# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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data_gh
_database_code_depnum_ccdc_archive 'CCDC 770509'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H13.50 Au Cl N5 O7.25'
_chemical_formula_weight         528.15

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   24.5647(9)
_cell_length_b                   6.7463(2)
_cell_length_c                   17.7095(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.215(3)
_cell_angle_gamma                90.00
_cell_volume                     2934.17(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4834
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.41

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    10.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrystAlis Red (Clark & Reid,
1995; Oxford Diffraction,2009)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20068
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1628
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5164
_reflns_number_gt                3004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Oxford Diffraction (2009) CrysAlis CCD
;
_computing_cell_refinement       
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_data_reduction        
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Simens Analytical X-Ray Instruments (1989),
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.

Restraints for the approximate isotropic behaviour were applied
to the displacement parameters of all atoms
;

_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^)+(0.0152P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   -0.021(11)
_refine_ls_number_reflns         5164
_refine_ls_number_parameters     404
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_restrained_S_all      0.774
_refine_ls_shift/su_max          0.001
_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
Au1 Au 0.81034(2) 0.27064(11) 0.82716(3) 0.02559(16) Uani 1 1 d U . .
Cl1 Cl 0.78730(13) 0.2402(8) 0.70154(15) 0.0314(8) Uani 1 1 d U . .
O1 O 0.7813(4) 0.4396(14) 1.0403(6) 0.044(3) Uani 1 1 d U . .
O2 O 0.8824(4) 0.6607(14) 0.9531(6) 0.047(3) Uani 1 1 d U . .
O3 O 0.9388(5) 0.5180(16) 1.0357(7) 0.061(3) Uani 1 1 d U . .
H3O H 0.9557 0.6221 1.0316 0.092 Uiso 1 1 calc R . .
N1 N 0.7329(3) 0.266(3) 0.8575(5) 0.029(2) Uani 1 1 d U . .
H1N H 0.7121 0.3190 0.8203 0.035 Uiso 1 1 d R . .
H2N H 0.7220 0.1402 0.8647 0.035 Uiso 1 1 d R . .
N2 N 0.8238(4) 0.3089(17) 0.9391(5) 0.027(3) Uani 1 1 d U . .
N3 N 0.8898(4) 0.272(3) 0.8055(5) 0.025(2) Uani 1 1 d U . .
N4 N 0.9678(5) 0.3509(14) 0.7570(7) 0.039(4) Uani 1 1 d U . .
H4N H 0.9916 0.3839 0.7244 0.047 Uiso 1 1 d R . .
C1 C 0.7269(6) 0.3880(19) 0.9291(9) 0.031(4) Uani 1 1 d U . .
H11 H 0.6978 0.3314 0.9584 0.037 Uiso 1 1 d R . .
H12 H 0.7172 0.5238 0.9168 0.037 Uiso 1 1 d R . .
C2 C 0.7786(6) 0.3823(18) 0.9751(9) 0.026(4) Uani 1 1 d U . .
C3 C 0.8753(5) 0.3115(17) 0.9763(7) 0.017(4) Uani 1 1 d U . .
H3 H 0.8703 0.2574 1.0270 0.020 Uiso 1 1 d R . .
C4 C 0.9154(6) 0.1784(18) 0.9384(8) 0.035(4) Uani 1 1 d U . .
H41 H 0.9483 0.1663 0.9694 0.042 Uiso 1 1 d R . .
H42 H 0.8999 0.0473 0.9315 0.042 Uiso 1 1 d R . .
C5 C 0.9288(5) 0.259(4) 0.8628(7) 0.034(3) Uani 1 1 d U . .
C6 C 0.9769(6) 0.306(2) 0.8330(8) 0.039(4) Uani 1 1 d U . .
H6 H 1.0108 0.3080 0.8574 0.047 Uiso 1 1 d R . .
C7 C 0.9153(6) 0.3320(19) 0.7451(9) 0.040(5) Uani 1 1 d U . .
H7 H 0.8984 0.3499 0.6981 0.048 Uiso 1 1 d R . .
C8 C 0.8960(6) 0.517(2) 0.9859(8) 0.026(4) Uani 1 1 d U . .
Au1' Au 0.78569(2) 0.74802(10) 0.68171(3) 0.02635(16) Uani 1 1 d U . .
Cl1' Cl 0.75465(14) 0.7758(9) 0.80271(16) 0.0415(9) Uani 1 1 d U . .
O1' O 0.7720(4) 0.5872(15) 0.4640(5) 0.044(3) Uani 1 1 d U . .
O2' O 0.8737(5) 0.3800(14) 0.5667(6) 0.054(3) Uani 1 1 d U . .
O3' O 0.9413(5) 0.5512(16) 0.5243(8) 0.073(4) Uani 1 1 d U . .
H3O' H 0.9550 0.4403 0.5241 0.109 Uiso 1 1 calc R . .
N1' N 0.7095(4) 0.7040(17) 0.6390(6) 0.037(4) Uani 1 1 d U . .
H1N' H 0.6910 0.6263 0.6708 0.045 Uiso 1 1 d R . .
H2N' H 0.6920 0.8211 0.6356 0.045 Uiso 1 1 d R . .
N2' N 0.8058(4) 0.7073(16) 0.5727(6) 0.026(3) Uani 1 1 d U . .
N3' N 0.8596(4) 0.790(2) 0.7139(5) 0.026(3) Uani 1 1 d U . .
N4' N 0.9372(5) 0.8180(16) 0.7824(7) 0.037(4) Uani 1 1 d U . .
H4N' H 0.9596 0.8332 0.8199 0.044 Uiso 1 1 d R . .
C1' C 0.7102(6) 0.605(2) 0.5621(8) 0.038(4) Uani 1 1 d U . .
H11' H 0.7006 0.4656 0.5656 0.045 Uiso 1 1 d R . .
H12' H 0.6844 0.6697 0.5280 0.045 Uiso 1 1 d R . .
C2' C 0.7657(6) 0.630(2) 0.5310(8) 0.032(4) Uani 1 1 d U . .
C3' C 0.8606(5) 0.736(3) 0.5453(6) 0.029(3) Uani 1 1 d U . .
H3' H 0.8575 0.7808 0.4927 0.035 Uiso 1 1 d R . .
C4' C 0.8903(7) 0.891(2) 0.5870(9) 0.036(5) Uani 1 1 d U . .
H41' H 0.9251 0.9081 0.5633 0.044 Uiso 1 1 d R . .
H42' H 0.8709 1.0156 0.5827 0.044 Uiso 1 1 d R . .
C5' C 0.9011(6) 0.8485(18) 0.6715(9) 0.034(4) Uani 1 1 d U . .
C6' C 0.9475(7) 0.858(2) 0.7093(10) 0.054(5) Uani 1 1 d U . .
H6' H 0.9823 0.8703 0.6899 0.064 Uiso 1 1 d R . .
C7' C 0.8839(5) 0.773(3) 0.7830(7) 0.039(3) Uani 1 1 d U . .
H7' H 0.8662 0.7287 0.8257 0.047 Uiso 1 1 d R . .
C8' C 0.8904(7) 0.539(2) 0.5487(8) 0.031(4) Uani 1 1 d U . .
N1N N 0.9398(6) 0.901(2) 1.1384(8) 0.047(4) Uani 1 1 d U . .
O1N O 0.9797(5) 0.8424(14) 1.1032(7) 0.056(4) Uani 1 1 d U . .
O2N O 0.9425(5) 0.936(2) 1.2070(8) 0.083(4) Uani 1 1 d U . .
O3N O 0.8970(6) 0.930(2) 1.1064(9) 0.106(5) Uani 1 1 d U . .
N2N N 1.0901(7) 0.475(2) 0.6649(8) 0.051(4) Uani 1 1 d U . .
O4N O 1.0859(5) 0.296(3) 0.6829(8) 0.114(6) Uani 1 1 d U . .
O5N O 1.1333(5) 0.5442(17) 0.6511(8) 0.076(4) Uani 1 1 d U . .
O6N O 1.0469(7) 0.560(2) 0.6673(10) 0.111(6) Uani 1 1 d U . .
O1W O 1.0000 0.218(2) 0.5000 0.046(4) Uani 1 2 d SU . .
O2W O 1.1598(4) -0.1035(14) 0.7320(6) 0.053(3) Uani 1 1 d U . .
O3W O 1.0579(6) 0.966(2) 0.5913(8) 0.092(4) Uani 1 1 d U . .

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
Au1 0.0300(4) 0.0287(4) 0.0181(3) 0.0001(5) 0.0010(2) 0.0007(6)
Cl1 0.044(2) 0.029(2) 0.0212(16) -0.001(2) -0.0004(14) 0.001(3)
O1 0.056(7) 0.048(6) 0.027(6) -0.008(5) -0.001(5) 0.005(5)
O2 0.050(6) 0.044(6) 0.047(6) -0.003(5) -0.005(5) -0.005(5)
O3 0.065(7) 0.064(7) 0.054(7) -0.019(6) -0.022(6) 0.003(6)
N1 0.038(5) 0.025(5) 0.024(4) -0.007(6) -0.013(4) -0.008(6)
N2 0.023(6) 0.033(8) 0.026(5) 0.004(5) -0.003(5) -0.006(5)
N3 0.026(5) 0.033(6) 0.017(5) -0.007(7) 0.002(4) 0.002(8)
N4 0.040(7) 0.035(6) 0.042(7) -0.009(5) 0.018(6) -0.001(5)
C1 0.022(8) 0.034(7) 0.037(7) -0.013(6) -0.001(7) -0.006(6)
C2 0.038(8) 0.008(6) 0.034(7) 0.004(6) -0.004(7) 0.002(6)
C3 0.020(7) 0.012(8) 0.018(6) -0.003(5) -0.004(5) -0.004(6)
C4 0.033(8) 0.039(8) 0.033(7) 0.006(6) -0.019(6) 0.004(6)
C5 0.032(7) 0.034(6) 0.037(6) -0.005(9) 0.002(6) 0.008(9)
C6 0.043(8) 0.029(9) 0.044(7) 0.006(6) -0.005(6) -0.004(7)
C7 0.043(8) 0.044(9) 0.033(7) -0.011(6) -0.002(6) -0.006(7)
C8 0.028(7) 0.032(7) 0.019(7) -0.004(6) 0.006(6) 0.006(6)
Au1' 0.0328(4) 0.0269(3) 0.0195(3) -0.0023(5) 0.0035(3) -0.0006(6)
Cl1' 0.063(2) 0.036(2) 0.0264(17) -0.005(3) 0.0174(16) -0.007(3)
O1' 0.049(7) 0.055(6) 0.028(6) -0.017(5) 0.003(5) -0.003(5)
O2' 0.060(7) 0.041(6) 0.061(7) 0.006(5) 0.005(6) 0.013(5)
O3' 0.055(7) 0.067(7) 0.096(8) 0.010(6) 0.008(6) 0.013(6)
N1' 0.033(6) 0.044(8) 0.035(6) -0.003(5) 0.004(5) -0.003(5)
N2' 0.028(6) 0.032(8) 0.018(5) 0.015(5) -0.007(5) -0.002(5)
N3' 0.040(6) 0.016(7) 0.022(5) 0.007(6) 0.020(5) -0.001(6)
N4' 0.039(7) 0.043(8) 0.028(6) -0.001(5) -0.017(5) 0.003(6)
C1' 0.036(8) 0.046(8) 0.030(7) 0.001(6) -0.001(7) -0.010(7)
C2' 0.036(8) 0.030(7) 0.029(7) -0.008(6) -0.016(7) 0.004(6)
C3' 0.031(7) 0.035(8) 0.020(6) 0.002(7) -0.001(5) 0.005(8)
C4' 0.033(8) 0.038(8) 0.038(8) 0.001(7) 0.007(7) -0.004(7)
C5' 0.035(8) 0.027(7) 0.039(8) -0.007(6) -0.019(7) 0.011(6)
C6' 0.052(9) 0.049(8) 0.060(9) -0.009(7) 0.012(7) 0.020(7)
C7' 0.053(7) 0.025(6) 0.040(7) -0.018(8) 0.009(6) -0.001(9)
C8' 0.038(8) 0.033(8) 0.021(7) 0.006(6) 0.002(6) 0.003(7)
N1N 0.032(7) 0.070(7) 0.038(7) -0.003(6) -0.010(6) 0.003(6)
O1N 0.039(6) 0.073(8) 0.057(6) -0.011(5) 0.015(5) 0.004(5)
O2N 0.062(8) 0.122(8) 0.065(7) -0.009(6) -0.010(6) -0.012(7)
O3N 0.085(9) 0.136(9) 0.096(9) 0.002(7) -0.010(7) 0.007(8)
N2N 0.044(8) 0.039(7) 0.072(8) 0.011(6) 0.023(7) 0.016(7)
O4N 0.107(8) 0.080(9) 0.155(9) 0.017(8) 0.017(7) -0.024(8)
O5N 0.057(7) 0.076(7) 0.095(8) 0.004(6) 0.033(7) -0.002(6)
O6N 0.092(9) 0.114(9) 0.128(9) -0.007(8) 0.026(8) 0.024(7)
O1W 0.038(7) 0.042(9) 0.058(7) 0.000 0.006(6) 0.000
O2W 0.043(6) 0.065(6) 0.050(6) 0.001(5) 0.000(5) -0.007(5)
O3W 0.100(8) 0.107(8) 0.069(8) 0.010(7) 0.013(7) 0.012(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
Au1 N1 1.987(8) . ?
Au1 N3 1.996(9) . ?
Au1 N2 2.020(10) . ?
Au1 Cl1 2.293(3) . ?
O1 C2 1.218(15) . ?
O2 C8 1.174(14) . ?
O3 C8 1.358(16) . ?
N1 C1 1.521(17) . ?
N2 C2 1.384(16) . ?
N2 C3 1.415(14) . ?
N3 C7 1.317(16) . ?
N3 C5 1.384(13) . ?
N4 C7 1.307(16) . ?
N4 C6 1.395(16) . ?
C1 C2 1.496(19) . ?
C3 C8 1.485(18) . ?
C3 C4 1.501(16) . ?
C4 C5 1.487(18) . ?
C5 C6 1.342(17) . ?
Au1' N3' 1.913(10) . ?
Au1' N2' 2.021(10) . ?
Au1' N1' 2.026(10) . ?
Au1' Cl1' 2.297(3) . ?
O1' C2' 1.234(15) . ?
O2' C8' 1.195(15) . ?
O3' C8' 1.333(18) . ?
N1' C1' 1.519(16) . ?
N2' C2' 1.325(15) . ?
N2' C3' 1.454(14) . ?
N3' C5' 1.337(16) . ?
N3' C7' 1.354(14) . ?
N4' C7' 1.345(15) . ?
N4' C6' 1.352(16) . ?
C1' C2' 1.491(19) . ?
C3' C4' 1.46(2) . ?
C3' C8' 1.52(2) . ?
C4' C5' 1.54(2) . ?
C5' C6' 1.31(2) . ?
N1N O3N 1.200(16) . ?
N1N O2N 1.238(16) . ?
N1N O1N 1.239(15) . ?
N2N O5N 1.192(15) . ?
N2N O6N 1.208(17) . ?
N2N O4N 1.25(2) . ?

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 Au1 N3 175.3(4) . . ?
N1 Au1 N2 82.8(4) . . ?
N3 Au1 N2 92.7(4) . . ?
N1 Au1 Cl1 92.5(2) . . ?
N3 Au1 Cl1 92.1(3) . . ?
N2 Au1 Cl1 174.7(3) . . ?
C1 N1 Au1 109.2(8) . . ?
C2 N2 C3 120.0(11) . . ?
C2 N2 Au1 112.5(9) . . ?
C3 N2 Au1 125.7(8) . . ?
C7 N3 C5 106.3(12) . . ?
C7 N3 Au1 130.0(10) . . ?
C5 N3 Au1 121.6(8) . . ?
C7 N4 C6 105.8(12) . . ?
C2 C1 N1 110.1(12) . . ?
O1 C2 N2 121.5(14) . . ?
O1 C2 C1 122.5(14) . . ?
N2 C2 C1 116.0(14) . . ?
N2 C3 C8 111.4(11) . . ?
N2 C3 C4 112.0(11) . . ?
C8 C3 C4 112.6(11) . . ?
C5 C4 C3 110.2(12) . . ?
C6 C5 N3 107.4(12) . . ?
C6 C5 C4 130.8(13) . . ?
N3 C5 C4 121.3(13) . . ?
C5 C6 N4 107.8(13) . . ?
N4 C7 N3 112.6(13) . . ?
O2 C8 O3 121.6(14) . . ?
O2 C8 C3 128.5(14) . . ?
O3 C8 C3 109.6(12) . . ?
N3' Au1' N2' 93.2(4) . . ?
N3' Au1' N1' 175.4(4) . . ?
N2' Au1' N1' 82.3(4) . . ?
N3' Au1' Cl1' 92.4(3) . . ?
N2' Au1' Cl1' 174.0(3) . . ?
N1' Au1' Cl1' 92.2(3) . . ?
C1' N1' Au1' 111.8(8) . . ?
C2' N2' C3' 123.3(12) . . ?
C2' N2' Au1' 113.1(10) . . ?
C3' N2' Au1' 123.2(8) . . ?
C5' N3' C7' 101.9(12) . . ?
C5' N3' Au1' 127.3(10) . . ?
C7' N3' Au1' 130.8(9) . . ?
C7' N4' C6' 104.8(12) . . ?
C2' C1' N1' 107.9(12) . . ?
O1' C2' N2' 121.5(15) . . ?
O1' C2' C1' 117.5(14) . . ?
N2' C2' C1' 120.9(14) . . ?
N2' C3' C4' 112.4(12) . . ?
N2' C3' C8' 108.6(14) . . ?
C4' C3' C8' 111.6(12) . . ?
C3' C4' C5' 115.7(12) . . ?
C6' C5' N3' 113.2(15) . . ?
C6' C5' C4' 128.0(17) . . ?
N3' C5' C4' 118.8(14) . . ?
C5' C6' N4' 107.4(16) . . ?
N4' C7' N3' 112.6(12) . . ?
O2' C8' O3' 118.2(15) . . ?
O2' C8' C3' 128.9(16) . . ?
O3' C8' C3' 112.9(13) . . ?
O3N N1N O2N 117.5(17) . . ?
O3N N1N O1N 120.7(16) . . ?
O2N N1N O1N 121.8(16) . . ?
O5N N2N O6N 127.4(16) . . ?
O5N N2N O4N 120.6(16) . . ?
O6N N2N O4N 112.0(17) . . ?

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 Au1 N1 C1 27.8(10) . . . . ?
Cl1 Au1 N1 C1 -149.9(10) . . . . ?
N1 Au1 N2 C2 -21.5(10) . . . . ?
N3 Au1 N2 C2 159.7(10) . . . . ?
N1 Au1 N2 C3 173.7(12) . . . . ?
N3 Au1 N2 C3 -5.1(11) . . . . ?
N2 Au1 N3 C7 -149.1(16) . . . . ?
Cl1 Au1 N3 C7 28.6(16) . . . . ?
N2 Au1 N3 C5 11.9(19) . . . . ?
Cl1 Au1 N3 C5 -170.4(19) . . . . ?
Au1 N1 C1 C2 -29.6(15) . . . . ?
C3 N2 C2 O1 -4.3(19) . . . . ?
Au1 N2 C2 O1 -170.0(10) . . . . ?
C3 N2 C2 C1 175.3(11) . . . . ?
Au1 N2 C2 C1 9.6(14) . . . . ?
N1 C1 C2 O1 -167.3(13) . . . . ?
N1 C1 C2 N2 13.1(17) . . . . ?
C2 N2 C3 C8 -68.6(15) . . . . ?
Au1 N2 C3 C8 95.1(12) . . . . ?
C2 N2 C3 C4 164.3(11) . . . . ?
Au1 N2 C3 C4 -31.9(14) . . . . ?
N2 C3 C4 C5 67.7(14) . . . . ?
C8 C3 C4 C5 -58.7(16) . . . . ?
C7 N3 C5 C6 -2(3) . . . . ?
Au1 N3 C5 C6 -167.0(13) . . . . ?
C7 N3 C5 C4 -174.8(16) . . . . ?
Au1 N3 C5 C4 20(3) . . . . ?
C3 C4 C5 C6 124(2) . . . . ?
C3 C4 C5 N3 -65(2) . . . . ?
N3 C5 C6 N4 1(2) . . . . ?
C4 C5 C6 N4 172.5(19) . . . . ?
C7 N4 C6 C5 1.0(18) . . . . ?
C6 N4 C7 N3 -2.3(17) . . . . ?
C5 N3 C7 N4 3(2) . . . . ?
Au1 N3 C7 N4 166.0(12) . . . . ?
N2 C3 C8 O2 -19(2) . . . . ?
C4 C3 C8 O2 107.3(17) . . . . ?
N2 C3 C8 O3 166.5(11) . . . . ?
C4 C3 C8 O3 -66.8(15) . . . . ?
N2' Au1' N1' C1' 18.1(9) . . . . ?
Cl1' Au1' N1' C1' -159.5(9) . . . . ?
N3' Au1' N2' C2' 166.3(10) . . . . ?
N1' Au1' N2' C2' -14.5(9) . . . . ?
N3' Au1' N2' C3' -6.3(12) . . . . ?
N1' Au1' N2' C3' 172.9(13) . . . . ?
N2' Au1' N3' C5' 22.3(13) . . . . ?
Cl1' Au1' N3' C5' -160.0(13) . . . . ?
N2' Au1' N3' C7' -158.3(17) . . . . ?
Cl1' Au1' N3' C7' 19.4(17) . . . . ?
Au1' N1' C1' C2' -18.2(14) . . . . ?
C3' N2' C2' O1' -4(2) . . . . ?
Au1' N2' C2' O1' -176.7(11) . . . . ?
C3' N2' C2' C1' -179.7(14) . . . . ?
Au1' N2' C2' C1' 7.8(17) . . . . ?
N1' C1' C2' O1' -168.7(12) . . . . ?
N1' C1' C2' N2' 7.0(19) . . . . ?
C2' N2' C3' C4' 156.6(13) . . . . ?
Au1' N2' C3' C4' -31.5(18) . . . . ?
C2' N2' C3' C8' -79.4(15) . . . . ?
Au1' N2' C3' C8' 92.4(13) . . . . ?
N2' C3' C4' C5' 63.4(18) . . . . ?
C8' C3' C4' C5' -58.9(16) . . . . ?
C7' N3' C5' C6' 2.6(18) . . . . ?
Au1' N3' C5' C6' -177.9(10) . . . . ?
C7' N3' C5' C4' -178.7(14) . . . . ?
Au1' N3' C5' C4' 0.9(19) . . . . ?
C3' C4' C5' C6' 128.8(16) . . . . ?
C3' C4' C5' N3' -49.7(19) . . . . ?
N3' C5' C6' N4' -4.2(18) . . . . ?
C4' C5' C6' N4' 177.2(12) . . . . ?
C7' N4' C6' C5' 3.8(18) . . . . ?
C6' N4' C7' N3' -2(2) . . . . ?
C5' N3' C7' N4' 0(2) . . . . ?
Au1' N3' C7' N4' -179.5(11) . . . . ?
N2' C3' C8' O2' 3(2) . . . . ?
C4' C3' C8' O2' 127.9(17) . . . . ?
N2' C3' C8' O3' 179.9(12) . . . . ?
C4' C3' C8' O3' -55.6(18) . . . . ?

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
N1 H1N O2W 0.90 2.07 2.961(15) 171.1 3_455
N1 H2N O1 0.90 2.16 2.876(18) 135.9 4_647
N1' H1N' O2W 0.90 2.05 2.932(15) 166.2 3_455
N1' H2N' O5N 0.90 2.11 2.971(16) 160.9 3_455
N4 H4N O6N 0.86 2.08 2.90(2) 159.1 .
N4' H4N' O1N 0.86 2.00 2.849(17) 170.5 2_757
O3 H3O O1N 0.82 2.03 2.680(15) 135.4 .
O3' H3O' O1W 0.82 1.92 2.709(17) 162.4 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.163


data_glyhis
_database_code_depnum_ccdc_archive 'CCDC 770510'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H11 Au Cl N5 O6'
_chemical_formula_weight         505.63

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   16.9519(19)
_cell_length_b                   6.6137(7)
_cell_length_c                   12.0312(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1348.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4444
_cell_measurement_theta_min      2.9320
_cell_measurement_theta_max      27.8054

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    11.141
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   
;
CrystAlis Red (Clark & Reid,
1995; Oxford Diffraction,2009)
;

_exptl_special_details           
;
precision in the atomic and displacement parameters for
the light atoms in these crystals has been hampered
by weak diffraction of the monocrystals and
by the presence of the heavy atom
;

_diffrn_ambient_temperature      130(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9819
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2376
_reflns_number_gt                1761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Oxford Diffraction (2009) CrysAlis CCD
;
_computing_cell_refinement       
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_data_reduction        
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Simens Analytical X-Ray Instruments (1989),
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.

Selected groups of atoms were subjected to weak geometric restraints
(1,2 and 1,3, distances in glycine, imidazole ring and nitrate group).
Restraints for the approximate isotropic behaviour were applied
to the displacement parameters of all atoms
;
_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^)+(0.0429P)^2^+33.6987P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2376
_refine_ls_number_parameters     190
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_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
Au1 Au 0.56993(3) 0.7477(2) 0.12075(5) 0.0166(2) Uani 1 1 d U . .
Cl1 Cl 0.4366(3) 0.7771(8) 0.0924(3) 0.0110(11) Uani 1 1 d U . .
N1 N 0.5960(7) 0.746(4) -0.0443(11) 0.022(3) Uani 1 1 d DU . .
H1NB H 0.5547 0.6986 -0.0834 0.026 Uiso 1 1 calc R . .
H1NA H 0.6066 0.8725 -0.0677 0.026 Uiso 1 1 calc R . .
C1 C 0.6662(11) 0.613(3) -0.0611(15) 0.025(5) Uani 1 1 d DU . .
H1A H 0.6962 0.6593 -0.1249 0.029 Uiso 1 1 calc R . .
H1B H 0.6494 0.4755 -0.0747 0.029 Uiso 1 1 calc R . .
C2 C 0.7174(9) 0.622(3) 0.0430(12) 0.017(4) Uani 1 1 d DU . .
O1 O 0.7858(8) 0.557(2) 0.0419(13) 0.032(4) Uani 1 1 d DU . .
N2 N 0.6858(8) 0.6935(19) 0.1395(10) 0.012(4) Uani 1 1 d DU . .
C3 C 0.7317(11) 0.704(3) 0.2384(13) 0.019(5) Uani 1 1 d DU . .
H3 H 0.7846 0.7508 0.2184 0.023 Uiso 1 1 calc R . .
C4 C 0.6973(13) 0.850(3) 0.3132(17) 0.023(5) Uani 1 1 d U . .
H4A H 0.6938 0.9787 0.2750 0.028 Uiso 1 1 calc R . .
H4B H 0.7325 0.8676 0.3760 0.028 Uiso 1 1 calc R . .
C5 C 0.6174(9) 0.797(3) 0.3564(12) 0.023(5) Uani 1 1 d DU . .
C6 C 0.5880(9) 0.791(3) 0.4594(13) 0.026(6) Uani 1 1 d DU . .
H6 H 0.6165 0.8087 0.5248 0.031 Uiso 1 1 calc R . .
N4 N 0.5099(7) 0.755(4) 0.4523(11) 0.033(4) Uani 1 1 d DU . .
H4N H 0.4777 0.7455 0.5073 0.040 Uiso 1 1 calc R . .
C7 C 0.4913(8) 0.737(4) 0.3453(12) 0.028(4) Uani 1 1 d DU . .
H7 H 0.4411 0.7118 0.3175 0.034 Uiso 1 1 calc R . .
N3 N 0.5554(6) 0.761(3) 0.2854(9) 0.013(3) Uani 1 1 d DU . .
C8 C 0.7388(12) 0.493(3) 0.2837(17) 0.017(4) Uani 1 1 d U . .
O2 O 0.6903(9) 0.368(2) 0.2827(13) 0.028(4) Uani 1 1 d U . .
O3 O 0.8060(11) 0.466(3) 0.3433(16) 0.050(5) Uani 1 1 d U . .
H3O H 0.8347 0.5650 0.3354 0.075 Uiso 1 1 calc R . .
N5 N 0.4660(8) 0.750(3) 0.7277(12) 0.034(4) Uani 1 1 d DU . .
O1N O 0.4183(7) 0.782(3) 0.6469(10) 0.033(4) Uani 1 1 d DU . .
O2N O 0.4421(8) 0.777(4) 0.8215(10) 0.044(4) Uani 1 1 d DU . .
O3N O 0.5359(7) 0.708(3) 0.7107(13) 0.042(5) Uani 1 1 d DU . .

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
Au1 0.0113(3) 0.0164(3) 0.0221(3) 0.0012(8) -0.0002(3) 0.0007(8)
Cl1 0.0121(18) 0.006(3) 0.0149(19) 0.0023(18) -0.0043(16) -0.002(2)
N1 0.017(6) 0.027(6) 0.022(6) -0.007(9) 0.006(5) -0.009(8)
C1 0.028(9) 0.017(8) 0.029(9) -0.013(7) 0.003(7) -0.006(7)
C2 0.014(8) 0.018(8) 0.017(8) 0.002(6) 0.000(7) -0.005(7)
O1 0.021(7) 0.030(7) 0.045(8) -0.002(6) 0.004(6) 0.000(6)
N2 0.010(5) 0.012(5) 0.015(5) 0.003(4) 0.003(4) 0.003(3)
C3 0.015(7) 0.021(10) 0.022(8) 0.002(6) 0.001(6) 0.001(6)
C4 0.021(8) 0.029(8) 0.020(8) -0.003(7) -0.009(7) 0.003(7)
C5 0.026(8) 0.022(9) 0.020(8) -0.004(6) -0.004(7) -0.002(6)
C6 0.023(8) 0.028(10) 0.025(8) 0.000(7) 0.002(6) -0.009(7)
N4 0.024(7) 0.038(7) 0.037(7) -0.001(9) 0.006(6) -0.002(9)
C7 0.022(7) 0.022(8) 0.041(8) -0.005(9) 0.000(6) 0.002(8)
N3 0.016(4) 0.011(4) 0.011(4) 0.000(4) 0.001(4) -0.002(4)
C8 0.018(8) 0.020(8) 0.013(8) 0.001(6) 0.004(7) 0.006(7)
O2 0.021(7) 0.032(7) 0.031(7) 0.005(6) -0.004(6) -0.008(6)
O3 0.039(8) 0.053(8) 0.057(8) 0.014(7) -0.009(7) -0.002(7)
N5 0.031(7) 0.045(7) 0.025(7) 0.004(9) 0.009(6) 0.001(9)
O1N 0.029(6) 0.036(8) 0.034(7) -0.002(6) -0.003(5) 0.006(6)
O2N 0.044(7) 0.060(9) 0.029(6) -0.005(7) -0.002(6) 0.001(8)
O3N 0.023(6) 0.057(10) 0.046(7) 0.001(7) 0.010(6) 0.006(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
Au1 N3 1.998(11) . ?
Au1 N2 2.010(13) . ?
Au1 N1 2.034(13) . ?
Au1 Cl1 2.294(4) . ?
N1 C1 1.49(2) . ?
C1 C2 1.525(18) . ?
C2 O1 1.236(17) . ?
C2 N2 1.363(17) . ?
N2 C3 1.422(17) . ?
C3 C4 1.44(3) . ?
C3 C8 1.50(3) . ?
C4 C5 1.49(3) . ?
C5 C6 1.337(16) . ?
C5 N3 1.375(14) . ?
C6 N4 1.348(15) . ?
N4 C7 1.330(15) . ?
C7 N3 1.314(14) . ?
C8 O2 1.17(2) . ?
C8 O3 1.36(3) . ?
N5 O2N 1.212(16) . ?
N5 O3N 1.234(16) . ?
N5 O1N 1.282(16) . ?

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
N3 Au1 N2 91.0(5) . . ?
N3 Au1 N1 174.1(6) . . ?
N2 Au1 N1 84.1(5) . . ?
N3 Au1 Cl1 91.3(3) . . ?
N2 Au1 Cl1 174.2(4) . . ?
N1 Au1 Cl1 94.0(4) . . ?
C1 N1 Au1 107.9(11) . . ?
N1 C1 C2 108.7(13) . . ?
O1 C2 N2 119.9(14) . . ?
O1 C2 C1 120.8(15) . . ?
N2 C2 C1 119.3(13) . . ?
C2 N2 C3 121.0(13) . . ?
C2 N2 Au1 110.5(10) . . ?
C3 N2 Au1 128.3(10) . . ?
N2 C3 C4 109.4(15) . . ?
N2 C3 C8 107.7(14) . . ?
C4 C3 C8 115.4(16) . . ?
C3 C4 C5 115.2(17) . . ?
C6 C5 N3 106.6(12) . . ?
C6 C5 C4 131.9(14) . . ?
N3 C5 C4 121.2(14) . . ?
C5 C6 N4 108.2(13) . . ?
C7 N4 C6 108.1(13) . . ?
N3 C7 N4 108.9(12) . . ?
C7 N3 C5 108.2(11) . . ?
C7 N3 Au1 129.8(10) . . ?
C5 N3 Au1 122.0(9) . . ?
O2 C8 O3 120.4(19) . . ?
O2 C8 C3 126.7(19) . . ?
O3 C8 C3 112.3(18) . . ?
O2N N5 O3N 120.5(15) . . ?
O2N N5 O1N 118.1(15) . . ?
O3N N5 O1N 121.1(14) . . ?

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 Au1 N1 C1 27.8(14) . . . . ?
Cl1 Au1 N1 C1 -146.8(14) . . . . ?
Au1 N1 C1 C2 -30(2) . . . . ?
N1 C1 C2 O1 -165.7(19) . . . . ?
N1 C1 C2 N2 17(2) . . . . ?
O1 C2 N2 C3 3(3) . . . . ?
C1 C2 N2 C3 180.0(16) . . . . ?
O1 C2 N2 Au1 -171.5(15) . . . . ?
C1 C2 N2 Au1 6(2) . . . . ?
N3 Au1 N2 C2 164.4(12) . . . . ?
N1 Au1 N2 C2 -18.8(13) . . . . ?
N3 Au1 N2 C3 -9.3(15) . . . . ?
N1 Au1 N2 C3 167.4(15) . . . . ?
C2 N2 C3 C4 158.2(16) . . . . ?
Au1 N2 C3 C4 -29(2) . . . . ?
C2 N2 C3 C8 -76(2) . . . . ?
Au1 N2 C3 C8 97.5(16) . . . . ?
N2 C3 C4 C5 65(2) . . . . ?
C8 C3 C4 C5 -56(2) . . . . ?
C3 C4 C5 C6 129(2) . . . . ?
C3 C4 C5 N3 -58(3) . . . . ?
N3 C5 C6 N4 -1(3) . . . . ?
C4 C5 C6 N4 173(2) . . . . ?
C5 C6 N4 C7 1(2) . . . . ?
C6 N4 C7 N3 0(2) . . . . ?
N4 C7 N3 C5 -0.3(18) . . . . ?
N4 C7 N3 Au1 179(2) . . . . ?
C6 C5 N3 C7 1(2) . . . . ?
C4 C5 N3 C7 -174(2) . . . . ?
C6 C5 N3 Au1 -178.4(15) . . . . ?
C4 C5 N3 Au1 7(3) . . . . ?
N2 Au1 N3 C7 -159(2) . . . . ?
Cl1 Au1 N3 C7 16(2) . . . . ?
N2 Au1 N3 C5 20.3(18) . . . . ?
Cl1 Au1 N3 C5 -165.0(17) . . . . ?
N2 C3 C8 O2 -37(3) . . . . ?
C4 C3 C8 O2 85(3) . . . . ?
N2 C3 C8 O3 152.0(16) . . . . ?
C4 C3 C8 O3 -85(2) . . . . ?

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
N1 H1NB O2N 0.90 2.28 3.074(19) 146.4 1_554
N1 H1NA O1 0.90 2.22 2.87(3) 129.3 3_655
N4 H4N O1N 0.86 1.97 2.815(18) 165.9 .
O3 H3O O1N 0.82 1.76 2.53(2) 157.7 4_566

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.288



data_ah79
_database_code_depnum_ccdc_archive 'CCDC 770511'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 Au Cl N5 O8.50'
_chemical_formula_weight         564.70

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   18.0271(6)
_cell_length_b                   7.0547(2)
_cell_length_c                   13.5470(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1722.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    10926
_cell_measurement_theta_min      2.7086
_cell_measurement_theta_max      28.3773

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrystAlis Red (Clark & Reid,
1995; Oxford Diffraction,2009)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24860
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3048
_reflns_number_gt                2502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Oxford Diffraction (2009) CrysAlis CCD
;
_computing_cell_refinement       
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_data_reduction        
;
Oxford Diffraction (2009) CrysAlis RED
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Simens Analytical X-Ray Instruments (1989),
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.

Selected groups of atoms were subjected to weak geometric restraints
(1,2 and 1,3, distances in disordered nitrate group. Restraints for
the approximate isotropic behaviour were applied to the displacement
parameters of atoms constituting a nitrate group.
;
_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^)+(0.0383P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(15)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     258
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_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
Au1 Au 0.939719(12) 0.24259(5) 0.117894(18) 0.03752(10) Uani 1 1 d . . .
Cl1 Cl 1.06317(9) 0.2449(4) 0.07907(15) 0.0554(4) Uani 1 1 d . . .
N1 N 0.9084(3) 0.2639(14) -0.0248(4) 0.0497(15) Uani 1 1 d . . .
H1N H 0.9409 0.3377 -0.0575 0.060 Uiso 1 1 d R . .
H2N H 0.9086 0.1484 -0.0531 0.060 Uiso 1 1 d R . .
C1 C 0.8329(4) 0.3469(12) -0.0314(6) 0.047(2) Uani 1 1 d . . .
H1 H 0.8387 0.4850 -0.0330 0.056 Uiso 1 1 d R . .
C9 C 0.7923(5) 0.2906(13) -0.1237(6) 0.061(3) Uani 1 1 d . . .
H91 H 0.8211 0.3260 -0.1805 0.092 Uiso 1 1 d R . .
H92 H 0.7452 0.3539 -0.1257 0.092 Uiso 1 1 d R . .
H93 H 0.7847 0.1559 -0.1238 0.092 Uiso 1 1 d R . .
C2 C 0.7887(4) 0.2994(10) 0.0616(6) 0.042(2) Uani 1 1 d . . .
O1 O 0.7227(3) 0.3195(8) 0.0624(4) 0.0591(18) Uani 1 1 d . . .
N2 N 0.8301(3) 0.2450(13) 0.1382(4) 0.0430(14) Uani 1 1 d . . .
C3 C 0.7954(4) 0.2245(13) 0.2348(5) 0.0393(18) Uani 1 1 d . . .
H3 H 0.7459 0.1705 0.2242 0.047 Uiso 1 1 d R . .
C4 C 0.8378(4) 0.0922(11) 0.3037(6) 0.045(2) Uani 1 1 d . . .
H41 H 0.8083 0.0699 0.3624 0.054 Uiso 1 1 d R . .
H42 H 0.8450 -0.0287 0.2709 0.054 Uiso 1 1 d R . .
C5 C 0.9109(5) 0.1688(11) 0.3327(7) 0.046(2) Uani 1 1 d . . .
C6 C 0.9432(5) 0.1906(11) 0.4203(6) 0.052(2) Uani 1 1 d . . .
H6 H 0.9226 0.1602 0.4812 0.063 Uiso 1 1 d R . .
N4 N 1.0122(4) 0.2658(12) 0.4048(5) 0.0593(18) Uani 1 1 d . . .
H4N H 1.0436 0.2953 0.4500 0.071 Uiso 1 1 d R . .
C7 C 1.0220(4) 0.2850(11) 0.3090(6) 0.045(2) Uani 1 1 d . . .
H7 H 1.0644 0.3338 0.2794 0.054 Uiso 1 1 d R . .
N3 N 0.9630(3) 0.2248(10) 0.2620(4) 0.0381(15) Uani 1 1 d . . .
C8 C 0.7858(4) 0.4171(12) 0.2827(6) 0.0421(19) Uani 1 1 d . . .
O2 O 0.8216(3) 0.5508(8) 0.2627(4) 0.0550(15) Uani 1 1 d . . .
O3 O 0.7314(4) 0.4203(9) 0.3475(5) 0.086(2) Uani 1 1 d . . .
H3O H 0.7346 0.5159 0.3817 0.129 Uiso 1 1 d R . .
O2W O 1.0000 0.5000 -0.1491(7) 0.083(3) Uani 1 2 d S . .
O3W O 0.9176(6) -0.0988(16) -0.1589(8) 0.150(4) Uani 1 1 d . . .
N1N N 1.0985(10) 0.369(3) 0.6213(12) 0.084(5) Uani 0.56 1 d PDU A 1
O1N O 1.0521(10) 0.241(3) 0.6337(15) 0.143(7) Uani 0.56 1 d PDU A 1
O2N O 1.1218(10) 0.396(3) 0.5355(12) 0.086(5) Uani 0.56 1 d PDU A 1
O3N O 1.1208(8) 0.449(2) 0.6970(10) 0.090(4) Uani 0.56 1 d PDU A 1
N1N' N 1.1195(14) 0.402(4) 0.5890(18) 0.098(9) Uani 0.44 1 d PDU B 2
O1N' O 1.1461(17) 0.368(4) 0.5090(16) 0.140(13) Uani 0.44 1 d PDU B 2
O2N' O 1.1542(10) 0.503(3) 0.6481(15) 0.100(6) Uani 0.44 1 d PDU B 2
O3N' O 1.0591(16) 0.333(6) 0.620(3) 0.207(18) Uani 0.44 1 d PDU B 2
O1W O 0.7217(4) 0.7427(19) 0.4476(5) 0.109(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
Au1 0.03142(13) 0.03397(14) 0.04716(16) -0.0031(2) -0.00089(12) 0.0029(2)
Cl1 0.0343(8) 0.0549(10) 0.0770(11) 0.0037(16) 0.0077(8) 0.003(2)
N1 0.052(3) 0.055(4) 0.042(3) -0.005(5) -0.001(3) -0.006(5)
C1 0.043(5) 0.036(4) 0.061(5) 0.002(4) -0.009(4) -0.007(4)
C9 0.068(5) 0.067(7) 0.049(5) 0.009(5) -0.016(4) -0.012(5)
C2 0.042(5) 0.036(6) 0.048(5) -0.008(3) -0.008(4) -0.002(3)
O1 0.035(3) 0.072(5) 0.070(4) 0.000(3) -0.007(3) 0.003(3)
N2 0.032(3) 0.049(3) 0.049(4) -0.011(6) 0.002(2) 0.006(4)
C3 0.030(3) 0.032(5) 0.056(4) 0.002(4) -0.002(3) 0.002(4)
C4 0.037(5) 0.043(5) 0.055(6) 0.006(4) -0.002(4) 0.000(4)
C5 0.049(5) 0.036(4) 0.053(6) -0.008(4) -0.001(5) 0.008(4)
C6 0.062(6) 0.049(5) 0.045(5) 0.002(4) -0.007(5) 0.015(4)
N4 0.057(4) 0.045(4) 0.076(5) -0.001(5) -0.028(4) 0.012(5)
C7 0.041(4) 0.033(6) 0.061(5) -0.001(4) -0.013(4) 0.008(4)
N3 0.038(3) 0.028(4) 0.048(3) -0.001(3) -0.012(3) -0.005(3)
C8 0.037(5) 0.049(5) 0.041(5) 0.005(4) -0.001(4) 0.003(4)
O2 0.050(3) 0.047(4) 0.068(4) -0.004(3) 0.010(3) 0.001(3)
O3 0.090(5) 0.063(4) 0.104(6) -0.012(4) 0.055(5) -0.004(4)
O2W 0.056(6) 0.133(9) 0.062(6) 0.000 0.000 -0.026(6)
O3W 0.120(8) 0.192(11) 0.138(9) 0.041(8) 0.004(7) 0.041(7)
N1N 0.084(7) 0.087(7) 0.081(7) 0.003(5) -0.012(5) 0.004(5)
O1N 0.141(8) 0.144(9) 0.143(8) 0.002(5) -0.011(5) -0.001(5)
O2N 0.092(6) 0.091(6) 0.074(6) 0.005(5) 0.007(5) 0.011(5)
O3N 0.090(6) 0.097(6) 0.082(6) -0.009(4) -0.012(4) 0.000(4)
N1N' 0.096(10) 0.100(10) 0.100(10) 0.000(5) -0.005(5) 0.000(5)
O1N' 0.140(13) 0.143(13) 0.137(13) 0.000(5) -0.005(5) 0.004(5)
O2N' 0.099(7) 0.100(7) 0.101(7) 0.000(5) -0.010(5) -0.004(5)
O3N' 0.205(19) 0.206(19) 0.209(19) 0.003(5) -0.004(5) -0.004(5)
O1W 0.126(6) 0.110(6) 0.090(5) 0.007(8) 0.034(4) 0.001(9)

_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
Au1 N2 1.995(5) . ?
Au1 N3 2.001(6) . ?
Au1 N1 2.019(5) . ?
Au1 Cl1 2.2869(16) . ?
N1 C1 1.485(10) . ?
C1 C9 1.502(10) . ?
C1 C2 1.528(12) . ?
C2 O1 1.198(8) . ?
C2 N2 1.335(9) . ?
N2 C3 1.458(8) . ?
C3 C8 1.516(12) . ?
C3 C4 1.526(11) . ?
C4 C5 1.478(11) . ?
C5 C6 1.331(12) . ?
C5 N3 1.398(10) . ?
C6 N4 1.368(10) . ?
N4 C7 1.316(9) . ?
C7 N3 1.311(9) . ?
C8 O2 1.175(9) . ?
C8 O3 1.316(10) . ?
N1N O1N 1.239(16) . ?
N1N O3N 1.240(14) . ?
N1N O2N 1.252(16) . ?
N1N' O1N' 1.209(17) . ?
N1N' O2N' 1.239(17) . ?
N1N' O3N' 1.265(18) . ?

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
N2 Au1 N3 94.2(2) . . ?
N2 Au1 N1 81.7(2) . . ?
N3 Au1 N1 175.8(2) . . ?
N2 Au1 Cl1 174.56(17) . . ?
N3 Au1 Cl1 91.20(17) . . ?
N1 Au1 Cl1 92.93(17) . . ?
C1 N1 Au1 110.0(5) . . ?
N1 C1 C9 113.1(7) . . ?
N1 C1 C2 110.0(6) . . ?
C9 C1 C2 112.0(7) . . ?
O1 C2 N2 125.7(7) . . ?
O1 C2 C1 119.9(7) . . ?
N2 C2 C1 114.3(7) . . ?
C2 N2 C3 119.1(5) . . ?
C2 N2 Au1 116.7(5) . . ?
C3 N2 Au1 123.3(4) . . ?
N2 C3 C8 110.1(7) . . ?
N2 C3 C4 113.3(6) . . ?
C8 C3 C4 110.1(6) . . ?
C5 C4 C3 112.7(7) . . ?
C6 C5 N3 106.6(7) . . ?
C6 C5 C4 132.0(9) . . ?
N3 C5 C4 121.3(7) . . ?
C5 C6 N4 107.7(8) . . ?
C7 N4 C6 108.3(7) . . ?
N3 C7 N4 109.6(7) . . ?
C7 N3 C5 107.7(6) . . ?
C7 N3 Au1 128.6(6) . . ?
C5 N3 Au1 123.1(5) . . ?
O2 C8 O3 123.4(8) . . ?
O2 C8 C3 123.9(7) . . ?
O3 C8 C3 112.7(7) . . ?
O1N N1N O3N 116.1(17) . . ?
O1N N1N O2N 117.6(16) . . ?
O3N N1N O2N 126.1(18) . . ?
O1N' N1N' O2N' 120(2) . . ?
O1N' N1N' O3N' 124(2) . . ?
O2N' N1N' O3N' 116(2) . . ?

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 Au1 N1 C1 23.3(6) . . . . ?
Cl1 Au1 N1 C1 -156.2(6) . . . . ?
Au1 N1 C1 C9 -154.3(6) . . . . ?
Au1 N1 C1 C2 -28.3(8) . . . . ?
N1 C1 C2 O1 -164.8(7) . . . . ?
C9 C1 C2 O1 -38.2(10) . . . . ?
N1 C1 C2 N2 18.0(10) . . . . ?
C9 C1 C2 N2 144.7(8) . . . . ?
O1 C2 N2 C3 -6.4(14) . . . . ?
C1 C2 N2 C3 170.6(7) . . . . ?
O1 C2 N2 Au1 -175.5(6) . . . . ?
C1 C2 N2 Au1 1.4(9) . . . . ?
N3 Au1 N2 C2 165.1(7) . . . . ?
N1 Au1 N2 C2 -14.3(7) . . . . ?
N3 Au1 N2 C3 -3.6(8) . . . . ?
N1 Au1 N2 C3 177.1(9) . . . . ?
C2 N2 C3 C8 -79.0(9) . . . . ?
Au1 N2 C3 C8 89.4(8) . . . . ?
C2 N2 C3 C4 157.2(8) . . . . ?
Au1 N2 C3 C4 -34.4(11) . . . . ?
N2 C3 C4 C5 66.8(9) . . . . ?
C8 C3 C4 C5 -57.0(9) . . . . ?
C3 C4 C5 C6 129.5(9) . . . . ?
C3 C4 C5 N3 -54.6(10) . . . . ?
N3 C5 C6 N4 2.5(9) . . . . ?
C4 C5 C6 N4 178.9(8) . . . . ?
C5 C6 N4 C7 -1.4(10) . . . . ?
C6 N4 C7 N3 -0.3(11) . . . . ?
N4 C7 N3 C5 1.9(10) . . . . ?
N4 C7 N3 Au1 172.8(6) . . . . ?
C6 C5 N3 C7 -2.8(9) . . . . ?
C4 C5 N3 C7 -179.6(7) . . . . ?
C6 C5 N3 Au1 -174.2(5) . . . . ?
C4 C5 N3 Au1 8.9(10) . . . . ?
N2 Au1 N3 C7 -152.1(7) . . . . ?
Cl1 Au1 N3 C7 27.4(7) . . . . ?
N2 Au1 N3 C5 17.5(6) . . . . ?
Cl1 Au1 N3 C5 -163.0(6) . . . . ?
N2 C3 C8 O2 -23.4(11) . . . . ?
C4 C3 C8 O2 102.2(9) . . . . ?
N2 C3 C8 O3 154.9(6) . . . . ?
C4 C3 C8 O3 -79.5(9) . . . . ?

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 H3O O1W 0.82 1.85 2.653(14) 167.5 .
N1 H1N O2W 0.90 2.00 2.887(9) 170.0 .
N1 H2N O3W 0.90 2.26 3.142(14) 165.2 .
N4 H4N O2N 0.86 1.96 2.808(19) 169.6 .
N4 H4N O1N' 0.86 2.08 2.89(3) 156.9 .
N4 H4N O3N' 0.86 2.33 3.07(4) 144.0 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.116