# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Robin Hicks'
_publ_contact_author_email       RHICKS@UVIC.CA

_publ_section_title              
;
Structure and magnetism of a stable radical clathrate
hydrate. Strong magnetic interactions derived from ?-stacking within
ice-like channels
;
loop_
_publ_author_name
'Robin Hicks'
'Joe B Gilroy'
'Martin T Lemaire'
'Brian O Patrick'

# Attachment 'rh012_revised.cif'

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 729922'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            "C10 H38 N8 Na2 O19'"
_chemical_formula_weight         620.46

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9263(11)
_cell_length_b                   6.4164(4)
_cell_length_c                   20.1881(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.039(3)
_cell_angle_gamma                90.00
_cell_volume                     2807.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3396
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.88

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19113
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.12
_reflns_number_total             4975
_reflns_number_gt                2959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4975
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.91311(14) 0.6347(5) 0.87968(14) 0.0268(8) Uani 1 1 d . . .
H1A H 0.9518 0.6455 0.9189 0.040 Uiso 0.50 1 calc PR . .
H1B H 0.8900 0.5124 0.8862 0.040 Uiso 0.50 1 calc PR . .
H1C H 0.8883 0.7605 0.8778 0.040 Uiso 0.50 1 calc PR . .
H1D H 0.8683 0.6334 0.8697 0.040 Uiso 0.50 1 calc PR . .
H1E H 0.9301 0.7665 0.9024 0.040 Uiso 0.50 1 calc PR . .
H1F H 0.9317 0.5184 0.9109 0.040 Uiso 0.50 1 calc PR . .
C2 C 0.99878(12) 0.5943(4) 0.76022(13) 0.0141(6) Uani 1 1 d . . .
C3 C 1.06620(12) 0.5918(4) 0.76386(14) 0.0152(6) Uani 1 1 d . . .
C4 C 0.85138(13) 0.5569(5) 0.62587(13) 0.0232(7) Uani 1 1 d . . .
H4A H 0.8237 0.4404 0.6260 0.035 Uiso 1 1 calc R . .
H4B H 0.8718 0.5311 0.5909 0.035 Uiso 1 1 calc R . .
H4C H 0.8274 0.6861 0.6143 0.035 Uiso 1 1 calc R . .
C5 C 0.87996(13) 0.5961(4) 0.75206(14) 0.0149(6) Uani 1 1 d . . .
C6 C 0.61408(13) 0.1004(4) 0.73206(14) 0.0146(6) Uani 1 1 d . . .
C7 C 0.65051(12) 0.0731(5) 0.85966(14) 0.0234(7) Uani 1 1 d . . .
H7A H 0.6329 0.0641 0.8978 0.035 Uiso 0.50 1 calc PR . .
H7B H 0.6766 0.1974 0.8661 0.035 Uiso 0.50 1 calc PR . .
H7C H 0.6754 -0.0514 0.8600 0.035 Uiso 0.50 1 calc PR . .
H7D H 0.6904 0.0760 0.8515 0.035 Uiso 0.50 1 calc PR . .
H7E H 0.6467 -0.0573 0.8832 0.035 Uiso 0.50 1 calc PR . .
H7F H 0.6479 0.1915 0.8892 0.035 Uiso 0.50 1 calc PR . .
C8 C 0.49783(12) 0.1011(4) 0.73471(13) 0.0129(6) Uani 1 1 d . . .
C9 C 0.43224(12) 0.0998(4) 0.73679(14) 0.0147(6) Uani 1 1 d . . .
C10 C 0.57298(13) 0.1352(5) 0.60481(14) 0.0260(7) Uani 1 1 d . . .
H10A H 0.5886 0.2749 0.6004 0.039 Uiso 1 1 calc R . .
H10B H 0.5335 0.1135 0.5675 0.039 Uiso 1 1 calc R . .
H10C H 0.6028 0.0307 0.6008 0.039 Uiso 1 1 calc R . .
N1 N 0.92679(10) 0.6137(3) 0.81435(11) 0.0169(5) Uani 1 1 d . . .
N2 N 0.98822(10) 0.6084(4) 0.82056(11) 0.0182(6) Uani 1 1 d . . .
N3 N 0.95797(10) 0.5796(3) 0.69621(11) 0.0166(5) Uani 1 1 d . . .
N4 N 0.89767(10) 0.5762(3) 0.69481(11) 0.0157(5) Uani 1 1 d . . .
N5 N 0.60083(10) 0.0866(3) 0.79283(11) 0.0151(5) Uani 1 1 d . . .
N6 N 0.54216(10) 0.0907(3) 0.79655(11) 0.0156(5) Uani 1 1 d . . .
N7 N 0.50436(10) 0.1124(4) 0.67183(11) 0.0169(5) Uani 1 1 d . . .
N8 N 0.56415(10) 0.1152(3) 0.67263(11) 0.0159(5) Uani 1 1 d . . .
O1 O 1.10558(9) 0.5629(3) 0.82251(10) 0.0237(5) Uani 1 1 d . . .
O2 O 1.07676(8) 0.6210(3) 0.70759(10) 0.0239(5) Uani 1 1 d . . .
O3 O 0.82509(9) 0.5991(3) 0.74861(9) 0.0190(4) Uani 1 1 d . . .
O4 O 0.66746(9) 0.1001(3) 0.73080(9) 0.0200(5) Uani 1 1 d . . .
O5 O 0.42599(9) 0.1171(3) 0.79521(10) 0.0250(5) Uani 1 1 d . . .
O6 O 0.38998(8) 0.0798(3) 0.67902(9) 0.0207(5) Uani 1 1 d . . .
O7 O 0.67374(10) 0.6028(3) 0.65919(12) 0.0196(5) Uani 1 1 d . . .
H7G H 0.6464(15) 0.612(5) 0.6752(15) 0.025(10) Uiso 1 1 d . . .
H7H H 0.6560(16) 0.604(5) 0.6166(18) 0.050(12) Uiso 1 1 d . . .
O8 O 0.72639(12) 0.5926(3) 0.81341(11) 0.0192(5) Uani 1 1 d . . .
H8A H 0.6955(14) 0.589(5) 0.8173(15) 0.017(10) Uiso 1 1 d . . .
H8B H 0.7507(18) 0.608(6) 0.853(2) 0.069(15) Uiso 1 1 d . . .
O9 O 0.76995(11) 0.0941(3) 0.65740(12) 0.0201(5) Uani 1 1 d . . .
H9A H 0.8067(16) 0.080(5) 0.6655(16) 0.039(12) Uiso 1 1 d . . .
H9B H 0.7552(14) 0.094(5) 0.6142(17) 0.033(10) Uiso 1 1 d . . .
O10 O 0.80818(10) 0.1016(3) 0.81056(11) 0.0207(5) Uani 1 1 d . . .
H10D H 0.8432(18) 0.124(6) 0.8096(19) 0.064(15) Uiso 1 1 d . . .
H10E H 0.8083(16) 0.099(6) 0.8520(19) 0.055(13) Uiso 1 1 d . . .
O11 O 0.99671(11) 0.6546(3) 0.57258(13) 0.0284(6) Uani 1 1 d . . .
H11A H 1.0125(14) 0.638(5) 0.6178(17) 0.037(10) Uiso 1 1 d . . .
H11B H 1.0247(18) 0.661(6) 0.5554(19) 0.063(15) Uiso 1 1 d . . .
O12 O 1.07579(11) 0.8325(4) 0.99575(12) 0.0312(6) Uani 1 1 d . . .
H12A H 1.0529(17) 0.925(6) 0.9696(18) 0.055(13) Uiso 1 1 d . . .
H12B H 1.0794(19) 0.723(8) 0.973(2) 0.091(17) Uiso 1 1 d . . .
O13 O 0.79528(11) 0.6732(4) 0.95665(12) 0.0278(6) Uani 1 1 d . . .
H13A H 0.8237(14) 0.634(5) 0.9845(15) 0.019(10) Uiso 1 1 d . . .
H13B H 0.7952(16) 0.805(6) 0.9599(17) 0.055(13) Uiso 1 1 d . . .
O14 O 0.79948(13) 0.1043(4) 0.95023(12) 0.0286(6) Uani 1 1 d . . .
H14A H 0.7784(17) 0.173(6) 0.9644(18) 0.054(15) Uiso 1 1 d . . .
H14B H 0.8356(18) 0.128(6) 0.9701(19) 0.056(14) Uiso 1 1 d . . .
O15 O 0.73141(12) 0.3886(4) 1.00897(11) 0.0278(5) Uani 1 1 d . . .
H15A H 0.6934(19) 0.410(6) 0.9959(19) 0.067(15) Uiso 1 1 d . . .
H15B H 0.7498(16) 0.495(6) 0.9964(16) 0.052(12) Uiso 1 1 d . . .
O16 O 0.60660(11) 0.4813(4) 0.95290(11) 0.0258(5) Uani 1 1 d . . .
H16A H 0.6020(17) 0.518(6) 0.905(2) 0.067(13) Uiso 1 1 d . . .
H16B H 0.5836(19) 0.395(6) 0.949(2) 0.064(16) Uiso 1 1 d . . .
O17 O 0.48170(12) 0.6596(3) 0.56665(13) 0.0284(6) Uani 1 1 d . . .
H17A H 0.4931(16) 0.640(5) 0.6090(18) 0.044(12) Uiso 1 1 d . . .
H17B H 0.5129(19) 0.667(6) 0.557(2) 0.071(18) Uiso 1 1 d . . .
O18 O 0.58654(11) 0.6566(4) 0.51963(12) 0.0320(6) Uani 1 1 d . . .
H18A H 0.5908(18) 0.759(7) 0.496(2) 0.083(17) Uiso 1 1 d . . .
H18B H 0.5715(15) 0.566(5) 0.4929(17) 0.034(11) Uiso 1 1 d . . .
O19 O 0.90681(11) 0.5483(4) 1.05137(11) 0.0252(5) Uani 1 1 d . . .
H19A H 0.9350(17) 0.630(6) 1.0571(18) 0.053(14) Uiso 1 1 d . . .
H19B H 0.9063(15) 0.509(5) 1.0979(18) 0.047(11) Uiso 1 1 d . . .
Na1 Na 0.74383(5) 0.34993(15) 0.73155(5) 0.0163(3) Uani 1 1 d . . .
Na2 Na 0.74433(5) 0.84870(15) 0.73370(5) 0.0164(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0185(19) 0.041(2) 0.0240(18) -0.0002(13) 0.0114(14) 0.0038(14)
C2 0.0121(16) 0.0123(15) 0.0192(16) 0.0027(11) 0.0067(13) 0.0008(12)
C3 0.0125(16) 0.0102(15) 0.0235(17) -0.0004(11) 0.0069(14) -0.0013(11)
C4 0.0168(18) 0.033(2) 0.0201(17) 0.0030(12) 0.0063(14) -0.0016(12)
C5 0.0149(17) 0.0077(15) 0.0236(16) 0.0018(11) 0.0085(13) -0.0001(11)
C6 0.0146(17) 0.0046(15) 0.0261(17) -0.0017(11) 0.0088(13) -0.0004(11)
C7 0.0107(17) 0.031(2) 0.0255(17) -0.0032(12) 0.0022(13) 0.0003(12)
C8 0.0099(16) 0.0107(15) 0.0176(16) -0.0031(10) 0.0037(13) 0.0003(11)
C9 0.0132(16) 0.0083(15) 0.0252(18) -0.0001(11) 0.0101(14) 0.0000(11)
C10 0.0219(19) 0.034(2) 0.0235(17) 0.0017(13) 0.0099(14) -0.0014(13)
N1 0.0096(14) 0.0226(14) 0.0216(14) 0.0009(9) 0.0094(11) 0.0008(10)
N2 0.0105(14) 0.0211(14) 0.0242(14) 0.0009(10) 0.0072(11) 0.0012(10)
N3 0.0111(14) 0.0186(14) 0.0229(14) 0.0030(9) 0.0093(11) 0.0008(10)
N4 0.0074(14) 0.0228(15) 0.0171(13) 0.0007(9) 0.0041(10) -0.0001(10)
N5 0.0072(14) 0.0185(14) 0.0196(13) -0.0014(9) 0.0044(10) 0.0004(10)
N6 0.0122(14) 0.0169(14) 0.0213(13) -0.0026(9) 0.0106(11) -0.0007(10)
N7 0.0080(14) 0.0215(14) 0.0226(14) -0.0021(10) 0.0072(10) 0.0001(10)
N8 0.0120(14) 0.0205(14) 0.0174(13) 0.0014(9) 0.0077(11) -0.0012(10)
O1 0.0120(12) 0.0316(14) 0.0280(13) 0.0067(9) 0.0070(10) 0.0016(9)
O2 0.0119(12) 0.0378(14) 0.0258(12) 0.0016(9) 0.0114(9) 0.0005(9)
O3 0.0096(11) 0.0197(12) 0.0292(11) 0.0013(8) 0.0086(9) 0.0002(8)
O4 0.0120(12) 0.0191(12) 0.0321(12) -0.0032(8) 0.0117(9) 0.0003(8)
O5 0.0143(12) 0.0430(14) 0.0208(12) -0.0042(9) 0.0098(9) -0.0016(9)
O6 0.0100(11) 0.0294(13) 0.0225(12) -0.0048(8) 0.0052(9) -0.0009(8)
O7 0.0148(13) 0.0255(12) 0.0196(13) -0.0007(9) 0.0073(11) 0.0000(9)
O8 0.0099(13) 0.0289(13) 0.0213(13) -0.0005(9) 0.0087(11) -0.0007(9)
O9 0.0125(14) 0.0297(13) 0.0195(13) 0.0007(9) 0.0072(10) 0.0009(9)
O10 0.0152(14) 0.0267(12) 0.0208(13) -0.0009(9) 0.0070(10) -0.0028(9)
O11 0.0254(15) 0.0398(15) 0.0225(14) 0.0005(10) 0.0113(12) 0.0018(10)
O12 0.0277(15) 0.0330(17) 0.0353(14) -0.0024(12) 0.0134(11) 0.0026(11)
O13 0.0229(15) 0.0305(16) 0.0245(13) 0.0010(10) 0.0003(11) 0.0007(11)
O14 0.0221(16) 0.0341(15) 0.0267(13) -0.0042(10) 0.0038(12) 0.0033(12)
O15 0.0204(15) 0.0345(15) 0.0276(13) 0.0020(10) 0.0066(11) -0.0002(11)
O16 0.0236(14) 0.0302(14) 0.0231(13) 0.0008(9) 0.0071(10) -0.0020(11)
O17 0.0306(16) 0.0356(14) 0.0195(14) 0.0002(9) 0.0090(11) 0.0020(10)
O18 0.0370(16) 0.0338(17) 0.0235(13) 0.0000(11) 0.0077(11) -0.0041(11)
O19 0.0235(15) 0.0276(14) 0.0247(13) 0.0002(9) 0.0079(10) 0.0016(10)
Na1 0.0132(6) 0.0137(7) 0.0236(6) -0.0007(4) 0.0081(5) -0.0006(4)
Na2 0.0133(6) 0.0144(7) 0.0231(6) -0.0001(4) 0.0080(5) -0.0001(4)

_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
C1 N1 1.458(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 N2 1.320(3) . ?
C2 N3 1.329(3) . ?
C2 C3 1.523(4) . ?
C3 O1 1.247(3) . ?
C3 O2 1.250(3) . ?
C4 N4 1.454(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.237(3) . ?
C5 N4 1.350(3) . ?
C5 N1 1.366(3) . ?
C6 O4 1.232(3) . ?
C6 N5 1.360(3) . ?
C6 N8 1.365(3) . ?
C7 N5 1.457(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 0.9800 . ?
C8 N7 1.328(3) . ?
C8 N6 1.330(3) . ?
C8 C9 1.518(4) . ?
C9 O5 1.238(3) . ?
C9 O6 1.256(3) . ?
C10 N8 1.453(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 N2 1.373(3) . ?
N3 N4 1.374(3) . ?
N5 N6 1.372(3) . ?
N7 N8 1.366(3) . ?
O3 Na2 2.392(2) . ?
O3 Na1 2.393(2) . ?
O4 Na1 2.370(2) . ?
O4 Na2 2.376(2) 1_545 ?
O7 Na2 2.405(2) . ?
O7 Na1 2.412(2) . ?
O7 H7G 0.80(3) . ?
O7 H7H 0.82(3) . ?
O8 Na1 2.397(2) . ?
O8 Na2 2.427(2) . ?
O8 H8A 0.74(3) . ?
O8 H8B 0.82(4) . ?
O9 Na2 2.406(2) 1_545 ?
O9 Na1 2.425(2) . ?
O9 H9A 0.81(3) . ?
O9 H9B 0.83(3) . ?
O10 Na2 2.388(2) 1_545 ?
O10 Na1 2.392(2) . ?
O10 H10D 0.82(4) . ?
O10 H10E 0.84(4) . ?
O11 H11A 0.87(3) . ?
O11 H11B 0.82(4) . ?
O12 H12A 0.85(4) . ?
O12 H12B 0.86(5) . ?
O13 H13A 0.75(3) . ?
O13 H13B 0.85(4) . ?
O14 H14A 0.77(4) . ?
O14 H14B 0.81(4) . ?
O15 H15A 0.83(4) . ?
O15 H15B 0.88(4) . ?
O16 H16A 0.97(4) . ?
O16 H16B 0.75(4) . ?
O17 H17A 0.82(3) . ?
O17 H17B 0.80(4) . ?
O18 H18A 0.84(4) . ?
O18 H18B 0.79(3) . ?
O19 H19A 0.81(4) . ?
O19 H19B 0.98(3) . ?
Na1 Na2 3.2006(14) . ?
Na1 Na2 3.2163(14) 1_545 ?
Na2 O4 2.376(2) 1_565 ?
Na2 O10 2.388(2) 1_565 ?
Na2 O9 2.406(2) 1_565 ?
Na2 Na1 3.2163(14) 1_565 ?
Na2 H7G 2.65(3) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
N1 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N2 C2 N3 128.3(3) . . ?
N2 C2 C3 116.4(2) . . ?
N3 C2 C3 115.3(2) . . ?
O1 C3 O2 126.2(3) . . ?
O1 C3 C2 117.2(2) . . ?
O2 C3 C2 116.7(2) . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 N4 122.5(2) . . ?
O3 C5 N1 122.0(2) . . ?
N4 C5 N1 115.5(2) . . ?
O4 C6 N5 122.3(2) . . ?
O4 C6 N8 122.4(2) . . ?
N5 C6 N8 115.3(2) . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C7 H7D 109.5 . . ?
H7A C7 H7D 141.1 . . ?
H7B C7 H7D 56.3 . . ?
H7C C7 H7D 56.3 . . ?
N5 C7 H7E 109.5 . . ?
H7A C7 H7E 56.3 . . ?
H7B C7 H7E 141.1 . . ?
H7C C7 H7E 56.3 . . ?
H7D C7 H7E 109.5 . . ?
N5 C7 H7F 109.5 . . ?
H7A C7 H7F 56.3 . . ?
H7B C7 H7F 56.3 . . ?
H7C C7 H7F 141.1 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
N7 C8 N6 127.6(2) . . ?
N7 C8 C9 116.6(2) . . ?
N6 C8 C9 115.7(2) . . ?
O5 C9 O6 126.8(3) . . ?
O5 C9 C8 116.7(2) . . ?
O6 C9 C8 116.5(2) . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 N1 N2 123.8(2) . . ?
C5 N1 C1 120.3(2) . . ?
N2 N1 C1 115.9(2) . . ?
C2 N2 N1 114.1(2) . . ?
C2 N3 N4 114.0(2) . . ?
C5 N4 N3 124.2(2) . . ?
C5 N4 C4 119.9(2) . . ?
N3 N4 C4 115.9(2) . . ?
C6 N5 N6 124.0(2) . . ?
C6 N5 C7 120.1(2) . . ?
N6 N5 C7 115.8(2) . . ?
C8 N6 N5 114.4(2) . . ?
C8 N7 N8 114.5(2) . . ?
C6 N8 N7 124.1(2) . . ?
C6 N8 C10 120.0(2) . . ?
N7 N8 C10 115.9(2) . . ?
C5 O3 Na2 138.48(16) . . ?
C5 O3 Na1 136.66(16) . . ?
Na2 O3 Na1 83.97(7) . . ?
C6 O4 Na1 137.32(17) . . ?
C6 O4 Na2 137.26(17) . 1_545 ?
Na1 O4 Na2 85.33(7) . 1_545 ?
Na2 O7 Na1 83.28(7) . . ?
Na2 O7 H7G 99(2) . . ?
Na1 O7 H7G 105(2) . . ?
Na2 O7 H7H 130(2) . . ?
Na1 O7 H7H 130(2) . . ?
H7G O7 H7H 104(3) . . ?
Na1 O8 Na2 83.12(8) . . ?
Na1 O8 H8A 116(2) . . ?
Na2 O8 H8A 118(2) . . ?
Na1 O8 H8B 123(3) . . ?
Na2 O8 H8B 111(3) . . ?
H8A O8 H8B 105(3) . . ?
Na2 O9 Na1 83.49(7) 1_545 . ?
Na2 O9 H9A 105(2) 1_545 . ?
Na1 O9 H9A 114(2) . . ?
Na2 O9 H9B 125(2) 1_545 . ?
Na1 O9 H9B 123(2) . . ?
H9A O9 H9B 105(3) . . ?
Na2 O10 Na1 84.57(7) 1_545 . ?
Na2 O10 H10D 120(3) 1_545 . ?
Na1 O10 H10D 105(3) . . ?
Na2 O10 H10E 116(3) 1_545 . ?
Na1 O10 H10E 119(2) . . ?
H10D O10 H10E 110(3) . . ?
H11A O11 H11B 109(3) . . ?
H12A O12 H12B 112(4) . . ?
H13A O13 H13B 108(3) . . ?
H14A O14 H14B 112(4) . . ?
H15A O15 H15B 109(3) . . ?
H16A O16 H16B 104(4) . . ?
H17A O17 H17B 104(4) . . ?
H18A O18 H18B 107(4) . . ?
H19A O19 H19B 107(3) . . ?
O4 Na1 O10 81.23(8) . . ?
O4 Na1 O3 172.53(8) . . ?
O10 Na1 O3 93.85(8) . . ?
O4 Na1 O8 98.90(8) . . ?
O10 Na1 O8 100.26(8) . . ?
O3 Na1 O8 76.34(8) . . ?
O4 Na1 O7 96.10(8) . . ?
O10 Na1 O7 174.81(10) . . ?
O3 Na1 O7 88.36(7) . . ?
O8 Na1 O7 75.68(8) . . ?
O4 Na1 O9 82.46(7) . . ?
O10 Na1 O9 74.81(8) . . ?
O3 Na1 O9 101.76(8) . . ?
O8 Na1 O9 174.68(10) . . ?
O7 Na1 O9 109.35(9) . . ?
O4 Na1 Na2 132.51(6) . . ?
O10 Na1 Na2 131.16(6) . . ?
O3 Na1 Na2 47.99(5) . . ?
O8 Na1 Na2 48.84(6) . . ?
O7 Na1 Na2 48.27(5) . . ?
O9 Na1 Na2 133.22(7) . . ?
O4 Na1 Na2 47.41(5) . 1_545 ?
O10 Na1 Na2 47.66(6) . 1_545 ?
O3 Na1 Na2 131.83(6) . 1_545 ?
O8 Na1 Na2 129.86(7) . 1_545 ?
O7 Na1 Na2 132.80(6) . 1_545 ?
O9 Na1 Na2 48.00(5) . 1_545 ?
Na2 Na1 Na2 178.54(5) . 1_545 ?
O4 Na2 O10 81.21(8) 1_565 1_565 ?
O4 Na2 O3 174.49(8) 1_565 . ?
O10 Na2 O3 95.05(8) 1_565 . ?
O4 Na2 O7 95.03(8) 1_565 . ?
O10 Na2 O7 175.68(10) 1_565 . ?
O3 Na2 O7 88.55(8) . . ?
O4 Na2 O9 82.76(8) 1_565 1_565 ?
O10 Na2 O9 75.25(8) 1_565 1_565 ?
O3 Na2 O9 100.26(8) . 1_565 ?
O7 Na2 O9 106.50(9) . 1_565 ?
O4 Na2 O8 101.03(8) 1_565 . ?
O10 Na2 O8 103.29(9) 1_565 . ?
O3 Na2 O8 75.81(8) . . ?
O7 Na2 O8 75.25(8) . . ?
O9 Na2 O8 175.75(10) 1_565 . ?
O4 Na2 Na1 132.79(6) 1_565 . ?
O10 Na2 Na1 133.40(7) 1_565 . ?
O3 Na2 Na1 48.04(5) . . ?
O7 Na2 Na1 48.45(5) . . ?
O9 Na2 Na1 130.26(7) 1_565 . ?
O8 Na2 Na1 48.04(6) . . ?
O4 Na2 Na1 47.26(5) 1_565 1_565 ?
O10 Na2 Na1 47.77(6) 1_565 1_565 ?
O3 Na2 Na1 132.10(6) . 1_565 ?
O7 Na2 Na1 130.46(6) . 1_565 ?
O9 Na2 Na1 48.51(5) 1_565 1_565 ?
O8 Na2 Na1 133.26(6) . 1_565 ?
Na1 Na2 Na1 178.54(5) . 1_565 ?
O4 Na2 H7G 82.2(7) 1_565 . ?
O10 Na2 H7G 158.5(7) 1_565 . ?
O3 Na2 H7G 100.4(7) . . ?
O7 Na2 H7G 17.3(7) . . ?
O9 Na2 H7G 116.0(6) 1_565 . ?
O8 Na2 H7G 66.7(6) . . ?
Na1 Na2 H7G 54.6(7) . . ?
Na1 Na2 H7G 124.7(7) 1_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 O1 13.4(3) . . . . ?
N3 C2 C3 O1 -165.9(2) . . . . ?
N2 C2 C3 O2 -165.9(2) . . . . ?
N3 C2 C3 O2 14.7(3) . . . . ?
N7 C8 C9 O5 -170.8(2) . . . . ?
N6 C8 C9 O5 9.3(3) . . . . ?
N7 C8 C9 O6 9.7(3) . . . . ?
N6 C8 C9 O6 -170.2(2) . . . . ?
O3 C5 N1 N2 179.1(2) . . . . ?
N4 C5 N1 N2 -1.1(3) . . . . ?
O3 C5 N1 C1 0.6(4) . . . . ?
N4 C5 N1 C1 -179.6(2) . . . . ?
N3 C2 N2 N1 -1.8(4) . . . . ?
C3 C2 N2 N1 178.9(2) . . . . ?
C5 N1 N2 C2 2.9(3) . . . . ?
C1 N1 N2 C2 -178.5(2) . . . . ?
N2 C2 N3 N4 -1.0(4) . . . . ?
C3 C2 N3 N4 178.2(2) . . . . ?
O3 C5 N4 N3 177.6(2) . . . . ?
N1 C5 N4 N3 -2.2(3) . . . . ?
O3 C5 N4 C4 -0.1(4) . . . . ?
N1 C5 N4 C4 -179.9(2) . . . . ?
C2 N3 N4 C5 3.2(3) . . . . ?
C2 N3 N4 C4 -179.1(2) . . . . ?
O4 C6 N5 N6 178.6(2) . . . . ?
N8 C6 N5 N6 -1.2(3) . . . . ?
O4 C6 N5 C7 0.7(4) . . . . ?
N8 C6 N5 C7 -179.2(2) . . . . ?
N7 C8 N6 N5 -1.6(4) . . . . ?
C9 C8 N6 N5 178.4(2) . . . . ?
C6 N5 N6 C8 2.6(3) . . . . ?
C7 N5 N6 C8 -179.4(2) . . . . ?
N6 C8 N7 N8 -0.7(4) . . . . ?
C9 C8 N7 N8 179.4(2) . . . . ?
O4 C6 N8 N7 178.8(2) . . . . ?
N5 C6 N8 N7 -1.3(3) . . . . ?
O4 C6 N8 C10 -1.2(4) . . . . ?
N5 C6 N8 C10 178.7(2) . . . . ?
C8 N7 N8 C6 2.2(3) . . . . ?
C8 N7 N8 C10 -177.8(2) . . . . ?
N4 C5 O3 Na2 -89.0(3) . . . . ?
N1 C5 O3 Na2 90.8(3) . . . . ?
N4 C5 O3 Na1 76.0(3) . . . . ?
N1 C5 O3 Na1 -104.3(3) . . . . ?
N5 C6 O4 Na1 -92.8(3) . . . . ?
N8 C6 O4 Na1 87.1(3) . . . . ?
N5 C6 O4 Na2 82.3(3) . . . 1_545 ?
N8 C6 O4 Na2 -97.8(3) . . . 1_545 ?
C6 O4 Na1 O10 138.3(3) . . . . ?
Na2 O4 Na1 O10 -38.38(7) 1_545 . . . ?
C6 O4 Na1 O3 89.1(7) . . . . ?
Na2 O4 Na1 O3 -87.5(6) 1_545 . . . ?
C6 O4 Na1 O8 39.2(3) . . . . ?
Na2 O4 Na1 O8 -137.49(8) 1_545 . . . ?
C6 O4 Na1 O7 -37.2(3) . . . . ?
Na2 O4 Na1 O7 146.10(8) 1_545 . . . ?
C6 O4 Na1 O9 -146.0(3) . . . . ?
Na2 O4 Na1 O9 37.32(7) 1_545 . . . ?
C6 O4 Na1 Na2 -1.4(3) . . . . ?
Na2 O4 Na1 Na2 -178.02(7) 1_545 . . . ?
C6 O4 Na1 Na2 176.7(3) . . . 1_545 ?
Na2 O10 Na1 O4 38.20(7) 1_545 . . . ?
Na2 O10 Na1 O3 -147.46(8) 1_545 . . . ?
Na2 O10 Na1 O8 135.74(9) 1_545 . . . ?
Na2 O10 Na1 O7 97.5(9) 1_545 . . . ?
Na2 O10 Na1 O9 -46.31(8) 1_545 . . . ?
Na2 O10 Na1 Na2 178.84(7) 1_545 . . . ?
C5 O3 Na1 O4 92.7(6) . . . . ?
Na2 O3 Na1 O4 -97.3(6) . . . . ?
C5 O3 Na1 O10 44.2(3) . . . . ?
Na2 O3 Na1 O10 -145.80(8) . . . . ?
C5 O3 Na1 O8 143.8(3) . . . . ?
Na2 O3 Na1 O8 -46.16(7) . . . . ?
C5 O3 Na1 O7 -140.5(3) . . . . ?
Na2 O3 Na1 O7 29.50(8) . . . . ?
C5 O3 Na1 O9 -31.1(3) . . . . ?
Na2 O3 Na1 O9 138.93(8) . . . . ?
C5 O3 Na1 Na2 -170.0(3) . . . . ?
C5 O3 Na1 Na2 11.9(3) . . . 1_545 ?
Na2 O3 Na1 Na2 -178.05(7) . . . 1_545 ?
Na2 O8 Na1 O4 -140.49(7) . . . . ?
Na2 O8 Na1 O10 136.89(8) . . . . ?
Na2 O8 Na1 O3 45.39(7) . . . . ?
Na2 O8 Na1 O7 -46.42(8) . . . . ?
Na2 O8 Na1 O9 115.0(9) . . . . ?
Na2 O8 Na1 Na2 179.12(7) . . . 1_545 ?
Na2 O7 Na1 O4 144.62(7) . . . . ?
Na2 O7 Na1 O10 85.9(9) . . . . ?
Na2 O7 Na1 O3 -29.36(8) . . . . ?
Na2 O7 Na1 O8 46.96(8) . . . . ?
Na2 O7 Na1 O9 -131.25(8) . . . . ?
Na2 O7 Na1 Na2 178.65(7) . . . 1_545 ?
Na2 O9 Na1 O4 -36.91(7) 1_545 . . . ?
Na2 O9 Na1 O10 45.99(8) 1_545 . . . ?
Na2 O9 Na1 O3 136.83(7) 1_545 . . . ?
Na2 O9 Na1 O8 68.3(10) 1_545 . . . ?
Na2 O9 Na1 O7 -130.76(8) 1_545 . . . ?
Na2 O9 Na1 Na2 178.89(7) 1_545 . . . ?
C5 O3 Na2 O4 -89.3(9) . . . 1_565 ?
Na1 O3 Na2 O4 101.0(8) . . . 1_565 ?
C5 O3 Na2 O10 -42.3(3) . . . 1_565 ?
Na1 O3 Na2 O10 148.01(8) . . . 1_565 ?
C5 O3 Na2 O7 140.1(3) . . . . ?
Na1 O3 Na2 O7 -29.59(8) . . . . ?
C5 O3 Na2 O9 33.6(3) . . . 1_565 ?
Na1 O3 Na2 O9 -136.10(8) . . . 1_565 ?
C5 O3 Na2 O8 -144.8(3) . . . . ?
Na1 O3 Na2 O8 45.56(7) . . . . ?
C5 O3 Na2 Na1 169.7(3) . . . . ?
C5 O3 Na2 Na1 -8.4(3) . . . 1_565 ?
Na1 O3 Na2 Na1 -178.04(7) . . . 1_565 ?
Na1 O7 Na2 O4 -146.42(8) . . . 1_565 ?
Na1 O7 Na2 O10 -117.1(11) . . . 1_565 ?
Na1 O7 Na2 O3 29.38(8) . . . . ?
Na1 O7 Na2 O9 129.65(8) . . . 1_565 ?
Na1 O7 Na2 O8 -46.32(8) . . . . ?
Na1 O7 Na2 Na1 178.70(7) . . . 1_565 ?
Na1 O8 Na2 O4 139.07(8) . . . 1_565 ?
Na1 O8 Na2 O10 -137.48(8) . . . 1_565 ?
Na1 O8 Na2 O3 -45.56(7) . . . . ?
Na1 O8 Na2 O7 46.71(8) . . . . ?
Na1 O8 Na2 O9 -68.1(12) . . . 1_565 ?
Na1 O8 Na2 Na1 179.07(7) . . . 1_565 ?
O4 Na1 Na2 O4 -2.70(9) . . . 1_565 ?
O10 Na1 Na2 O4 -124.47(11) . . . 1_565 ?
O3 Na1 Na2 O4 -172.62(11) . . . 1_565 ?
O8 Na1 Na2 O4 -61.20(11) . . . 1_565 ?
O7 Na1 Na2 O4 48.65(11) . . . 1_565 ?
O9 Na1 Na2 O4 125.42(12) . . . 1_565 ?
Na2 Na1 Na2 O4 -89(2) 1_545 . . 1_565 ?
O4 Na1 Na2 O10 123.35(12) . . . 1_565 ?
O10 Na1 Na2 O10 1.58(10) . . . 1_565 ?
O3 Na1 Na2 O10 -46.57(11) . . . 1_565 ?
O8 Na1 Na2 O10 64.85(13) . . . 1_565 ?
O7 Na1 Na2 O10 174.70(13) . . . 1_565 ?
O9 Na1 Na2 O10 -108.53(13) . . . 1_565 ?
Na2 Na1 Na2 O10 37(2) 1_545 . . 1_565 ?
O4 Na1 Na2 O3 169.92(10) . . . . ?
O10 Na1 Na2 O3 48.15(11) . . . . ?
O8 Na1 Na2 O3 111.42(10) . . . . ?
O7 Na1 Na2 O3 -138.73(11) . . . . ?
O9 Na1 Na2 O3 -61.96(11) . . . . ?
Na2 Na1 Na2 O3 84(2) 1_545 . . . ?
O4 Na1 Na2 O7 -51.35(11) . . . . ?
O10 Na1 Na2 O7 -173.12(13) . . . . ?
O3 Na1 Na2 O7 138.73(11) . . . . ?
O8 Na1 Na2 O7 -109.85(12) . . . . ?
O9 Na1 Na2 O7 76.77(13) . . . . ?
Na2 Na1 Na2 O7 -137(2) 1_545 . . . ?
O4 Na1 Na2 O9 -126.67(11) . . . 1_565 ?
O10 Na1 Na2 O9 111.56(13) . . . 1_565 ?
O3 Na1 Na2 O9 63.40(11) . . . 1_565 ?
O8 Na1 Na2 O9 174.83(13) . . . 1_565 ?
O7 Na1 Na2 O9 -75.33(12) . . . 1_565 ?
O9 Na1 Na2 O9 1.44(9) . . . 1_565 ?
Na2 Na1 Na2 O9 147(2) 1_545 . . 1_565 ?
O4 Na1 Na2 O8 58.50(11) . . . . ?
O10 Na1 Na2 O8 -63.27(12) . . . . ?
O3 Na1 Na2 O8 -111.42(11) . . . . ?
O7 Na1 Na2 O8 109.85(12) . . . . ?
O9 Na1 Na2 O8 -173.38(13) . . . . ?
Na2 Na1 Na2 O8 -28(2) 1_545 . . . ?
O4 Na1 Na2 Na1 -94(2) . . . 1_565 ?
O10 Na1 Na2 Na1 144(2) . . . 1_565 ?
O3 Na1 Na2 Na1 96(2) . . . 1_565 ?
O8 Na1 Na2 Na1 -152(2) . . . 1_565 ?
O7 Na1 Na2 Na1 -43(2) . . . 1_565 ?
O9 Na1 Na2 Na1 34(2) . . . 1_565 ?
Na2 Na1 Na2 Na1 180(76) 1_545 . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060