# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_GMP

_audit_update_record             
;
2014-02-19 # Formatted by publCIF

;
# publcif _publ_body_element loop end
_audit_creation_date             2014-02-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.01.22 svn.r2872 for OlexSys, GUI svn.r4747)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
disodium guanosine-5-phosphate heptahydrate 
;
_chemical_formula_moiety         'C10 H12 N5 O8 P, 2(Na), 7(H2 O)'
_chemical_formula_sum            'C10 H26 N5 Na2 O15 P'
_chemical_formula_weight         533.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H27N4Na2O16P1
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.0139(3)
_cell_length_b                   21.2524(8)
_cell_length_c                   22.2753(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4267.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      32.4240
_cell_measurement_theta_min      2.6140
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.0549
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26750
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.62
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0157344000
_diffrn_orient_matrix_UB_12      0.0265512000
_diffrn_orient_matrix_UB_13      0.0182158000
_diffrn_orient_matrix_UB_21      0.0401155000
_diffrn_orient_matrix_UB_22      -0.0138544000
_diffrn_orient_matrix_UB_23      0.0240145000
_diffrn_orient_matrix_UB_31      0.0658340000
_diffrn_orient_matrix_UB_32      0.0147580000
_diffrn_orient_matrix_UB_33      -0.0102413000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6470
_reflns_number_total             9320
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.427
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11W-H11A = O11W-H11B = O12W-H12B
 0.85 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.05
4. Others
 Fixed Uiso: H5A(0.03)
5.a Riding coordinates:
 N5(H5A,H5B), N44(H44A,H44B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB),
  O9W(H9WA,H9WB), O10W(H10C,H10D), O11W(H11A,H11B), O12W(H12A,H12B), O13W(H13A,
 H13B), O14W(H14A,H14B)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C26(H26), C27(H27), C28(H28), C29(H29)
5.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), N38(H38), C21(H21)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O23(H23), O24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.3899(2) 0.51256(9) 0.62710(8) 0.0136(4) Uani 1 d . . . .
O1 O 0.2507(6) 0.4267(2) 0.7964(2) 0.0167(12) Uani 1 d . . . .
O2 O 0.6611(7) 0.1689(3) 0.7446(3) 0.0254(14) Uani 1 d . . . .
O3 O 0.5665(6) 0.4662(3) 0.8843(2) 0.0186(12) Uani 1 d . . . .
H3 H 0.639(9) 0.506(4) 0.889(4) 0.01(2) Uiso 1 d . . . .
O4 O 0.3081(6) 0.5295(3) 0.8938(2) 0.0178(12) Uani 1 d . . . .
H4 H 0.2350 0.5525 0.8939 0.027 Uiso 1 calc . . GR .
O5 O 0.3823(6) 0.5030(3) 0.6998(2) 0.0164(12) Uani 1 d . . . .
O6 O 0.5534(6) 0.5105(3) 0.6138(2) 0.0184(12) Uani 1 d . . . .
O7 O 0.3043(6) 0.4596(3) 0.5981(2) 0.0182(12) Uani 1 d . . . .
O8 O 0.3202(6) 0.5762(3) 0.6145(2) 0.0178(12) Uani 1 d . . . .
N1 N 0.4515(8) 0.3584(3) 0.7977(3) 0.0175(14) Uani 1 d . . . .
N2 N 0.5608(9) 0.3071(3) 0.7216(3) 0.0238(16) Uani 1 d . . . .
N3 N 0.5707(7) 0.1843(3) 0.8378(3) 0.0164(14) Uani 1 d . . . .
H3A H 0.617(10) 0.148(4) 0.849(4) 0.02(2) Uiso 1 d . . . .
N4 N 0.4533(8) 0.2771(3) 0.8750(3) 0.0174(15) Uani 1 d . . . .
N5 N 0.4735(9) 0.1878(3) 0.9334(3) 0.0258(17) Uani 1 d . . . .
H5A H 0.4945 0.1442 0.9345 0.030 Uiso 1 d . . R .
H5B H 0.4369 0.2025 0.9616 0.03(3) Uiso 1 d . . R .
C1 C 0.4995(10) 0.3589(4) 0.7393(4) 0.0222(19) Uani 1 d . . . .
H1 H 0.4887 0.3937 0.7144 0.027 Uiso 1 calc . . R .
C2 C 0.5531(9) 0.2677(4) 0.7715(3) 0.0163(17) Uani 1 d . . . U
C3 C 0.5987(10) 0.2059(4) 0.7799(4) 0.0205(18) Uani 1 d . . . .
C4 C 0.4958(9) 0.2188(3) 0.8815(3) 0.0149(16) Uani 1 d . . . .
C5 C 0.4839(9) 0.2993(4) 0.8194(3) 0.0167(17) Uani 1 d . . . .
C6 C 0.3801(9) 0.4096(4) 0.8293(3) 0.0139(15) Uani 1 d . . . .
H6 H 0.3522 0.3960 0.8697 0.017 Uiso 1 calc . . R .
C7 C 0.4742(9) 0.4698(4) 0.8329(3) 0.0165(17) Uani 1 d . . . .
H7 H 0.5357 0.4735 0.7968 0.020 Uiso 1 calc . . R .
C8 C 0.3592(9) 0.5210(4) 0.8331(3) 0.0166(17) Uani 1 d . . . .
H8 H 0.3991 0.5603 0.8166 0.020 Uiso 1 calc . . R .
C9 C 0.2367(10) 0.4940(4) 0.7926(3) 0.0163(17) Uani 1 d . . . .
H9 H 0.1404 0.5060 0.8095 0.020 Uiso 1 calc . . R .
C10 C 0.2418(9) 0.5154(4) 0.7276(3) 0.0164(16) Uani 1 d . . . .
H10A H 0.1645 0.4939 0.7052 0.020 Uiso 1 calc . . R .
H10B H 0.2216 0.5602 0.7258 0.020 Uiso 1 calc . . R .
P2 P 0.8903(2) 0.59369(9) 0.88600(8) 0.0141(4) Uani 1 d . . . .
O21 O 0.7535(6) 0.6842(2) 0.7210(2) 0.0176(12) Uani 1 d . . . .
O22 O 1.1794(7) 0.9416(3) 0.7463(3) 0.0248(14) Uani 1 d . . . .
O23 O 1.0583(6) 0.6381(3) 0.6293(2) 0.0201(13) Uani 1 d . . . .
H23 H 1.1216 0.6105 0.6314 0.030 Uiso 1 calc . . GR .
O24 O 0.7941(7) 0.5823(3) 0.6228(2) 0.0226(13) Uani 1 d . . . .
H24 H 0.7088 0.5689 0.6236 0.034 Uiso 1 calc . . GR .
O25 O 0.8798(6) 0.6046(2) 0.8145(2) 0.0139(11) Uani 1 d . . . U
O26 O 1.0532(6) 0.5983(3) 0.8986(2) 0.0164(12) Uani 1 d . . . .
O27 O 0.8002(6) 0.6457(3) 0.9154(2) 0.0181(12) Uani 1 d . . . .
O28 O 0.8280(6) 0.5291(3) 0.8983(2) 0.0171(12) Uani 1 d . . . .
N24 N 0.9521(8) 0.8244(3) 0.6292(3) 0.0170(14) Uani 1 d . . . .
N31 N 0.9575(8) 0.7505(3) 0.7121(3) 0.0153(14) Uani 1 d . . . .
N38 N 1.0754(7) 0.9195(3) 0.6562(3) 0.0161(14) Uani 1 d . . . .
H38 H 1.1052 0.9554 0.6432 0.019 Uiso 1 calc . . R .
N44 N 0.9587(8) 0.9087(4) 0.5638(3) 0.0238(17) Uani 1 d . . . .
H44A H 0.8857 0.8943 0.5435 0.02(2) Uiso 1 d . . R .
H44B H 0.9803 0.9467 0.5578 0.000(19) Uiso 1 d . . R .
N53 N 1.0749(8) 0.8076(3) 0.7823(3) 0.0199(15) Uani 1 d . . . .
C21 C 1.0127(10) 0.7540(4) 0.7700(3) 0.0202(18) Uani 1 d . . . .
H21 H 1.0059 0.7212 0.7975 0.024 Uiso 1 calc . . R .
C22 C 1.0639(9) 0.8420(4) 0.7297(3) 0.0156(17) Uani 1 d . . . .
C23 C 1.1132(9) 0.9027(4) 0.7151(3) 0.0176(17) Uani 1 d . . . .
C24 C 0.9937(9) 0.8825(4) 0.6175(4) 0.0169(17) Uani 1 d . . . .
C25 C 0.9902(8) 0.8074(4) 0.6860(3) 0.0142(16) Uani 1 d . . . .
C26 C 0.8803(9) 0.6982(4) 0.6845(3) 0.0146(16) Uani 1 d . . . .
H26 H 0.8479 0.7099 0.6440 0.018 Uiso 1 calc . . R .
C27 C 0.9699(9) 0.6369(4) 0.6818(3) 0.0142(16) Uani 1 d . . . .
H27 H 1.0323 0.6326 0.7176 0.017 Uiso 1 calc . . R .
C28 C 0.8484(10) 0.5876(4) 0.6818(3) 0.0197(18) Uani 1 d . . . .
H28 H 0.8843 0.5471 0.6970 0.024 Uiso 1 calc . . R .
C29 C 0.7313(9) 0.6168(4) 0.7239(3) 0.0141(16) Uani 1 d . . . .
H29 H 0.6328 0.6073 0.7077 0.017 Uiso 1 calc . . R .
C30 C 0.7359(9) 0.5950(4) 0.7885(3) 0.0171(17) Uani 1 d . . . .
H30A H 0.6625 0.6180 0.8116 0.020 Uiso 1 calc . . R .
H30B H 0.7109 0.5506 0.7904 0.020 Uiso 1 calc . . R .
Na1 Na 0.5903(4) 0.57924(15) 1.05028(13) 0.0203(7) Uani 1 d . . . .
Na2 Na 0.8474(4) 0.79768(15) 1.03745(14) 0.0194(7) Uani 1 d . . . .
Na3 Na 0.7202(4) 0.30719(15) 0.63503(13) 0.0190(7) Uani 1 d . . . .
Na4 Na 0.5541(4) 0.41211(15) 1.03855(14) 0.0229(8) Uani 1 d . . . .
O1W O 0.9132(7) 0.8748(3) 0.8820(2) 0.0237(13) Uani 1 d . . . .
H1WA H 0.9497 0.8659 0.8479 0.036 Uiso 1 d . . R .
H1WB H 0.8421 0.9007 0.8776 0.036 Uiso 1 d . . R .
O2W O 0.9243(7) 0.7614(3) 0.9438(2) 0.0240(14) Uani 1 d . . . .
H2WA H 0.8940 0.7244 0.9358 0.036 Uiso 1 d . . R .
H2WB H 0.8772 0.7878 0.9224 0.036 Uiso 1 d . . R .
O3W O 0.5139(6) 0.6167(3) 0.9506(2) 0.0212(13) Uani 1 d . . . .
H3WA H 0.4574 0.6026 0.9232 0.032 Uiso 1 d . . R .
H3WB H 0.5976 0.6263 0.9356 0.032 Uiso 1 d . . R .
O4W O 0.7506(7) 0.4977(3) 1.0144(2) 0.0222(13) Uani 1 d . . . .
H4WA H 0.8106 0.5038 1.0433 0.033 Uiso 1 d . . R .
H4WB H 0.7932 0.5067 0.9815 0.033 Uiso 1 d . . R .
O5W O 0.4088(6) 0.5017(3) 1.0222(2) 0.0205(13) Uani 1 d . . . .
H5WA H 0.4944 0.4854 1.0256 0.031 Uiso 1 d . . R .
H5WB H 0.3931 0.5113 0.9858 0.031 Uiso 1 d . . R .
O6W O 0.7016(7) 0.6933(3) 1.0336(3) 0.0247(13) Uani 1 d . . . .
H6WA H 0.6833 0.6779 0.9992 0.037 Uiso 1 d . . R .
H6WB H 0.7402 0.7295 1.0297 0.037 Uiso 1 d . . R .
O7W O 0.3377(7) 0.2388(3) 1.0409(3) 0.0285(15) Uani 1 d . . . .
H7WA H 0.2764 0.2084 1.0425 0.043 Uiso 1 d . . R .
H7WB H 0.4090 0.2318 1.0650 0.043 Uiso 1 d . . R .
O8W O 0.1240(7) 0.1439(3) 1.0483(2) 0.0252(14) Uani 1 d . . . .
H8WA H 0.0397 0.1278 1.0405 0.038 Uiso 1 d . . R .
H8WB H 0.1619 0.1252 1.0783 0.038 Uiso 1 d . . R .
O9W O -0.2076(7) 0.1323(3) 0.9920(3) 0.0262(14) Uani 1 d . . . .
H9WA H -0.2294 0.1180 0.9574 0.039 Uiso 1 d . . R .
H9WB H -0.2034 0.1722 0.9906 0.039 Uiso 1 d . . R .
O10W O 0.7593(6) 0.1948(3) 0.6320(2) 0.0218(13) Uani 1 d . . . .
H10C H 0.8063 0.1619 0.6218 0.033 Uiso 1 d . . R .
H10D H 0.7134 0.1881 0.6647 0.033 Uiso 1 d . . R .
O11W O 0.7494(7) 0.4163(3) 0.6350(2) 0.0226(13) Uani 1 d . . D .
H11A H 0.6790 0.4422 0.6261 0.034 Uiso 1 d . . DR .
H11B H 0.7918 0.4234 0.6776 0.034 Uiso 1 d . . DR .
O12W O 0.2842(13) 0.2438(5) 0.6609(4) 0.081(3) Uani 1 d . . D .
H12A H 0.3097 0.2077 0.6481 0.122 Uiso 1 d . . R .
H12B H 0.3293 0.2637 0.6877 0.122 Uiso 1 d . . DR .
O13W O 0.4927(7) 0.2774(3) 0.5812(3) 0.0254(14) Uani 1 d . . . .
H13A H 0.4224 0.2601 0.6006 0.038 Uiso 1 d . . R .
H13B H 0.4665 0.3141 0.5705 0.038 Uiso 1 d . . R .
O14W O 0.3415(6) 0.3645(3) 0.5097(3) 0.0228(13) Uani 1 d . . . .
H14A H 0.3689 0.3573 0.4739 0.034 Uiso 1 d . . R .
H14B H 0.3571 0.4030 0.5181 0.034 Uiso 1 d . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.633(5) . ?
P1 O6 1.504(6) . ?
P1 O7 1.511(6) . ?
P1 O8 1.517(6) . ?
O1 C6 1.425(9) . ?
O1 C9 1.439(9) . ?
O2 C3 1.245(10) . ?
O3 H3 1.08(8) . ?
O3 C7 1.417(9) . ?
O4 H4 0.8200 . ?
O4 C8 1.440(9) . ?
O5 C10 1.434(10) . ?
N1 C1 1.371(10) . ?
N1 C5 1.376(10) . ?
N1 C6 1.448(10) . ?
N2 C1 1.293(11) . ?
N2 C2 1.394(10) . ?
N3 H3A 0.91(9) . ?
N3 C3 1.392(10) . ?
N3 C4 1.392(10) . ?
N4 C4 1.305(10) . ?
N4 C5 1.355(10) . ?
N5 H5A 0.9470 . ?
N5 H5B 0.7742 . ?
N5 C4 1.346(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(12) . ?
C2 C5 1.405(10) . ?
C6 H6 0.9800 . ?
C6 C7 1.537(11) . ?
C7 H7 0.9800 . ?
C7 C8 1.503(11) . ?
C8 H8 0.9800 . ?
C8 C9 1.536(11) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
P2 O25 1.612(5) . ?
P2 O26 1.498(6) . ?
P2 O27 1.521(6) . ?
P2 O28 1.509(6) . ?
O21 C26 1.434(9) . ?
O21 C29 1.447(9) . ?
O22 C23 1.234(10) . ?
O23 H23 0.8200 . ?
O23 C27 1.414(9) . ?
O24 H24 0.8200 . ?
O24 C28 1.408(9) . ?
O25 C30 1.434(9) . ?
N24 C24 1.316(10) . ?
N24 C25 1.360(10) . ?
N31 C21 1.385(10) . ?
N31 C25 1.374(10) . ?
N31 C26 1.448(10) . ?
N38 H38 0.8600 . ?
N38 C23 1.401(10) . ?
N38 C24 1.379(10) . ?
N44 H44A 0.8549 . ?
N44 H44B 0.8433 . ?
N44 C24 1.356(10) . ?
N53 C21 1.298(10) . ?
N53 C22 1.384(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(12) . ?
C22 C25 1.388(10) . ?
C26 H26 0.9800 . ?
C26 C27 1.534(11) . ?
C27 H27 0.9800 . ?
C27 C28 1.515(11) . ?
C28 H28 0.9800 . ?
C28 C29 1.543(11) . ?
C29 H29 0.9800 . ?
C29 C30 1.513(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Na1 H4WA 2.5569 . ?
Na1 H5WA 2.2420 . ?
Na1 H6WA 2.5297 . ?
Na2 H2WB 2.5851 . ?
Na2 H6WB 1.7499 . ?
Na3 H10D 2.6164 . ?
Na4 H5WA 1.6724 . ?
O1W H1WA 0.8493 . ?
O1W H1WB 0.8504 . ?
O2W H2WA 0.8506 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8507 . ?
O4W H4WB 0.8502 . ?
O5W H5WA 0.8496 . ?
O5W H5WB 0.8487 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8502 . ?
O7W H7WA 0.8506 . ?
O7W H7WB 0.8497 . ?
O8W H8WA 0.8506 . ?
O8W H8WB 0.8498 . ?
O9W H9WA 0.8505 . ?
O9W H9WB 0.8505 . ?
O10W H10C 0.8500 . ?
O10W H10D 0.8498 . ?
O11W H11A 0.8630 . ?
O11W H11B 1.0348 . ?
O12W H12A 0.8504 . ?
O12W H12B 0.8361 . ?
O13W H13A 0.8499 . ?
O13W H13B 0.8504 . ?
O14W H14A 0.8500 . ?
O14W H14B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 P1 O5 103.5(3) . . ?
O6 P1 O7 113.2(3) . . ?
O6 P1 O8 113.3(3) . . ?
O7 P1 O5 108.1(3) . . ?
O7 P1 O8 111.9(3) . . ?
O8 P1 O5 106.1(3) . . ?
C6 O1 C9 110.8(6) . . ?
C7 O3 H3 113(4) . . ?
C8 O4 H4 109.5 . . ?
C10 O5 P1 116.2(5) . . ?
C1 N1 C5 105.9(6) . . ?
C1 N1 C6 126.5(7) . . ?
C5 N1 C6 127.6(7) . . ?
C1 N2 C2 104.3(7) . . ?
C3 N3 H3A 117(6) . . ?
C3 N3 C4 124.3(7) . . ?
C4 N3 H3A 118(6) . . ?
C4 N4 C5 111.9(7) . . ?
H5A N5 H5B 117.4 . . ?
C4 N5 H5A 118.1 . . ?
C4 N5 H5B 124.2 . . ?
N1 C1 H1 122.7 . . ?
N2 C1 N1 114.6(7) . . ?
N2 C1 H1 122.7 . . ?
N2 C2 C5 109.8(7) . . ?
C3 C2 N2 131.4(7) . . ?
C3 C2 C5 118.8(7) . . ?
O2 C3 N3 117.4(7) . . ?
O2 C3 C2 130.2(8) . . ?
C2 C3 N3 112.4(7) . . ?
N4 C4 N3 124.3(7) . . ?
N4 C4 N5 121.1(7) . . ?
N5 C4 N3 114.6(7) . . ?
N1 C5 C2 105.3(7) . . ?
N4 C5 N1 126.6(7) . . ?
N4 C5 C2 128.1(8) . . ?
O1 C6 N1 107.8(6) . . ?
O1 C6 H6 109.8 . . ?
O1 C6 C7 105.5(6) . . ?
N1 C6 H6 109.8 . . ?
N1 C6 C7 114.0(6) . . ?
C7 C6 H6 109.8 . . ?
O3 C7 C6 108.7(6) . . ?
O3 C7 H7 109.6 . . ?
O3 C7 C8 116.3(6) . . ?
C6 C7 H7 109.6 . . ?
C8 C7 C6 102.9(6) . . ?
C8 C7 H7 109.6 . . ?
O4 C8 C7 108.2(6) . . ?
O4 C8 H8 111.3 . . ?
O4 C8 C9 111.6(6) . . ?
C7 C8 H8 111.3 . . ?
C7 C8 C9 102.9(6) . . ?
C9 C8 H8 111.3 . . ?
O1 C9 C8 106.0(6) . . ?
O1 C9 H9 108.3 . . ?
O1 C9 C10 110.4(6) . . ?
C8 C9 H9 108.3 . . ?
C10 C9 C8 115.2(7) . . ?
C10 C9 H9 108.3 . . ?
O5 C10 C9 112.5(6) . . ?
O5 C10 H10A 109.1 . . ?
O5 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O26 P2 O25 103.5(3) . . ?
O26 P2 O27 113.3(3) . . ?
O26 P2 O28 113.0(3) . . ?
O27 P2 O25 106.8(3) . . ?
O28 P2 O25 106.7(3) . . ?
O28 P2 O27 112.7(3) . . ?
C26 O21 C29 109.9(6) . . ?
C27 O23 H23 109.5 . . ?
C28 O24 H24 109.5 . . ?
C30 O25 P2 115.5(4) . . ?
C24 N24 C25 111.3(7) . . ?
C21 N31 C26 127.6(6) . . ?
C25 N31 C21 105.6(6) . . ?
C25 N31 C26 126.8(6) . . ?
C23 N38 H38 117.6 . . ?
C24 N38 H38 117.6 . . ?
C24 N38 C23 124.8(7) . . ?
H44A N44 H44B 115.9 . . ?
C24 N44 H44A 119.9 . . ?
C24 N44 H44B 118.7 . . ?
C21 N53 C22 104.7(7) . . ?
N31 C21 H21 123.2 . . ?
N53 C21 N31 113.5(7) . . ?
N53 C21 H21 123.2 . . ?
N53 C22 C23 131.2(7) . . ?
N53 C22 C25 110.3(7) . . ?
C25 C22 C23 118.4(7) . . ?
O22 C23 N38 118.4(7) . . ?
O22 C23 C22 129.6(8) . . ?
N38 C23 C22 111.9(7) . . ?
N24 C24 N38 124.2(7) . . ?
N24 C24 N44 119.6(7) . . ?
N44 C24 N38 116.2(7) . . ?
N24 C25 N31 125.0(7) . . ?
N24 C25 C22 129.1(7) . . ?
N31 C25 C22 105.9(6) . . ?
O21 C26 N31 107.5(6) . . ?
O21 C26 H26 109.7 . . ?
O21 C26 C27 105.4(6) . . ?
N31 C26 H26 109.7 . . ?
N31 C26 C27 114.5(6) . . ?
C27 C26 H26 109.7 . . ?
O23 C27 C26 108.3(6) . . ?
O23 C27 H27 110.5 . . ?
O23 C27 C28 114.8(6) . . ?
C26 C27 H27 110.5 . . ?
C28 C27 C26 101.9(6) . . ?
C28 C27 H27 110.5 . . ?
O24 C28 C27 107.9(6) . . ?
O24 C28 H28 111.6 . . ?
O24 C28 C29 111.2(7) . . ?
C27 C28 H28 111.6 . . ?
C27 C28 C29 102.5(6) . . ?
C29 C28 H28 111.6 . . ?
O21 C29 C28 106.0(6) . . ?
O21 C29 H29 108.2 . . ?
O21 C29 C30 110.0(6) . . ?
C28 C29 H29 108.2 . . ?
C30 C29 C28 115.9(7) . . ?
C30 C29 H29 108.2 . . ?
O25 C30 C29 111.4(6) . . ?
O25 C30 H30A 109.3 . . ?
O25 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
H4WA Na1 H5WA 74.1 . . ?
H4WA Na1 H6WA 103.6 . . ?
H5WA Na1 H6WA 139.1 . . ?
H2WB Na2 H6WB 83.8 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.6 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WA O8W H8WB 109.4 . . ?
H9WA O9W H9WB 109.4 . . ?
H10C O10W H10D 109.5 . . ?
H11A O11W H11B 112.9 . . ?
H12A O12W H12B 124.3 . . ?
H13A O13W H13B 109.5 . . ?
H14A O14W H14B 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O28 1.08(8) 1.78(8) 2.727(8) 144(6) .
O4 H4 O26 0.82 1.91 2.725(8) 173.4 1_455
N3 H3A O8 0.91(9) 1.82(9) 2.717(9) 168(8) 4_646
N5 H5B O7W 0.77 2.13 2.899(10) 177.4 .
C6 H6 N4 0.98 2.69 3.067(10) 103.4 .
O23 H23 O8 0.82 1.97 2.723(8) 152.5 1_655
O24 H24 O6 0.82 1.88 2.660(8) 157.3 .
N38 H38 O28 0.86 1.91 2.766(8) 170.7 4_756
N44 H44A O9W 0.85 2.05 2.904(10) 174.9 2_564
C26 H26 N24 0.98 2.63 3.022(10) 104.2 .
C30 H30A O27 0.97 2.69 3.080(9) 104.6 .
O1W H1WA N53 0.85 2.22 3.017(9) 155.4 .
O1W H1WB O7 0.85 1.90 2.699(8) 156.5 4_656
O2W H2WA O27 0.85 1.93 2.774(8) 172.4 .
O2W H2WB O1W 0.85 2.08 2.778(8) 138.7 .
O2W H2WB O12W 0.85 2.54 3.019(12) 116.9 4_656
O3W H3WA O4 0.85 2.16 2.913(8) 147.9 .
O3W H3WB O27 0.85 1.93 2.766(8) 170.1 .
O4W H4WA O6 0.85 2.01 2.837(8) 162.5 2_665
O4W H4WB O28 0.85 1.94 2.762(7) 162.5 .
O5W H5WA O4W 0.85 2.34 3.087(8) 147.4 .
O5W H5WB O4 0.85 2.22 3.059(8) 168.9 .
O5W H5WB O3W 0.85 2.61 3.068(8) 115.0 .
O6W H6WA O27 0.85 2.25 2.957(8) 140.8 .
O6W H6WA O3W 0.85 2.28 2.987(8) 141.0 .
O6W H6WB O13W 0.85 2.67 3.018(9) 106.0 2_665
O7W H7WA O8W 0.85 1.94 2.793(9) 175.3 .
O7W H7WB N24 0.85 2.25 3.043(9) 156.4 2_665
O8W H8WB O3 0.85 2.28 2.827(8) 122.2 3_457
O9W H9WA O8 0.85 2.01 2.842(8) 167.1 4_546
O9W H9WA O23 0.85 2.51 3.022(8) 119.7 4_646
O9W H9WB O7W 0.85 2.05 2.866(8) 160.3 3_457
O10W H10C O26 0.85 1.91 2.745(8) 168.3 4_746
O10W H10D O2 0.85 1.89 2.716(8) 165.2 .
O11W H11A O6 0.86 1.86 2.710(8) 168.1 .
O11W H11B O22 1.03 1.76 2.773(8) 166.3 4_746
O12W H12A O27 0.85 2.17 2.796(12) 130.0 4_646
O12W H12B N2 0.84 2.40 3.139(14) 147.2 .
O13W H13A O12W 0.85 1.87 2.682(12) 160.7 .
O13W H13B O14W 0.85 2.06 2.798(8) 144.5 .
O14W H14A O26 0.85 2.05 2.766(8) 141.8 2_664
O14W H14B O7 0.85 2.20 2.840(8) 132.0 .

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 2 1 0.1054 0.0000 2.0000 1.0000 0.0713 -0.0037 0.0193
0 -2 -1 0.1054 -0.0000 -2.0000 -1.0000 -0.0713 0.0037 -0.0193
2 2 1 0.0915 2.0000 2.0000 1.0000 0.0398 0.0765 0.1509
-3 -2 -1 0.1145 -3.0000 -2.0000 -1.0000 -0.0241 -0.1167 -0.2168
0 0 -1 0.0275 -0.0000 -0.0000 -1.0000 -0.0182 -0.0240 0.0102
0 0 1 0.0275 0.0000 0.0000 1.0000 0.0182 0.0240 -0.0102
1 -2 -1 0.1468 1.0000 -2.0000 -1.0000 -0.0871 0.0438 0.0466
-1 2 1 0.1468 -1.0000 2.0000 1.0000 0.0871 -0.0438 -0.0466
# start Validation Reply Form

_vrf_PLAT780_I                   
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: This unclear alert probably is caused by the presence of sodium
ions which do not form a proper covalent bonds with other moieties in the 
structure.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 987999'
