# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1953902'
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H5 N3 Na O5 Rb'
_chemical_formula_sum            'C3 H5 N3 Na O5 Rb'
_chemical_formula_weight         271.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
Rb Rb -0.9393 2.9676 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   15.829(18)
_cell_length_b                   3.964(5)
_cell_length_c                   13.068(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     820.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0192
_exptl_absorpt_coefficient_mu    6.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          1.0000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6051
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1321
_reflns_number_total             1862
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(13)
_refine_ls_extinction_coef       0.0131(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1017
_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 O(H,H,H,H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B,H4A,H4B,H2)
;
_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
Rb1 Rb 0.15254(3) 0.52641(11) 0.55251(6) 0.0345(2) Uani 1 d . . .
Na1 Na 0.32043(19) -0.0010(5) 0.4002(2) 0.0333(6) Uani 1 d . . .
C1 C 0.1407(4) 0.9328(18) 0.2990(6) 0.0253(15) Uani 1 d . . .
C2 C 0.1617(3) 0.6944(15) 0.1391(4) 0.0277(12) Uani 1 d . . .
C3 C 0.0254(4) 0.9201(14) 0.1865(5) 0.0262(12) Uani 1 d . . .
O1 O -0.0497(2) 0.9784(8) 0.1609(3) 0.0337(11) Uani 1 d . . .
O2 O 0.2047(3) 0.5544(10) 0.0707(4) 0.0383(12) Uani 1 d . . .
O3 O 0.1681(3) 1.0027(9) 0.3877(4) 0.0339(13) Uani 1 d . . .
N1 N 0.0565(3) 1.0046(10) 0.2798(4) 0.0263(12) Uani 1 d . . .
N2 N 0.0780(3) 0.7682(12) 0.1179(4) 0.0316(11) Uani 1 d . . .
N3 N 0.1918(2) 0.7811(12) 0.2303(4) 0.0286(10) Uani 1 d . . .
O4 O 0.4791(3) 0.0279(7) 0.4146(3) 0.0346(12) Uani 1 d . . .
O5 O 0.3334(3) 0.4865(9) 0.3119(5) 0.0366(15) Uani 1 d . . .
H5A H 0.3775 0.4487 0.2798 0.044 Uiso 1 d . . R
H5B H 0.2923 0.5679 0.2771 0.044 Uiso 1 d . . R
H4A H 0.4997 -0.1621 0.4016 0.044 Uiso 1 d . . R
H4B H 0.5069 0.1633 0.3848 0.044 Uiso 1 d . . R
H2 H 0.0531 0.6880 0.0506 0.044 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
Rb1 Na1 3.812(4) 1_565 ?
Rb1 Na1 3.923(4) . ?
Rb1 C1 3.689(9) . ?
Rb1 C2 3.414(6) 3_545 ?
Rb1 O1 2.942(4) 2_565 ?
Rb1 O1 2.916(4) 2_575 ?
Rb1 O2 2.943(5) 3_545 ?
Rb1 O2 3.089(5) 3 ?
Rb1 O3 2.874(5) . ?
Rb1 O3 3.001(5) 1_545 ?
Rb1 N3 3.523(5) 3_545 ?
Rb1 O4 3.291(6) 4_455 ?
Na1 Rb1 3.812(4) 1_545 ?
Na1 Rb1 4.565(6) 3_544 ?
Na1 Na1 3.964(5) 1_545 ?
Na1 Na1 3.963(5) 1_565 ?
Na1 O2 2.273(6) 3_545 ?
Na1 O3 2.417(7) 1_545 ?
Na1 O4 2.522(7) . ?
Na1 O5 2.260(6) . ?
Na1 O5 2.345(6) 1_545 ?
C1 O3 1.268(9) . ?
C1 N1 1.387(8) . ?
C1 N3 1.350(8) . ?
C2 Rb1 3.414(6) 3_554 ?
C2 O2 1.253(7) . ?
C2 N2 1.385(6) . ?
C2 N3 1.329(6) . ?
C3 O1 1.257(7) . ?
C3 N1 1.357(9) . ?
C3 N2 1.362(7) . ?
O1 Rb1 2.916(4) 2_574 ?
O1 Rb1 2.942(4) 2_564 ?
O2 Rb1 3.089(5) 3_544 ?
O2 Rb1 2.943(5) 3_554 ?
O2 Na1 2.273(6) 3_554 ?
O3 Rb1 3.001(5) 1_565 ?
O3 Na1 2.417(7) 1_565 ?
N3 Rb1 3.523(5) 3_554 ?
O4 Rb1 3.291(6) 4 ?
O5 Na1 2.345(6) 1_565 ?

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
Na1 Rb1 Na1 61.63(9) 1_565 . ?
C1 Rb1 Na1 79.13(13) . . ?
C1 Rb1 Na1 49.60(12) . 1_565 ?
C2 Rb1 Na1 51.63(13) 3_545 . ?
C2 Rb1 Na1 76.22(13) 3_545 1_565 ?
C2 Rb1 C1 120.63(14) 3_545 . ?
C2 Rb1 N3 22.02(10) 3_545 3_545 ?
O1 Rb1 Na1 108.16(11) 2_575 1_565 ?
O1 Rb1 Na1 169.36(8) 2_575 . ?
O1 Rb1 Na1 166.17(8) 2_565 1_565 ?
O1 Rb1 Na1 104.86(11) 2_565 . ?
O1 Rb1 C1 134.52(14) 2_565 . ?
O1 Rb1 C1 96.54(15) 2_575 . ?
O1 Rb1 C2 125.39(14) 2_575 3_545 ?
O1 Rb1 C2 93.15(14) 2_565 3_545 ?
O1 Rb1 O1 85.15(14) 2_575 2_565 ?
O1 Rb1 O2 144.80(14) 2_575 3_545 ?
O1 Rb1 O2 87.33(14) 2_565 3_545 ?
O1 Rb1 O2 85.12(14) 2_575 3 ?
O1 Rb1 O2 145.94(14) 2_565 3 ?
O1 Rb1 O3 149.26(13) 2_575 1_545 ?
O1 Rb1 O3 85.43(15) 2_565 1_545 ?
O1 Rb1 N3 104.83(14) 2_575 3_545 ?
O1 Rb1 N3 83.21(13) 2_565 3_545 ?
O1 Rb1 O4 75.97(13) 2_565 4_455 ?
O1 Rb1 O4 81.05(13) 2_575 4_455 ?
O2 Rb1 Na1 84.52(12) 3 . ?
O2 Rb1 Na1 79.59(13) 3_545 1_565 ?
O2 Rb1 Na1 35.13(11) 3_545 . ?
O2 Rb1 Na1 36.60(10) 3 1_565 ?
O2 Rb1 C1 112.89(14) 3_545 . ?
O2 Rb1 C1 79.06(15) 3 . ?
O2 Rb1 C2 66.78(15) 3 3_545 ?
O2 Rb1 C2 21.11(12) 3_545 3_545 ?
O2 Rb1 O2 82.13(14) 3_545 3 ?
O2 Rb1 O3 63.59(13) 3_545 1_545 ?
O2 Rb1 N3 40.05(12) 3_545 3_545 ?
O2 Rb1 N3 67.97(13) 3 3_545 ?
O2 Rb1 O4 134.15(11) 3 4_455 ?
O2 Rb1 O4 130.01(11) 3_545 4_455 ?
O3 Rb1 Na1 84.95(12) . . ?
O3 Rb1 Na1 38.01(11) 1_545 . ?
O3 Rb1 Na1 39.34(12) . 1_565 ?
O3 Rb1 Na1 84.73(12) 1_545 1_565 ?
O3 Rb1 C1 70.23(17) 1_545 . ?
O3 Rb1 C1 17.17(14) . . ?
O3 Rb1 C2 115.32(15) . 3_545 ?
O3 Rb1 C2 84.29(15) 1_545 3_545 ?
O3 Rb1 O1 88.26(14) . 2_575 ?
O3 Rb1 O1 148.70(13) . 2_565 ?
O3 Rb1 O2 117.64(13) 1_545 3 ?
O3 Rb1 O2 114.35(14) . 3_545 ?
O3 Rb1 O2 63.26(14) . 3 ?
O3 Rb1 O3 84.81(16) . 1_545 ?
O3 Rb1 N3 103.00(14) 1_545 3_545 ?
O3 Rb1 N3 127.99(14) . 3_545 ?
O3 Rb1 O4 72.78(12) . 4_455 ?
O3 Rb1 O4 68.29(12) 1_545 4_455 ?
N3 Rb1 Na1 73.36(12) 3_545 . ?
N3 Rb1 Na1 89.56(12) 3_545 1_565 ?
N3 Rb1 C1 138.44(13) 3_545 . ?
O4 Rb1 Na1 104.62(12) 4_455 . ?
O4 Rb1 Na1 109.14(12) 4_455 1_565 ?
O4 Rb1 C1 59.63(13) 4_455 . ?
O4 Rb1 C2 151.00(12) 4_455 3_545 ?
O4 Rb1 N3 157.88(10) 4_455 3_545 ?
Rb1 Na1 Rb1 126.62(7) 1_545 3_544 ?
Rb1 Na1 Rb1 123.75(7) . 3_544 ?
Rb1 Na1 Rb1 61.63(9) 1_545 . ?
Rb1 Na1 Na1 119.43(5) 1_545 1_565 ?
Rb1 Na1 Na1 122.20(5) . 1_545 ?
Rb1 Na1 Na1 60.57(5) 1_545 1_545 ?
Rb1 Na1 Na1 57.80(5) . 1_565 ?
Na1 Na1 Rb1 88.64(2) 1_565 3_544 ?
Na1 Na1 Rb1 91.36(2) 1_545 3_544 ?
Na1 Na1 Na1 180.00(17) 1_565 1_545 ?
O2 Na1 Rb1 54.11(13) 3_545 1_545 ?
O2 Na1 Rb1 171.62(14) 3_545 3_544 ?
O2 Na1 Rb1 48.15(12) 3_545 . ?
O2 Na1 Na1 84.46(12) 3_545 1_565 ?
O2 Na1 Na1 95.54(12) 3_545 1_545 ?
O2 Na1 O3 83.74(19) 3_545 1_545 ?
O2 Na1 O4 95.59(18) 3_545 . ?
O2 Na1 O5 125.5(2) 3_545 1_545 ?
O3 Na1 Rb1 48.91(12) 1_545 1_545 ?
O3 Na1 Rb1 49.87(12) 1_545 . ?
O3 Na1 Rb1 91.48(14) 1_545 3_544 ?
O3 Na1 Na1 89.66(9) 1_545 1_565 ?
O3 Na1 Na1 90.34(9) 1_545 1_545 ?
O3 Na1 O4 177.04(14) 1_545 . ?
O4 Na1 Rb1 88.83(13) . 3_544 ?
O4 Na1 Rb1 127.80(13) . . ?
O4 Na1 Rb1 132.69(13) . 1_545 ?
O4 Na1 Na1 92.60(8) . 1_545 ?
O4 Na1 Na1 87.40(8) . 1_565 ?
O5 Na1 Rb1 140.39(18) 1_545 . ?
O5 Na1 Rb1 83.82(18) 1_545 1_545 ?
O5 Na1 Rb1 82.25(18) . . ?
O5 Na1 Rb1 138.60(18) . 1_545 ?
O5 Na1 Rb1 57.51(18) . 3_544 ?
O5 Na1 Rb1 61.48(18) 1_545 3_544 ?
O5 Na1 Na1 29.99(18) 1_545 1_545 ?
O5 Na1 Na1 150.01(18) 1_545 1_565 ?
O5 Na1 Na1 148.75(19) . 1_545 ?
O5 Na1 Na1 31.25(19) . 1_565 ?
O5 Na1 O2 115.7(2) . 3_545 ?
O5 Na1 O3 93.39(19) 1_545 1_545 ?
O5 Na1 O3 92.92(19) . 1_545 ?
O5 Na1 O4 89.35(18) 1_545 . ?
O5 Na1 O4 84.76(18) . . ?
O5 Na1 O5 118.8(4) . 1_545 ?
O3 C1 Rb1 42.0(3) . . ?
O3 C1 N1 116.7(6) . . ?
O3 C1 N3 120.0(6) . . ?
N1 C1 Rb1 107.5(4) . . ?
N3 C1 Rb1 111.9(4) . . ?
N3 C1 N1 123.2(6) . . ?
O2 C2 Rb1 57.7(3) . 3_554 ?
O2 C2 N2 118.1(5) . . ?
O2 C2 N3 124.0(5) . . ?
N2 C2 Rb1 132.6(4) . 3_554 ?
N3 C2 Rb1 83.6(3) . 3_554 ?
N3 C2 N2 117.9(5) . . ?
O1 C3 N1 122.4(6) . . ?
O1 C3 N2 118.9(6) . . ?
N1 C3 N2 118.6(5) . . ?
Rb1 O1 Rb1 85.15(14) 2_574 2_564 ?
C3 O1 Rb1 121.8(3) . 2_564 ?
C3 O1 Rb1 141.4(3) . 2_574 ?
Rb1 O2 Rb1 82.13(14) 3_554 3_544 ?
Na1 O2 Rb1 96.72(17) 3_554 3_554 ?
Na1 O2 Rb1 89.29(14) 3_554 3_544 ?
C2 O2 Rb1 101.2(4) . 3_554 ?
C2 O2 Rb1 138.8(4) . 3_544 ?
C2 O2 Na1 130.2(4) . 3_554 ?
Rb1 O3 Rb1 84.81(16) . 1_565 ?
Na1 O3 Rb1 92.13(15) 1_565 1_565 ?
Na1 O3 Rb1 91.75(16) 1_565 . ?
C1 O3 Rb1 120.8(4) . . ?
C1 O3 Rb1 141.2(4) . 1_565 ?
C1 O3 Na1 113.7(4) . 1_565 ?
C3 N1 C1 117.4(6) . . ?
C3 N2 C2 123.1(4) . . ?
C1 N3 Rb1 137.3(4) . 3_554 ?
C2 N3 Rb1 74.4(3) . 3_554 ?
C2 N3 C1 119.8(5) . . ?
Na1 O4 Rb1 150.32(19) . 4 ?
Na1 O5 Na1 118.8(4) . 1_565 ?

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
O5 H5B N3 0.86 1.90 2.743(7) 166.7 .
O4 H4A N1 0.84 2.28 3.009(6) 146.3 4
O4 H4B N1 0.80 2.06 2.835(6) 165.7 4_565
N2 H2 O4 1.02 1.95 2.963(7) 172.3 3_554

_olex2_submission_special_instructions 'No special instructions were received'
