# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 Au N4 3+, 3(Cl 1-), 3(H2 O)'
_chemical_formula_sum            'C12 H34 Au Cl3 N4 O3'
_chemical_formula_weight         585.75

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           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                   7.5342(3)
_cell_length_b                   11.7086(5)
_cell_length_c                   12.0149(5)
_cell_angle_alpha                103.0960(10)
_cell_angle_beta                 91.0410(10)
_cell_angle_gamma                104.1190(10)
_cell_volume                     998.11(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    13644
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    7.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_T_max  0.2463
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13644
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4932
_reflns_number_gt                4175
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.4485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0105(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4932
_refine_ls_number_parameters     236
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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 0.5000 1.0000 0.5000 0.01967(4) Uani 1 2 d S . .
Au2 Au 0.0000 0.0000 0.0000 0.02091(5) Uani 1 2 d S . .
N1 N 0.2708(3) 0.90163(16) 0.55456(16) 0.0260(4) Uani 1 1 d . . .
H1A H 0.2986 0.8868 0.6222 0.031 Uiso 1 1 calc R . .
H1B H 0.1853 0.9442 0.5648 0.031 Uiso 1 1 calc R . .
N2 N 0.4690(3) 0.84799(16) 0.37218(15) 0.0273(4) Uani 1 1 d . . .
H2A H 0.4131 0.8565 0.3088 0.033 Uiso 1 1 calc R . .
H2B H 0.5796 0.8354 0.3551 0.033 Uiso 1 1 calc R . .
N3 N 0.2201(3) 0.06302(16) 0.11773(16) 0.0268(4) Uani 1 1 d . . .
H3A H 0.1856 0.0509 0.1863 0.032 Uiso 1 1 calc R . .
H3B H 0.3064 0.0229 0.0962 0.032 Uiso 1 1 calc R . .
N4 N 0.1236(3) 0.14579(17) -0.06065(16) 0.0290(4) Uani 1 1 d . . .
H4A H 0.1417 0.1208 -0.1351 0.035 Uiso 1 1 calc R . .
H4B H 0.0493 0.1961 -0.0555 0.035 Uiso 1 1 calc R . .
C1 C 0.1959(3) 0.7837(2) 0.4675(2) 0.0273(5) Uani 1 1 d . . .
H1 H 0.1200 0.7990 0.4082 0.033 Uiso 1 1 calc R . .
C2 C 0.3554(3) 0.74251(19) 0.41160(19) 0.0272(5) Uani 1 1 d . . .
H2 H 0.3066 0.6762 0.3441 0.033 Uiso 1 1 calc R . .
C3 C 0.4671(4) 0.6979(2) 0.4902(2) 0.0405(6) Uani 1 1 d . . .
H3C H 0.5275 0.7646 0.5536 0.049 Uiso 1 1 calc R . .
H3D H 0.5609 0.6665 0.4486 0.049 Uiso 1 1 calc R . .
C4 C 0.3406(5) 0.5974(2) 0.5363(3) 0.0502(8) Uani 1 1 d . . .
H4C H 0.2883 0.5282 0.4733 0.060 Uiso 1 1 calc R . .
H4D H 0.4117 0.5713 0.5892 0.060 Uiso 1 1 calc R . .
C5 C 0.1878(5) 0.6426(2) 0.5970(2) 0.0516(8) Uani 1 1 d . . .
H5A H 0.1078 0.5771 0.6231 0.062 Uiso 1 1 calc R . .
H5B H 0.2402 0.7072 0.6639 0.062 Uiso 1 1 calc R . .
C6 C 0.0758(4) 0.6892(2) 0.5201(3) 0.0438(7) Uani 1 1 d . . .
H6A H -0.0125 0.7243 0.5643 0.053 Uiso 1 1 calc R . .
H6B H 0.0082 0.6219 0.4595 0.053 Uiso 1 1 calc R . .
C7 C 0.2969(3) 0.19648(19) 0.12651(19) 0.0264(4) Uani 1 1 d . . .
H7 H 0.4219 0.2212 0.1633 0.032 Uiso 1 1 calc R . .
C8 C 0.1804(4) 0.2692(2) 0.1993(2) 0.0328(5) Uani 1 1 d . . .
H8A H 0.1899 0.2611 0.2776 0.039 Uiso 1 1 calc R . .
H8B H 0.0527 0.2378 0.1700 0.039 Uiso 1 1 calc R . .
C9 C 0.2454(4) 0.4031(2) 0.1969(2) 0.0388(6) Uani 1 1 d . . .
H9A H 0.1686 0.4483 0.2421 0.047 Uiso 1 1 calc R . .
H9B H 0.3705 0.4355 0.2310 0.047 Uiso 1 1 calc R . .
C10 C 0.2373(4) 0.4188(2) 0.0756(2) 0.0360(5) Uani 1 1 d . . .
H10A H 0.2816 0.5040 0.0762 0.043 Uiso 1 1 calc R . .
H10B H 0.1111 0.3914 0.0431 0.043 Uiso 1 1 calc R . .
C11 C 0.3532(3) 0.3471(2) 0.0020(2) 0.0329(5) Uani 1 1 d . . .
H11A H 0.4816 0.3830 0.0281 0.040 Uiso 1 1 calc R . .
H11B H 0.3369 0.3528 -0.0766 0.040 Uiso 1 1 calc R . .
C12 C 0.3054(3) 0.2135(2) 0.0053(2) 0.0266(5) Uani 1 1 d . . .
H12 H 0.4008 0.1775 -0.0308 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.33691(9) 0.93287(6) 0.82702(6) 0.04172(15) Uani 1 1 d . . .
Cl2 Cl 0.87202(9) 0.96215(6) 0.62821(5) 0.03927(14) Uani 1 1 d . . .
Cl3 Cl 0.21945(10) 0.76522(6) 0.13499(6) 0.04285(15) Uani 1 1 d . . .
O1 O 0.7982(3) 0.8083(2) 0.29385(18) 0.0471(5) Uani 1 1 d D . .
O2 O 0.9014(4) 0.5897(2) 0.2324(2) 0.0581(6) Uani 1 1 d D . .
O3 O 0.2361(3) 0.6587(2) 0.87452(19) 0.0509(5) Uani 1 1 d D . .
H1W H 0.811(5) 0.7389(19) 0.286(3) 0.052(10) Uiso 1 1 d D . .
H2W H 0.897(4) 0.862(3) 0.322(3) 0.095(15) Uiso 1 1 d D . .
H3W H 0.984(5) 0.615(4) 0.190(3) 0.092(15) Uiso 1 1 d D . .
H4W H 0.855(5) 0.5210(19) 0.195(3) 0.060(11) Uiso 1 1 d D . .
H5W H 0.273(5) 0.720(3) 0.851(3) 0.077(14) Uiso 1 1 d D . .
H6W H 0.238(5) 0.685(3) 0.9453(16) 0.066(11) Uiso 1 1 d D . .


_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 2.0314(17) . ?
Au1 N2 2.0314(17) 2_676 ?
Au1 N1 2.0375(18) . ?
Au1 N1 2.0375(18) 2_676 ?
Au2 N4 2.0309(18) . ?
Au2 N4 2.0309(18) 2 ?
Au2 N3 2.0346(18) 2 ?
Au2 N3 2.0346(18) . ?
N1 C1 1.505(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.499(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C7 1.507(3) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C12 1.509(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C6 1.513(3) . ?
C1 C2 1.514(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.511(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.538(4) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.513(4) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.513(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.515(3) . ?
C7 C8 1.521(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.531(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.516(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
O1 H1W 0.825(18) . ?
O1 H2W 0.853(19) . ?
O2 H3W 0.846(19) . ?
O2 H4W 0.815(18) . ?
O3 H5W 0.818(19) . ?
O3 H6W 0.834(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 N2 180.00(13) . 2_676 ?
N2 Au1 N1 83.77(7) . . ?
N2 Au1 N1 96.23(7) 2_676 . ?
N2 Au1 N1 96.23(7) . 2_676 ?
N2 Au1 N1 83.77(7) 2_676 2_676 ?
N1 Au1 N1 180.0 . 2_676 ?
N4 Au2 N4 180.00(14) . 2 ?
N4 Au2 N3 96.78(7) . 2 ?
N4 Au2 N3 83.22(7) 2 2 ?
N4 Au2 N3 83.22(7) . . ?
N4 Au2 N3 96.78(7) 2 . ?
N3 Au2 N3 180.00(9) 2 . ?
C1 N1 Au1 109.95(13) . . ?
C1 N1 H1A 109.7 . . ?
Au1 N1 H1A 109.7 . . ?
C1 N1 H1B 109.7 . . ?
Au1 N1 H1B 109.7 . . ?
H1A N1 H1B 108.2 . . ?
C2 N2 Au1 108.53(13) . . ?
C2 N2 H2A 110.0 . . ?
Au1 N2 H2A 110.0 . . ?
C2 N2 H2B 110.0 . . ?
Au1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
C7 N3 Au2 108.82(13) . . ?
C7 N3 H3A 109.9 . . ?
Au2 N3 H3A 109.9 . . ?
C7 N3 H3B 109.9 . . ?
Au2 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
C12 N4 Au2 111.65(13) . . ?
C12 N4 H4A 109.3 . . ?
Au2 N4 H4A 109.3 . . ?
C12 N4 H4B 109.3 . . ?
Au2 N4 H4B 109.3 . . ?
H4A N4 H4B 108.0 . . ?
N1 C1 C6 111.8(2) . . ?
N1 C1 C2 108.41(18) . . ?
C6 C1 C2 112.7(2) . . ?
N1 C1 H1 107.9 . . ?
C6 C1 H1 107.9 . . ?
C2 C1 H1 107.9 . . ?
N2 C2 C3 111.88(19) . . ?
N2 C2 C1 106.59(17) . . ?
C3 C2 C1 113.0(2) . . ?
N2 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C2 C3 C4 109.6(2) . . ?
C2 C3 H3C 109.7 . . ?
C4 C3 H3C 109.7 . . ?
C2 C3 H3D 109.7 . . ?
C4 C3 H3D 109.7 . . ?
H3C C3 H3D 108.2 . . ?
C5 C4 C3 110.7(2) . . ?
C5 C4 H4C 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C5 C4 H4D 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 108.1 . . ?
C6 C5 C4 112.1(2) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 111.7(2) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C12 107.04(18) . . ?
N3 C7 C8 110.20(18) . . ?
C12 C7 C8 113.35(18) . . ?
N3 C7 H7 108.7 . . ?
C12 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C7 C8 C9 110.1(2) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 111.1(2) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 113.2(2) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C7 108.51(18) . . ?
N4 C12 C11 111.22(19) . . ?
C7 C12 C11 112.3(2) . . ?
N4 C12 H12 108.2 . . ?
C7 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
H1W O1 H2W 112(4) . . ?
H3W O2 H4W 102(4) . . ?
H5W O3 H6W 104(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl2 0.90 2.54 3.341(2) 149.2 1_455
N3 H3A Cl2 0.90 2.31 3.205(2) 173.2 2_666
N4 H4A O1 0.90 2.26 3.012(3) 141.2 2_665
N4 H4B Cl3 0.90 2.41 3.196(2) 146.6 2_565
O1 H2W Cl2 0.853(19) 2.30(2) 3.129(2) 164(4) 2_776
O2 H3W Cl3 0.846(19) 2.40(3) 3.182(3) 154(4) 1_655
O2 H4W O3 0.815(18) 2.02(2) 2.823(3) 169(3) 2_666
O3 H6W Cl3 0.834(18) 2.282(19) 3.113(2) 174(3) 1_556
N1 H1A Cl1 0.90 2.39 3.226(2) 153.9 .
N2 H2A Cl3 0.90 2.40 3.203(2) 149.0 .
N2 H2B O1 0.90 1.88 2.775(3) 170.4 .
O1 H1W O2 0.825(18) 2.01(2) 2.799(3) 161(3) .
O3 H5W Cl1 0.818(19) 2.50(2) 3.296(3) 163(4) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 889510'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
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data_JR49C

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C12 H28 Au N4 3+, C6 H14 Au Cl2 N2 1+, 4(Cl 1-), 2(H2O)'
_chemical_formula_sum            'C18 H46 Au2 Cl6 N6 O2'
_chemical_formula_weight         985.24

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   'P 21 '
_symmetry_space_group_name_Hall  'P 2yb '


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

_cell_length_a                   7.3996(13)
_cell_length_b                   20.650(4)
_cell_length_c                   10.5543(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.558(3)
_cell_angle_gamma                90.00
_cell_volume                     1609.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21865
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    9.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1667
_exptl_absorpt_correction_T_max  0.2490
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21865
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.32
_reflns_number_total             7964
_reflns_number_gt                7311
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/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       ?
_chemical_absolute_configuration syn
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_number_reflns         7964
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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 -0.01178(4) 0.498251(16) -0.035579(19) 0.03889(7) Uani 1 1 d . . .
Au2 Au 0.47957(3) 0.750957(8) 0.00132(4) 0.02905(6) Uani 1 1 d . . .
N1 N 0.1939(6) 0.4943(3) 0.1018(4) 0.0350(10) Uani 1 1 d . . .
H1A H 0.2725 0.4628 0.0840 0.042 Uiso 1 1 calc R . .
H1B H 0.2538 0.5322 0.1061 0.042 Uiso 1 1 calc R . .
N2 N -0.1751(7) 0.5054(3) 0.1125(4) 0.0377(12) Uani 1 1 d . . .
H2A H -0.2571 0.5371 0.0976 0.045 Uiso 1 1 calc R . .
H2B H -0.2348 0.4679 0.1222 0.045 Uiso 1 1 calc R . .
N3 N 0.6222(7) 0.8000(3) 0.1437(6) 0.0413(14) Uani 1 1 d . . .
H3A H 0.7266 0.7792 0.1648 0.050 Uiso 1 1 calc R . .
H3B H 0.6487 0.8402 0.1174 0.050 Uiso 1 1 calc R . .
N4 N 0.2674(7) 0.7671(3) 0.1108(6) 0.0447(16) Uani 1 1 d . . .
H4A H 0.1708 0.7806 0.0619 0.054 Uiso 1 1 calc R . .
H4B H 0.2372 0.7300 0.1492 0.054 Uiso 1 1 calc R . .
N5 N 0.3346(7) 0.7033(3) -0.1368(6) 0.0394(13) Uani 1 1 d . . .
H5A H 0.2607 0.6745 -0.1023 0.047 Uiso 1 1 calc R . .
H5B H 0.2661 0.7314 -0.1838 0.047 Uiso 1 1 calc R . .
N6 N 0.6889(7) 0.7341(3) -0.1096(6) 0.0362(14) Uani 1 1 d . . .
H6A H 0.7575 0.7700 -0.1138 0.043 Uiso 1 1 calc R . .
H6B H 0.7588 0.7020 -0.0761 0.043 Uiso 1 1 calc R . .
Cl1 Cl -0.2581(3) 0.50312(13) -0.17505(16) 0.0687(6) Uani 1 1 d . . .
Cl2 Cl 0.1886(4) 0.48945(16) -0.18935(18) 0.0821(8) Uani 1 1 d . . .
Cl3 Cl 0.0124(2) 0.64811(10) 0.0069(2) 0.0463(5) Uani 1 1 d . . .
Cl4 Cl 0.5012(3) 0.61692(10) 0.1484(3) 0.0603(6) Uani 1 1 d . . .
Cl5 Cl 0.4698(2) 0.88916(9) 0.8676(3) 0.0545(5) Uani 1 1 d . . .
Cl6 Cl 0.9575(2) 0.84387(9) 0.9718(2) 0.0458(5) Uani 1 1 d . . .
C1 C 0.1136(8) 0.4806(3) 0.2249(5) 0.0302(12) Uani 1 1 d . . .
H1 H 0.0821 0.4346 0.2278 0.036 Uiso 1 1 calc R . .
C2 C 0.2440(8) 0.4962(4) 0.3388(5) 0.0442(14) Uani 1 1 d . . .
H2C H 0.2805 0.5413 0.3358 0.053 Uiso 1 1 calc R . .
H2D H 0.3516 0.4695 0.3367 0.053 Uiso 1 1 calc R . .
C3 C 0.1484(10) 0.4831(4) 0.4618(6) 0.0503(18) Uani 1 1 d . . .
H3C H 0.1182 0.4375 0.4664 0.060 Uiso 1 1 calc R . .
H3D H 0.2299 0.4935 0.5345 0.060 Uiso 1 1 calc R . .
C4 C -0.0204(10) 0.5227(4) 0.4665(6) 0.0503(18) Uani 1 1 d . . .
H4C H 0.0108 0.5683 0.4668 0.060 Uiso 1 1 calc R . .
H4D H -0.0781 0.5132 0.5444 0.060 Uiso 1 1 calc R . .
C5 C -0.1532(8) 0.5083(4) 0.3527(5) 0.0414(15) Uani 1 1 d . . .
H5C H -0.1933 0.4636 0.3559 0.050 Uiso 1 1 calc R . .
H5D H -0.2585 0.5361 0.3553 0.050 Uiso 1 1 calc R . .
C6 C -0.0584(8) 0.5202(3) 0.2301(6) 0.0315(13) Uani 1 1 d . . .
H6 H -0.0252 0.5661 0.2275 0.038 Uiso 1 1 calc R . .
C7 C 0.5109(9) 0.8035(3) 0.2540(6) 0.0370(14) Uani 1 1 d . . .
H7 H 0.5137 0.7608 0.2946 0.044 Uiso 1 1 calc R . .
C8 C 0.5778(13) 0.8532(4) 0.3541(10) 0.066(3) Uani 1 1 d . . .
H8A H 0.5821 0.8958 0.3157 0.079 Uiso 1 1 calc R . .
H8B H 0.6992 0.8419 0.3867 0.079 Uiso 1 1 calc R . .
C9 C 0.4487(13) 0.8545(5) 0.4648(9) 0.071(3) Uani 1 1 d . . .
H9A H 0.4549 0.8131 0.5086 0.085 Uiso 1 1 calc R . .
H9B H 0.4881 0.8878 0.5250 0.085 Uiso 1 1 calc R . .
C10 C 0.2622(14) 0.8670(5) 0.4193(9) 0.075(3) Uani 1 1 d . . .
H10A H 0.2532 0.9105 0.3844 0.090 Uiso 1 1 calc R . .
H10B H 0.1846 0.8646 0.4899 0.090 Uiso 1 1 calc R . .
C11 C 0.1986(11) 0.8192(5) 0.3195(9) 0.073(3) Uani 1 1 d . . .
H11A H 0.0764 0.8304 0.2886 0.087 Uiso 1 1 calc R . .
H11B H 0.1950 0.7765 0.3574 0.087 Uiso 1 1 calc R . .
C12 C 0.3189(9) 0.8171(4) 0.2079(6) 0.0440(16) Uani 1 1 d . . .
H12 H 0.3146 0.8596 0.1666 0.053 Uiso 1 1 calc R . .
C13 C 0.4632(9) 0.6685(3) -0.2200(6) 0.0400(15) Uani 1 1 d . . .
H13 H 0.5121 0.6302 -0.1748 0.048 Uiso 1 1 calc R . .
C14 C 0.3724(12) 0.6470(4) -0.3505(9) 0.057(2) Uani 1 1 d . . .
H14A H 0.2786 0.6154 -0.3371 0.068 Uiso 1 1 calc R . .
H14B H 0.3164 0.6841 -0.3933 0.068 Uiso 1 1 calc R . .
C15 C 0.5130(13) 0.6176(5) -0.4330(9) 0.070(3) Uani 1 1 d . . .
H15A H 0.5608 0.5782 -0.3937 0.084 Uiso 1 1 calc R . .
H15B H 0.4563 0.6065 -0.5154 0.084 Uiso 1 1 calc R . .
C16 C 0.6671(13) 0.6649(4) -0.4498(8) 0.065(2) Uani 1 1 d . . .
H16A H 0.6208 0.7023 -0.4970 0.078 Uiso 1 1 calc R . .
H16B H 0.7574 0.6444 -0.4991 0.078 Uiso 1 1 calc R . .
C17 C 0.7581(11) 0.6878(4) -0.3210(9) 0.060(2) Uani 1 1 d . . .
H17A H 0.8180 0.6515 -0.2777 0.072 Uiso 1 1 calc R . .
H17B H 0.8487 0.7205 -0.3357 0.072 Uiso 1 1 calc R . .
C18 C 0.6160(8) 0.7158(3) -0.2388(6) 0.0357(14) Uani 1 1 d . . .
H18 H 0.5648 0.7545 -0.2807 0.043 Uiso 1 1 calc R . .
O1 O 0.1609(8) 0.8100(3) 0.7276(7) 0.0637(16) Uani 1 1 d . . .
O2 O 0.8465(8) 0.6976(3) 0.2507(7) 0.0649(17) Uani 1 1 d . . .


_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 2.038(4) . ?
Au1 N2 2.040(5) . ?
Au1 Cl2 2.272(2) . ?
Au1 Cl1 2.2727(17) . ?
Au2 N5 2.013(6) . ?
Au2 N6 2.029(5) . ?
Au2 N4 2.034(6) . ?
Au2 N3 2.049(6) . ?
N1 C1 1.488(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C6 1.499(7) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C7 1.469(8) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C12 1.489(9) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C13 1.515(9) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C18 1.484(9) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C6 1.517(8) . ?
C1 C2 1.529(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.540(8) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.496(9) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.533(9) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.530(8) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6 0.9800 . ?
C7 C12 1.499(9) . ?
C7 C8 1.532(11) . ?
C7 H7 0.9800 . ?
C8 C9 1.555(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.456(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.497(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.520(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C13 C18 1.517(9) . ?
C13 C14 1.559(10) . ?
C13 H13 0.9800 . ?
C14 C15 1.524(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.521(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.553(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.518(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?

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 N2 84.80(19) . . ?
N1 Au1 Cl2 90.78(14) . . ?
N2 Au1 Cl2 175.57(15) . . ?
N1 Au1 Cl1 175.01(14) . . ?
N2 Au1 Cl1 90.21(15) . . ?
Cl2 Au1 Cl1 94.21(9) . . ?
N5 Au2 N6 83.7(2) . . ?
N5 Au2 N4 95.5(2) . . ?
N6 Au2 N4 179.2(3) . . ?
N5 Au2 N3 178.8(2) . . ?
N6 Au2 N3 97.5(2) . . ?
N4 Au2 N3 83.3(2) . . ?
C1 N1 Au1 107.9(3) . . ?
C1 N1 H1A 110.1 . . ?
Au1 N1 H1A 110.1 . . ?
C1 N1 H1B 110.1 . . ?
Au1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C6 N2 Au1 108.1(4) . . ?
C6 N2 H2A 110.1 . . ?
Au1 N2 H2A 110.1 . . ?
C6 N2 H2B 110.1 . . ?
Au1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C7 N3 Au2 108.5(4) . . ?
C7 N3 H3A 110.0 . . ?
Au2 N3 H3A 110.0 . . ?
C7 N3 H3B 110.0 . . ?
Au2 N3 H3B 110.0 . . ?
H3A N3 H3B 108.4 . . ?
C12 N4 Au2 109.3(4) . . ?
C12 N4 H4A 109.8 . . ?
Au2 N4 H4A 109.8 . . ?
C12 N4 H4B 109.8 . . ?
Au2 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C13 N5 Au2 109.0(4) . . ?
C13 N5 H5A 109.9 . . ?
Au2 N5 H5A 109.9 . . ?
C13 N5 H5B 109.9 . . ?
Au2 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C18 N6 Au2 109.1(4) . . ?
C18 N6 H6A 109.9 . . ?
Au2 N6 H6A 109.9 . . ?
C18 N6 H6B 109.9 . . ?
Au2 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
N1 C1 C6 108.1(4) . . ?
N1 C1 C2 112.3(5) . . ?
C6 C1 C2 110.3(5) . . ?
N1 C1 H1 108.7 . . ?
C6 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 H2C 109.9 . . ?
C3 C2 H2C 109.9 . . ?
C1 C2 H2D 109.9 . . ?
C3 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
C4 C3 C2 111.1(6) . . ?
C4 C3 H3C 109.4 . . ?
C2 C3 H3C 109.4 . . ?
C4 C3 H3D 109.4 . . ?
C2 C3 H3D 109.4 . . ?
H3C C3 H3D 108.0 . . ?
C3 C4 C5 111.4(6) . . ?
C3 C4 H4C 109.4 . . ?
C5 C4 H4C 109.4 . . ?
C3 C4 H4D 109.4 . . ?
C5 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
C6 C5 C4 109.1(5) . . ?
C6 C5 H5C 109.9 . . ?
C4 C5 H5C 109.9 . . ?
C6 C5 H5D 109.9 . . ?
C4 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?
N2 C6 C1 107.5(5) . . ?
N2 C6 C5 113.4(5) . . ?
C1 C6 C5 111.9(5) . . ?
N2 C6 H6 107.9 . . ?
C1 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
N3 C7 C12 108.6(6) . . ?
N3 C7 C8 114.0(6) . . ?
C12 C7 C8 111.0(6) . . ?
N3 C7 H7 107.7 . . ?
C12 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 C9 110.0(6) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 111.7(8) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.4(7) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 113.0(8) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C7 106.9(5) . . ?
N4 C12 C11 114.6(7) . . ?
C7 C12 C11 110.1(6) . . ?
N4 C12 H12 108.4 . . ?
C7 C12 H12 108.4 . . ?
C11 C12 H12 108.4 . . ?
N5 C13 C18 105.7(5) . . ?
N5 C13 C14 113.3(6) . . ?
C18 C13 C14 110.6(6) . . ?
N5 C13 H13 109.1 . . ?
C18 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C15 C14 C13 110.2(7) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 110.8(7) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 112.4(8) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 109.8(6) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N6 C18 C13 106.0(5) . . ?
N6 C18 C17 113.4(6) . . ?
C13 C18 C17 112.2(6) . . ?
N6 C18 H18 108.4 . . ?
C13 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A Cl3 0.90 2.29 3.120(6) 152.3 .
N4 H4B Cl3 0.90 2.75 3.246(7) 115.7 .
N3 H3A O2 0.90 2.09 2.876(9) 145.9 .
N1 H1B Cl4 0.90 2.55 3.419(6) 162.0 .
N6 H6B Cl3 0.90 2.31 3.167(6) 159.8 1_655
N6 H6A Cl6 0.90 2.27 3.100(6) 152.6 1_554
N5 H5B O1 0.90 2.01 2.886(9) 165.6 1_554
N4 H4A Cl6 0.90 2.22 3.083(6) 161.5 1_454
N3 H3B Cl6 0.90 2.83 3.291(6) 113.0 1_554
N2 H2B Cl5 0.90 2.39 3.258(6) 162.6 2_546
N2 H2A Cl4 0.90 2.51 3.361(6) 157.0 1_455
N1 H1A Cl5 0.90 2.47 3.303(6) 154.5 2_646

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.006
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 925974'
