# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof T M Klapotke'
_publ_contact_author_email       TMK@CUP.UNI-MUENCHEN.DE

_publ_section_title              
;
Alkali metal 5-nitrotetrazolate salts:
prospective replacements for service lead(II)azide in explosive initiators
;
loop_
_publ_author_name
'T. M. Klapotke'
'Carles Miro Sabate'
'Jan M. Welch'

data_csnt
_database_code_depnum_ccdc_archive 'CCDC 692851'

_audit_creation_date             2008-05-30T10:19:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C N5 O2, Cs'
_chemical_formula_sum            'C Cs N5 O2'
_chemical_formula_weight         246.97

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9926(5)
_cell_length_b                   4.82840(10)
_cell_length_c                   14.7039(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.607(3)
_cell_angle_gamma                90
_cell_volume                     1098.72(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2360
_cell_measurement_theta_min      3.9361
_cell_measurement_theta_max      28.64

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    6.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            2974
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.35
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_reflns_number_total             1191
_reflns_number_gt                1058
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0285P)^2^+0.0237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1191
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0436
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.836

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.368 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C C 0.13453(17) 1.3233(6) 0.13354(18) 0.0107(5) Uani 1 1 d . . .
N1 N 0.07783(15) 1.3667(5) 0.18342(16) 0.0149(5) Uani 1 1 d . . .
N2 N 0.03573(16) 1.5922(5) 0.14142(17) 0.0165(5) Uani 1 1 d . . .
N3 N 0.06772(15) 1.6700(5) 0.06983(16) 0.0158(5) Uani 1 1 d . . .
N4 N 0.13192(17) 1.4976(5) 0.06364(16) 0.0145(5) Uani 1 1 d . . .
N5 N 0.19637(16) 1.0983(5) 0.15509(16) 0.0127(5) Uani 1 1 d . . .
O1 O 0.19594(13) 0.9514(4) 0.22296(14) 0.0147(4) Uani 1 1 d . . .
O2 O 0.24609(14) 1.0662(4) 0.10434(15) 0.0169(5) Uani 1 1 d . . .
Cs Cs 0.113881(10) 1.05171(4) 0.390761(11) 0.01311(8) 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
C 0.0108(13) 0.0107(14) 0.0098(12) -0.0010(11) 0.0012(10) -0.0015(11)
N1 0.0128(12) 0.0154(12) 0.0164(12) 0.0007(10) 0.0034(10) 0.0010(10)
N2 0.0138(13) 0.0157(14) 0.0192(13) 0.0019(10) 0.0027(10) 0.0005(10)
N3 0.0164(12) 0.0146(13) 0.0148(11) 0.0012(10) 0.0007(9) -0.0009(11)
N4 0.0149(13) 0.0152(13) 0.0117(12) 0.0014(9) 0.0001(10) 0.0002(10)
N5 0.0127(12) 0.0120(13) 0.0122(11) -0.0028(9) 0.0008(9) -0.0022(10)
O1 0.0172(11) 0.0140(10) 0.0114(9) 0.0033(8) 0.0009(8) 0.0010(8)
O2 0.0139(11) 0.0178(11) 0.0215(11) -0.0044(8) 0.0090(9) -0.0009(8)
Cs 0.01389(12) 0.01356(12) 0.01216(11) 0.00020(6) 0.00379(7) 0.00029(7)

_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
C N1 1.319(3) . ?
C N4 1.321(3) . ?
C N5 1.450(3) . ?
N1 N2 1.345(3) . ?
N1 Cs 3.325(2) . ?
N1 Cs 3.349(2) 2 ?
N2 N3 1.335(3) . ?
N2 Cs 3.210(2) 2_565 ?
N2 Cs 3.491(2) 2 ?
N3 N4 1.343(3) . ?
N3 Cs 3.204(2) 6_585 ?
N3 Cs 3.608(2) 2_565 ?
N4 Cs 3.303(2) 6_585 ?
N4 Cs 3.634(2) 6_575 ?
N5 O1 1.226(3) . ?
N5 O2 1.230(3) . ?
N5 Cs 3.845(2) 6_575 ?
O1 Cs 3.1109(19) . ?
O2 Cs 3.230(2) 4 ?
O2 Cs 3.333(2) 4_545 ?
O2 Cs 3.363(2) 6_575 ?
Cs N3 3.204(2) 6_586 ?
Cs N2 3.210(2) 2_545 ?
Cs O2 3.230(2) 4_545 ?
Cs N4 3.303(2) 6_586 ?
Cs O2 3.333(2) 4 ?
Cs N1 3.349(2) 2 ?
Cs O2 3.363(2) 6_576 ?
Cs N2 3.491(2) 2 ?
Cs N3 3.608(2) 2_545 ?
Cs N4 3.634(2) 6_576 ?

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 C N4 116.1(3) . . ?
N1 C N5 121.6(2) . . ?
N4 C N5 122.2(2) . . ?
C N1 N2 102.0(2) . . ?
C N1 Cs 116.92(17) . . ?
N2 N1 Cs 137.91(16) . . ?
C N1 Cs 116.63(17) . 2 ?
N2 N1 Cs 84.66(16) . 2 ?
Cs N1 Cs 91.36(6) . 2 ?
N3 N2 N1 110.0(2) . . ?
N3 N2 Cs 96.25(16) . 2_565 ?
N1 N2 Cs 153.53(17) . 2_565 ?
N3 N2 Cs 119.29(17) . 2 ?
N1 N2 Cs 72.77(15) . 2 ?
Cs N2 Cs 92.11(6) 2_565 2 ?
N2 N3 N4 109.3(2) . . ?
N2 N3 Cs 168.39(19) . 6_585 ?
N4 N3 Cs 82.27(14) . 6_585 ?
N2 N3 Cs 62.17(14) . 2_565 ?
N4 N3 Cs 171.12(18) . 2_565 ?
Cs N3 Cs 106.22(7) 6_585 2_565 ?
C N4 N3 102.5(2) . . ?
C N4 Cs 176.42(19) . 6_585 ?
N3 N4 Cs 73.97(14) . 6_585 ?
C N4 Cs 93.48(16) . 6_575 ?
N3 N4 Cs 124.94(17) . 6_575 ?
Cs N4 Cs 88.08(5) 6_585 6_575 ?
O1 N5 O2 123.9(2) . . ?
O1 N5 C 117.9(2) . . ?
O2 N5 C 118.1(2) . . ?
O1 N5 Cs 130.01(16) . 6_575 ?
O2 N5 Cs 58.16(14) . 6_575 ?
C N5 Cs 83.05(13) . 6_575 ?
N5 O1 Cs 130.21(16) . . ?
N5 O2 Cs 116.47(16) . 4 ?
N5 O2 Cs 127.91(16) . 4_545 ?
Cs O2 Cs 94.71(5) 4 4_545 ?
N5 O2 Cs 103.74(16) . 6_575 ?
Cs O2 Cs 114.38(6) 4 6_575 ?
Cs O2 Cs 98.90(5) 4_545 6_575 ?
O1 Cs N3 161.42(6) . 6_586 ?
O1 Cs N2 102.90(6) . 2_545 ?
N3 Cs N2 95.36(6) 6_586 2_545 ?
O1 Cs O2 58.39(5) . 4_545 ?
N3 Cs O2 126.03(6) 6_586 4_545 ?
N2 Cs O2 89.34(6) 2_545 4_545 ?
O1 Cs N4 137.78(6) . 6_586 ?
N3 Cs N4 23.75(6) 6_586 6_586 ?
N2 Cs N4 119.08(6) 2_545 6_586 ?
O2 Cs N4 122.37(6) 4_545 6_586 ?
O1 Cs N1 49.78(5) . . ?
N3 Cs N1 122.63(6) 6_586 . ?
N2 Cs N1 103.33(6) 2_545 . ?
O2 Cs N1 108.14(5) 4_545 . ?
N4 Cs N1 111.45(5) 6_586 . ?
O1 Cs O2 73.60(5) . 4 ?
N3 Cs O2 87.85(6) 6_586 4 ?
N2 Cs O2 171.99(6) 2_545 4 ?
O2 Cs O2 94.71(5) 4_545 4 ?
N4 Cs O2 64.18(5) 6_586 4 ?
N1 Cs O2 68.84(6) . 4 ?
O1 Cs N1 110.31(5) . 2 ?
N3 Cs N1 72.27(6) 6_586 2 ?
N2 Cs N1 71.26(6) 2_545 2 ?
O2 Cs N1 155.43(6) 4_545 2 ?
N4 Cs N1 81.17(6) 6_586 2 ?
N1 Cs N1 63.95(7) . 2 ?
O2 Cs N1 102.91(6) 4 2 ?
O1 Cs O2 115.00(5) . 6_576 ?
N3 Cs O2 61.61(5) 6_586 6_576 ?
N2 Cs O2 106.88(5) 2_545 6_576 ?
O2 Cs O2 65.62(6) 4_545 6_576 ?
N4 Cs O2 58.70(5) 6_586 6_576 ?
N1 Cs O2 148.94(5) . 6_576 ?
O2 Cs O2 81.10(5) 4 6_576 ?
N1 Cs O2 133.58(5) 2 6_576 ?
O1 Cs N2 114.88(5) . 2 ?
N3 Cs N2 60.38(6) 6_586 2 ?
N2 Cs N2 92.11(6) 2_545 2 ?
O2 Cs N2 173.26(5) 4_545 2 ?
N4 Cs N2 62.34(6) 6_586 2 ?
N1 Cs N2 65.12(6) . 2 ?
O2 Cs N2 83.08(6) 4 2 ?
N1 Cs N2 22.56(6) 2 2 ?
O2 Cs N2 120.08(5) 6_576 2 ?
O1 Cs N3 124.44(5) . 2_545 ?
N3 Cs N3 73.78(7) 6_586 2_545 ?
N2 Cs N3 21.58(6) 2_545 2_545 ?
O2 Cs N3 101.96(5) 4_545 2_545 ?
N4 Cs N3 97.50(6) 6_586 2_545 ?
N1 Cs N3 114.87(5) . 2_545 ?
O2 Cs N3 160.21(5) 4 2_545 ?
N1 Cs N3 64.94(6) 2 2_545 ?
O2 Cs N3 96.06(5) 6_576 2_545 ?
N2 Cs N3 81.47(6) 2 2_545 ?
O1 Cs N4 117.78(5) . 6_576 ?
N3 Cs N4 74.06(6) 6_586 6_576 ?
N2 Cs N4 61.53(6) 2_545 6_576 ?
O2 Cs N4 61.48(5) 4_545 6_576 ?
N4 Cs N4 88.08(5) 6_586 6_576 ?
N1 Cs N4 160.05(6) . 6_576 ?
O2 Cs N4 126.47(5) 4 6_576 ?
N1 Cs N4 117.64(6) 2 6_576 ?
O2 Cs N4 45.81(5) 6_576 6_576 ?
N2 Cs N4 124.83(6) 2 6_576 ?
N3 Cs N4 55.94(6) 2_545 6_576 ?

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
N4 C N1 N2 -0.6(3) . . . . ?
N5 C N1 N2 178.9(2) . . . . ?
N4 C N1 Cs -164.07(18) . . . . ?
N5 C N1 Cs 15.5(3) . . . . ?
N4 C N1 Cs 89.4(3) . . . 2 ?
N5 C N1 Cs -91.0(2) . . . 2 ?
C N1 N2 N3 0.5(3) . . . . ?
Cs N1 N2 N3 158.29(19) . . . . ?
Cs N1 N2 N3 -115.6(2) 2 . . . ?
C N1 N2 Cs 173.7(3) . . . 2_565 ?
Cs N1 N2 Cs -28.5(6) . . . 2_565 ?
Cs N1 N2 Cs 57.6(4) 2 . . 2_565 ?
C N1 N2 Cs 116.13(19) . . . 2 ?
Cs N1 N2 Cs -86.1(2) . . . 2 ?
N1 N2 N3 N4 -0.3(3) . . . . ?
Cs N2 N3 N4 -177.25(18) 2_565 . . . ?
Cs N2 N3 N4 -81.3(2) 2 . . . ?
N1 N2 N3 Cs 175.9(8) . . . 6_585 ?
Cs N2 N3 Cs -1.1(10) 2_565 . . 6_585 ?
Cs N2 N3 Cs 94.9(9) 2 . . 6_585 ?
N1 N2 N3 Cs 176.9(3) . . . 2_565 ?
Cs N2 N3 Cs 95.96(14) 2 . . 2_565 ?
N1 C N4 N3 0.4(3) . . . . ?
N5 C N4 N3 -179.1(2) . . . . ?
N1 C N4 Cs -11(3) . . . 6_585 ?
N5 C N4 Cs 170(3) . . . 6_585 ?
N1 C N4 Cs -126.5(2) . . . 6_575 ?
N5 C N4 Cs 53.9(3) . . . 6_575 ?
N2 N3 N4 C 0.0(3) . . . . ?
Cs N3 N4 C -179.27(19) 6_585 . . . ?
Cs N3 N4 C -16.0(12) 2_565 . . . ?
N2 N3 N4 Cs 179.2(2) . . . 6_585 ?
Cs N3 N4 Cs 163.3(11) 2_565 . . 6_585 ?
N2 N3 N4 Cs 103.3(2) . . . 6_575 ?
Cs N3 N4 Cs -75.92(14) 6_585 . . 6_575 ?
Cs N3 N4 Cs 87.4(11) 2_565 . . 6_575 ?
N1 C N5 O1 -1.6(4) . . . . ?
N4 C N5 O1 177.9(3) . . . . ?
N1 C N5 O2 178.4(2) . . . . ?
N4 C N5 O2 -2.1(4) . . . . ?
N1 C N5 Cs 130.3(2) . . . 6_575 ?
N4 C N5 Cs -50.2(2) . . . 6_575 ?
O2 N5 O1 Cs 163.37(18) . . . . ?
C N5 O1 Cs -16.6(3) . . . . ?
Cs N5 O1 Cs -122.02(16) 6_575 . . . ?
O1 N5 O2 Cs -113.8(2) . . . 4 ?
C N5 O2 Cs 66.2(3) . . . 4 ?
Cs N5 O2 Cs 126.62(15) 6_575 . . 4 ?
O1 N5 O2 Cs 6.5(4) . . . 4_545 ?
C N5 O2 Cs -173.52(16) . . . 4_545 ?
Cs N5 O2 Cs -113.10(18) 6_575 . . 4_545 ?
O1 N5 O2 Cs 119.6(2) . . . 6_575 ?
C N5 O2 Cs -60.4(2) . . . 6_575 ?
N5 O1 Cs N3 -56.0(3) . . . 6_586 ?
N5 O1 Cs N2 113.2(2) . . . 2_545 ?
N5 O1 Cs O2 -165.7(2) . . . 4_545 ?
N5 O1 Cs N4 -60.8(2) . . . 6_586 ?
N5 O1 Cs N1 16.5(2) . . . . ?
N5 O1 Cs O2 -59.4(2) . . . 4 ?
N5 O1 Cs N1 38.6(2) . . . 2 ?
N5 O1 Cs O2 -131.0(2) . . . 6_576 ?
N5 O1 Cs N2 14.7(2) . . . 2 ?
N5 O1 Cs N3 111.5(2) . . . 2_545 ?
N5 O1 Cs N4 177.6(2) . . . 6_576 ?
C N1 Cs O1 -14.16(18) . . . . ?
N2 N1 Cs O1 -169.6(3) . . . . ?
Cs N1 Cs O1 106.82(8) 2 . . . ?
C N1 Cs N3 144.68(19) . . . 6_586 ?
N2 N1 Cs N3 -10.8(3) . . . 6_586 ?
Cs N1 Cs N3 -94.33(7) 2 . . 6_586 ?
C N1 Cs N2 -109.9(2) . . . 2_545 ?
N2 N1 Cs N2 94.6(2) . . . 2_545 ?
Cs N1 Cs N2 11.08(7) 2 . . 2_545 ?
C N1 Cs O2 -16.2(2) . . . 4_545 ?
N2 N1 Cs O2 -171.6(3) . . . 4_545 ?
Cs N1 Cs O2 104.81(6) 2 . . 4_545 ?
C N1 Cs N4 121.1(2) . . . 6_586 ?
N2 N1 Cs N4 -34.4(3) . . . 6_586 ?
Cs N1 Cs N4 -117.96(7) 2 . . 6_586 ?
C N1 Cs O2 71.9(2) . . . 4 ?
N2 N1 Cs O2 -83.6(3) . . . 4 ?
Cs N1 Cs O2 -167.14(7) 2 . . 4 ?
C N1 Cs N1 -171.0(2) . . . 2 ?
N2 N1 Cs N1 33.5(3) . . . 2 ?
Cs N1 Cs N1 -50.02(7) 2 . . 2 ?
C N1 Cs O2 56.5(2) . . . 6_576 ?
N2 N1 Cs O2 -99.0(3) . . . 6_576 ?
Cs N1 Cs O2 177.48(7) 2 . . 6_576 ?
C N1 Cs N2 164.0(2) . . . 2 ?
N2 N1 Cs N2 8.5(3) . . . 2 ?
Cs N1 Cs N2 -75.01(6) 2 . . 2 ?
C N1 Cs N3 -129.27(19) . . . 2_545 ?
N2 N1 Cs N3 75.3(3) . . . 2_545 ?
Cs N1 Cs N3 -8.28(8) 2 . . 2_545 ?
C N1 Cs N4 -71.4(3) . . . 6_576 ?
N2 N1 Cs N4 133.1(3) . . . 6_576 ?
Cs N1 Cs N4 49.57(17) 2 . . 6_576 ?

data_cx089-rbnt
_database_code_depnum_ccdc_archive 'CCDC 692852'

_audit_creation_date             2008-05-30T09:47:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C N5 O2, Rb'
_chemical_formula_sum            'C N5 O2 Rb'
_chemical_formula_weight         199.53
_chemical_absolute_configuration ad

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.9135(5)
_cell_length_b                   5.1626(2)
_cell_length_c                   8.6760(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.824(4)
_cell_angle_gamma                90
_cell_volume                     532.43(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1256
_cell_measurement_theta_min      4.0263
_cell_measurement_theta_max      28.6227

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_exptl_absorpt_coefficient_mu    9.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            1591
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.3
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_reflns_number_total             875
_reflns_number_gt                811
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         875
_refine_ls_number_parameters     83
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0493
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.600(13)
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.822

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0.006 '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'

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
C C 0.5479(6) 0.7330(15) 0.2934(5) 0.0099(12) Uani 1 1 d . . .
N1 N 0.6576(3) 0.7100(8) 0.3323(4) 0.0128(9) Uani 1 1 d . . .
N2 N 0.6615(5) 0.4975(11) 0.4218(6) 0.0177(12) Uani 1 1 d . . .
N3 N 0.5560(5) 0.4041(10) 0.4328(6) 0.0174(11) Uani 1 1 d . . .
N4 N 0.4833(3) 0.5529(8) 0.3503(4) 0.0140(8) Uani 1 1 d . . .
N5 N 0.5038(4) 0.9438(10) 0.1963(5) 0.0124(8) Uani 1 1 d . . .
O2 O 0.4011(4) 0.9506(10) 0.1691(6) 0.0238(11) Uani 1 1 d . . .
O1 O 0.5696(4) 1.0991(8) 0.1459(5) 0.0185(9) Uani 1 1 d . . .
Rb Rb 0.7970 0.05791(7) 0.5716 0.01301(12) 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
C 0.0113(19) 0.012(3) 0.006(3) -0.001(3) -0.003(3) 0.0010(19)
N1 0.014(2) 0.014(2) 0.0111(19) 0.0013(17) 0.0002(16) 0.0015(17)
N2 0.018(3) 0.023(3) 0.011(3) 0.000(2) -0.003(2) 0.006(2)
N3 0.025(3) 0.015(3) 0.013(2) 0.002(2) -0.002(2) -0.003(2)
N4 0.015(2) 0.013(2) 0.0143(19) 0.0012(19) 0.0032(17) -0.002(2)
N5 0.009(2) 0.014(2) 0.015(2) -0.002(2) -0.0016(18) 0.003(2)
O2 0.013(2) 0.020(2) 0.037(3) 0.002(2) -0.010(2) 0.005(2)
O1 0.022(2) 0.018(2) 0.017(2) 0.0023(17) 0.0075(18) -0.0003(16)
Rb 0.01100(19) 0.01403(19) 0.01398(18) -0.0010(5) 0.00068(13) 0.0001(6)

_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
C N4 1.323(9) . ?
C N1 1.333(8) . ?
C N5 1.453(9) . ?
N1 N2 1.343(7) . ?
N1 Rb 3.131(4) 2_564 ?
N1 Rb 3.136(4) 1_565 ?
N2 N3 1.355(9) . ?
N2 Rb 3.028(6) . ?
N2 Rb 3.519(6) 1_565 ?
N3 N4 1.331(6) . ?
N3 Rb 3.479(6) 3_455 ?
N3 Rb 3.525(5) . ?
N4 Rb 3.030(4) 3_455 ?
N4 Rb 3.222(4) 4_454 ?
N5 O1 1.223(6) . ?
N5 O2 1.230(6) . ?
N5 Rb 3.675(5) 4_464 ?
O2 Rb 2.925(5) 4_464 ?
O2 Rb 3.001(5) 4_454 ?
O1 Rb 2.939(4) 2_564 ?
Rb O2 2.925(5) 4_565 ?
Rb O1 2.939(4) 2_565 ?
Rb O2 3.001(5) 4 ?
Rb N4 3.030(4) 3_545 ?
Rb N1 3.131(4) 2_565 ?
Rb N1 3.136(4) 1_545 ?
Rb N4 3.222(4) 4 ?
Rb N3 3.479(6) 3_545 ?
Rb N2 3.519(6) 1_545 ?
Rb N5 3.675(5) 4_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
N4 C N1 115.4(6) . . ?
N4 C N5 123.0(6) . . ?
N1 C N5 121.6(6) . . ?
C N1 N2 102.3(5) . . ?
C N1 Rb 110.0(3) . 2_564 ?
N2 N1 Rb 137.0(4) . 2_564 ?
C N1 Rb 125.7(3) . 1_565 ?
N2 N1 Rb 95.1(3) . 1_565 ?
Rb N1 Rb 88.64(10) 2_564 1_565 ?
N1 N2 N3 109.6(5) . . ?
N1 N2 Rb 149.0(4) . . ?
N3 N2 Rb 100.0(3) . . ?
N1 N2 Rb 62.6(3) . 1_565 ?
N3 N2 Rb 132.2(4) . 1_565 ?
Rb N2 Rb 103.84(17) . 1_565 ?
N4 N3 N2 109.3(5) . . ?
N4 N3 Rb 59.6(3) . 3_455 ?
N2 N3 Rb 142.3(4) . 3_455 ?
N4 N3 Rb 164.4(4) . . ?
N2 N3 Rb 57.8(3) . . ?
Rb N3 Rb 135.92(15) 3_455 . ?
C N4 N3 103.4(5) . . ?
C N4 Rb 134.4(4) . 3_455 ?
N3 N4 Rb 98.2(3) . 3_455 ?
C N4 Rb 103.5(3) . 4_454 ?
N3 N4 Rb 133.8(3) . 4_454 ?
Rb N4 Rb 88.86(11) 3_455 4_454 ?
O1 N5 O2 124.4(5) . . ?
O1 N5 C 118.8(5) . . ?
O2 N5 C 116.7(5) . . ?
O1 N5 Rb 82.5(3) . 4_464 ?
O2 N5 Rb 44.4(3) . 4_464 ?
C N5 Rb 154.8(3) . 4_464 ?
N5 O2 Rb 118.5(4) . 4_464 ?
N5 O2 Rb 114.6(4) . 4_454 ?
Rb O2 Rb 121.20(16) 4_464 4_454 ?
N5 O1 Rb 121.3(3) . 2_564 ?
O2 Rb O1 123.73(13) 4_565 2_565 ?
O2 Rb O2 121.20(16) 4_565 4 ?
O1 Rb O2 93.83(11) 2_565 4 ?
O2 Rb N2 71.19(18) 4_565 . ?
O1 Rb N2 80.09(15) 2_565 . ?
O2 Rb N2 167.23(11) 4 . ?
O2 Rb N4 82.88(13) 4_565 3_545 ?
O1 Rb N4 149.43(11) 2_565 3_545 ?
O2 Rb N4 82.22(12) 4 3_545 ?
N2 Rb N4 97.26(14) . 3_545 ?
O2 Rb N1 72.20(12) 4_565 2_565 ?
O1 Rb N1 53.61(11) 2_565 2_565 ?
O2 Rb N1 111.13(12) 4 2_565 ?
N2 Rb N1 74.33(13) . 2_565 ?
N4 Rb N1 155.07(11) 3_545 2_565 ?
O2 Rb N1 152.13(12) 4_565 1_545 ?
O1 Rb N1 62.12(10) 2_565 1_545 ?
O2 Rb N1 82.89(12) 4 1_545 ?
N2 Rb N1 84.34(14) . 1_545 ?
N4 Rb N1 87.32(10) 3_545 1_545 ?
N1 Rb N1 114.49(12) 2_565 1_545 ?
O2 Rb N4 71.31(13) 4_565 4 ?
O1 Rb N4 112.66(11) 2_565 4 ?
O2 Rb N4 51.84(12) 4 4 ?
N2 Rb N4 140.91(14) . 4 ?
N4 Rb N4 88.69(11) 3_545 4 ?
N1 Rb N4 84.14(10) 2_565 4 ?
N1 Rb N4 134.66(11) 1_545 4 ?
O2 Rb N3 85.93(14) 4_565 3_545 ?
O1 Rb N3 149.84(11) 2_565 3_545 ?
O2 Rb N3 62.50(12) 4 3_545 ?
N2 Rb N3 118.84(15) . 3_545 ?
N4 Rb N3 22.25(11) 3_545 3_545 ?
N1 Rb N3 149.63(11) 2_565 3_545 ?
N1 Rb N3 94.74(11) 1_545 3_545 ?
N4 Rb N3 68.70(10) 4 3_545 ?
O2 Rb N2 174.46(11) 4_565 1_545 ?
O1 Rb N2 56.46(13) 2_565 1_545 ?
O2 Rb N2 63.63(13) 4 1_545 ?
N2 Rb N2 103.84(17) . 1_545 ?
N4 Rb N2 95.53(12) 3_545 1_545 ?
N1 Rb N2 109.21(12) 2_565 1_545 ?
N1 Rb N2 22.34(12) 1_545 1_545 ?
N4 Rb N2 114.03(12) 4 1_545 ?
N3 Rb N2 94.60(13) 3_545 1_545 ?
O2 Rb N3 88.80(13) 4_565 . ?
O1 Rb N3 58.22(14) 2_565 . ?
O2 Rb N3 148.41(13) 4 . ?
N2 Rb N3 22.24(15) . . ?
N4 Rb N3 113.69(12) 3_545 . ?
N1 Rb N3 66.04(11) 2_565 . ?
N1 Rb N3 71.39(11) 1_545 . ?
N4 Rb N3 148.32(11) 4 . ?
N3 Rb N3 135.92(15) 3_545 . ?
N2 Rb N3 86.99(14) 1_545 . ?
O2 Rb N5 17.11(12) 4_565 4_565 ?
O1 Rb N5 137.56(11) 2_565 4_565 ?
O2 Rb N5 105.85(12) 4 4_565 ?
N2 Rb N5 85.95(15) . 4_565 ?
N4 Rb N5 71.79(11) 3_545 4_565 ?
N1 Rb N5 84.08(10) 2_565 4_565 ?
N1 Rb N5 155.62(10) 1_545 4_565 ?
N4 Rb N5 59.25(10) 4 4_565 ?
N3 Rb N5 70.67(9) 3_545 4_565 ?
N2 Rb N5 165.09(11) 1_545 4_565 ?
N3 Rb N5 105.09(15) . 4_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
N4 C N1 N2 -0.3(6) . . . . ?
N5 C N1 N2 179.2(4) . . . . ?
N4 C N1 Rb 150.8(3) . . . 2_564 ?
N5 C N1 Rb -29.7(6) . . . 2_564 ?
N4 C N1 Rb -105.9(5) . . . 1_565 ?
N5 C N1 Rb 73.6(5) . . . 1_565 ?
C N1 N2 N3 0.0(6) . . . . ?
Rb N1 N2 N3 -138.4(4) 2_564 . . . ?
Rb N1 N2 N3 128.2(4) 1_565 . . . ?
C N1 N2 Rb 161.7(6) . . . . ?
Rb N1 N2 Rb 23.3(10) 2_564 . . . ?
Rb N1 N2 Rb -70.1(7) 1_565 . . . ?
C N1 N2 Rb -128.2(4) . . . 1_565 ?
Rb N1 N2 Rb 93.5(4) 2_564 . . 1_565 ?
N1 N2 N3 N4 0.4(6) . . . . ?
Rb N2 N3 N4 -170.2(3) . . . . ?
Rb N2 N3 N4 70.7(6) 1_565 . . . ?
N1 N2 N3 Rb -64.5(7) . . . 3_455 ?
Rb N2 N3 Rb 125.0(4) . . . 3_455 ?
Rb N2 N3 Rb 5.8(8) 1_565 . . 3_455 ?
N1 N2 N3 Rb 170.5(5) . . . . ?
Rb N2 N3 Rb -119.2(5) 1_565 . . . ?
N1 C N4 N3 0.5(6) . . . . ?
N5 C N4 N3 -179.0(5) . . . . ?
N1 C N4 Rb 116.5(5) . . . 3_455 ?
N5 C N4 Rb -63.0(6) . . . 3_455 ?
N1 C N4 Rb -141.6(3) . . . 4_454 ?
N5 C N4 Rb 38.9(5) . . . 4_454 ?
N2 N3 N4 C -0.5(6) . . . . ?
Rb N3 N4 C 139.5(4) 3_455 . . . ?
Rb N3 N4 C -32.8(15) . . . . ?
N2 N3 N4 Rb -140.0(4) . . . 3_455 ?
Rb N3 N4 Rb -172.4(12) . . . 3_455 ?
N2 N3 N4 Rb 123.6(5) . . . 4_454 ?
Rb N3 N4 Rb -96.3(4) 3_455 . . 4_454 ?
Rb N3 N4 Rb 91.3(14) . . . 4_454 ?
N4 C N5 O1 -178.5(4) . . . . ?
N1 C N5 O1 2.1(7) . . . . ?
N4 C N5 O2 0.6(8) . . . . ?
N1 C N5 O2 -178.8(5) . . . . ?
N4 C N5 Rb 36.6(11) . . . 4_464 ?
N1 C N5 Rb -142.9(6) . . . 4_464 ?
O1 N5 O2 Rb -21.9(7) . . . 4_464 ?
C N5 O2 Rb 159.0(3) . . . 4_464 ?
O1 N5 O2 Rb 131.8(5) . . . 4_454 ?
C N5 O2 Rb -47.2(6) . . . 4_454 ?
Rb N5 O2 Rb 153.8(5) 4_464 . . 4_454 ?
O2 N5 O1 Rb -146.9(5) . . . 2_564 ?
C N5 O1 Rb 32.1(6) . . . 2_564 ?
Rb N5 O1 Rb -162.2(3) 4_464 . . 2_564 ?
N1 N2 Rb O2 56.7(7) . . . 4_565 ?
N3 N2 Rb O2 -140.8(4) . . . 4_565 ?
Rb N2 Rb O2 -2.55(15) 1_565 . . 4_565 ?
N1 N2 Rb O1 -172.4(8) . . . 2_565 ?
N3 N2 Rb O1 -9.8(4) . . . 2_565 ?
Rb N2 Rb O1 128.36(16) 1_565 . . 2_565 ?
N1 N2 Rb O2 -110.0(10) . . . 4 ?
N3 N2 Rb O2 52.5(9) . . . 4 ?
Rb N2 Rb O2 -169.3(6) 1_565 . . 4 ?
N1 N2 Rb N4 -23.2(7) . . . 3_545 ?
N3 N2 Rb N4 139.4(3) . . . 3_545 ?
Rb N2 Rb N4 -82.45(15) 1_565 . . 3_545 ?
N1 N2 Rb N1 132.8(8) . . . 2_565 ?
N3 N2 Rb N1 -64.6(3) . . . 2_565 ?
Rb N2 Rb N1 73.57(13) 1_565 . . 2_565 ?
N1 N2 Rb N1 -109.7(7) . . . 1_545 ?
N3 N2 Rb N1 52.8(3) . . . 1_545 ?
Rb N2 Rb N1 -169.01(16) 1_565 . . 1_545 ?
N1 N2 Rb N4 73.7(8) . . . 4 ?
N3 N2 Rb N4 -123.7(3) . . . 4 ?
Rb N2 Rb N4 14.5(3) 1_565 . . 4 ?
N1 N2 Rb N3 -17.4(8) . . . 3_545 ?
N3 N2 Rb N3 145.1(4) . . . 3_545 ?
Rb N2 Rb N3 -76.71(16) 1_565 . . 3_545 ?
N1 N2 Rb N2 -120.7(7) . . . 1_545 ?
N3 N2 Rb N2 41.8(4) . . . 1_545 ?
Rb N2 Rb N2 180.0 1_565 . . 1_545 ?
N1 N2 Rb N3 -162.5(10) . . . . ?
Rb N2 Rb N3 138.2(4) 1_565 . . . ?
N1 N2 Rb N5 47.9(7) . . . 4_565 ?
N3 N2 Rb N5 -149.6(4) . . . 4_565 ?
Rb N2 Rb N5 -11.40(12) 1_565 . . 4_565 ?
N4 N3 Rb O2 73.4(14) . . . 4_565 ?
N2 N3 Rb O2 36.8(4) . . . 4_565 ?
Rb N3 Rb O2 -97.1(3) 3_455 . . 4_565 ?
N4 N3 Rb O1 -154.8(14) . . . 2_565 ?
N2 N3 Rb O1 168.6(4) . . . 2_565 ?
Rb N3 Rb O1 34.7(2) 3_455 . . 2_565 ?
N4 N3 Rb O2 -123.8(13) . . . 4 ?
N2 N3 Rb O2 -160.4(3) . . . 4 ?
Rb N3 Rb O2 65.7(3) 3_455 . . 4 ?
N4 N3 Rb N2 36.6(12) . . . . ?
Rb N3 Rb N2 -133.9(5) 3_455 . . . ?
N4 N3 Rb N4 -8.2(14) . . . 3_545 ?
N2 N3 Rb N4 -44.9(4) . . . 3_545 ?
Rb N3 Rb N4 -178.8(2) 3_455 . . 3_545 ?
N4 N3 Rb N1 144.5(14) . . . 2_565 ?
N2 N3 Rb N1 107.8(4) . . . 2_565 ?
Rb N3 Rb N1 -26.1(2) 3_455 . . 2_565 ?
N4 N3 Rb N1 -86.6(14) . . . 1_545 ?
N2 N3 Rb N1 -123.3(4) . . . 1_545 ?
Rb N3 Rb N1 102.9(2) 3_455 . . 1_545 ?
N4 N3 Rb N4 123.3(12) . . . 4 ?
N2 N3 Rb N4 86.7(4) . . . 4 ?
Rb N3 Rb N4 -47.2(4) 3_455 . . 4 ?
N4 N3 Rb N3 -9.5(16) . . . 3_545 ?
N2 N3 Rb N3 -46.1(5) . . . 3_545 ?
Rb N3 Rb N3 180.0 3_455 . . 3_545 ?
N4 N3 Rb N2 -103.0(14) . . . 1_545 ?
N2 N3 Rb N2 -139.6(4) . . . 1_545 ?
Rb N3 Rb N2 86.5(2) 3_455 . . 1_545 ?
N4 N3 Rb N5 68.2(14) . . . 4_565 ?
N2 N3 Rb N5 31.5(4) . . . 4_565 ?
Rb N3 Rb N5 -102.4(2) 3_455 . . 4_565 ?

data_lint
_database_code_depnum_ccdc_archive 'CCDC 692853'

_audit_creation_date             2008-05-29T16:46:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'Li, C N5 O2, 3(H2 O)'
_chemical_formula_sum            'C H6 Li N5 O5'
_chemical_formula_weight         175.05

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.65560(10)
_cell_length_b                   13.0629(2)
_cell_length_c                   7.35430(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.636(2)
_cell_angle_gamma                90
_cell_volume                     722.826(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.8426
_cell_measurement_theta_max      32.3736

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            20900
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_full        31
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             2300
_reflns_number_gt                1750
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2300
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0859
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.268

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C C 0.58232(11) 0.10609(6) 0.16425(12) 0.01363(17) Uani 1 1 d . . .
N1 N 0.71880(9) 0.05117(5) 0.24901(10) 0.01506(16) Uani 1 1 d . . .
N2 N 0.64068(9) -0.03190(6) 0.30591(10) 0.01610(16) Uani 1 1 d . . .
N3 N 0.46579(9) -0.02423(6) 0.25554(10) 0.01588(17) Uani 1 1 d . . .
N4 N 0.42523(9) 0.06408(5) 0.16324(10) 0.01444(16) Uani 1 1 d . . .
N5 N 0.60435(9) 0.20367(6) 0.07886(11) 0.01946(17) Uani 1 1 d . . .
O1 O 0.75658(9) 0.23747(5) 0.10021(12) 0.03119(19) Uani 1 1 d . . .
O2 O 0.47240(9) 0.24556(5) -0.00862(11) 0.02885(18) Uani 1 1 d . . .
O3 O 1.08898(8) 0.15741(5) 0.48560(9) 0.01450(14) Uani 1 1 d . . .
O4 O 1.07925(9) 0.13367(5) 0.03996(9) 0.01419(14) Uani 1 1 d . . .
O5 O 1.09651(8) -0.05045(5) 0.29023(9) 0.01435(14) Uani 1 1 d . . .
Li Li 0.98749(19) 0.08895(12) 0.2583(2) 0.0165(3) Uani 1 1 d . . .
H3A H 1.0923(17) 0.2214(13) 0.5035(19) 0.041(4) Uiso 1 1 d . . .
H3B H 1.187(2) 0.1365(10) 0.540(2) 0.037(4) Uiso 1 1 d . . .
H4A H 1.0245(19) 0.1067(11) -0.068(2) 0.047(4) Uiso 1 1 d . . .
H4B H 1.184(2) 0.1146(11) 0.0573(19) 0.037(4) Uiso 1 1 d . . .
H5A H 1.2052(18) -0.0605(9) 0.3050(18) 0.024(3) Uiso 1 1 d . . .
H5B H 1.057(2) -0.0959(13) 0.369(2) 0.057(4) Uiso 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
C 0.0117(4) 0.0141(4) 0.0151(4) -0.0018(3) 0.0027(3) 0.0005(3)
N1 0.0124(3) 0.0158(3) 0.0163(4) -0.0014(3) 0.0012(3) 0.0004(3)
N2 0.0125(3) 0.0188(4) 0.0165(4) 0.0008(3) 0.0012(3) -0.0006(3)
N3 0.0130(3) 0.0179(4) 0.0164(4) 0.0021(3) 0.0015(3) 0.0014(3)
N4 0.0130(3) 0.0149(3) 0.0152(4) -0.0003(3) 0.0018(3) 0.0006(3)
N5 0.0164(4) 0.0149(4) 0.0283(4) -0.0004(3) 0.0073(3) 0.0007(3)
O1 0.0182(3) 0.0213(4) 0.0558(5) 0.0013(3) 0.0114(3) -0.0060(3)
O2 0.0233(4) 0.0214(3) 0.0412(4) 0.0106(3) 0.0042(3) 0.0054(3)
O3 0.0134(3) 0.0118(3) 0.0174(3) 0.0000(2) 0.0005(2) 0.0005(2)
O4 0.0116(3) 0.0147(3) 0.0158(3) 0.0006(2) 0.0013(2) 0.0013(2)
O5 0.0123(3) 0.0136(3) 0.0173(3) 0.0018(2) 0.0029(2) 0.0004(2)
Li 0.0142(7) 0.0180(7) 0.0172(7) -0.0006(5) 0.0027(6) -0.0008(6)

_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
C N4 1.3206(10) . ?
C N1 1.3246(11) . ?
C N5 1.4445(11) . ?
N1 N2 1.3426(10) . ?
N1 Li 2.1041(16) . ?
N2 N3 1.3255(10) . ?
N3 N4 1.3455(10) . ?
N5 O2 1.2223(10) . ?
N5 O1 1.2289(9) . ?
O3 Li 1.9283(16) . ?
O3 H3A 0.845(16) . ?
O3 H3B 0.826(16) . ?
O4 Li 1.9569(16) . ?
O4 H4A 0.899(16) . ?
O4 H4B 0.831(15) . ?
O5 Li 1.9989(17) . ?
O5 H5A 0.830(13) . ?
O5 H5B 0.919(18) . ?
Li H4B 2.323(14) . ?

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
N4 C N1 114.58(7) . . ?
N4 C N5 122.92(7) . . ?
N1 C N5 122.50(7) . . ?
C N1 N2 103.08(7) . . ?
C N1 Li 124.73(7) . . ?
N2 N1 Li 131.95(7) . . ?
N3 N2 N1 109.69(7) . . ?
N2 N3 N4 109.45(7) . . ?
C N4 N3 103.20(7) . . ?
O2 N5 O1 125.35(8) . . ?
O2 N5 C 118.20(7) . . ?
O1 N5 C 116.46(7) . . ?
Li O3 H3A 126.1(9) . . ?
Li O3 H3B 116.9(10) . . ?
H3A O3 H3B 104.6(12) . . ?
Li O4 H4A 115.4(9) . . ?
Li O4 H4B 105.6(9) . . ?
H4A O4 H4B 107.4(13) . . ?
Li O5 H5A 123.1(8) . . ?
Li O5 H5B 118.9(10) . . ?
H5A O5 H5B 104.8(12) . . ?
O3 Li O4 115.13(8) . . ?
O3 Li O5 103.18(7) . . ?
O4 Li O5 99.38(7) . . ?
O3 Li N1 111.84(8) . . ?
O4 Li N1 122.70(8) . . ?
O5 Li N1 100.06(7) . . ?
O3 Li H4B 106.3(4) . . ?
O4 Li H4B 20.1(4) . . ?
O5 Li H4B 84.3(4) . . ?
N1 Li H4B 139.4(4) . . ?

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
N4 C N1 N2 -0.10(10) . . . . ?
N5 C N1 N2 -179.67(7) . . . . ?
N4 C N1 Li 174.87(8) . . . . ?
N5 C N1 Li -4.69(12) . . . . ?
C N1 N2 N3 -0.15(9) . . . . ?
Li N1 N2 N3 -174.59(8) . . . . ?
N1 N2 N3 N4 0.34(10) . . . . ?
N1 C N4 N3 0.30(10) . . . . ?
N5 C N4 N3 179.86(8) . . . . ?
N2 N3 N4 C -0.38(9) . . . . ?
N4 C N5 O2 -5.06(13) . . . . ?
N1 C N5 O2 174.46(8) . . . . ?
N4 C N5 O1 175.28(8) . . . . ?
N1 C N5 O1 -5.19(12) . . . . ?
C N1 Li O3 97.64(10) . . . . ?
N2 N1 Li O3 -88.95(11) . . . . ?
C N1 Li O4 -45.58(13) . . . . ?
N2 N1 Li O4 127.83(10) . . . . ?
C N1 Li O5 -153.67(8) . . . . ?
N2 N1 Li O5 19.74(12) . . . . ?

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 H3A O4 0.845(16) 1.918(17) 2.7613(9) 175.4(13) 4_566
O3 H3B N2 0.826(16) 2.084(16) 2.8550(10) 155.0(12) 3_756
O4 H4A O5 0.899(16) 1.873(16) 2.7718(9) 178.1(13) 3_755
O4 H4B N4 0.831(15) 1.977(16) 2.7888(10) 165.5(13) 1_655
O5 H5A N3 0.830(13) 2.146(14) 2.9053(10) 152.2(11) 1_655
O5 H5B O3 0.919(18) 1.865(18) 2.7478(9) 160.4(14) 3_756
O5 H5B O1 0.919(18) 2.590(16) 3.0422(9) 110.9(11) 2_745

# Attachment 'dx218-NaNT_2H2O.cif'

data_dx218_rrp
_database_code_depnum_ccdc_archive 'CCDC 692854'

_audit_creation_date             2008-05-29T15:20:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'Na, C N5 O2, 2(H2 O)'
_chemical_formula_sum            'C H4 N5 Na O4'
_chemical_formula_weight         173.08

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4266(9)
_cell_length_b                   7.8747(14)
_cell_length_c                   8.180(3)
_cell_angle_alpha                104.663(13)
_cell_angle_beta                 109.778(15)
_cell_angle_gamma                110.281(15)
_cell_volume                     331.66(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2213
_cell_measurement_theta_min      3.8149
_cell_measurement_theta_max      32.0428

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             176
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            4558
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        29
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             1763
_reflns_number_gt                1231
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1763
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.07
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.307

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C C -0.18476(19) -0.39556(17) 0.57379(15) 0.0177(2) Uani 1 1 d . . .
O1 O -0.07411(15) -0.21632(14) 0.88470(12) 0.0302(2) Uani 1 1 d . . .
O2 O -0.24817(18) -0.53895(14) 0.77520(13) 0.0353(2) Uani 1 1 d . . .
O3 O 0.45496(17) 0.14109(15) 0.93601(14) 0.0267(2) Uani 1 1 d . . .
O4 O -0.40163(16) -0.01471(15) 0.67129(16) 0.0250(2) Uani 1 1 d . . .
N4 N -0.29562(16) -0.56589(14) 0.42188(13) 0.0207(2) Uani 1 1 d . . .
N3 N -0.26301(18) -0.50576(15) 0.28869(13) 0.0229(2) Uani 1 1 d . . .
N2 N -0.13974(17) -0.30861(15) 0.36302(14) 0.0230(2) Uani 1 1 d . . .
N1 N -0.08706(17) -0.23373(14) 0.54685(13) 0.0212(2) Uani 1 1 d . . .
N5 N -0.16814(17) -0.38423(16) 0.75742(14) 0.0224(2) Uani 1 1 d . . .
Na Na 0.03703(8) 0.08947(7) 0.79301(6) 0.02219(14) Uani 1 1 d . . .
H31 H 0.562(3) 0.256(3) 1.026(3) 0.050 Uiso 1 1 d . . .
H32 H 0.474(7) 0.058(6) 0.971(5) 0.050 Uiso 0.50(2) 1 d P . .
H33 H 0.525(6) 0.132(5) 0.856(6) 0.050 Uiso 0.50(2) 1 d P . .
H41 H -0.490(3) -0.127(3) 0.642(2) 0.050 Uiso 1 1 d . . .
H42 H -0.457(6) 0.000(5) 0.572(5) 0.050 Uiso 0.50(2) 1 d P . .
H43 H -0.399(6) 0.059(6) 0.758(6) 0.050 Uiso 0.50(2) 1 d P . .

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
C 0.0159(5) 0.0173(6) 0.0188(5) 0.0067(5) 0.0083(4) 0.0072(5)
O1 0.0332(5) 0.0295(5) 0.0186(4) 0.0040(4) 0.0115(4) 0.0104(4)
O2 0.0464(5) 0.0340(6) 0.0388(5) 0.0244(5) 0.0273(5) 0.0193(5)
O3 0.0257(5) 0.0239(5) 0.0231(5) 0.0063(4) 0.0089(4) 0.0094(4)
O4 0.0269(5) 0.0206(5) 0.0244(5) 0.0087(4) 0.0119(4) 0.0085(4)
N4 0.0199(5) 0.0182(5) 0.0215(5) 0.0069(4) 0.0100(4) 0.0071(4)
N3 0.0242(5) 0.0211(6) 0.0204(5) 0.0075(4) 0.0103(4) 0.0087(4)
N2 0.0255(5) 0.0216(5) 0.0215(5) 0.0088(4) 0.0119(4) 0.0101(4)
N1 0.0231(5) 0.0185(5) 0.0217(5) 0.0083(4) 0.0114(4) 0.0090(4)
N5 0.0212(5) 0.0271(6) 0.0217(5) 0.0110(5) 0.0118(4) 0.0119(4)
Na 0.0244(2) 0.0202(3) 0.0199(2) 0.0078(2) 0.01098(19) 0.0084(2)

_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
C N4 1.3211(16) . ?
C N1 1.3221(14) . ?
C N5 1.4466(15) . ?
O1 N5 1.2333(15) . ?
O1 Na 2.4660(14) 2_557 ?
O1 Na 2.6373(11) . ?
O2 N5 1.2148(13) . ?
O3 Na 2.3714(11) . ?
O3 H31 0.851(19) . ?
O3 H32 0.81(3) . ?
O3 H33 0.91(5) . ?
O4 Na 2.3865(11) . ?
O4 H41 0.783(19) . ?
O4 H42 0.82(3) . ?
O4 H43 0.79(5) . ?
N4 N3 1.3424(13) . ?
N3 N2 1.3232(15) . ?
N2 N1 1.3385(15) . ?
N2 Na 2.4368(11) 2_556 ?
N1 Na 2.4657(13) . ?
Na N2 2.4368(11) 2_556 ?
Na O1 2.4660(14) 2_557 ?
Na Na 4.0890(16) 2_557 ?
Na H43 2.64(4) . ?

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
N4 C N1 115.04(10) . . ?
N4 C N5 123.17(10) . . ?
N1 C N5 121.79(10) . . ?
N5 O1 Na 134.26(7) . 2_557 ?
N5 O1 Na 117.89(7) . . ?
Na O1 Na 106.45(4) 2_557 . ?
Na O3 H31 115.1(12) . . ?
Na O3 H32 116(3) . . ?
H31 O3 H32 108(3) . . ?
Na O3 H33 115(2) . . ?
H31 O3 H33 102(2) . . ?
H32 O3 H33 98(4) . . ?
Na O4 H41 117.0(13) . . ?
Na O4 H42 111(2) . . ?
H41 O4 H42 104(3) . . ?
Na O4 H43 100(2) . . ?
H41 O4 H43 113(3) . . ?
H42 O4 H43 113(4) . . ?
C N4 N3 102.65(9) . . ?
N2 N3 N4 109.75(9) . . ?
N3 N2 N1 109.78(9) . . ?
N3 N2 Na 129.23(7) . 2_556 ?
N1 N2 Na 120.83(8) . 2_556 ?
C N1 N2 102.79(9) . . ?
C N1 Na 117.76(8) . . ?
N2 N1 Na 137.44(7) . . ?
O2 N5 O1 124.83(10) . . ?
O2 N5 C 118.25(11) . . ?
O1 N5 C 116.92(10) . . ?
O3 Na O4 168.35(4) . . ?
O3 Na N2 91.97(4) . 2_556 ?
O4 Na N2 99.47(4) . 2_556 ?
O3 Na N1 89.45(5) . . ?
O4 Na N1 86.32(4) . . ?
N2 Na N1 100.81(4) 2_556 . ?
O3 Na O1 88.93(4) . 2_557 ?
O4 Na O1 86.86(4) . 2_557 ?
N2 Na O1 121.83(4) 2_556 2_557 ?
N1 Na O1 137.36(4) . 2_557 ?
O3 Na O1 84.87(4) . . ?
O4 Na O1 83.53(4) . . ?
N2 Na O1 164.32(4) 2_556 . ?
N1 Na O1 63.87(4) . . ?
O1 Na O1 73.55(4) 2_557 . ?
O3 Na Na 86.05(4) . 2_557 ?
O4 Na Na 83.93(3) . 2_557 ?
N2 Na Na 159.89(4) 2_556 2_557 ?
N1 Na Na 99.18(4) . 2_557 ?
O1 Na Na 38.21(3) 2_557 2_557 ?
O1 Na Na 35.34(2) . 2_557 ?
O3 Na H43 159.9(9) . . ?
O4 Na H43 17.1(9) . . ?
N2 Na H43 101.3(8) 2_556 . ?
N1 Na H43 102.5(10) . . ?
O1 Na H43 71.3(9) 2_557 . ?
O1 Na H43 86.1(8) . . ?
Na Na H43 76.3(8) 2_557 . ?

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
N1 C N4 N3 0.48(12) . . . . ?
N5 C N4 N3 -179.08(9) . . . . ?
C N4 N3 N2 -0.42(11) . . . . ?
N4 N3 N2 N1 0.25(12) . . . . ?
N4 N3 N2 Na -175.06(7) . . . 2_556 ?
N4 C N1 N2 -0.34(13) . . . . ?
N5 C N1 N2 179.23(10) . . . . ?
N4 C N1 Na 166.32(7) . . . . ?
N5 C N1 Na -14.11(13) . . . . ?
N3 N2 N1 C 0.05(12) . . . . ?
Na N2 N1 C 175.81(7) 2_556 . . . ?
N3 N2 N1 Na -162.38(8) . . . . ?
Na N2 N1 Na 13.38(14) 2_556 . . . ?
Na O1 N5 O2 -8.97(18) 2_557 . . . ?
Na O1 N5 O2 -173.33(9) . . . . ?
Na O1 N5 C 170.57(7) 2_557 . . . ?
Na O1 N5 C 6.20(12) . . . . ?
N4 C N5 O2 4.06(16) . . . . ?
N1 C N5 O2 -175.47(10) . . . . ?
N4 C N5 O1 -175.51(10) . . . . ?
N1 C N5 O1 4.96(15) . . . . ?
C N1 Na O3 95.86(8) . . . . ?
N2 N1 Na O3 -103.58(11) . . . . ?
C N1 Na O4 -73.29(8) . . . . ?
N2 N1 Na O4 87.28(11) . . . . ?
C N1 Na N2 -172.24(8) . . . 2_556 ?
N2 N1 Na N2 -11.67(13) . . . 2_556 ?
C N1 Na O1 8.03(10) . . . 2_557 ?
N2 N1 Na O1 168.60(9) . . . 2_557 ?
C N1 Na O1 11.30(7) . . . . ?
N2 N1 Na O1 171.87(12) . . . . ?
C N1 Na Na 9.95(8) . . . 2_557 ?
N2 N1 Na Na 170.52(10) . . . 2_557 ?
N5 O1 Na O3 -101.21(9) . . . . ?
Na O1 Na O3 90.40(5) 2_557 . . . ?
N5 O1 Na O4 79.76(9) . . . . ?
Na O1 Na O4 -88.63(5) 2_557 . . . ?
N5 O1 Na N2 -22.27(17) . . . 2_556 ?
Na O1 Na N2 169.34(12) 2_557 . . 2_556 ?
N5 O1 Na N1 -9.31(8) . . . . ?
Na O1 Na N1 -177.69(5) 2_557 . . . ?
N5 O1 Na O1 168.39(10) . . . 2_557 ?
Na O1 Na O1 0.0 2_557 . . 2_557 ?
N5 O1 Na Na 168.39(10) . . . 2_557 ?

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 H31 N3 0.851(19) 2.063(19) 2.8718(18) 158.6(16) 1_666
O4 H41 N4 0.783(19) 2.14(2) 2.9226(15) 175.2(17) 2_446
O3 H32 O3 0.81(3) 2.02(3) 2.833(2) 176(4) 2_657
O4 H42 O4 0.82(3) 1.94(3) 2.764(2) 176(4) 2_456
O3 H33 O4 0.91(5) 1.95(5) 2.7987(18) 153(3) 1_655
O4 H43 O3 0.79(5) 2.07(5) 2.7987(18) 154(3) 1_455

data_dx222_rrp
_database_code_depnum_ccdc_archive 'CCDC 692855'

_audit_creation_date             2008-05-29T15:25:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C N5 O2, K'
_chemical_formula_sum            'C K N5 O2'
_chemical_formula_weight         153.16

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   4.8268(3)
_cell_length_b                   13.1717(8)
_cell_length_c                   7.9423(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.363(7)
_cell_angle_gamma                90
_cell_volume                     501.84(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      4.0185
_cell_measurement_theta_max      32.4434

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area detector'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            6536
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             1461
_reflns_number_gt                1093
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1461
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0601
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_restrained_S_all      0.99
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.199

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

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
C C 1.0446(3) 0.61784(9) 0.71063(16) 0.0215(3) Uani 1 1 d . . .
O1 O 0.8506(2) 0.48151(8) 0.83173(13) 0.0350(3) Uani 1 1 d . . .
O2 O 0.7171(2) 0.63300(7) 0.89592(13) 0.0343(3) Uani 1 1 d . . .
K K 0.34516(7) 0.35918(2) 0.73806(4) 0.02890(10) Uani 1 1 d . . .
N1 N 1.2230(2) 0.56202(8) 0.63534(14) 0.0281(3) Uani 1 1 d . . .
N2 N 1.3546(3) 0.63125(9) 0.55051(16) 0.0321(3) Uani 1 1 d . . .
N3 N 1.2542(3) 0.72326(9) 0.57590(15) 0.0325(3) Uani 1 1 d . . .
N4 N 1.0541(2) 0.71618(8) 0.67920(15) 0.0290(3) Uani 1 1 d . . .
N5 N 0.8578(2) 0.57455(9) 0.82039(14) 0.0252(2) 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
C 0.0207(6) 0.0233(7) 0.0205(6) -0.0012(5) 0.0026(5) -0.0003(5)
O1 0.0376(6) 0.0279(5) 0.0400(6) 0.0059(4) 0.0067(5) -0.0051(4)
O2 0.0319(5) 0.0427(6) 0.0306(5) -0.0035(4) 0.0137(4) 0.0045(5)
K 0.03058(17) 0.02382(15) 0.03439(18) 0.00386(13) 0.01298(12) -0.00021(12)
N1 0.0279(6) 0.0255(6) 0.0319(6) -0.0018(5) 0.0083(5) 0.0017(5)
N2 0.0296(6) 0.0357(7) 0.0326(7) -0.0002(5) 0.0111(5) -0.0009(5)
N3 0.0330(6) 0.0321(7) 0.0334(6) 0.0043(5) 0.0082(5) -0.0029(5)
N4 0.0323(6) 0.0240(6) 0.0320(6) 0.0014(5) 0.0093(5) 0.0014(5)
N5 0.0233(5) 0.0276(6) 0.0246(6) 0.0014(5) 0.0026(4) 0.0001(5)

_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
C N4 1.3209(16) . ?
C N1 1.3242(16) . ?
C N5 1.4398(16) . ?
O1 N5 1.2295(14) . ?
O1 K 2.9496(10) . ?
O1 K 3.0399(11) 1_655 ?
O2 N5 1.2262(14) . ?
O2 K 2.9573(10) 3_667 ?
O2 K 3.1666(10) 2_656 ?
K N4 2.8240(12) 2_646 ?
K N1 2.8363(12) 1_455 ?
K N2 2.8470(12) 3_766 ?
K N3 2.9147(13) 2_746 ?
K O2 2.9573(10) 3_667 ?
K O1 3.0399(11) 1_455 ?
K O2 3.1666(10) 2_646 ?
K N4 3.4591(12) 2_746 ?
K K 4.8268(3) 1_455 ?
K K 4.8268(3) 1_655 ?
K K 4.9034(4) 4_565 ?
N1 N2 1.3356(15) . ?
N1 K 2.8363(12) 1_655 ?
N2 N3 1.3289(16) . ?
N2 K 2.8470(12) 3_766 ?
N3 N4 1.3378(16) . ?
N3 K 2.9147(13) 2_756 ?
N4 K 2.8240(12) 2_656 ?
N4 K 3.4591(12) 2_756 ?

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
N4 C N1 114.91(12) . . ?
N4 C N5 122.68(11) . . ?
N1 C N5 122.40(11) . . ?
N5 O1 K 123.71(8) . . ?
N5 O1 K 118.77(8) . 1_655 ?
K O1 K 107.38(3) . 1_655 ?
N5 O2 K 128.67(8) . 3_667 ?
N5 O2 K 117.61(8) . 2_656 ?
K O2 K 106.34(3) 3_667 2_656 ?
N4 K N1 124.73(3) 2_646 1_455 ?
N4 K N2 129.66(4) 2_646 3_766 ?
N1 K N2 80.50(3) 1_455 3_766 ?
N4 K N3 84.49(4) 2_646 2_746 ?
N1 K N3 146.05(3) 1_455 2_746 ?
N2 K N3 93.84(4) 3_766 2_746 ?
N4 K O1 150.74(3) 2_646 . ?
N1 K O1 72.41(3) 1_455 . ?
N2 K O1 72.44(3) 3_766 . ?
N3 K O1 73.97(3) 2_746 . ?
N4 K O2 69.40(3) 2_646 3_667 ?
N1 K O2 102.09(3) 1_455 3_667 ?
N2 K O2 154.97(4) 3_766 3_667 ?
N3 K O2 69.94(3) 2_746 3_667 ?
O1 K O2 84.52(3) . 3_667 ?
N4 K O1 73.86(3) 2_646 1_455 ?
N1 K O1 55.06(3) 1_455 1_455 ?
N2 K O1 131.08(3) 3_766 1_455 ?
N3 K O1 134.14(3) 2_746 1_455 ?
O1 K O1 107.38(3) . 1_455 ?
O2 K O1 64.71(3) 3_667 1_455 ?
N4 K O2 53.76(3) 2_646 2_646 ?
N1 K O2 141.32(3) 1_455 2_646 ?
N2 K O2 78.99(3) 3_766 2_646 ?
N3 K O2 68.00(3) 2_746 2_646 ?
O1 K O2 130.07(3) . 2_646 ?
O2 K O2 110.29(2) 3_667 2_646 ?
O1 K O2 122.21(3) 1_455 2_646 ?
N4 K N4 99.90(3) 2_646 2_746 ?
N1 K N4 135.30(3) 1_455 2_746 ?
N2 K N4 71.71(3) 3_766 2_746 ?
N3 K N4 22.19(3) 2_746 2_746 ?
O1 K N4 66.23(3) . 2_746 ?
O2 K N4 90.38(3) 3_667 2_746 ?
O1 K N4 155.03(3) 1_455 2_746 ?
O2 K N4 66.29(3) 2_646 2_746 ?
N4 K K 44.91(2) 2_646 1_455 ?
N1 K K 79.86(2) 1_455 1_455 ?
N2 K K 126.75(3) 3_766 1_455 ?
N3 K K 127.40(2) 2_746 1_455 ?
O1 K K 143.06(2) . 1_455 ?
O2 K K 77.84(2) 3_667 1_455 ?
O1 K K 35.68(2) 1_455 1_455 ?
O2 K K 86.69(2) 2_646 1_455 ?
N4 K K 144.806(19) 2_746 1_455 ?
N4 K K 135.09(2) 2_646 1_655 ?
N1 K K 100.14(2) 1_455 1_655 ?
N2 K K 53.25(3) 3_766 1_655 ?
N3 K K 52.60(2) 2_746 1_655 ?
O1 K K 36.94(2) . 1_655 ?
O2 K K 102.16(2) 3_667 1_655 ?
O1 K K 144.32(2) 1_455 1_655 ?
O2 K K 93.31(2) 2_646 1_655 ?
N4 K K 35.194(19) 2_746 1_655 ?
K K K 180.000(16) 1_455 1_655 ?
N4 K K 81.86(3) 2_646 4_565 ?
N1 K K 109.77(2) 1_455 4_565 ?
N2 K K 47.80(3) 3_766 4_565 ?
N3 K K 89.47(3) 2_746 4_565 ?
O1 K K 116.77(2) . 4_565 ?
O2 K K 145.65(2) 3_667 4_565 ?
O1 K K 125.42(2) 1_455 4_565 ?
O2 K K 35.363(18) 2_646 4_565 ?
N4 K K 76.07(2) 2_746 4_565 ?
K K K 95.150(6) 1_455 4_565 ?
K K K 84.850(6) 1_655 4_565 ?
C N1 N2 102.59(11) . . ?
C N1 K 121.20(8) . 1_655 ?
N2 N1 K 133.86(8) . 1_655 ?
N3 N2 N1 110.14(11) . . ?
N3 N2 K 107.97(8) . 3_766 ?
N1 N2 K 138.53(8) . 3_766 ?
N2 N3 N4 109.25(11) . . ?
N2 N3 K 113.86(9) . 2_756 ?
N4 N3 K 102.44(8) . 2_756 ?
C N4 N3 103.11(10) . . ?
C N4 K 124.84(9) . 2_656 ?
N3 N4 K 130.83(8) . 2_656 ?
C N4 K 122.95(8) . 2_756 ?
N3 N4 K 55.37(7) . 2_756 ?
K N4 K 99.90(3) 2_656 2_756 ?
O2 N5 O1 124.65(12) . . ?
O2 N5 C 117.74(11) . . ?
O1 N5 C 117.62(11) . . ?

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
N5 O1 K N4 -123.26(10) . . . 2_646 ?
K O1 K N4 92.14(7) 1_655 . . 2_646 ?
N5 O1 K N1 7.81(10) . . . 1_455 ?
K O1 K N1 -136.79(4) 1_655 . . 1_455 ?
N5 O1 K N2 93.15(10) . . . 3_766 ?
K O1 K N2 -51.45(4) 1_655 . . 3_766 ?
N5 O1 K N3 -167.41(10) . . . 2_746 ?
K O1 K N3 47.99(3) 1_655 . . 2_746 ?
N5 O1 K O2 -96.73(10) . . . 3_667 ?
K O1 K O2 118.67(3) 1_655 . . 3_667 ?
N5 O1 K O1 -35.40(12) . . . 1_455 ?
K O1 K O1 180.0 1_655 . . 1_455 ?
N5 O1 K O2 151.27(9) . . . 2_646 ?
K O1 K O2 6.67(5) 1_655 . . 2_646 ?
N5 O1 K N4 170.43(11) . . . 2_746 ?
K O1 K N4 25.83(3) 1_655 . . 2_746 ?
N5 O1 K K -35.40(12) . . . 1_455 ?
K O1 K K 180.0 1_655 . . 1_455 ?
N5 O1 K K 144.60(12) . . . 1_655 ?
N5 O1 K K 111.55(10) . . . 4_565 ?
K O1 K K -33.05(4) 1_655 . . 4_565 ?
N4 C N1 N2 0.16(15) . . . . ?
N5 C N1 N2 -178.96(11) . . . . ?
N4 C N1 K 165.02(9) . . . 1_655 ?
N5 C N1 K -14.09(17) . . . 1_655 ?
C N1 N2 N3 -0.24(15) . . . . ?
K N1 N2 N3 -162.20(9) 1_655 . . . ?
C N1 N2 K -155.92(11) . . . 3_766 ?
K N1 N2 K 42.12(19) 1_655 . . 3_766 ?
N1 N2 N3 N4 0.26(16) . . . . ?
K N2 N3 N4 163.59(9) 3_766 . . . ?
N1 N2 N3 K 114.08(10) . . . 2_756 ?
K N2 N3 K -82.59(8) 3_766 . . 2_756 ?
N1 C N4 N3 -0.01(15) . . . . ?
N5 C N4 N3 179.10(12) . . . . ?
N1 C N4 K 168.49(9) . . . 2_656 ?
N5 C N4 K -12.40(17) . . . 2_656 ?
N1 C N4 K -57.02(14) . . . 2_756 ?
N5 C N4 K 122.08(11) . . . 2_756 ?
N2 N3 N4 C -0.15(14) . . . . ?
K N3 N4 C -121.19(9) 2_756 . . . ?
N2 N3 N4 K -167.66(9) . . . 2_656 ?
K N3 N4 K 71.30(11) 2_756 . . 2_656 ?
N2 N3 N4 K 121.04(12) . . . 2_756 ?
K O2 N5 O1 51.57(18) 3_667 . . . ?
K O2 N5 O1 -162.82(10) 2_656 . . . ?
K O2 N5 C -128.41(10) 3_667 . . . ?
K O2 N5 C 17.20(14) 2_656 . . . ?
K O1 N5 O2 60.56(16) . . . . ?
K O1 N5 O2 -158.55(10) 1_655 . . . ?
K O1 N5 C -119.47(10) . . . . ?
K O1 N5 C 21.43(15) 1_655 . . . ?
N4 C N5 O2 -5.19(19) . . . . ?
N1 C N5 O2 173.85(12) . . . . ?
N4 C N5 O1 174.83(12) . . . . ?
N1 C N5 O1 -6.13(19) . . . . ?