#------------------------------------------------------------------------------
#$Date: 2016-05-30 12:31:06 +0300 (Mon, 30 May 2016) $
#$Revision: 183154 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/36/2103662.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_2103662
loop_
_publ_author_name
'Low, John N.'
'Moreno Sánchez, Jose M.'
'Arranz Mascarós, Paloma'
'Godino Salido, M. Luz'
'López Garzon, Rafael'
'Cobo Domingo, Justo'
'Glidewell, Christopher'
_publ_section_title
;Hydrated metal complexes of
 N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate:
 interplay of molecular, molecular--electronic and supramolecular structures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               328
_journal_paper_doi               10.1107/S0108768100020280
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C7 H11 N5 Na O5.5'
_chemical_formula_weight         276.20
_chemical_name_systematic
;
Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-
oxopyrimidin-2-yl)glycinato]disodium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.4350(8)
_cell_angle_beta                 97.8415(8)
_cell_angle_gamma                103.5004(7)
_cell_formula_units_Z            4
_cell_length_a                   7.57020(10)
_cell_length_b                   11.5237(2)
_cell_length_c                   13.3743(3)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.93
_cell_volume                     1074.95(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976), PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .0535
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .179
_exptl_absorpt_correction_T_max  .9911
_exptl_absorpt_correction_T_min  .9239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995 & 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .05
_refine_diff_density_max         .347
_refine_diff_density_min         -.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0601
_refine_ls_R_factor_gt           .0468
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+0.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1362
_reflns_number_gt                4455
_reflns_number_total             5449
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            na0116.cif
_cod_data_source_block           190
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Na1 .05392(8) -.00233(5) .63859(4) .01840(15) Uani d . 1 Na
Na2 .44774(8) .02654(5) .87001(4) .01808(15) Uani d . 1 Na
N1A .63681(16) .43063(11) .62252(9) .0159(2) Uani d . 1 N
C2A .7496(2) .35828(13) .62632(10) .0153(3) Uani d . 1 C
N2A .68035(17) .24431(11) .63286(10) .0173(3) Uani d . 1 N
C21A .48563(19) .19257(13) .62986(11) .0165(3) Uani d . 1 C
C22A .3659(2) .12325(13) .52015(11) .0157(3) Uani d . 1 C
O21A .20324(14) .06612(10) .51894(8) .0205(2) Uani d . 1 O
O22A .43522(15) .12875(11) .44102(8) .0239(2) Uani d . 1 O
N3A .93659(17) .39433(11) .62513(9) .0163(2) Uani d . 1 N
C3A 1.0470(2) .30464(14) .62079(13) .0215(3) Uani d . 1 C
C4A 1.0242(2) .51581(13) .62703(11) .0166(3) Uani d . 1 C
O4A 1.19040(15) .54667(10) .62615(9) .0236(2) Uani d . 1 O
C5A .9051(2) .59845(13) .62927(10) .0155(3) Uani d . 1 C
N5A .99469(18) .71658(11) .64088(9) .0183(3) Uani d . 1 N
O5A .90055(15) .79584(9) .64188(9) .0219(2) Uani d . 1 O
C6A .7088(2) .54845(13) .62214(10) .0153(3) Uani d . 1 C
N6A .59444(17) .61854(11) .61787(10) .0184(3) Uani d . 1 N
N1B -.11087(16) -.40708(11) .88221(9) .0161(2) Uani d . 1 N
C2B -.22692(19) -.33628(13) .88301(10) .0149(3) Uani d . 1 C
N2B -.15810(17) -.21679(11) .88895(10) .0180(3) Uani d . 1 N
C21B .0372(2) -.16094(13) .89466(11) .0177(3) Uani d . 1 C
C22B .14604(19) -.08322(13) 1.00496(11) .0152(3) Uani d . 1 C
O21B .30425(14) -.01441(10) 1.00911(8) .0201(2) Uani d . 1 O
O22B .07505(15) -.09126(11) 1.08261(8) .0258(3) Uani d . 1 O
N3B -.41548(17) -.37828(11) .87654(9) .0161(2) Uani d . 1 N
C3B -.5355(2) -.29641(14) .86837(13) .0219(3) Uani d . 1 C
C4B -.4978(2) -.50082(13) .87514(11) .0163(3) Uani d . 1 C
O4B -.66516(15) -.53699(10) .87057(9) .0233(2) Uani d . 1 O
C5B -.37104(19) -.57757(13) .88001(10) .0151(3) Uani d . 1 C
N5B -.45236(17) -.69255(11) .88204(9) .0175(3) Uani d . 1 N
O5B -.35341(15) -.76836(10) .88634(9) .0212(2) Uani d . 1 O
C6B -.1785(2) -.52597(13) .88043(10) .0149(3) Uani d . 1 C
N6B -.06301(17) -.59608(11) .87893(9) .0177(3) Uani d . 1 N
O1 .21649(15) .12493(10) .82016(8) .0211(2) Uani d D 1 O
O2 -.18882(15) .06565(9) .70682(8) .0201(2) Uani d D 1 O
O3 .34158(17) -.11114(11) .70071(9) .0318(3) Uani d D 1 O
H2A .7562 .1980 .6393 .021 Uiso calc R 1 H
H21A .4350 .2613 .6626 .020 Uiso calc R 1 H
H21B .4747 .1344 .6736 .020 Uiso calc R 1 H
H3A1 1.0636 .2856 .6883 .032 Uiso calc R 1 H
H3A2 1.1687 .3407 .6071 .032 Uiso calc R 1 H
H3A3 .9825 .2278 .5641 .032 Uiso calc R 1 H
H6A1 .4756 .5876 .6154 .022 Uiso calc R 1 H
H6A2 .6371 .6963 .6175 .022 Uiso calc R 1 H
H2B -.2344 -.1696 .8894 .022 Uiso calc R 1 H
H21C .0477 -.1072 .8472 .021 Uiso calc R 1 H
H21D .0948 -.2282 .8682 .021 Uiso calc R 1 H
H3B1 -.5001 -.2254 .9324 .033 Uiso calc R 1 H
H3B2 -.6652 -.3432 .8603 .033 Uiso calc R 1 H
H3B3 -.5216 -.2659 .8069 .033 Uiso calc R 1 H
H6B1 .0547 -.5643 .8791 .021 Uiso calc R 1 H
H6B2 -.1037 -.6745 .8777 .021 Uiso calc R 1 H
H11 .1242(18) .1259(13) .8625(12) .025 Uiso d D 1 H
H12 .2985(18) .2073(8) .8394(13) .025 Uiso d D 1 H
H21 -.2809(19) -.0107(9) .6667(9) .024 Uiso d D 1 H
H22 -.177(2) .0690(13) .7797(4) .024 Uiso d D 1 H
H31 .2414(18) -.1862(11) .6824(14) .038 Uiso d D 1 H
H32 .416(2) -.1211(16) .6480(12) .038 Uiso d D 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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
O21A Na1 O5A . 1_445 131.98(4) no
O21A Na1 O2 . . 126.48(4) no
O5A Na1 O2 1_445 . 87.51(4) no
O21A Na1 O1 . . 110.28(4) no
O5A Na1 O1 1_445 . 108.96(4) no
O2 Na1 O1 . . 78.62(4) no
O21A Na1 O21A . 2_556 78.14(4) no
O5A Na1 O21A 1_445 2_556 79.36(4) no
O2 Na1 O21A . 2_556 76.14(4) no
O1 Na1 O21A . 2_556 153.04(4) no
O21A Na1 O3 . . 92.13(4) no
O5A Na1 O3 1_445 . 73.93(4) no
O2 Na1 O3 . . 138.44(4) no
O1 Na1 O3 . . 73.15(4) no
O21A Na1 O3 2_556 . 133.29(4) no
O3 Na2 O21B . 2_657 122.66(5) no
O3 Na2 O21B . . 119.87(4) no
O21B Na2 O21B 2_657 . 77.35(4) no
O3 Na2 O1 . . 85.44(5) no
O21B Na2 O1 2_657 . 151.85(5) no
O21B Na2 O1 . . 90.38(4) no
O3 Na2 O5B . 1_665 116.79(4) no
O21B Na2 O5B 2_657 1_665 84.70(4) no
O21B Na2 O5B . 1_665 121.43(4) no
O1 Na2 O5B . 1_665 80.27(4) no
C2A N1A C6A . . 118.58(12) no
N2A C2A N1A . . 118.46(13) no
N2A C2A N3A . . 117.17(12) no
N1A C2A N3A . . 124.36(12) no
C2A N2A C21A . . 122.94(12) no
C2A N2A H2A . . 118.5 no
C21A N2A H2A . . 118.5 no
N2A C21A C22A . . 115.33(11) no
N2A C21A H21A . . 108.4 no
C22A C21A H21A . . 108.4 no
N2A C21A H21B . . 108.4 no
C22A C21A H21B . . 108.4 no
H21A C21A H21B . . 107.5 no
O21A C22A O22A . . 126.09(13) no
O21A C22A C21A . . 114.96(11) no
O22A C22A C21A . . 118.95(12) no
C22A O21A Na1 . . 135.07(9) no
C22A O21A Na1 . 2_556 123.05(8) no
Na1 O21A Na1 . 2_556 101.86(4) no
C2A N3A C4A . . 121.00(12) no
C2A N3A C3A . . 120.49(12) no
C4A N3A C3A . . 118.51(12) no
N3A C3A H3A1 . . 109.5 no
N3A C3A H3A2 . . 109.5 no
H3A1 C3A H3A2 . . 109.5 no
N3A C3A H3A3 . . 109.5 no
H3A1 C3A H3A3 . . 109.5 no
H3A2 C3A H3A3 . . 109.5 no
O4A C4A N3A . . 120.35(13) no
O4A C4A C5A . . 124.36(13) no
N3A C4A C5A . . 115.29(12) no
N5A C5A C6A . . 126.69(13) no
N5A C5A C4A . . 114.23(13) no
C6A C5A C4A . . 119.05(12) no
O5A N5A C5A . . 118.65(12) no
N5A O5A Na1 . 1_665 118.26(9) no
N6A C6A N1A . . 117.65(13) no
N6A C6A C5A . . 120.91(13) no
N1A C6A C5A . . 121.41(12) no
C6A N6A H6A1 . . 120.0 no
C6A N6A H6A2 . . 120.0 no
H6A1 N6A H6A2 . . 120.0 no
C2B N1B C6B . . 118.33(12) no
N1B C2B N2B . . 118.25(13) no
N1B C2B N3B . . 124.58(12) no
N2B C2B N3B . . 117.16(12) no
C2B N2B C21B . . 122.86(12) no
C2B N2B H2B . . 118.6 no
C21B N2B H2B . . 118.6 no
N2B C21B C22B . . 114.43(11) no
N2B C21B H21C . . 108.7 no
C22B C21B H21C . . 108.7 no
N2B C21B H21D . . 108.7 no
C22B C21B H21D . . 108.7 no
H21C C21B H21D . . 107.6 no
O22B C22B O21B . . 125.19(13) no
O22B C22B C21B . . 119.32(12) no
O21B C22B C21B . . 115.49(12) no
O22B C22B Na2 . 2_657 93.99(9) no
O21B C22B Na2 . 2_657 42.44(7) no
C21B C22B Na2 . 2_657 135.42(9) no
C22B O21B Na2 . 2_657 116.47(9) no
C22B O21B Na2 . . 129.49(9) no
Na2 O21B Na2 2_657 . 102.65(4) no
C2B N3B C4B . . 120.88(12) no
C2B N3B C3B . . 120.83(12) no
C4B N3B C3B . . 118.27(12) no
N3B C3B H3B1 . . 109.5 no
N3B C3B H3B2 . . 109.5 no
H3B1 C3B H3B2 . . 109.5 no
N3B C3B H3B3 . . 109.5 no
H3B1 C3B H3B3 . . 109.5 no
H3B2 C3B H3B3 . . 109.5 no
O4B C4B N3B . . 120.47(13) no
O4B C4B C5B . . 124.38(13) no
N3B C4B C5B . . 115.14(12) no
N5B C5B C6B . . 127.06(13) no
N5B C5B C4B . . 113.79(13) no
C6B C5B C4B . . 119.14(12) no
O5B N5B C5B . . 119.07(12) no
N5B O5B Na2 . 1_445 109.73(8) no
N6B C6B N1B . . 118.10(13) no
N6B C6B C5B . . 120.17(12) no
N1B C6B C5B . . 121.73(12) no
C6B N6B H6B1 . . 120.0 no
C6B N6B H6B2 . . 120.0 no
H6B1 N6B H6B2 . . 120.0 no
Na2 O1 Na1 . . 105.47(4) no
Na2 O1 H11 . . 114.7(11) no
Na1 O1 H11 . . 106.9(10) no
Na2 O1 H12 . . 96.1(11) no
Na1 O1 H12 . . 125.7(10) no
H11 O1 H12 . . 108.0(7) no
Na1 O2 H21 . . 92.8(10) no
Na1 O2 H22 . . 110.4(10) no
H21 O2 H22 . . 107.5(7) no
Na2 O3 Na1 . . 95.87(4) no
Na2 O3 H31 . . 123.9(10) no
Na1 O3 H31 . . 83.9(12) no
Na2 O3 H32 . . 124.6(10) no
Na1 O3 H32 . . 110.1(13) no
H31 O3 H32 . . 107.3(7) no
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
Na1 O21A . 2.2731(11) no
Na1 O5A 1_445 2.3588(11) no
Na1 O2 . 2.3657(12) no
Na1 O1 . 2.4756(12) no
Na1 O21A 2_556 2.4918(12) no
Na1 O3 . 2.8819(15) no
Na1 Na1 2_556 3.7020(11) no
Na1 Na2 . 3.8838(9) no
Na2 O3 . 2.3253(13) no
Na2 O21B 2_657 2.3591(12) no
Na2 O21B . 2.3693(11) no
Na2 O1 . 2.4040(12) no
Na2 O5B 1_665 2.4273(12) no
Na2 Na2 2_657 3.6914(11) no
N1A C2A . 1.3299(18) no
N1A C6A . 1.3413(18) no
C2A N2A . 1.3249(18) no
C2A N3A . 1.3825(18) no
N2A C21A . 1.4462(18) no
N2A H2A . .8800 no
C21A C22A . 1.5254(19) no
C21A H21A . .9900 no
C21A H21B . .9900 no
C22A O21A . 1.2495(17) no
C22A O22A . 1.2524(16) no
O21A Na1 2_556 2.4918(12) no
N3A C4A . 1.3946(18) no
N3A C3A . 1.4688(18) no
C3A H3A1 . .9800 no
C3A H3A2 . .9800 no
C3A H3A3 . .9800 no
C4A O4A . 1.2272(18) no
C4A C5A . 1.4543(19) no
C5A N5A . 1.3311(18) no
C5A C6A . 1.4438(19) no
N5A O5A . 1.2817(15) no
O5A Na1 1_665 2.3588(11) no
C6A N6A . 1.3192(18) no
N6A H6A1 . .8800 no
N6A H6A2 . .8800 no
N1B C2B . 1.3305(18) no
N1B C6B . 1.3390(18) no
C2B N2B . 1.3316(18) no
C2B N3B . 1.3792(18) no
N2B C21B . 1.4512(18) no
N2B H2B . .8800 no
C21B C22B . 1.5239(19) no
C21B H21C . .9900 no
C21B H21D . .9900 no
C22B O22B . 1.2462(17) no
C22B O21B . 1.2581(17) no
C22B Na2 2_657 3.1296(15) no
O21B Na2 2_657 2.3591(11) no
N3B C4B . 1.3984(18) no
N3B C3B . 1.4672(18) no
C3B H3B1 . .9800 no
C3B H3B2 . .9800 no
C3B H3B3 . .9800 no
C4B O4B . 1.2256(18) no
C4B C5B . 1.454(2) no
C5B N5B . 1.3330(18) no
C5B C6B . 1.4387(19) no
N5B O5B . 1.2832(15) no
O5B Na2 1_445 2.4273(12) no
C6B N6B . 1.3204(18) no
N6B H6B1 . .8800 no
N6B H6B2 . .8800 no
O1 H11 . .958(15) no
O1 H12 . .955(12) no
O2 H21 . .961(12) no
O2 H22 . .957(6) no
O3 H31 . .960(14) no
O3 H32 . .962(16) no
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
_geom_hbond_publ_flag
N2A H2A O2 1_655 .88 2.05 2.810(2) 144 n
N2B H2B O21B 2_557 .88 2.43 3.187(2) 144 n
N6A H6A1 O4A 1_455 .88 2.13 3.002(2) 169 n
N6A H62A O5A . .88 1.99 2.628(2) 128 n
N6B H6B1 O4B 1_655 .88 2.09 2.953(2) 165 n
N6B H6B2 O5B . .88 1.98 2.628(2) 129 n
O1 H11 O22B 2_557 .958(15) 1.772(15) 2.711(2) 165.7(14) n
O1 H12 N5B 1_665 .955(12) 1.891(13) 2.738(2) 146.4(11) n
O2 H21 O22A 2_556 .961(12) 1.764(12) 2.691(2) 160.9(10) n
O2 H22 O22B 2_557 .957(6) 1.827(7) 2.751(2) 161.4(14) n
O3 H31 N5A 1_445 .960(14) 1.866(14) 2.771(2) 156.2(13) n
O3 H32 O22A 2_656 .962(16) 1.747(16) 2.708(2) 175.4(13) n
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
C6A N1A C2A N2A . . 176.15(12) no
C6A N1A C2A N3A . . -3.1(2) no
N1A C2A N2A C21A . . 3.7(2) no
N3A C2A N2A C21A . . -177.01(12) no
C2A N2A C21A C22A . . 89.74(16) no
N2A C21A C22A O21A . . 171.76(12) no
N2A C21A C22A O22A . . -8.90(18) no
O22A C22A O21A Na1 . . 162.20(11) no
C21A C22A O21A Na1 . . -18.52(19) no
O22A C22A O21A Na1 . 2_556 -19.5(2) no
C21A C22A O21A Na1 . 2_556 159.79(9) no
O5A Na1 O21A C22A 1_445 . -117.74(13) no
O2 Na1 O21A C22A . . 115.92(13) no
O1 Na1 O21A C22A . . 25.25(14) no
O21A Na1 O21A C22A 2_556 . 178.55(15) no
O3 Na1 O21A C22A . . -47.56(13) no
Na1 Na1 O21A C22A 2_556 . 178.55(15) no
Na2 Na1 O21A C22A . . -12.82(14) no
O5A Na1 O21A Na1 1_445 2_556 63.71(7) no
O2 Na1 O21A Na1 . 2_556 -62.63(6) no
O1 Na1 O21A Na1 . 2_556 -153.30(5) no
O21A Na1 O21A Na1 2_556 2_556 .00(3) no
O3 Na1 O21A Na1 . 2_556 133.89(4) no
Na2 Na1 O21A Na1 . 2_556 168.63(3) no
N2A C2A N3A C4A . . -174.77(12) no
N1A C2A N3A C4A . . 4.5(2) no
N2A C2A N3A C3A . . 5.84(19) no
N1A C2A N3A C3A . . -174.93(13) no
C2A N3A C4A O4A . . 179.86(12) no
C3A N3A C4A O4A . . -.7(2) no
C2A N3A C4A C5A . . -.55(19) no
C3A N3A C4A C5A . . 178.86(12) no
O4A C4A C5A N5A . . -6.3(2) no
N3A C4A C5A N5A . . 174.11(11) no
O4A C4A C5A C6A . . 175.40(13) no
N3A C4A C5A C6A . . -4.17(19) no
C6A C5A N5A O5A . . -3.1(2) no
C4A C5A N5A O5A . . 178.80(11) no
C5A N5A O5A Na1 . 1_665 -171.62(9) no
C2A N1A C6A N6A . . 179.71(12) no
C2A N1A C6A C5A . . -2.1(2) no
N5A C5A C6A N6A . . 5.8(2) no
C4A C5A C6A N6A . . -176.12(12) no
N5A C5A C6A N1A . . -172.33(13) no
C4A C5A C6A N1A . . 5.7(2) no
C6B N1B C2B N2B . . 177.41(12) no
C6B N1B C2B N3B . . -3.6(2) no
N1B C2B N2B C21B . . -.1(2) no
N3B C2B N2B C21B . . -179.15(12) no
C2B N2B C21B C22B . . -101.62(15) no
N2B C21B C22B O22B . . 13.31(18) no
N2B C21B C22B O21B . . -166.48(11) no
N2B C21B C22B Na2 . 2_657 146.45(10) no
O22B C22B O21B Na2 . 2_657 49.83(17) no
C21B C22B O21B Na2 . 2_657 -130.40(10) no
O22B C22B O21B Na2 . . -173.51(10) no
C21B C22B O21B Na2 . . 6.27(17) no
Na2 C22B O21B Na2 2_657 . 136.66(14) no
O3 Na2 O21B C22B . . -20.38(13) no
O21B Na2 O21B C22B 2_657 . -140.98(13) no
O1 Na2 O21B C22B . . 64.58(12) no
O5B Na2 O21B C22B 1_665 . 143.39(11) no
C22B Na2 O21B C22B 2_657 . -152.29(10) no
Na2 Na2 O21B C22B 2_657 . -140.98(13) no
Na1 Na2 O21B C22B . . 29.97(12) no
O3 Na2 O21B Na2 . 2_657 120.60(6) no
O21B Na2 O21B Na2 2_657 2_657 .00(4) no
O1 Na2 O21B Na2 . 2_657 -154.44(5) no
O5B Na2 O21B Na2 1_665 2_657 -75.63(5) no
C22B Na2 O21B Na2 2_657 2_657 -11.31(4) no
Na1 Na2 O21B Na2 . 2_657 170.95(4) no
N1B C2B N3B C4B . . 4.1(2) no
N2B C2B N3B C4B . . -176.91(12) no
N1B C2B N3B C3B . . -174.44(13) no
N2B C2B N3B C3B . . 4.58(19) no
C2B N3B C4B O4B . . 179.18(12) no
C3B N3B C4B O4B . . -2.3(2) no
C2B N3B C4B C5B . . -.50(19) no
C3B N3B C4B C5B . . 178.04(12) no
O4B C4B C5B N5B . . -1.7(2) no
N3B C4B C5B N5B . . 177.92(11) no
O4B C4B C5B C6B . . 177.27(13) no
N3B C4B C5B C6B . . -3.06(19) no
C6B C5B N5B O5B . . 1.1(2) no
C4B C5B N5B O5B . . 180.00(11) no
C5B N5B O5B Na2 . 1_445 -174.01(10) no
C2B N1B C6B N6B . . 179.55(12) no
C2B N1B C6B C5B . . -.4(2) no
N5B C5B C6B N6B . . 2.6(2) no
C4B C5B C6B N6B . . -176.25(12) no
N5B C5B C6B N1B . . -177.46(13) no
C4B C5B C6B N1B . . 3.7(2) no
O3 Na2 O1 Na1 . . 2.11(4) no
O21B Na2 O1 Na1 2_657 . 179.01(7) no
O21B Na2 O1 Na1 . . -117.83(4) no
O5B Na2 O1 Na1 1_665 . 120.30(4) no
C22B Na2 O1 Na1 2_657 . 143.05(6) no
Na2 Na2 O1 Na1 2_657 . -136.91(4) no
O21A Na1 O1 Na2 . . -87.73(5) no
O5A Na1 O1 Na2 1_445 . 64.04(5) no
O2 Na1 O1 Na2 . . 147.37(5) no
O21A Na1 O1 Na2 2_556 . 168.21(7) no
O3 Na1 O1 Na2 . . -1.77(4) no
Na1 Na1 O1 Na2 2_556 . -118.26(6) no
O21B Na2 O3 Na1 2_657 . 179.98(4) no
O21B Na2 O3 Na1 . . 86.06(5) no
O1 Na2 O3 Na1 . . -1.75(4) no
O5B Na2 O3 Na1 1_665 . -78.44(5) no
C22B Na2 O3 Na1 2_657 . -154.99(4) no
Na2 Na2 O3 Na1 2_657 . 131.98(5) no
O21A Na1 O3 Na2 . . 112.33(4) no
O5A Na1 O3 Na2 1_445 . -114.37(5) no
O2 Na1 O3 Na2 . . -47.51(8) no
O1 Na1 O3 Na2 . . 1.77(4) no
O21A Na1 O3 Na2 2_556 . -172.01(4) no
Na1 Na1 O3 Na2 2_556 . 145.19(4) no
