) yes
Na70 Na81 . 3.091(15) yes
Na8 Na90 . 4.44(2) yes
Na80 Na90 . 4.01(2) yes
Na81 Na90 . 3.57(2) yes
Na81 Na91 . 4.263(14) yes
Na90 Na90 2_657 2.61(4) ?
Na91 Na91 2_657 1.480(18) ?
O1W H1W . 0.8401 ?
O1W H2W . 0.8404 ?
O2W H3W . 0.8398 ?
O2W H4W . 0.8404 ?
O3W H5W . 0.8406 ?
O3W H6W . 0.8410 ?
O4W H7W . 0.8399 ?
O4W H8W . 0.8399 ?
O5W H9W . 0.8400 ?
O5W H10W . 0.8401 ?
O7W H13W . 0.8401 ?
O7W H14W . 0.8397 ?
O8W H15W . 0.8399 ?
O8W H16W . 0.8399 ?
O9W H17W . 0.8403 ?
O9W H18W . 0.8398 ?
O10W H19W . 0.8406 ?
O10W H20W . 0.8406 ?
O11W H21W . 0.8401 ?
O11W H21X . 0.8415 ?
O11W H22W . 0.8402 ?
O16W O17W 2_656 1.347(13) ?
O17W O16W 2_656 1.347(14) ?
O17W Na6 2_656 1.820(9) ?
O18W Na6 2_656 2.349(10) ?
O27W O29W 2_657 0.975(17) ?
O27W Na9 2_657 2.600(17) ?
O29W O27W 2_657 0.975(17) ?
O29W Na8 2_657 2.899(15) ?
O16X O23X . 1.58(2) ?
O30X Na1 1_565 2.82(2) ?
OW1 HW1 . 0.8404 ?
OW1 HW2 . 0.8399 ?
OW2 HW3 . 0.8401 ?
OW2 HW4 . 0.8402 ?
OW3 OW30 . 1.339(16) ?
OW30 OW3 2_657 1.339(16) ?
OW8 OW80 . 1.42(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3A H3A O3E 2_656 0.88 1.97 2.814(6) 161.1
N3B H3B O3D 3 0.88 1.91 2.767(7) 164.5
N3C H3C O3H 1_545 0.88 2.04 2.904(8) 165.3
N3C H3C O3I 1_545 0.88 1.62 2.489(15) 171.0
N3D H3D O3B 2_656 0.88 1.97 2.811(6) 159.2
N3E H3E O3C 4_546 0.88 1.81 2.688(7) 172.2
N3F H3F O3G 3 0.88 1.91 2.733(7) 154.5
N3G H3G O3F 2_657 0.88 1.97 2.847(7) 174.7
N3H H3H O3A 3_455 0.88 1.83 2.666(7) 157.9
O1W H1W O5'I 1_545 0.84 2.16 2.956(9) 158.9
O1W H2W O5G . 0.84 1.98 2.815(7) 173.9
O2W H3W O5G . 0.84 2.02 2.801(6) 154.8
O2W H4W O3G 2_657 0.84 2.13 2.874(6) 147.2
O3W H5W O4F 4_647 0.84 2.05 2.779(7) 145.4
O3W H6W O5F 1_545 0.84 2.09 2.881(8) 155.6
O4W H7W O25W 1_545 0.84 2.13 2.963(19) 169.2
O4W H8W O3E 2_656 0.84 2.18 2.976(7) 158.7
O5W H9W O5G . 0.84 1.94 2.749(6) 162.2
O5W H10W O4'A . 0.84 2.12 2.844(6) 144.9
O7W H13W O3H 1_545 0.84 2.16 2.931(8) 153.1
O7W H14W O1W . 0.84 2.12 2.814(7) 139.9
O8W H15W O13W 2_656 0.84 2.51 3.239(12) 146.1
O8W H16W OW1 . 0.84 1.91 2.739(6) 166.8
O9W H17W O3H 1_545 0.84 2.08 2.893(6) 162.4
O9W H17W O3I 1_545 0.84 2.05 2.884(15) 175.6
O9W H18W O5D 4_546 0.84 2.04 2.850(6) 162.1
O10W H19W O3B 2_656 0.84 2.07 2.863(6) 156.9
O10W H20W O5B . 0.84 2.15 2.864(6) 143.4
O11W H21W O11W 2_656 0.84 1.94 2.758(8) 163.8
O11W H22W OW1 2_656 0.84 1.95 2.787(5) 173.7
OW1 HW1 O3B . 0.84 2.08 2.841(6) 150.6
OW1 HW2 O3E 2_656 0.84 1.97 2.804(6) 169.4
OW2 HW3 O21Y . 0.84 2.41 2.998(18) 127.2
OW2 HW3 OW7 . 0.84 2.03 2.782(14) 149.6
OW2 HW4 O5'C . 0.84 2.23 2.825(7) 127.5
C2'A H2'B O4'F 4_647 0.99 2.55 3.473(7) 154.7
C2'B H2'D O3'C 2_656 0.99 2.62 3.558(7) 157.6
C5'B H5'D O2H 3_545 0.99 2.59 3.414(17) 140.1
C7B H7D O4'D 2_656 0.98 2.57 3.261(7) 127.7
C1'C H1'C O10W . 1.00 2.38 3.233(8) 142.8
C2'C H2'E O4'D . 0.99 2.54 3.446(8) 151.9
C3'C H3'C O2E 4_556 1.00 2.58 3.464(8) 147.2
C6C H6C O2E 4_556 0.95 2.63 3.537(9) 160.3
C2'D H2'H O4E . 0.99 2.58 3.307(9) 130.2
C3'D H3'D O4B 3_445 1.00 2.60 3.540(8) 157.5
C6D H6D O4B 3_445 0.95 2.48 3.384(7) 158.1
C7D H7L O4'E . 0.98 2.51 3.468(8) 166.6
C2'E H2'I O2F 2_646 0.99 2.34 3.295(8) 160.8
C3'E H3'E O4A 2_656 1.00 2.52 3.477(8) 161.2
C5'E H5'I O4D . 0.99 2.56 3.365(9) 138.7
C5'E H5'J O5'D 4_546 0.99 2.55 3.303(8) 132.8
C6E H6E O4A 2_656 0.95 2.38 3.300(8) 161.9
C2'F H2'L O4I 3_545 0.99 2.47 3.24(3) 135.0
C3'F H3'F O4G 2_657 1.00 2.48 3.411(8) 155.6
C5'F H5'L O2H 2_657 0.99 2.66 3.398(13) 131.1
C5'F H5'L O2I 2_657 0.99 2.40 3.13(4) 129.7
C6F H6F O4G 2_657 0.95 2.44 3.330(8) 156.6
C1'G H1'G OW7 . 1.00 2.48 3.350(14) 145.3
C2'G H2'M O5'A . 0.99 2.60 3.489(7) 149.9
C2'G H2'N O5A 2_657 0.99 2.50 3.417(7) 154.5
C5'G H5'M O2F 3_445 0.99 2.60 3.590(8) 177.3
C5'G H5'N O2E 4_556 0.99 2.45 3.285(8) 141.4
C3'H H3'H O4C 1_565 1.00 2.42 3.367(8) 158.3
C5'H H5'P O4F 3_455 0.99 2.53 3.203(7) 125.2
C6H H6H O4C 1_565 0.95 2.39 3.315(8) 166.1
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5A P1A O3'A C3'A . . 168.1(3) yes
O3A P1A O3'A C3'A . . -60.6(4) yes
O5'A P1A O3'A C3'A . . 54.0(3) yes
O5A P1A O5'A C5'A . . -169.5(4) yes
O3A P1A O5'A C5'A . . 60.1(4) yes
O3'A P1A O5'A C5'A . . -55.2(4) yes
C4'A O4'A C1'A N1A . . -140.7(4) ?
C4'A O4'A C1'A C2'A . . -15.8(5) ?
C2A N1A C1'A O4'A . . -79.1(5) yes
C6A N1A C1'A O4'A . . 90.2(5) ?
C2A N1A C1'A C2'A . . 161.3(5) ?
C6A N1A C1'A C2'A . . -29.3(6) ?
O4'A C1'A C2'A C3'A . . -13.5(5) ?
N1A C1'A C2'A C3'A . . 105.5(5) ?
P1A O3'A C3'A C4'A . . -62.3(5) yes
P1A O3'A C3'A C2'A . . -178.0(4) yes
C1'A C2'A C3'A O3'A . . 157.0(4) ?
C1'A C2'A C3'A C4'A . . 36.0(5) ?
C1'A O4'A C4'A C5'A . . 160.5(4) ?
C1'A O4'A C4'A C3'A . . 39.0(5) ?
O3'A C3'A C4'A O4'A . . -172.0(4) ?
C2'A C3'A C4'A O4'A . . -47.1(5) ?
O3'A C3'A C4'A C5'A . . 65.0(6) ?
C2'A C3'A C4'A C5'A . . -170.1(4) ?
P1A O5'A C5'A C4'A . . 57.9(5) yes
O4'A C4'A C5'A O5'A . . -173.9(4) yes
C3'A C4'A C5'A O5'A . . -58.2(5) yes
Na2 O2A C2A N1A . . 65.2(11) ?
Na2 O2A C2A N3A . . -116.3(8) ?
C6A N1A C2A O2A . . -174.5(5) ?
C1'A N1A C2A O2A . . -5.0(8) ?
C6A N1A C2A N3A . . 6.9(8) ?
C1'A N1A C2A N3A . . 176.4(5) ?
C4A N3A C2A O2A . . 178.2(6) ?
C4A N3A C2A N1A . . -3.2(9) ?
C2A N3A C4A O4A . . -179.0(6) ?
C2A N3A C4A C5A . . -1.8(9) ?
O4A C4A C5A C6A . . -179.7(6) ?
N3A C4A C5A C6A . . 3.1(8) ?
O4A C4A C5A C7A . . 1.9(10) ?
N3A C4A C5A C7A . . -175.3(5) ?
C4A C5A C6A N1A . . 0.5(9) ?
C7A C5A C6A N1A . . 178.8(5) ?
C2A N1A C6A C5A . . -5.8(8) ?
C1'A N1A C6A C5A . . -174.8(5) ?
O3B P1B O5B Na3 . . 94.3(7) ?
O5'B P1B O5B Na3 . . -31.1(8) ?
O3'B P1B O5B Na3 . . -141.5(7) ?
O5B P1B O3'B C3'B . . 163.8(4) yes
O3B P1B O3'B C3'B . . -66.5(4) yes
O5'B P1B O3'B C3'B . . 50.4(4) yes
O5B P1B O5'B C5'B . . -164.9(4) yes
O3B P1B O5'B C5'B . . 64.5(5) yes
O3'B P1B O5'B C5'B . . -52.1(4) yes
C4'B O4'B C1'B N1B . . -148.5(5) ?
C4'B O4'B C1'B C2'B . . -22.8(6) ?
C2B N1B C1'B O4'B . . -133.3(5) yes
C6B N1B C1'B O4'B . . 49.7(7) ?
C2B N1B C1'B C2'B . . 107.9(7) ?
C6B N1B C1'B C2'B . . -69.0(7) ?
O4'B C1'B C2'B C3'B . . -6.5(6) ?
N1B C1'B C2'B C3'B . . 113.1(6) ?
P1B O3'B C3'B C2'B . . -173.0(4) yes
P1B O3'B C3'B C4'B . . -59.4(6) yes
C1'B C2'B C3'B O3'B . . 149.5(5) ?
C1'B C2'B C3'B C4'B . . 31.1(6) ?
C1'B O4'B C4'B C5'B . . 165.6(5) ?
C1'B O4'B C4'B C3'B . . 43.3(6) ?
O3'B C3'B C4'B O4'B . . -168.9(5) ?
C2'B C3'B C4'B O4'B . . -46.5(6) ?
O3'B C3'B C4'B C5'B . . 66.2(7) ?
C2'B C3'B C4'B C5'B . . -171.4(5) ?
P1B O5'B C5'B C4'B . . 59.1(6) yes
O4'B C4'B C5'B O5'B . . -179.4(4) yes
C3'B C4'B C5'B O5'B . . -62.3(6) yes
Na60 O2B C2B N1B 2_656 . -101.6(7) ?
Na60 O2B C2B N3B 2_656 . 80.7(7) ?
C6B N1B C2B O2B . . 177.5(6) ?
C1'B N1B C2B O2B . . 0.4(10) ?
C6B N1B C2B N3B . . -4.7(9) ?
C1'B N1B C2B N3B . . 178.3(5) ?
C4B N3B C2B O2B . . -175.5(6) ?
C4B N3B C2B N1B . . 6.6(9) ?
C2B N3B C4B O4B . . 177.1(6) ?
C2B N3B C4B C5B . . -5.3(9) ?
O4B C4B C5B C6B . . 179.6(6) ?
N3B C4B C5B C6B . . 2.1(8) ?
O4B C4B C5B C7B . . -1.6(9) ?
N3B C4B C5B C7B . . -179.0(5) ?
C4B C5B C6B N1B . . -0.9(9) ?
C7B C5B C6B N1B . . -179.7(5) ?
C2B N1B C6B C5B . . 2.3(9) ?
C1'B N1B C6B C5B . . 179.2(6) ?
O3C P1C O5C Na60 . . 5.3(11) ?
O3'C P1C O5C Na60 . . 131.7(9) ?
O5'C P1C O5C Na60 . . -118.0(9) ?
O5C P1C O3'C C3'C . . 161.8(4) yes
O3C P1C O3'C C3'C . . -65.8(5) yes
O5'C P1C O3'C C3'C . . 49.5(4) yes
Na60 P1C O3'C C3'C . . 174.9(4) ?
O5C P1C O5'C C5'C . . -162.2(4) yes
O3C P1C O5'C C5'C . . 67.6(5) yes
O3'C P1C O5'C C5'C . . -48.6(5) yes
Na60 P1C O5'C C5'C . . -177.1(4) ?
C4'C O4'C C1'C N1C . . -147.1(5) ?
Na3 O4'C C1'C N1C . . 72.5(5) ?
C4'C O4'C C1'C C2'C . . -20.5(6) ?
Na3 O4'C C1'C C2'C . . -160.9(4) ?
C2C N1C C1'C O4'C . . -79.5(7) yes
C6C N1C C1'C O4'C . . 86.9(7) ?
C2C N1C C1'C C2'C . . 160.0(6) ?
C6C N1C C1'C C2'C . . -33.6(8) ?
O4'C C1'C C2'C C3'C . . -8.6(6) ?
N1C C1'C C2'C C3'C . . 111.6(6) ?
P1C O3'C C3'C C4'C . . -62.7(6) yes
P1C O3'C C3'C C2'C . . -175.3(5) yes
C1'C C2'C C3'C O3'C . . 150.6(5) ?
C1'C C2'C C3'C C4'C . . 33.0(6) ?
C1'C O4'C C4'C C5'C . . 161.7(5) ?
Na3 O4'C C4'C C5'C . . -62.8(6) ?
C1'C O4'C C4'C C3'C . . 42.0(6) ?
Na3 O4'C C4'C C3'C . . 177.5(3) ?
O3'C C3'C C4'C O4'C . . -168.9(5) ?
C2'C C3'C C4'C O4'C . . -46.7(6) ?
O3'C C3'C C4'C C5'C . . 69.3(7) ?
C2'C C3'C C4'C C5'C . . -168.5(5) ?
P1C O5'C C5'C C4'C . . 55.8(6) yes
O4'C C4'C C5'C O5'C . . -177.2(5) yes
C3'C C4'C C5'C O5'C . . -62.3(7) yes
Na4 O2C C2C N3C . . 106.3(12) ?
Na3 O2C C2C N3C . . -112.6(6) ?
Na4 O2C C2C N1C . . -75.4(14) ?
Na3 O2C C2C N1C . . 65.8(8) ?
C4C N3C C2C O2C . . 172.2(7) ?
C4C N3C C2C N1C . . -6.2(10) ?
C6C N1C C2C O2C . . -168.2(6) ?
C1'C N1C C2C O2C . . -1.8(10) ?
C6C N1C C2C N3C . . 10.2(9) ?
C1'C N1C C2C N3C . . 176.6(5) ?
C2C N3C C4C O4C . . -179.2(7) ?
C2C N3C C4C C5C . . -0.1(10) ?
O4C C4C C5C C6C . . -178.1(7) ?
N3C C4C C5C C6C . . 2.7(10) ?
O4C C4C C5C C7C . . 3.3(11) ?
N3C C4C C5C C7C . . -175.8(6) ?
C4C C5C C6C N1C . . 1.2(10) ?
C7C C5C C6C N1C . . 179.7(6) ?
C2C N1C C6C C5C . . -8.2(10) ?
C1'C N1C C6C C5C . . -173.7(6) ?
O5D P1D O3'D C3'D . . 160.9(4) yes
O3D P1D O3'D C3'D . . -67.2(5) yes
O5'D P1D O3'D C3'D . . 48.6(5) yes
O5D P1D O5'D C5'D . . -164.1(5) yes
O3D P1D O5'D C5'D . . 65.6(5) yes
O3'D P1D O5'D C5'D . . -51.7(5) yes
C4'D O4'D C1'D N1D . . -149.9(5) ?
C4'D O4'D C1'D C2'D . . -25.6(6) ?
C2D N1D C1'D O4'D . . -94.8(6) yes
C6D N1D C1'D O4'D . . 80.5(6) ?
C2D N1D C1'D C2'D . . 145.5(5) ?
C6D N1D C1'D C2'D . . -39.2(8) ?
O4'D C1'D C2'D C3'D . . -4.3(7) ?
N1D C1'D C2'D C3'D . . 115.2(6) ?
P1D O3'D C3'D C4'D . . -59.2(6) yes
P1D O3'D C3'D C2'D . . -173.8(5) yes
C1'D C2'D C3'D O3'D . . 150.5(6) ?
C1'D C2'D C3'D C4'D . . 30.3(6) ?
C1'D O4'D C4'D C5'D . . 165.5(6) ?
C1'D O4'D C4'D C3'D . . 45.1(6) ?
O3'D C3'D C4'D O4'D . . -170.7(4) ?
C2'D C3'D C4'D O4'D . . -47.1(6) ?
O3'D C3'D C4'D C5'D . . 65.1(7) ?
C2'D C3'D C4'D C5'D . . -171.3(5) ?
P1D O5'D C5'D C4'D . . 59.0(7) yes
O4'D C4'D C5'D O5'D . . -175.4(5) yes
C3'D C4'D C5'D O5'D . . -60.0(7) yes
C4D N3D C2D O2D . . 177.5(6) ?
C4D N3D C2D N1D . . -2.9(8) ?
C6D N1D C2D O2D . . -177.1(6) ?
C1'D N1D C2D O2D . . -1.7(9) ?
C6D N1D C2D N3D . . 3.3(8) ?
C1'D N1D C2D N3D . . 178.7(5) ?
Na4 O4D C4D N3D . . 104.0(6) ?
Na4 O4D C4D C5D . . -76.3(8) ?
C2D N3D C4D O4D . . -178.4(6) ?
C2D N3D C4D C5D . . 1.8(9) ?
O4D C4D C5D C6D . . 179.2(6) ?
N3D C4D C5D C6D . . -1.1(9) ?
O4D C4D C5D C7D . . -1.3(10) ?
N3D C4D C5D C7D . . 178.4(5) ?
C4D C5D C6D N1D . . 1.8(9) ?
C7D C5D C6D N1D . . -177.7(5) ?
C2D N1D C6D C5D . . -3.1(9) ?
C1'D N1D C6D C5D . . -178.2(6) ?
O5E P1E O3'E C3'E . . 162.6(4) yes
O3E P1E O3'E C3'E . . -66.6(4) yes
O5'E P1E O3'E C3'E . . 49.5(4) yes
O5E P1E O5'E C5'E . . -162.5(5) yes
O3E P1E O5'E C5'E . . 67.7(5) yes
O3'E P1E O5'E C5'E . . -48.8(5) yes
O5E P1E O5'E Na5 . . 47.7(6) ?
O3E P1E O5'E Na5 . . -82.1(6) ?
O3'E P1E O5'E Na5 . . 161.5(5) ?
C4'E O4'E C1'E N1E . . -150.7(5) ?
C4'E O4'E C1'E C2'E . . -24.6(7) ?
C6E N1E C1'E O4'E . . 77.6(7) ?
C2E N1E C1'E O4'E . . -99.7(6) yes
C6E N1E C1'E C2'E . . -43.0(8) ?
C2E N1E C1'E C2'E . . 139.7(6) ?
O4'E C1'E C2'E C3'E . . -4.0(7) ?
N1E C1'E C2'E C3'E . . 116.5(6) ?
P1E O3'E C3'E C2'E . . -177.1(4) yes
P1E O3'E C3'E C4'E . . -61.2(5) yes
C1'E C2'E C3'E O3'E . . 147.6(5) ?
C1'E C2'E C3'E C4'E . . 28.4(7) ?
C1'E O4'E C4'E C5'E . . 162.9(6) ?
C1'E O4'E C4'E C3'E . . 42.0(7) ?
O3'E C3'E C4'E O4'E . . -169.0(5) ?
C2'E C3'E C4'E O4'E . . -44.0(6) ?
O3'E C3'E C4'E C5'E . . 67.5(7) ?
C2'E C3'E C4'E C5'E . . -167.5(6) ?
P1E O5'E C5'E C4'E . . 55.4(7) yes
Na5 O5'E C5'E C4'E . . -140.6(5) ?
P1E O5'E C5'E Na5 . . -164.0(4) ?
O4'E C4'E C5'E O5'E . . -175.8(5) yes
C3'E C4'E C5'E O5'E . . -60.8(8) yes
O4'E C4'E C5'E Na5 . . 119.7(7) ?
C3'E C4'E C5'E Na5 . . -125.4(6) ?
C4E N3E C2E O2E . . -177.3(7) ?
C4E N3E C2E N1E . . 2.3(10) ?
C6E N1E C2E O2E . . -176.1(6) ?
C1'E N1E C2E O2E . . 1.2(9) ?
C6E N1E C2E N3E . . 4.2(9) ?
C1'E N1E C2E N3E . . -178.5(5) ?
Na80 O4E C4E N3E 4_546 . -124.3(8) ?
Na80 O4E C4E C5E 4_546 . 57.0(12) ?
C2E N3E C4E O4E . . 174.2(7) ?
C2E N3E C4E C5E . . -6.9(10) ?
O4E C4E C5E C6E . . -176.2(8) ?
N3E C4E C5E C6E . . 5.0(10) ?
O4E C4E C5E C7E . . 2.7(12) ?
N3E C4E C5E C7E . . -176.1(6) ?
C4E C5E C6E N1E . . 1.0(10) ?
C7E C5E C6E N1E . . -177.9(6) ?
C2E N1E C6E C5E . . -6.0(10) ?
C1'E N1E C6E C5E . . 176.8(6) ?
O5F P1F O3F Na9 . 2_657 7.6(4) ?
O5'F P1F O3F Na9 . 2_657 131.2(3) ?
O3'F P1F O3F Na9 . 2_657 -114.7(3) ?
O3F P1F O5F Na91 . 2_657 -23.0(5) ?
O5'F P1F O5F Na91 . 2_657 -148.3(4) ?
O3'F P1F O5F Na91 . 2_657 101.4(4) ?
Na9 P1F O5F Na91 2_657 2_657 -17.4(4) ?
O3F P1F O5F Na90 . 2_657 -7.1(6) ?
O5'F P1F O5F Na90 . 2_657 -132.3(5) ?
O3'F P1F O5F Na90 . 2_657 117.4(5) ?
Na9 P1F O5F Na90 2_657 2_657 -1.5(5) ?
O3F P1F O3'F C3'F . . -69.6(5) yes
O5F P1F O3'F C3'F . . 160.7(4) yes
O5'F P1F O3'F C3'F . . 48.4(5) yes
Na9 P1F O3'F C3'F 2_657 . -118.7(4) ?
O3F P1F O3'F Na8 . . 81.5(4) ?
O5F P1F O3'F Na8 . . -48.2(4) ?
O5'F P1F O3'F Na8 . . -160.5(3) ?
Na9 P1F O3'F Na8 2_657 . 32.3(4) ?
O3F P1F O5'F C5'F . . 71.2(4) yes
O5F P1F O5'F C5'F . . -158.4(4) yes
O3'F P1F O5'F C5'F . . -46.8(5) yes
Na9 P1F O5'F C5'F 2_657 . 118.1(4) ?
C4'F O4'F C1'F N1F . . -150.9(5) ?
C4'F O4'F C1'F C2'F . . -24.9(6) ?
C2F N1F C1'F O4'F . . -86.7(6) yes
C6F N1F C1'F O4'F . . 81.1(7) ?
C2F N1F C1'F C2'F . . 153.3(5) ?
C6F N1F C1'F C2'F . . -39.0(8) ?
O4'F C1'F C2'F C3'F . . -3.8(7) ?
N1F C1'F C2'F C3'F . . 115.6(6) ?
P1F O3'F C3'F C4'F . . -61.3(5) yes
Na8 O3'F C3'F C4'F . . 151.4(4) ?
P1F O3'F C3'F C2'F . . -175.5(5) yes
Na8 O3'F C3'F C2'F . . 37.2(8) ?
C1'F C2'F C3'F O3'F . . 147.2(5) ?
C1'F C2'F C3'F C4'F . . 29.0(6) ?
C1'F O4'F C4'F C5'F . . 164.1(5) ?
C1'F O4'F C4'F C3'F . . 43.8(6) ?
O3'F C3'F C4'F O4'F . . -169.0(4) ?
C2'F C3'F C4'F O4'F . . -45.7(6) ?
O3'F C3'F C4'F C5'F . . 68.4(6) ?
C2'F C3'F C4'F C5'F . . -168.3(5) ?
P1F O5'F C5'F C4'F . . 54.6(6) yes
O4'F C4'F C5'F O5'F . . -177.0(5) yes
C3'F C4'F C5'F O5'F . . -61.6(6) yes
C4F N3F C2F O2F . . 175.5(6) ?
C4F N3F C2F N1F . . -3.4(9) ?
C6F N1F C2F O2F . . -174.6(6) ?
C1'F N1F C2F O2F . . -6.7(9) ?
C6F N1F C2F N3F . . 4.2(8) ?
C1'F N1F C2F N3F . . 172.2(5) ?
C2F N3F C4F O4F . . -175.3(6) ?
C2F N3F C4F C5F . . 1.5(9) ?
O4F C4F C5F C6F . . 176.1(6) ?
N3F C4F C5F C6F . . -0.4(8) ?
O4F C4F C5F C7F . . -5.1(10) ?
N3F C4F C5F C7F . . 178.4(5) ?
C4F C5F C6F N1F . . 1.6(9) ?
C7F C5F C6F N1F . . -177.1(5) ?
C2F N1F C6F C5F . . -3.7(9) ?
C1'F N1F C6F C5F . . -171.0(6) ?
O5G P1G O3'G C3'G . . 164.2(4) yes
O3G P1G O3'G C3'G . . -65.4(4) yes
O5'G P1G O3'G C3'G . . 51.9(4) yes
O5G P1G O5'G C5'G . . -166.0(4) yes
O3G P1G O5'G C5'G . . 64.8(5) yes
O3'G P1G O5'G C5'G . . -52.6(5) yes
C4'G O4'G C1'G N1G . . -139.8(5) ?
C4'G O4'G C1'G C2'G . . -16.1(6) ?
C6G N1G C1'G O4'G . . 48.4(7) ?
C2G N1G C1'G O4'G . . -131.5(6) yes
C6G N1G C1'G C2'G . . -70.9(8) ?
C2G N1G C1'G C2'G . . 109.2(7) ?
O4'G C1'G C2'G C3'G . . -11.8(6) ?
N1G C1'G C2'G C3'G . . 107.1(6) ?
P1G O3'G C3'G C4'G . . -62.8(6) yes
P1G O3'G C3'G C2'G . . -177.5(4) yes
C1'G C2'G C3'G O3'G . . 153.5(5) ?
C1'G C2'G C3'G C4'G . . 34.0(6) ?
C1'G O4'G C4'G C3'G . . 38.3(6) ?
C1'G O4'G C4'G C5'G . . 159.7(5) ?
O3'G C3'G C4'G O4'G . . -167.9(5) ?
C2'G C3'G C4'G O4'G . . -45.2(6) ?
O3'G C3'G C4'G C5'G . . 67.9(7) ?
C2'G C3'G C4'G C5'G . . -169.4(5) ?
P1G O5'G C5'G C4'G . . 56.9(6) yes
O4'G C4'G C5'G O5'G . . -177.4(5) yes
C3'G C4'G C5'G O5'G . . -60.7(7) yes
Na81 O2G C2G N3G . . -141.9(12) ?
Na9 O2G C2G N3G . . 0.8(11) ?
Na80 O2G C2G N3G . . -105.0(9) ?
Na81 O2G C2G N1G . . 39.9(18) ?
Na9 O2G C2G N1G . . -177.4(5) ?
Na80 O2G C2G N1G . . 76.8(10) ?
C4G N3G C2G O2G . . -177.6(6) ?
C4G N3G C2G N1G . . 0.6(10) ?
C6G N1G C2G O2G . . 177.4(6) ?
C1'G N1G C2G O2G . . -2.6(10) ?
C6G N1G C2G N3G . . -0.8(9) ?
C1'G N1G C2G N3G . . 179.1(5) ?
C2G N3G C4G O4G . . -179.4(6) ?
C2G N3G C4G C5G . . 0.4(9) ?
O4G C4G C5G C6G . . 178.7(6) ?
N3G C4G C5G C6G . . -1.1(9) ?
O4G C4G C5G C7G . . -1.6(10) ?
N3G C4G C5G C7G . . 178.7(5) ?
C4G C5G C6G N1G . . 0.9(9) ?
C7G C5G C6G N1G . . -178.8(6) ?
C2G N1G C6G C5G . . 0.1(9) ?
C1'G N1G C6G C5G . . -179.8(6) ?
O5H P1H O3'H C3'H . . 159.5(4) yes
O3H P1H O3'H C3'H . . -70.0(4) yes
O5'H P1H O3'H C3'H . . 46.9(4) yes
O5H P1H O5'H C5'H . . -161.9(5) yes
O3H P1H O5'H C5'H . . 69.1(5) yes
O3'H P1H O5'H C5'H . . -48.1(5) yes
C4'H O4'H C1'H N1H . . -156.4(4) ?
C4'H O4'H C1'H C2'H . . -31.4(6) ?
C2H N1H C1'H O4'H . . -126.3(7) yes
C6H N1H C1'H O4'H . . 50.4(8) ?
C2H N1H C1'H C2'H . . 115.1(8) ?
C6H N1H C1'H C2'H . . -68.2(8) ?
O4'H C1'H C2'H C3'H . . 4.8(6) ?
N1H C1'H C2'H C3'H . . 122.7(5) ?
P1H O3'H C3'H C4'H . . -60.1(5) yes
P1H O3'H C3'H C2'H . . -177.0(4) yes
C1'H C2'H C3'H O3'H . . 142.9(5) ?
C1'H C2'H C3'H C4'H . . 22.0(6) ?
C1'H O4'H C4'H C5'H . . 166.4(5) ?
C1'H O4'H C4'H C3'H . . 45.6(6) ?
O3'H C3'H C4'H O4'H . . -167.1(5) ?
C2'H C3'H C4'H O4'H . . -42.1(6) ?
O3'H C3'H C4'H C5'H . . 68.8(6) ?
C2'H C3'H C4'H C5'H . . -166.1(5) ?
P1H O5'H C5'H C4'H . . 56.4(6) yes
O4'H C4'H C5'H O5'H . . -178.5(5) yes
C3'H C4'H C5'H O5'H . . -62.3(6) yes
C6H N1H C2H O2H . . -179.4(13) ?
C1'H N1H C2H O2H . . -2.8(16) ?
C6H N1H C2H N3H . . 0.7(14) ?
C1'H N1H C2H N3H . . 177.3(10) ?
C4H N3H C2H O2H . . -176.8(16) ?
C4H N3H C2H N1H . . 3(2) ?
C2H N3H C4H O4H . . 177.9(14) ?
C2H N3H C4H C5H . . -3(2) ?
O4H C4H C5H C6H . . 177.9(12) ?
N3H C4H C5H C6H . . -1.5(16) ?
O4H C4H C5H C7H . . 4.0(17) ?
N3H C4H C5H C7H . . -175.4(13) ?
C4H C5H C6H N1H . . 5.2(16) ?
C7H C5H C6H N1H . . 178.8(10) ?
C2H N1H C6H C5H . . -4.9(14) ?
C1'H N1H C6H C5H . . 178.6(9) ?
O5I P1I O3'I C3'I . . 161.1(7) ?
O3I P1I O3'I C3'I . . -68.7(8) ?
O5'I P1I O3'I C3'I . . 48.0(7) ?
O5I P1I O5'I C5'I . . -161.6(9) ?
O3I P1I O5'I C5'I . . 68.9(9) ?
O3'I P1I O5'I C5'I . . -47.9(9) ?
C4'I O4'I C1'I N1I . . -150.5(8) ?
C4'I O4'I C1'I C2'I . . -25.7(10) ?
C2I N1I C1'I O4'I . . -128.6(19) ?
C6I N1I C1'I O4'I . . 36.4(18) ?
C2I N1I C1'I C2'I . . 112.4(19) ?
C6I N1I C1'I C2'I . . -82.6(18) ?
O4'I C1'I C2'I C3'I . . -1.6(10) ?
N1I C1'I C2'I C3'I . . 116.5(9) ?
P1I O3'I C3'I C4'I . . -61.4(8) ?
P1I O3'I C3'I C2'I . . -177.9(8) ?
C1'I C2'I C3'I O3'I . . 147.0(8) ?
C1'I C2'I C3'I C4'I . . 26.5(9) ?
C1'I O4'I C4'I C5'I . . 162.9(8) ?
C1'I O4'I C4'I C3'I . . 42.7(8) ?
O3'I C3'I C4'I O4'I . . -167.9(7) ?
C2'I C3'I C4'I O4'I . . -43.1(8) ?
O3'I C3'I C4'I C5'I . . 69.0(8) ?
C2'I C3'I C4'I C5'I . . -166.2(7) ?
P1I O5'I C5'I C4'I . . 55.3(10) ?
O4'I C4'I C5'I O5'I . . -176.8(8) ?
C3'I C4'I C5'I O5'I . . -61.3(8) ?
C6I N1I C2I O2I . . 175(5) ?
C1'I N1I C2I O2I . . -20(5) ?
C6I N1I C2I N3I . . -9(4) ?
C1'I N1I C2I N3I . . 156(3) ?
C4I N3I C2I O2I . . 174(6) ?
C4I N3I C2I N1I . . -2(7) ?
C2I N3I C4I O4I . . -179(5) ?
C2I N3I C4I C5I . . 7(7) ?
O4I C4I C5I C6I . . -174(4) ?
N3I C4I C5I C6I . . 0(5) ?
O4I C4I C5I C7I . . -5(5) ?
N3I C4I C5I C7I . . 169(5) ?
C4I C5I C6I N1I . . -11(4) ?
C7I C5I C6I N1I . . -180(4) ?
C2I N1I C6I C5I . . 16(3) ?
C1'I N1I C6I C5I . . -149(3) ?
O21X Na70 O16X O23X . . -133.8(11) ?
O20X Na70 O16X O23X . . 106.3(11) ?
Na80 Na70 O16X O23X . . 167.3(9) ?
O19X Na70 O16X O23X . . -51.2(9) ?
O22X Na70 O16X O23X . . -7(3) ?
Na60 Na70 O16X O23X . . -30.8(8) ?
O21X Na70 O16X Na60 . . -103.0(7) ?
O20X Na70 O16X Na60 . . 137.1(7) ?
O23X Na70 O16X Na60 . . 30.8(8) ?
Na80 Na70 O16X Na60 . . -162.0(4) ?
O19X Na70 O16X Na60 . . -20.4(5) ?
O22X Na70 O16X Na60 . . 24(3) ?
O16X Na70 O21X Na80 . . -105.7(6) ?
O20X Na70 O21X Na80 . . -18.3(10) ?
O23X Na70 O21X Na80 . . -132.7(7) ?
O19X Na70 O21X Na80 . . 175.2(6) ?
O22X Na70 O21X Na80 . . 90.9(9) ?
Na60 Na70 O21X Na80 . . -145.1(5) ?
O5C Na60 O23X O16X . . 7.2(16) ?
O19X Na60 O23X O16X . . -78.9(12) ?
O2B Na60 O23X O16X 2_656 . 112.1(11) ?
P1C Na60 O23X O16X . . 4.6(14) ?
Na70 Na60 O23X O16X . . -50.9(11) ?
Na60 Na60 O23X O16X 2_656 . -174.4(7) ?
O5C Na60 O23X Na70 . . 58.2(15) ?
O19X Na60 O23X Na70 . . -28.0(12) ?
O16X Na60 O23X Na70 . . 50.9(11) ?
O2B Na60 O23X Na70 2_656 . 163.1(10) ?
P1C Na60 O23X Na70 . . 55.5(14) ?
Na60 Na60 O23X Na70 2_656 . -123.5(11) ?
Na70 O16X O23X Na60 . . 117.6(12) ?
Na60 O16X O23X Na70 . . -117.6(12) ?
