# 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 2018

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

data_dme-25
_database_code_depnum_ccdc_archive 'CCDC 1847129'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_date             2017-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Au I N3'
_chemical_formula_sum            'C18 H19 Au I N3'
_chemical_formula_weight         601.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N6 Au I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.62530(10)
_cell_length_b                   11.0961(2)
_cell_length_c                   17.7617(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0600(10)
_cell_angle_gamma                90
_cell_volume                     1892.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10057
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.2970
_cell_measurement_theta_min      3.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.483
_diffrn_reflns_theta_min         4.605
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -18.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   99.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824 -125.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   98.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  167.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -15.0000   90.0000 135

#__ type_ start__ end____ width___ exp.time_
 13 omega   88.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   98.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega -115.00  -14.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 17 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 18 omega   -4.00   83.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824  -99.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   86.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 24 omega   88.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega   85.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 27 omega   61.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
 28 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 29 omega -115.00  -65.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824 -138.0000   89.0000 50

#__ type_ start__ end____ width___ exp.time_
 30 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  167.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 33 omega   31.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -30.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1414567000
_diffrn_orient_matrix_UB_12      0.0242534000
_diffrn_orient_matrix_UB_13      0.0434364000
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      -0.0299879000
_diffrn_orient_matrix_UB_32      0.1363960000
_diffrn_orient_matrix_UB_33      -0.0024703000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3424
_reflns_number_total             4003
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+1.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C17(H17), C19(H19), C20(H20), C18(H18), C9(H9)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58947(2) 0.67898(2) 0.53140(2) 0.03794(9) Uani 1 1 d . . . . .
I1 I 0.71864(4) 0.67316(4) 0.66206(2) 0.05477(12) Uani 1 1 d . . . . .
N3 N 0.4141(4) 0.6562(4) 0.3098(2) 0.0384(9) Uani 1 1 d . . . . .
N2 N 0.3086(4) 0.7076(4) 0.3413(2) 0.0380(9) Uani 1 1 d . . . . .
C5 C 0.4875(5) 0.6810(5) 0.4275(3) 0.0346(10) Uani 1 1 d . . . . .
N1 N 0.3569(4) 0.7217(4) 0.4130(2) 0.0336(8) Uani 1 1 d . . . . .
C4 C 0.5281(5) 0.6388(5) 0.3593(2) 0.0354(9) Uani 1 1 d . . . . .
C16 C 0.6639(5) 0.5951(5) 0.3386(2) 0.0395(10) Uani 1 1 d . . . . .
C21 C 0.7787(6) 0.6687(6) 0.3578(3) 0.0489(13) Uani 1 1 d . . . . .
H21 H 0.7670 0.7419 0.3820 0.059 Uiso 1 1 calc R . . . .
C6 C 0.3978(6) 0.6272(6) 0.2298(3) 0.0490(13) Uani 1 1 d . . . . .
H6A H 0.3723 0.5439 0.2237 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.4841 0.6415 0.2073 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.3262 0.6770 0.2057 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.2739(5) 0.7882(5) 0.4629(3) 0.0371(10) Uani 1 1 d . . . . .
C12 C 0.1868(5) 0.7266(6) 0.5084(3) 0.0445(12) Uani 1 1 d . . . . .
C11 C 0.1150(6) 0.7962(7) 0.5588(3) 0.0543(16) Uani 1 1 d . . . . .
H11 H 0.0540 0.7579 0.5895 0.065 Uiso 1 1 calc R . . . .
C13 C 0.1724(8) 0.5923(7) 0.5041(4) 0.0615(16) Uani 1 1 d . . . . .
H13A H 0.1494 0.5687 0.4527 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.0998 0.5667 0.5349 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.2587 0.5553 0.5219 0.092 Uiso 1 1 calc GR . . . .
C17 C 0.6804(6) 0.4874(7) 0.3026(3) 0.0534(14) Uani 1 1 d . . . . .
H17 H 0.6037 0.4389 0.2894 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1316(6) 0.9201(7) 0.5647(3) 0.0553(16) Uani 1 1 d . . . . .
C14 C 0.3870(7) 0.9766(6) 0.4145(3) 0.0548(14) Uani 1 1 d . . . . .
H14A H 0.4737 0.9339 0.4142 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.4042 1.0574 0.4320 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.3430 0.9787 0.3643 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.0546(8) 0.9914(9) 0.6205(4) 0.079(3) Uani 1 1 d . . . . .
H15A H -0.0253 0.9466 0.6340 0.118 Uiso 1 1 calc GR . . . .
H15B H 0.0249 1.0668 0.5983 0.118 Uiso 1 1 calc GR . . . .
H15C H 0.1150 1.0062 0.6649 0.118 Uiso 1 1 calc GR . . . .
C8 C 0.2929(5) 0.9134(6) 0.4663(3) 0.0430(11) Uani 1 1 d . . . . .
C19 C 0.9265(6) 0.5237(9) 0.3051(3) 0.070(2) Uani 1 1 d . . . . .
H19 H 1.0151 0.4990 0.2941 0.084 Uiso 1 1 calc R . . . .
C20 C 0.9091(6) 0.6322(8) 0.3404(4) 0.0609(17) Uani 1 1 d . . . . .
H20 H 0.9858 0.6811 0.3527 0.073 Uiso 1 1 calc R . . . .
C18 C 0.8134(8) 0.4515(8) 0.2860(4) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.8259 0.3783 0.2619 0.084 Uiso 1 1 calc R . . . .
C9 C 0.2204(6) 0.9762(6) 0.5183(3) 0.0532(14) Uani 1 1 d . . . . .
H9 H 0.2320 1.0592 0.5219 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 I1 2.5549(4) . ?
Au1 C5 2.028(5) . ?
N3 N2 1.323(6) . ?
N3 C4 1.371(6) . ?
N3 C6 1.454(6) . ?
N2 N1 1.333(5) . ?
C5 N1 1.344(6) . ?
C5 C4 1.381(6) . ?
N1 C7 1.438(6) . ?
C4 C16 1.465(7) . ?
C16 C21 1.397(8) . ?
C16 C17 1.371(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C12 1.385(7) . ?
C7 C8 1.402(8) . ?
C12 C11 1.402(9) . ?
C12 C13 1.499(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.393(9) . ?
C10 C15 1.504(8) . ?
C10 C9 1.378(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C8 1.510(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C9 1.384(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(12) . ?
C19 C18 1.374(12) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?

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
C5 Au1 I1 179.17(14) . . ?
N2 N3 C4 113.1(4) . . ?
N2 N3 C6 118.4(4) . . ?
C4 N3 C6 128.5(4) . . ?
N3 N2 N1 103.3(4) . . ?
N1 C5 Au1 124.4(3) . . ?
N1 C5 C4 105.3(4) . . ?
C4 C5 Au1 130.2(4) . . ?
N2 N1 C5 113.7(4) . . ?
N2 N1 C7 118.6(4) . . ?
C5 N1 C7 127.3(4) . . ?
N3 C4 C5 104.6(4) . . ?
N3 C4 C16 125.0(4) . . ?
C5 C4 C16 130.2(4) . . ?
C21 C16 C4 116.7(5) . . ?
C17 C16 C4 122.7(5) . . ?
C17 C16 C21 120.5(5) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.5(7) . . ?
C20 C21 H21 120.3 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 N1 119.5(5) . . ?
C12 C7 C8 123.1(5) . . ?
C8 C7 N1 117.3(4) . . ?
C7 C12 C11 116.6(6) . . ?
C7 C12 C13 121.3(5) . . ?
C11 C12 C13 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.3(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(7) . . ?
C18 C17 H17 120.4 . . ?
C11 C10 C15 120.7(7) . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 C15 120.9(7) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 C14 121.1(5) . . ?
C9 C8 C7 117.2(5) . . ?
C9 C8 C14 121.7(6) . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.3(7) . . ?
C19 C20 H20 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C10 C9 C8 122.4(7) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?

_olex2_date_sample_data_collection 2017-12-01
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dme-32
_database_code_depnum_ccdc_archive 'CCDC 1847131'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Au N6, C30 H44 B2 K N12'
_chemical_formula_sum            'C66 H82 Au B2 K N18'
_chemical_formula_weight         1385.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N5 Au K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1732(3)
_cell_length_b                   15.6010(3)
_cell_length_c                   19.7007(5)
_cell_angle_alpha                76.639(2)
_cell_angle_beta                 73.137(2)
_cell_angle_gamma                89.372(2)
_cell_volume                     4048.64(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4810
_cell_measurement_theta_min      3.1990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84684
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.639
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324   38.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324   38.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -57.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324   38.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega -129.00  -32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  178.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   53.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2324 -178.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2324  178.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   61.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega   94.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 17 omega   61.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   31.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00  147.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega   31.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 26 omega   41.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 27 omega   31.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega   41.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 29 omega   88.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 30 omega -115.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 31 omega -118.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -77.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 32 omega -118.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -77.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 33 omega -118.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -77.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 34 omega -115.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -57.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 35 omega -117.00  -18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2324  -38.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
 36 omega    3.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2324   95.0000   32.8643 27

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  150.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 39 omega   86.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
 40 omega   88.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 41 omega   86.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   90.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0751950000
_diffrn_orient_matrix_UB_12      -0.0713748000
_diffrn_orient_matrix_UB_13      -0.0108591000
_diffrn_orient_matrix_UB_21      0.0483522000
_diffrn_orient_matrix_UB_22      0.0519317000
_diffrn_orient_matrix_UB_23      -0.0793123000
_diffrn_orient_matrix_UB_31      0.0703923000
_diffrn_orient_matrix_UB_32      0.0504722000
_diffrn_orient_matrix_UB_33      0.0258824000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15198
_reflns_number_total             17089
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         17089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+2.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
; 
 
PLATON/SQUEEZE estimated the solvent-accessible region void
to occupy 875.6 Å³ and contain 155 electrons.

The electron density was modeled as 4 THF molecules (2 
THF per asymmetric unit) which accounts
for 160 electrons. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C56(H56), C61(H61), C29(H29), C21(H21), C41(H41), C35(H35),
 C66(H66), C46(H46), C10(H10), C17(H17), C39(H39), C8(H8), C27(H27), C20(H20),
 C38(H38), C37(H37), C18(H18), C36(H36), C19(H19)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C63(H63A,H63B,H63C), C54(H54A,H54B,
 H54C), C49(H49A,H49B,H49C), C32(H32A,H32B,H32C), C58(H58A,H58B,H58C), C53(H53A,
 H53B,H53C), C31(H31A,H31B,H31C), C14(H14A,H14B,H14C), C48(H48A,H48B,H48C),
 C12(H12A,H12B,H12C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C), C64(H64A,H64B,
 H64C), C43(H43A,H43B,H43C), C68(H68A,H68B,H68C), C44(H44A,H44B,H44C), C13(H13A,
 H13B,H13C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.08497(2) 0.32009(2) 0.78603(2) 0.05371(6) Uani 1 1 d . . . . .
K002 K 0.62544(5) 0.85050(5) 0.69029(4) 0.05443(16) Uani 1 1 d . . . . .
N9 N 0.4231(2) 0.94889(18) 0.67973(16) 0.0506(6) Uani 1 1 d . . . . .
N14 N 0.7982(2) 0.83156(18) 0.79538(17) 0.0528(6) Uani 1 1 d . . . . .
N16 N 0.8221(2) 0.74880(18) 0.69490(17) 0.0538(6) Uani 1 1 d . . . . .
N13 N 0.7093(2) 0.86945(18) 0.79850(17) 0.0521(6) Uani 1 1 d . . . . .
N11 N 0.3634(2) 0.80851(19) 0.78095(17) 0.0551(6) Uani 1 1 d . . . . .
N1 N 0.0291(2) 0.12787(18) 0.82187(18) 0.0541(6) Uani 1 1 d . . . . .
N17 N 0.8853(2) 0.9074(2) 0.66383(18) 0.0566(7) Uani 1 1 d . . . . .
N4 N 0.1117(2) 0.48714(17) 0.82829(17) 0.0522(6) Uani 1 1 d . . . . .
N12 N 0.4481(2) 0.7701(2) 0.78959(17) 0.0555(6) Uani 1 1 d . . . . .
N3 N -0.0944(2) 0.10510(18) 0.7906(2) 0.0584(7) Uani 1 1 d . . . . .
N6 N 0.2591(2) 0.53330(18) 0.79124(19) 0.0565(7) Uani 1 1 d . . . . .
N5 N 0.1716(2) 0.55192(18) 0.83006(19) 0.0561(7) Uani 1 1 d . . . . .
N10 N 0.4796(2) 0.97310(19) 0.71918(18) 0.0556(6) Uani 1 1 d . . . . .
N2 N -0.0330(2) 0.06295(18) 0.8239(2) 0.0603(7) Uani 1 1 d . . . . .
N15 N 0.7341(2) 0.70277(19) 0.7334(2) 0.0599(7) Uani 1 1 d . . . . .
N8 N 0.3985(2) 0.8048(2) 0.64752(18) 0.0572(7) Uani 1 1 d . . . . .
N18 N 0.8175(2) 0.9369(2) 0.62826(19) 0.0635(8) Uani 1 1 d . . . . .
C5 C 0.0095(2) 0.2106(2) 0.7892(2) 0.0510(7) Uani 1 1 d . . . . .
N7 N 0.4971(3) 0.8019(2) 0.61526(19) 0.0646(8) Uani 1 1 d . . . . .
C22 C 0.1576(2) 0.42761(18) 0.7901(2) 0.0489(7) Uani 1 1 d . . . . .
C50 C 0.4324(3) 1.0116(2) 0.6180(2) 0.0575(8) Uani 1 1 d . . . . .
C52 C 0.5231(3) 1.0509(2) 0.6802(2) 0.0593(8) Uani 1 1 d . . . . .
C51 C 0.4960(3) 1.0779(3) 0.6166(2) 0.0650(9) Uani 1 1 d . . . . .
H51 H 0.5166 1.1300 0.5807 0.078 Uiso 1 1 calc R . . . .
C60 C 0.6676(3) 0.8703(2) 0.8677(2) 0.0594(8) Uani 1 1 d . . . . .
C6 C 0.1096(3) 0.1049(2) 0.8534(2) 0.0592(9) Uani 1 1 d . . . . .
C24 C 0.3449(3) 0.5898(3) 0.7864(3) 0.0727(11) Uani 1 1 d . . . . .
H24A H 0.3652 0.6306 0.7394 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.3984 0.5537 0.7927 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.3269 0.6220 0.8239 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.0064(3) 0.4891(2) 0.8616(2) 0.0551(8) Uani 1 1 d . . . . .
C4 C -0.0726(3) 0.1942(2) 0.7685(2) 0.0592(9) Uani 1 1 d . . . . .
C55 C 0.7215(3) 0.6477(2) 0.6940(3) 0.0660(10) Uani 1 1 d . . . . .
C67 C 0.9644(3) 0.9659(3) 0.6416(2) 0.0693(10) Uani 1 1 d . . . . .
C47 C 0.4286(3) 0.7339(3) 0.8606(2) 0.0644(9) Uani 1 1 d . . . . .
C30 C -0.0481(3) 0.5393(2) 0.8205(2) 0.0629(9) Uani 1 1 d . . . . .
C26 C -0.0364(3) 0.4398(2) 0.9321(2) 0.0646(9) Uani 1 1 d . . . . .
C23 C 0.2562(3) 0.4590(2) 0.7660(2) 0.0554(8) Uani 1 1 d . . . . .
C62 C 0.8092(3) 0.8091(3) 0.8632(2) 0.0662(10) Uani 1 1 d . . . . .
C11 C 0.0938(3) 0.1014(3) 0.9260(3) 0.0659(9) Uani 1 1 d . . . . .
C57 C 0.8636(3) 0.7210(3) 0.6337(2) 0.0662(9) Uani 1 1 d . . . . .
C7 C 0.1990(3) 0.0872(3) 0.8081(3) 0.0720(11) Uani 1 1 d . . . . .
C45 C 0.2932(3) 0.7964(3) 0.8459(2) 0.0695(10) Uani 1 1 d . . . . .
B2 B 0.8669(3) 0.8199(3) 0.7229(3) 0.0560(9) Uani 1 1 d . . . . .
H2 H 0.9302 0.8010 0.7300 0.067 Uiso 1 1 calc R . . . .
C15 C -0.1775(3) 0.0525(3) 0.7869(3) 0.0719(11) Uani 1 1 d . . . . .
H15A H -0.1602 0.0359 0.7411 0.108 Uiso 1 1 calc GR . . . .
H15B H -0.2345 0.0869 0.7911 0.108 Uiso 1 1 calc GR . . . .
H15C H -0.1919 0.0004 0.8262 0.108 Uiso 1 1 calc GR . . . .
C16 C -0.1270(3) 0.2581(2) 0.7294(3) 0.0656(10) Uani 1 1 d . . . . .
C56 C 0.8000(4) 0.6560(3) 0.6319(3) 0.0748(11) Uani 1 1 d . . . . .
H56 H 0.8085 0.6243 0.5962 0.090 Uiso 1 1 calc R . . . .
B1 B 0.3600(3) 0.8596(3) 0.7049(2) 0.0539(8) Uani 1 1 d . . . . .
H1 H 0.2913 0.8722 0.7075 0.065 Uiso 1 1 calc R . . . .
C34 C 0.3406(3) 0.4232(3) 0.7210(3) 0.0634(9) Uani 1 1 d . . . . .
C63 C 0.5693(3) 0.9098(3) 0.8902(3) 0.0758(11) Uani 1 1 d . . . . .
H63A H 0.5794 0.9680 0.8963 0.114 Uiso 1 1 calc GR . . . .
H63B H 0.5290 0.8734 0.9356 0.114 Uiso 1 1 calc GR . . . .
H63C H 0.5369 0.9131 0.8532 0.114 Uiso 1 1 calc GR . . . .
C54 C 0.3783(4) 1.0038(3) 0.5648(3) 0.0769(11) Uani 1 1 d . . . . .
H54A H 0.3979 0.9527 0.5461 0.115 Uiso 1 1 calc GR . . . .
H54B H 0.3936 1.0556 0.5253 0.115 Uiso 1 1 calc GR . . . .
H54C H 0.3085 0.9981 0.5889 0.115 Uiso 1 1 calc GR . . . .
C61 C 0.7280(4) 0.8334(3) 0.9101(2) 0.0720(10) Uani 1 1 d . . . . .
H61 H 0.7155 0.8267 0.9601 0.086 Uiso 1 1 calc R . . . .
C29 C -0.1483(3) 0.5402(3) 0.8529(3) 0.0788(12) Uani 1 1 d . . . . .
H29 H -0.1861 0.5740 0.8264 0.095 Uiso 1 1 calc R . . . .
C49 C 0.5054(4) 0.6840(3) 0.8895(3) 0.0831(13) Uani 1 1 d . . . . .
H49A H 0.4905 0.6218 0.8987 0.125 Uiso 1 1 calc GR . . . .
H49B H 0.5056 0.6987 0.9342 0.125 Uiso 1 1 calc GR . . . .
H49C H 0.5692 0.6996 0.8543 0.125 Uiso 1 1 calc GR . . . .
C21 C -0.1450(3) 0.3386(3) 0.7483(3) 0.0792(12) Uani 1 1 d . . . . .
H21 H -0.1260 0.3498 0.7869 0.095 Uiso 1 1 calc R . . . .
C32 C 0.0238(4) 0.3835(3) 0.9754(3) 0.0895(14) Uani 1 1 d . . . . .
H32A H 0.0527 0.3388 0.9509 0.134 Uiso 1 1 calc GR . . . .
H32B H -0.0182 0.3562 1.0233 0.134 Uiso 1 1 calc GR . . . .
H32C H 0.0752 0.4200 0.9793 0.134 Uiso 1 1 calc GR . . . .
C58 C 0.6280(4) 0.5898(3) 0.7188(4) 0.0997(19) Uani 1 1 d . . . . .
H58A H 0.5744 0.6194 0.7443 0.150 Uiso 1 1 calc GR . . . .
H58B H 0.6361 0.5355 0.7509 0.150 Uiso 1 1 calc GR . . . .
H58C H 0.6138 0.5773 0.6772 0.150 Uiso 1 1 calc GR . . . .
C40 C 0.3456(4) 0.7560(3) 0.6208(3) 0.0726(11) Uani 1 1 d . . . . .
C53 C 0.5939(4) 1.0965(3) 0.7063(3) 0.0859(14) Uani 1 1 d . . . . .
H53A H 0.6338 1.0538 0.7265 0.129 Uiso 1 1 calc GR . . . .
H53B H 0.5574 1.1253 0.7430 0.129 Uiso 1 1 calc GR . . . .
H53C H 0.6356 1.1396 0.6659 0.129 Uiso 1 1 calc GR . . . .
C41 C 0.4119(4) 0.7198(3) 0.5715(3) 0.0835(14) Uani 1 1 d . . . . .
H41 H 0.3975 0.6824 0.5448 0.100 Uiso 1 1 calc R . . . .
C31 C -0.0008(4) 0.5903(4) 0.7438(3) 0.0895(15) Uani 1 1 d . . . . .
H31A H 0.0320 0.6436 0.7442 0.134 Uiso 1 1 calc GR . . . .
H31B H -0.0505 0.6048 0.7194 0.134 Uiso 1 1 calc GR . . . .
H31C H 0.0465 0.5552 0.7185 0.134 Uiso 1 1 calc GR . . . .
C14 C -0.0027(4) 0.1251(4) 0.9734(3) 0.0822(12) Uani 1 1 d . . . . .
H14A H -0.0068 0.1880 0.9620 0.123 Uiso 1 1 calc GR . . . .
H14B H -0.0057 0.1046 1.0239 0.123 Uiso 1 1 calc GR . . . .
H14C H -0.0568 0.0978 0.9645 0.123 Uiso 1 1 calc GR . . . .
C65 C 0.8566(4) 1.0142(3) 0.5828(2) 0.0735(11) Uani 1 1 d . . . . .
C35 C 0.4138(4) 0.4765(3) 0.6648(3) 0.0814(12) Uani 1 1 d . . . . .
H35 H 0.4114 0.5376 0.6556 0.098 Uiso 1 1 calc R . . . .
C66 C 0.9474(4) 1.0349(3) 0.5906(3) 0.0861(14) Uani 1 1 d . . . . .
H66 H 0.9883 1.0855 0.5660 0.103 Uiso 1 1 calc R . . . .
C42 C 0.5044(4) 0.7494(3) 0.5690(2) 0.0751(11) Uani 1 1 d . . . . .
C46 C 0.3330(4) 0.7488(3) 0.8978(2) 0.0761(12) Uani 1 1 d . . . . .
H46 H 0.3021 0.7303 0.9477 0.091 Uiso 1 1 calc R . . . .
C10 C 0.1708(4) 0.0755(3) 0.9555(3) 0.0847(13) Uani 1 1 d . . . . .
H10 H 0.1620 0.0724 1.0046 0.102 Uiso 1 1 calc R . . . .
C17 C -0.1591(4) 0.2415(3) 0.6735(3) 0.0862(14) Uani 1 1 d . . . . .
H17 H -0.1490 0.1874 0.6611 0.103 Uiso 1 1 calc R . . . .
C39 C 0.3462(3) 0.3323(3) 0.7322(3) 0.0817(13) Uani 1 1 d . . . . .
H39 H 0.2979 0.2956 0.7699 0.098 Uiso 1 1 calc R . . . .
C48 C 0.1907(4) 0.8275(4) 0.8549(3) 0.1015(18) Uani 1 1 d . . . . .
H48A H 0.1939 0.8908 0.8401 0.152 Uiso 1 1 calc GR . . . .
H48B H 0.1521 0.8084 0.9051 0.152 Uiso 1 1 calc GR . . . .
H48C H 0.1606 0.8033 0.8250 0.152 Uiso 1 1 calc GR . . . .
C8 C 0.2735(3) 0.0618(3) 0.8406(4) 0.0901(17) Uani 1 1 d . . . . .
H8 H 0.3343 0.0493 0.8119 0.108 Uiso 1 1 calc R . . . .
C27 C -0.1381(4) 0.4432(3) 0.9614(3) 0.0836(13) Uani 1 1 d . . . . .
H27 H -0.1687 0.4106 1.0087 0.100 Uiso 1 1 calc R . . . .
C20 C -0.1911(5) 0.4023(3) 0.7095(4) 0.106(2) Uani 1 1 d . . . . .
H20 H -0.1999 0.4572 0.7204 0.127 Uiso 1 1 calc R . . . .
C9 C 0.2597(4) 0.0546(4) 0.9131(4) 0.0964(18) Uani 1 1 d . . . . .
C12 C 0.2170(4) 0.0958(4) 0.7283(3) 0.1001(18) Uani 1 1 d . . . . .
H12A H 0.1888 0.0444 0.7208 0.150 Uiso 1 1 calc GR . . . .
H12B H 0.2868 0.1014 0.7043 0.150 Uiso 1 1 calc GR . . . .
H12C H 0.1870 0.1473 0.7085 0.150 Uiso 1 1 calc GR . . . .
C59 C 0.9616(5) 0.7579(4) 0.5810(3) 0.0985(17) Uani 1 1 d . . . . .
H59A H 0.9540 0.8147 0.5521 0.148 Uiso 1 1 calc GR . . . .
H59B H 0.9863 0.7188 0.5496 0.148 Uiso 1 1 calc GR . . . .
H59C H 1.0073 0.7638 0.6076 0.148 Uiso 1 1 calc GR . . . .
C28 C -0.1945(4) 0.4927(4) 0.9230(3) 0.0883(14) Uani 1 1 d . . . . .
C38 C 0.4219(4) 0.2956(4) 0.6886(4) 0.106(2) Uani 1 1 d . . . . .
H38 H 0.4243 0.2346 0.6964 0.127 Uiso 1 1 calc R . . . .
C69 C 1.0512(4) 0.9525(4) 0.6710(4) 0.1004(18) Uani 1 1 d . . . . .
H69A H 1.0296 0.9487 0.7226 0.151 Uiso 1 1 calc GR . . . .
H69B H 1.0990 1.0013 0.6471 0.151 Uiso 1 1 calc GR . . . .
H69C H 1.0805 0.8988 0.6622 0.151 Uiso 1 1 calc GR . . . .
C37 C 0.4941(5) 0.3501(5) 0.6334(4) 0.115(2) Uani 1 1 d . . . . .
H37 H 0.5454 0.3259 0.6035 0.138 Uiso 1 1 calc R . . . .
C64 C 0.8997(5) 0.7675(4) 0.8785(3) 0.0974(17) Uani 1 1 d . . . . .
H64A H 0.9048 0.7107 0.8673 0.146 Uiso 1 1 calc GR . . . .
H64B H 0.8945 0.7608 0.9292 0.146 Uiso 1 1 calc GR . . . .
H64C H 0.9574 0.8046 0.8490 0.146 Uiso 1 1 calc GR . . . .
C43 C 0.2358(4) 0.7469(4) 0.6449(4) 0.111(2) Uani 1 1 d . . . . .
H43A H 0.2123 0.7294 0.6972 0.166 Uiso 1 1 calc GR . . . .
H43B H 0.2140 0.7030 0.6248 0.166 Uiso 1 1 calc GR . . . .
H43C H 0.2102 0.8025 0.6282 0.166 Uiso 1 1 calc GR . . . .
C68 C 0.8008(5) 1.0650(4) 0.5338(3) 0.108(2) Uani 1 1 d . . . . .
H68A H 0.8360 1.0668 0.4838 0.162 Uiso 1 1 calc GR . . . .
H68B H 0.7944 1.1241 0.5405 0.162 Uiso 1 1 calc GR . . . .
H68C H 0.7364 1.0365 0.5459 0.162 Uiso 1 1 calc GR . . . .
C18 C -0.2061(5) 0.3049(4) 0.6361(4) 0.115(2) Uani 1 1 d . . . . .
H18 H -0.2260 0.2940 0.5977 0.138 Uiso 1 1 calc R . . . .
C36 C 0.4904(4) 0.4385(5) 0.6226(4) 0.109(2) Uani 1 1 d . . . . .
H36 H 0.5405 0.4747 0.5860 0.131 Uiso 1 1 calc R . . . .
C19 C -0.2236(6) 0.3842(4) 0.6552(5) 0.121(2) Uani 1 1 d . . . . .
H19 H -0.2578 0.4257 0.6311 0.146 Uiso 1 1 calc R . . . .
C44 C 0.6041(5) 0.7329(5) 0.5232(3) 0.115(2) Uani 1 1 d . . . . .
H44A H 0.6107 0.7582 0.4727 0.172 Uiso 1 1 calc GR . . . .
H44B H 0.6115 0.6705 0.5305 0.172 Uiso 1 1 calc GR . . . .
H44C H 0.6542 0.7594 0.5371 0.172 Uiso 1 1 calc GR . . . .
C13 C 0.3409(6) 0.0210(6) 0.9473(6) 0.161(4) Uani 1 1 d . . . . .
H13A H 0.3833 0.0699 0.9448 0.241 Uiso 1 1 calc GR . . . .
H13B H 0.3789 -0.0189 0.9212 0.241 Uiso 1 1 calc GR . . . .
H13C H 0.3117 -0.0093 0.9975 0.241 Uiso 1 1 calc GR . . . .
C33 C -0.3042(5) 0.4976(6) 0.9573(5) 0.146(3) Uani 1 1 d . . . . .
H33A H -0.3148 0.5196 1.0004 0.220 Uiso 1 1 calc GR . . . .
H33B H -0.3363 0.4398 0.9701 0.220 Uiso 1 1 calc GR . . . .
H33C H -0.3310 0.5365 0.9231 0.220 Uiso 1 1 calc GR . . . .


_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 C5 2.005(3) . ?
Au1 C22 2.006(3) . ?
K002 N9 3.274(3) . ?
K002 N16 3.206(3) . ?
K002 N13 2.795(3) . ?
K002 N12 2.793(3) . ?
K002 N10 2.827(3) . ?
K002 N15 2.860(3) . ?
K002 N18 2.847(3) . ?
K002 N7 2.860(3) . ?
K002 C52 3.420(4) . ?
K002 C55 3.424(4) . ?
N9 N10 1.374(4) . ?
N9 C50 1.346(5) . ?
N9 B1 1.562(5) . ?
N14 N13 1.377(4) . ?
N14 C62 1.354(5) . ?
N14 B2 1.526(6) . ?
N16 N15 1.367(4) . ?
N16 C57 1.346(5) . ?
N16 B2 1.562(5) . ?
N13 C60 1.323(5) . ?
N11 N12 1.374(4) . ?
N11 C45 1.348(5) . ?
N11 B1 1.540(5) . ?
N1 N2 1.336(4) . ?
N1 C5 1.367(4) . ?
N1 C6 1.454(5) . ?
N17 N18 1.363(4) . ?
N17 C67 1.356(5) . ?
N17 B2 1.543(5) . ?
N4 N5 1.339(4) . ?
N4 C22 1.370(4) . ?
N4 C25 1.450(5) . ?
N12 C47 1.328(5) . ?
N3 N2 1.319(4) . ?
N3 C4 1.367(4) . ?
N3 C15 1.471(4) . ?
N6 N5 1.324(4) . ?
N6 C24 1.478(4) . ?
N6 C23 1.367(4) . ?
N10 C52 1.324(5) . ?
N15 C55 1.329(5) . ?
N8 N7 1.361(5) . ?
N8 B1 1.545(5) . ?
N8 C40 1.360(5) . ?
N18 C65 1.339(5) . ?
C5 C4 1.383(5) . ?
N7 C42 1.342(5) . ?
C22 C23 1.394(5) . ?
C50 C51 1.369(6) . ?
C50 C54 1.494(6) . ?
C52 C51 1.389(6) . ?
C52 C53 1.504(6) . ?
C51 H51 0.9300 . ?
C60 C63 1.505(6) . ?
C60 C61 1.394(6) . ?
C6 C11 1.369(6) . ?
C6 C7 1.388(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.386(5) . ?
C25 C26 1.385(6) . ?
C4 C16 1.469(6) . ?
C55 C56 1.375(7) . ?
C55 C58 1.502(6) . ?
C67 C66 1.363(7) . ?
C67 C69 1.498(7) . ?
C47 C49 1.501(6) . ?
C47 C46 1.386(6) . ?
C30 C29 1.379(6) . ?
C30 C31 1.495(6) . ?
C26 C32 1.511(6) . ?
C26 C27 1.393(7) . ?
C23 C34 1.460(5) . ?
C62 C61 1.362(7) . ?
C62 C64 1.509(6) . ?
C11 C14 1.513(6) . ?
C11 C10 1.394(6) . ?
C57 C56 1.377(6) . ?
C57 C59 1.497(7) . ?
C7 C8 1.395(7) . ?
C7 C12 1.491(8) . ?
C45 C46 1.374(7) . ?
C45 C48 1.501(7) . ?
B2 H2 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.392(6) . ?
C16 C17 1.381(7) . ?
C56 H56 0.9300 . ?
B1 H1 0.9800 . ?
C34 C35 1.386(6) . ?
C34 C39 1.388(6) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C61 H61 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.378(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.387(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C40 C41 1.363(7) . ?
C40 C43 1.487(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.378(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C65 C66 1.390(7) . ?
C65 C68 1.503(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(8) . ?
C66 H66 0.9300 . ?
C42 C44 1.496(8) . ?
C46 H46 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.377(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.363(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.365(9) . ?
C9 C13 1.525(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C28 C33 1.513(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.378(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C36 1.349(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.373(9) . ?
C36 H36 0.9300 . ?
C19 H19 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C5 Au1 C22 176.22(15) . . ?
N9 K002 C52 37.30(8) . . ?
N9 K002 C55 140.22(8) . . ?
N16 K002 N9 177.12(8) . . ?
N16 K002 C52 144.81(8) . . ?
N16 K002 C55 37.57(8) . . ?
N13 K002 N9 119.38(8) . . ?
N13 K002 N16 63.44(8) . . ?
N13 K002 N10 95.54(9) . . ?
N13 K002 N15 67.16(9) . . ?
N13 K002 N18 68.65(10) . . ?
N13 K002 N7 163.46(10) . . ?
N13 K002 C52 93.77(9) . . ?
N13 K002 C55 89.32(9) . . ?
N12 K002 N9 63.03(8) . . ?
N12 K002 N16 116.96(9) . . ?
N12 K002 N13 94.24(9) . . ?
N12 K002 N10 67.70(9) . . ?
N12 K002 N15 92.20(9) . . ?
N12 K002 N18 162.83(10) . . ?
N12 K002 N7 69.41(10) . . ?
N12 K002 C52 89.65(9) . . ?
N12 K002 C55 89.83(10) . . ?
N10 K002 N9 24.66(8) . . ?
N10 K002 N16 158.20(8) . . ?
N10 K002 N15 153.04(10) . . ?
N10 K002 N18 111.10(9) . . ?
N10 K002 N7 80.87(9) . . ?
N10 K002 C52 21.96(9) . . ?
N10 K002 C55 157.26(10) . . ?
N15 K002 N9 154.01(8) . . ?
N15 K002 N16 25.21(8) . . ?
N15 K002 C52 160.92(10) . . ?
N15 K002 C55 22.17(10) . . ?
N18 K002 N9 123.33(9) . . ?
N18 K002 N16 57.61(8) . . ?
N18 K002 N15 82.66(9) . . ?
N18 K002 N7 127.75(11) . . ?
N18 K002 C52 90.03(9) . . ?
N18 K002 C55 91.37(10) . . ?
N7 K002 N9 56.23(8) . . ?
N7 K002 N16 120.92(9) . . ?
N7 K002 N15 109.63(9) . . ?
N7 K002 C52 88.79(9) . . ?
N7 K002 C55 88.17(9) . . ?
C52 K002 C55 176.90(10) . . ?
N10 N9 K002 59.11(16) . . ?
N10 N9 B1 122.9(3) . . ?
C50 N9 K002 115.1(2) . . ?
C50 N9 N10 110.3(3) . . ?
C50 N9 B1 126.7(3) . . ?
B1 N9 K002 92.68(18) . . ?
N13 N14 B2 120.7(3) . . ?
C62 N14 N13 109.5(3) . . ?
C62 N14 B2 129.8(3) . . ?
N15 N16 K002 63.08(16) . . ?
N15 N16 B2 122.5(3) . . ?
C57 N16 K002 112.7(2) . . ?
C57 N16 N15 110.6(3) . . ?
C57 N16 B2 126.9(3) . . ?
B2 N16 K002 94.18(19) . . ?
N14 N13 K002 115.4(2) . . ?
C60 N13 K002 130.7(2) . . ?
C60 N13 N14 106.3(3) . . ?
N12 N11 B1 120.3(3) . . ?
C45 N11 N12 110.5(3) . . ?
C45 N11 B1 129.2(3) . . ?
N2 N1 C5 115.0(3) . . ?
N2 N1 C6 118.3(3) . . ?
C5 N1 C6 126.7(3) . . ?
N18 N17 B2 121.8(3) . . ?
C67 N17 N18 110.7(3) . . ?
C67 N17 B2 127.5(3) . . ?
N5 N4 C22 115.1(3) . . ?
N5 N4 C25 118.6(3) . . ?
C22 N4 C25 126.2(3) . . ?
N11 N12 K002 116.2(2) . . ?
C47 N12 K002 128.8(2) . . ?
C47 N12 N11 105.8(3) . . ?
N2 N3 C4 112.6(3) . . ?
N2 N3 C15 117.2(3) . . ?
C4 N3 C15 130.0(3) . . ?
N5 N6 C24 116.7(3) . . ?
N5 N6 C23 113.4(3) . . ?
C23 N6 C24 129.7(3) . . ?
N6 N5 N4 102.6(3) . . ?
N9 N10 K002 96.23(18) . . ?
C52 N10 K002 105.1(2) . . ?
C52 N10 N9 105.3(3) . . ?
N3 N2 N1 103.0(3) . . ?
N16 N15 K002 91.71(18) . . ?
C55 N15 K002 103.5(2) . . ?
C55 N15 N16 105.4(3) . . ?
N7 N8 B1 121.1(3) . . ?
C40 N8 N7 110.5(3) . . ?
C40 N8 B1 128.4(4) . . ?
N17 N18 K002 115.9(2) . . ?
C65 N18 K002 136.2(3) . . ?
C65 N18 N17 105.5(3) . . ?
N1 C5 Au1 122.9(2) . . ?
N1 C5 C4 102.4(3) . . ?
C4 C5 Au1 134.4(3) . . ?
N8 N7 K002 116.1(2) . . ?
C42 N7 K002 134.1(3) . . ?
C42 N7 N8 105.5(4) . . ?
N4 C22 Au1 122.2(2) . . ?
N4 C22 C23 102.7(3) . . ?
C23 C22 Au1 134.8(3) . . ?
N9 C50 C51 107.7(3) . . ?
N9 C50 C54 122.3(4) . . ?
C51 C50 C54 130.0(4) . . ?
N10 C52 K002 52.95(18) . . ?
N10 C52 C51 111.4(3) . . ?
N10 C52 C53 119.9(4) . . ?
C51 C52 K002 111.4(2) . . ?
C51 C52 C53 128.7(4) . . ?
C53 C52 K002 98.5(3) . . ?
C50 C51 C52 105.3(3) . . ?
C50 C51 H51 127.4 . . ?
C52 C51 H51 127.4 . . ?
N13 C60 C63 120.2(4) . . ?
N13 C60 C61 110.5(4) . . ?
C61 C60 C63 129.3(4) . . ?
C11 C6 N1 118.7(3) . . ?
C11 C6 C7 123.2(4) . . ?
C7 C6 N1 118.0(4) . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 N4 118.2(3) . . ?
C26 C25 N4 119.3(3) . . ?
C26 C25 C30 122.5(4) . . ?
N3 C4 C5 107.0(3) . . ?
N3 C4 C16 125.0(3) . . ?
C5 C4 C16 128.0(3) . . ?
N15 C55 K002 54.31(19) . . ?
N15 C55 C56 111.2(4) . . ?
N15 C55 C58 119.6(4) . . ?
C56 C55 K002 107.5(3) . . ?
C56 C55 C58 129.2(4) . . ?
C58 C55 K002 100.3(3) . . ?
N17 C67 C66 107.2(4) . . ?
N17 C67 C69 123.4(4) . . ?
C66 C67 C69 129.4(4) . . ?
N12 C47 C49 120.1(4) . . ?
N12 C47 C46 110.6(4) . . ?
C46 C47 C49 129.2(4) . . ?
C25 C30 C31 121.6(4) . . ?
C29 C30 C25 117.5(4) . . ?
C29 C30 C31 120.9(4) . . ?
C25 C26 C32 121.7(4) . . ?
C25 C26 C27 117.1(4) . . ?
C27 C26 C32 121.2(4) . . ?
N6 C23 C22 106.3(3) . . ?
N6 C23 C34 125.7(3) . . ?
C22 C23 C34 128.0(3) . . ?
N14 C62 C61 107.9(3) . . ?
N14 C62 C64 123.0(4) . . ?
C61 C62 C64 129.1(4) . . ?
C6 C11 C14 122.3(4) . . ?
C6 C11 C10 117.5(4) . . ?
C10 C11 C14 120.2(5) . . ?
N16 C57 C56 107.1(4) . . ?
N16 C57 C59 122.9(4) . . ?
C56 C57 C59 130.0(4) . . ?
C6 C7 C8 116.7(5) . . ?
C6 C7 C12 122.7(4) . . ?
C8 C7 C12 120.6(4) . . ?
N11 C45 C46 107.1(4) . . ?
N11 C45 C48 123.7(5) . . ?
C46 C45 C48 129.2(4) . . ?
N14 B2 N16 111.1(3) . . ?
N14 B2 N17 111.0(3) . . ?
N14 B2 H2 108.8 . . ?
N16 B2 H2 108.8 . . ?
N17 B2 N16 108.2(3) . . ?
N17 B2 H2 108.8 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C4 118.8(4) . . ?
C17 C16 C4 122.2(4) . . ?
C17 C16 C21 119.0(4) . . ?
C55 C56 C57 105.7(4) . . ?
C55 C56 H56 127.2 . . ?
C57 C56 H56 127.2 . . ?
N9 B1 H1 108.6 . . ?
N11 B1 N9 111.0(3) . . ?
N11 B1 N8 111.1(3) . . ?
N11 B1 H1 108.6 . . ?
N8 B1 N9 108.8(3) . . ?
N8 B1 H1 108.6 . . ?
C35 C34 C23 122.4(4) . . ?
C35 C34 C39 118.3(4) . . ?
C39 C34 C23 119.3(4) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C61 H61 127.1 . . ?
C62 C61 C60 105.9(4) . . ?
C62 C61 H61 127.1 . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C40 C41 106.9(4) . . ?
N8 C40 C43 123.2(5) . . ?
C41 C40 C43 129.8(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C41 H41 126.7 . . ?
C40 C41 C42 106.6(4) . . ?
C42 C41 H41 126.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N18 C65 C66 110.4(4) . . ?
N18 C65 C68 119.6(5) . . ?
C66 C65 C68 130.0(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C67 C66 C65 106.2(4) . . ?
C67 C66 H66 126.9 . . ?
C65 C66 H66 126.9 . . ?
N7 C42 C41 110.4(4) . . ?
N7 C42 C44 119.6(5) . . ?
C41 C42 C44 130.0(5) . . ?
C47 C46 H46 127.0 . . ?
C45 C46 C47 106.1(4) . . ?
C45 C46 H46 127.0 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H10 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.3(6) . . ?
C38 C39 H39 119.4 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(5) . . ?
C9 C8 H8 119.0 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(5) . . ?
C28 C27 H27 118.8 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C10 C9 C13 120.5(7) . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 C13 120.2(6) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C29 C28 C33 120.6(6) . . ?
C27 C28 C29 118.3(4) . . ?
C27 C28 C33 121.1(6) . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.3(6) . . ?
C37 C38 H38 120.3 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37 120.0 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(6) . . ?
C37 C36 H36 119.3 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 2.413

_platon_squeeze_details          
;
TITL dme-32_a.res in P-1
CELL   14.1732   15.6010   19.7007     76.64     73.14     89.37
SPGR P-1
# Solvent Accessible Volume =       878
# Electrons Found in S.A.V. =       145
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.814 0.618 0.418 !       2.33 eA-3
C102 0.784 0.494 0.440 !       2.19 eA-3
C103 0.909 0.582 0.423 !       2.17 eA-3
Q104 0.923 0.715 0.216 !       2.14 eA-3
Q105 0.374 0.138 0.318 !       2.04 eA-3
C106 0.844 0.466 0.445 !       2.04 eA-3
C107 0.560 0.627 0.112 !       1.99 eA-3
Q108 0.886 0.659 0.201 !       1.97 eA-3
C109 0.906 0.508 0.438 !       1.96 eA-3
C110 0.375 0.803 0.106 !       1.85 eA-3
C111 0.513 0.714 0.111 !       1.83 eA-3
C112 0.451 0.712 0.140 !       1.62 eA-3
C113 0.409 0.721 0.115 !       1.61 eA-3
Q114 0.921 0.641 0.237 !       1.38 eA-3
Q115 0.114 0.107 0.221 !       1.31 eA-3
Q116 0.711 0.264 0.218 !       1.25 eA-3
Q117 0.940 0.679 0.176 !       1.20 eA-3
C118 0.668 0.642 0.081 !       1.08 eA-3
Q119 0.503 0.841 0.217 !       0.71 eA-3
Q120 0.251 0.921 0.362 !       0.65 eA-3
Q121 0.890 0.500 0.180 !       0.62 eA-3
Q122 0.120 0.096 0.330 !       0.60 eA-3
Q123 0.171 0.247 0.314 !       0.60 eA-3
Q124 0.520 0.035 0.280 !       0.59 eA-3
Q125 0.201 0.169 0.198 !       0.59 eA-3
Q126 0.972 0.878 0.174 !       0.58 eA-3
Q127 0.503 0.924 0.370 !       0.57 eA-3
C128 0.874 0.743 0.415 !       0.57 eA-3
Q129 0.471 0.934 0.333 !       0.56 eA-3
Q130 0.418 0.095 0.108 !       0.56 eA-3
Q131 0.455 0.343 0.360 !       0.56 eA-3
Q132 0.263 0.295 0.264 !       0.55 eA-3
Q133 0.453 0.195 0.127 !       0.55 eA-3
Q134 0.280 0.143 0.194 !       0.54 eA-3
Q135 0.178 0.064 0.380 !       0.53 eA-3
Q136 0.815 0.550 0.228 !       0.53 eA-3
Q137 0.630 0.193 0.224 !       0.52 eA-3
Q138 0.459 0.191 0.369 !       0.52 eA-3
Q139 0.737 0.472 0.203 !       0.51 eA-3
Q140 0.154 0.728 0.347 !       0.51 eA-3
Q141 0.796 0.904 0.191 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 403 74 ' '
2 0.469 0.716 0.106 239 36 ' '
3 0.531 0.284 0.894 239 36 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dme-21
_database_code_depnum_ccdc_archive 'CCDC 1847130'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Au N6, 2(C15 H22 B K0.5 N6)'
_chemical_formula_sum            'C66 H82 Au B2 K N18'
_chemical_formula_weight         1385.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H16 N5 Au'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7835(3)
_cell_length_b                   15.7197(3)
_cell_length_c                   16.7848(4)
_cell_angle_alpha                82.050(2)
_cell_angle_beta                 83.870(2)
_cell_angle_gamma                87.964(2)
_cell_volume                     3840.23(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3200
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            138342
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.808
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00   14.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   65.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   31.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00   14.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -86.00   23.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00   23.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   52.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega  -83.00   18.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega  -56.00   -4.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  108.0000  131.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   52.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   52.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega  -13.00   86.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -34.00    0.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   52.00   1.0000   22.6650
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -30.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0226590000
_diffrn_orient_matrix_UB_12      0.0398492000
_diffrn_orient_matrix_UB_13      0.0045041000
_diffrn_orient_matrix_UB_21      0.0073062000
_diffrn_orient_matrix_UB_22      -0.0056181000
_diffrn_orient_matrix_UB_23      0.0415026000
_diffrn_orient_matrix_UB_31      0.0419855000
_diffrn_orient_matrix_UB_32      0.0213793000
_diffrn_orient_matrix_UB_33      -0.0098665000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13247
_reflns_number_total             20309
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         20309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+2.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
; 
 
PLATON/SQUEEZE estimated the solvent-accessible region void
to occupy 569.4 Å³ and contain 84 electrons.

The electron density was modeled as 2 THF molecules (1 
THF per asymmetric unit) which accounts
for 80 electrons. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C13(H13), C37(H37), C019(H019), C52(H52), C62(H62),
 C31(H31), C47(H47), C22(H22), C24(H24), C5(H5), C29(H29), C23(H23), C7(H7),
 C6(H6), C42(H42), C26(H26), C57(H57), C25(H25)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C40(H40A,H40B,
 H40C), C16(H16A,H16B,H16C), C64(H64A,H64B,H64C), C15(H15A,H15B,H15C), C39(H39A,
 H39B,H39C), C54(H54A,H54B,H54C), C33(H33A,H33B,H33C), C55(H55A,H55B,H55C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C35(H35A,H35B,H35C), C65(H65A,H65B,
 H65C), C44(H44A,H44B,H44C), C34(H34A,H34B,H34C), C60(H60A,H60B,H60C), C59(H59A,
 H59B,H59C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.65328(2) 0.30084(2) 0.55052(2) 0.05101(5) Uani 1 1 d . . . . .
N1 N 0.67227(17) 0.24410(17) 0.72787(16) 0.0503(6) Uani 1 1 d . . . . .
N3 N 0.7417(2) 0.33766(19) 0.77152(17) 0.0591(7) Uani 1 1 d . . . . .
N2 N 0.7029(2) 0.2631(2) 0.79513(17) 0.0611(7) Uani 1 1 d . . . . .
N6 N 0.6112(2) 0.2918(2) 0.30929(17) 0.0618(7) Uani 1 1 d . . . . .
N4 N 0.53266(19) 0.28280(19) 0.41979(17) 0.0560(7) Uani 1 1 d . . . . .
C1 C 0.6909(2) 0.3047(2) 0.66205(19) 0.0477(7) Uani 1 1 d . . . . .
N8 N 0.75080(19) 0.53732(19) 0.96364(18) 0.0603(7) Uani 1 1 d . . . . .
N12 N 0.7211(2) 0.38337(19) 1.03023(17) 0.0612(7) Uani 1 1 d . . . . .
N5 N 0.5270(2) 0.2780(2) 0.34213(18) 0.0648(8) Uani 1 1 d . . . . .
N10 N 0.6967(2) 0.5078(2) 1.11314(19) 0.0675(8) Uani 1 1 d . . . . .
N7 N 0.6710(2) 0.5724(2) 0.9387(2) 0.0725(9) Uani 1 1 d . . . . .
C2 C 0.7367(2) 0.3658(2) 0.69229(19) 0.0502(7) Uani 1 1 d . . . . .
C9 C 0.6310(2) 0.1612(2) 0.73245(19) 0.0505(7) Uani 1 1 d . . . . .
N13 N 0.9966(2) 0.1195(2) 0.6007(2) 0.0779(10) Uani 1 1 d . . . . .
N11 N 0.6391(2) 0.3719(2) 1.0034(2) 0.0740(9) Uani 1 1 d . . . . .
C18 C 0.6177(2) 0.2974(2) 0.43822(19) 0.0511(8) Uani 1 1 d . . . . .
N14 N 1.0152(2) 0.1023(2) 0.6786(3) 0.0834(11) Uani 1 1 d . . . . .
C3 C 0.7774(2) 0.4457(2) 0.6499(2) 0.0570(8) Uani 1 1 d . . . . .
C27 C 0.4507(2) 0.2721(2) 0.4759(2) 0.0595(9) Uani 1 1 d . . . . .
C10 C 0.5377(2) 0.1571(2) 0.7331(2) 0.0592(9) Uani 1 1 d . . . . .
N9 N 0.6057(2) 0.4962(2) 1.1305(2) 0.0844(10) Uani 1 1 d . . . . .
C19 C 0.6692(2) 0.3038(2) 0.3638(2) 0.0553(8) Uani 1 1 d . . . . .
N16 N 1.1369(2) -0.0174(3) 0.6679(3) 0.0916(12) Uani 1 1 d . . . . .
C21 C 0.7665(2) 0.3223(2) 0.3419(2) 0.0616(9) Uani 1 1 d . . . . .
C14 C 0.6878(2) 0.0896(2) 0.7361(2) 0.0614(9) Uani 1 1 d . . . . .
C12 C 0.5543(3) 0.0025(3) 0.7431(3) 0.0733(11) Uani 1 1 d . . . . .
N15 N 1.1421(2) -0.0288(3) 0.5885(3) 0.0975(12) Uani 1 1 d . . . . .
C38 C 0.8216(3) 0.5704(3) 0.9125(2) 0.0671(10) Uani 1 1 d . . . . .
C11 C 0.5018(2) 0.0763(3) 0.7382(3) 0.0735(11) Uani 1 1 d . . . . .
H11 H 0.4392 0.0718 0.7383 0.088 Uiso 1 1 calc R . . . .
C4 C 0.8276(3) 0.4452(3) 0.5761(3) 0.0750(11) Uani 1 1 d . . . . .
H4 H 0.8361 0.3944 0.5534 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4022(3) 0.3445(3) 0.4933(3) 0.0804(12) Uani 1 1 d . . . . .
C20 C 0.6316(3) 0.2912(3) 0.2219(2) 0.0816(12) Uani 1 1 d . . . . .
H20A H 0.6614 0.2378 0.2121 0.122 Uiso 1 1 calc GR . . . .
H20B H 0.6707 0.3380 0.1998 0.122 Uiso 1 1 calc GR . . . .
H20C H 0.5760 0.2975 0.1967 0.122 Uiso 1 1 calc GR . . . .
C36 C 0.6941(3) 0.6277(3) 0.8732(3) 0.0740(11) Uani 1 1 d . . . . .
C32 C 0.4259(3) 0.1911(3) 0.5108(3) 0.0759(11) Uani 1 1 d . . . . .
C13 C 0.6474(3) 0.0105(2) 0.7415(3) 0.0736(11) Uani 1 1 d . . . . .
H13 H 0.6841 -0.0389 0.7441 0.088 Uiso 1 1 calc R . . . .
C63 C 0.9701(3) 0.2016(3) 0.5897(3) 0.0788(12) Uani 1 1 d . . . . .
C61 C 1.0001(3) 0.1748(4) 0.7158(3) 0.0922(14) Uani 1 1 d . . . . .
C46 C 0.6335(3) 0.2878(3) 1.0011(3) 0.0856(13) Uani 1 1 d . . . . .
C17 C 0.4766(3) 0.2359(3) 0.7305(3) 0.0842(13) Uani 1 1 d . . . . .
H17A H 0.4913 0.2702 0.7703 0.126 Uiso 1 1 calc GR . . . .
H17B H 0.4143 0.2190 0.7418 0.126 Uiso 1 1 calc GR . . . .
H17C H 0.4854 0.2689 0.6778 0.126 Uiso 1 1 calc GR . . . .
C37 C 0.7877(3) 0.6286(3) 0.8551(3) 0.0752(11) Uani 1 1 d . . . . .
H37 H 0.8205 0.6620 0.8124 0.090 Uiso 1 1 calc R . . . .
C53 C 1.2279(3) -0.0506(3) 0.5676(3) 0.0849(13) Uani 1 1 d . . . . .
C019 C 0.7640(3) 0.5227(3) 0.6809(3) 0.0814(12) Uani 1 1 d . . . . .
H019 H 0.7295 0.5244 0.7303 0.098 Uiso 1 1 calc R . . . .
C8 C 0.7858(3) 0.3761(3) 0.8324(2) 0.0880(14) Uani 1 1 d . . . . .
H8A H 0.7447 0.4171 0.8553 0.132 Uiso 1 1 calc GR . . . .
H8B H 0.8400 0.4045 0.8071 0.132 Uiso 1 1 calc GR . . . .
H8C H 0.8014 0.3318 0.8743 0.132 Uiso 1 1 calc GR . . . .
C52 C 1.2782(3) -0.0540(3) 0.6329(3) 0.0926(15) Uani 1 1 d . . . . .
H52 H 1.3398 -0.0678 0.6337 0.111 Uiso 1 1 calc R . . . .
C48 C 0.7662(3) 0.3071(3) 1.0443(2) 0.0757(11) Uani 1 1 d . . . . .
N18 N 0.9698(3) -0.0553(3) 0.7141(4) 0.129(2) Uani 1 1 d . . . . .
C40 C 0.9189(3) 0.5446(4) 0.9222(3) 0.1089(18) Uani 1 1 d . . . . .
H40A H 0.9361 0.5634 0.9704 0.163 Uiso 1 1 calc GR . . . .
H40B H 0.9572 0.5708 0.8762 0.163 Uiso 1 1 calc GR . . . .
H40C H 0.9256 0.4833 0.9262 0.163 Uiso 1 1 calc GR . . . .
C16 C 0.5129(3) -0.0855(3) 0.7527(4) 0.1100(18) Uani 1 1 d . . . . .
H16A H 0.5095 -0.1104 0.8085 0.165 Uiso 1 1 calc GR . . . .
H16B H 0.5502 -0.1217 0.7204 0.165 Uiso 1 1 calc GR . . . .
H16C H 0.4529 -0.0803 0.7354 0.165 Uiso 1 1 calc GR . . . .
C62 C 0.9714(3) 0.2374(3) 0.6600(3) 0.0870(13) Uani 1 1 d . . . . .
H62 H 0.9556 0.2938 0.6676 0.104 Uiso 1 1 calc R . . . .
C64 C 0.9422(4) 0.2400(3) 0.5095(3) 0.1065(17) Uani 1 1 d . . . . .
H64A H 0.9613 0.2025 0.4701 0.160 Uiso 1 1 calc GR . . . .
H64B H 0.9702 0.2948 0.4935 0.160 Uiso 1 1 calc GR . . . .
H64C H 0.8772 0.2474 0.5133 0.160 Uiso 1 1 calc GR . . . .
C31 C 0.3477(3) 0.1832(4) 0.5649(3) 0.0939(14) Uani 1 1 d . . . . .
H31 H 0.3291 0.1285 0.5880 0.113 Uiso 1 1 calc R . . . .
C43 C 0.5804(4) 0.5358(3) 1.1944(3) 0.0904(14) Uani 1 1 d . . . . .
C15 C 0.7893(2) 0.0949(3) 0.7348(3) 0.0936(15) Uani 1 1 d . . . . .
H15A H 0.8116 0.1388 0.6924 0.140 Uiso 1 1 calc GR . . . .
H15B H 0.8172 0.0406 0.7254 0.140 Uiso 1 1 calc GR . . . .
H15C H 0.8038 0.1088 0.7858 0.140 Uiso 1 1 calc GR . . . .
C51 C 1.2197(3) -0.0330(3) 0.6960(3) 0.0910(14) Uani 1 1 d . . . . .
C47 C 0.7108(4) 0.2463(3) 1.0264(3) 0.0953(15) Uani 1 1 d . . . . .
H47 H 0.7231 0.1876 1.0305 0.114 Uiso 1 1 calc R . . . .
B1 B 0.7530(3) 0.4724(3) 1.0413(2) 0.0608(10) Uani 1 1 d . . . . .
H1 H 0.8163 0.4661 1.0539 0.073 Uiso 1 1 calc R . . . .
C22 C 0.8281(3) 0.2624(3) 0.3167(3) 0.0938(14) Uani 1 1 d . . . . .
H22 H 0.8086 0.2078 0.3123 0.113 Uiso 1 1 calc R . . . .
C30 C 0.2979(3) 0.2517(5) 0.5850(3) 0.0998(16) Uani 1 1 d . . . . .
C24 C 0.9489(4) 0.3585(6) 0.3032(3) 0.118(2) Uani 1 1 d . . . . .
H24 H 1.0095 0.3717 0.2871 0.141 Uiso 1 1 calc R . . . .
C5 C 0.8653(3) 0.5206(4) 0.5355(3) 0.1022(16) Uani 1 1 d . . . . .
H5 H 0.9004 0.5198 0.4862 0.123 Uiso 1 1 calc R . . . .
C39 C 0.6220(4) 0.6799(3) 0.8313(3) 0.1137(18) Uani 1 1 d . . . . .
H39A H 0.5631 0.6616 0.8561 0.171 Uiso 1 1 calc GR . . . .
H39B H 0.6280 0.6720 0.7753 0.171 Uiso 1 1 calc GR . . . .
H39C H 0.6288 0.7395 0.8357 0.171 Uiso 1 1 calc GR . . . .
C29 C 0.3252(3) 0.3314(4) 0.5507(4) 0.1040(18) Uani 1 1 d . . . . .
H29 H 0.2919 0.3791 0.5656 0.125 Uiso 1 1 calc R . . . .
C54 C 1.2566(3) -0.0678(4) 0.4839(4) 0.1120(18) Uani 1 1 d . . . . .
H54A H 1.2058 -0.0586 0.4524 0.168 Uiso 1 1 calc GR . . . .
H54B H 1.2783 -0.1262 0.4849 0.168 Uiso 1 1 calc GR . . . .
H54C H 1.3045 -0.0296 0.4602 0.168 Uiso 1 1 calc GR . . . .
C23 C 0.9197(4) 0.2817(5) 0.2976(4) 0.1138(19) Uani 1 1 d . . . . .
H23 H 0.9606 0.2399 0.2807 0.137 Uiso 1 1 calc R . . . .
C7 C 0.8013(4) 0.5967(3) 0.6393(4) 0.1084(17) Uani 1 1 d . . . . .
H7 H 0.7918 0.6479 0.6611 0.130 Uiso 1 1 calc R . . . .
C33 C 0.4288(4) 0.4322(4) 0.4521(5) 0.135(2) Uani 1 1 d . . . . .
H33A H 0.4928 0.4391 0.4535 0.202 Uiso 1 1 calc GR . . . .
H33B H 0.3954 0.4750 0.4794 0.202 Uiso 1 1 calc GR . . . .
H33C H 0.4153 0.4384 0.3968 0.202 Uiso 1 1 calc GR . . . .
C6 C 0.8514(4) 0.5962(3) 0.5673(4) 0.1086(18) Uani 1 1 d . . . . .
H6 H 0.8762 0.6467 0.5396 0.130 Uiso 1 1 calc R . . . .
C42 C 0.6522(4) 0.5719(5) 1.2179(3) 0.123(2) Uani 1 1 d . . . . .
H42 H 0.6519 0.6033 1.2610 0.148 Uiso 1 1 calc R . . . .
C55 C 1.2358(4) -0.0285(5) 0.7810(4) 0.138(2) Uani 1 1 d . . . . .
H55A H 1.2240 0.0291 0.7930 0.207 Uiso 1 1 calc GR . . . .
H55B H 1.2979 -0.0446 0.7885 0.207 Uiso 1 1 calc GR . . . .
H55C H 1.1960 -0.0671 0.8166 0.207 Uiso 1 1 calc GR . . . .
C49 C 0.8581(4) 0.2965(4) 1.0726(4) 0.1180(19) Uani 1 1 d . . . . .
H49A H 0.9008 0.3292 1.0342 0.177 Uiso 1 1 calc GR . . . .
H49B H 0.8762 0.2369 1.0776 0.177 Uiso 1 1 calc GR . . . .
H49C H 0.8569 0.3165 1.1242 0.177 Uiso 1 1 calc GR . . . .
C50 C 0.5507(4) 0.2527(4) 0.9742(4) 0.126(2) Uani 1 1 d . . . . .
H50A H 0.5230 0.2118 1.0169 0.190 Uiso 1 1 calc GR . . . .
H50B H 0.5679 0.2250 0.9272 0.190 Uiso 1 1 calc GR . . . .
H50C H 0.5081 0.2988 0.9613 0.190 Uiso 1 1 calc GR . . . .
N17 N 0.9370(4) -0.0717(3) 0.6474(5) 0.132(2) Uani 1 1 d . . . . .
C41 C 0.7256(3) 0.5536(4) 1.1664(3) 0.1086(18) Uani 1 1 d . . . . .
C26 C 0.7998(4) 0.3999(4) 0.3515(4) 0.126(2) Uani 1 1 d . . . . .
H26 H 0.7606 0.4413 0.3713 0.152 Uiso 1 1 calc R . . . .
C35 C 0.4801(4) 0.1128(3) 0.4934(4) 0.121(2) Uani 1 1 d . . . . .
H35A H 0.4743 0.1027 0.4391 0.181 Uiso 1 1 calc GR . . . .
H35B H 0.4581 0.0643 0.5306 0.181 Uiso 1 1 calc GR . . . .
H35C H 0.5429 0.1211 0.4994 0.181 Uiso 1 1 calc GR . . . .
C57 C 0.8627(6) -0.1485(5) 0.7505(9) 0.224(8) Uani 1 1 d . . . . .
H57 H 0.8221 -0.1870 0.7811 0.269 Uiso 1 1 calc R . . . .
C65 C 1.0141(4) 0.1760(5) 0.8025(4) 0.147(3) Uani 1 1 d . . . . .
H65A H 0.9749 0.1352 0.8361 0.220 Uiso 1 1 calc GR . . . .
H65B H 1.0001 0.2324 0.8166 0.220 Uiso 1 1 calc GR . . . .
H65C H 1.0763 0.1610 0.8104 0.220 Uiso 1 1 calc GR . . . .
C56 C 0.9272(6) -0.1048(6) 0.7794(8) 0.202(6) Uani 1 1 d . . . . .
C44 C 0.4817(4) 0.5368(4) 1.2277(4) 0.147(3) Uani 1 1 d . . . . .
H44A H 0.4512 0.5859 1.2011 0.220 Uiso 1 1 calc GR . . . .
H44B H 0.4772 0.5399 1.2848 0.220 Uiso 1 1 calc GR . . . .
H44C H 0.4537 0.4853 1.2186 0.220 Uiso 1 1 calc GR . . . .
C34 C 0.2135(4) 0.2423(6) 0.6461(4) 0.160(3) Uani 1 1 d . . . . .
H34A H 0.1682 0.2116 0.6253 0.240 Uiso 1 1 calc GR . . . .
H34B H 0.1899 0.2982 0.6552 0.240 Uiso 1 1 calc GR . . . .
H34C H 0.2294 0.2111 0.6961 0.240 Uiso 1 1 calc GR . . . .
C25 C 0.8920(5) 0.4177(5) 0.3319(5) 0.155(3) Uani 1 1 d . . . . .
H25 H 0.9138 0.4707 0.3388 0.186 Uiso 1 1 calc R . . . .
B2 B 1.0462(4) 0.0107(4) 0.7147(4) 0.107(2) Uani 1 1 d . . . . .
H2 H 1.0573 0.0123 0.7710 0.129 Uiso 1 1 calc R . . . .
C58 C 0.8685(5) -0.1253(4) 0.6669(8) 0.173(5) Uani 1 1 d . . . . .
C60 C 0.9516(7) -0.1047(8) 0.8641(7) 0.282(9) Uani 1 1 d . . . . .
H60A H 1.0156 -0.1164 0.8655 0.423 Uiso 1 1 calc GR . . . .
H60B H 0.9180 -0.1481 0.9000 0.423 Uiso 1 1 calc GR . . . .
H60C H 0.9367 -0.0495 0.8808 0.423 Uiso 1 1 calc GR . . . .
C59 C 0.8149(6) -0.1545(5) 0.6073(8) 0.242(7) Uani 1 1 d . . . . .
H59A H 0.7916 -0.1056 0.5742 0.362 Uiso 1 1 calc GR . . . .
H59B H 0.7651 -0.1880 0.6350 0.362 Uiso 1 1 calc GR . . . .
H59C H 0.8529 -0.1890 0.5738 0.362 Uiso 1 1 calc GR . . . .
C45 C 0.8228(4) 0.5777(7) 1.1616(6) 0.219(5) Uani 1 1 d . . . . .
H45A H 0.8610 0.5271 1.1600 0.329 Uiso 1 1 calc GR . . . .
H45B H 0.8325 0.6041 1.2082 0.329 Uiso 1 1 calc GR . . . .
H45C H 0.8377 0.6174 1.1136 0.329 Uiso 1 1 calc GR . . . .
K1 K 0.5000 0.5000 1.0000 0.0941(5) Uani 1 2 d S T P . .
K2 K 1.0000 0.0000 0.5000 0.1023(5) Uani 1 2 d S T P . .


_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 C1 2.018(3) . ?
Au1 C18 2.018(3) . ?
N1 N2 1.335(4) . ?
N1 C1 1.367(4) . ?
N1 C9 1.448(4) . ?
N3 N2 1.316(4) . ?
N3 C2 1.351(4) . ?
N3 C8 1.474(5) . ?
N6 N5 1.320(4) . ?
N6 C19 1.354(4) . ?
N6 C20 1.466(5) . ?
N4 N5 1.328(4) . ?
N4 C18 1.362(4) . ?
N4 C27 1.453(4) . ?
C1 C2 1.375(4) . ?
N8 N7 1.366(4) . ?
N8 C38 1.351(4) . ?
N8 B1 1.543(5) . ?
N12 N11 1.364(4) . ?
N12 C48 1.355(5) . ?
N12 B1 1.534(5) . ?
N10 N9 1.359(4) . ?
N10 B1 1.547(5) . ?
N10 C41 1.335(6) . ?
N7 C36 1.326(5) . ?
N7 K1 2.841(3) . ?
C2 C3 1.470(5) . ?
C9 C10 1.383(4) . ?
C9 C14 1.377(5) . ?
N13 N14 1.353(5) . ?
N13 C63 1.329(5) . ?
N13 K2 2.692(4) . ?
N11 C46 1.333(5) . ?
N11 K1 2.826(3) . ?
C18 C19 1.384(5) . ?
N14 C61 1.373(6) . ?
N14 B2 1.557(7) . ?
C3 C4 1.375(5) . ?
C3 C019 1.383(5) . ?
C27 C28 1.373(5) . ?
C27 C32 1.372(5) . ?
C10 C11 1.381(5) . ?
C10 C17 1.506(5) . ?
N9 C43 1.328(6) . ?
N9 K1 2.816(4) . ?
C19 C21 1.476(5) . ?
N16 N15 1.361(6) . ?
N16 C51 1.361(6) . ?
N16 B2 1.561(6) . ?
C21 C22 1.364(6) . ?
C21 C26 1.367(6) . ?
C14 C13 1.387(5) . ?
C14 C15 1.504(5) . ?
C12 C11 1.370(5) . ?
C12 C13 1.384(5) . ?
C12 C16 1.514(6) . ?
N15 C53 1.325(5) . ?
N15 K2 2.691(4) . ?
C38 C37 1.359(5) . ?
C38 C40 1.499(6) . ?
C4 C5 1.386(6) . ?
C28 C29 1.412(7) . ?
C28 C33 1.499(7) . ?
C36 C37 1.384(6) . ?
C36 C39 1.497(6) . ?
C32 C31 1.390(6) . ?
C32 C35 1.490(6) . ?
C63 C62 1.378(7) . ?
C63 C64 1.490(7) . ?
C61 C62 1.351(7) . ?
C61 C65 1.494(8) . ?
C46 C47 1.373(7) . ?
C46 C50 1.497(7) . ?
C53 C52 1.383(7) . ?
C53 C54 1.481(7) . ?
C019 C7 1.371(6) . ?
C52 C51 1.364(7) . ?
C48 C47 1.365(7) . ?
C48 C49 1.483(7) . ?
N18 N17 1.327(8) . ?
N18 C56 1.362(9) . ?
N18 B2 1.563(9) . ?
C31 C30 1.345(7) . ?
C43 C42 1.341(7) . ?
C43 C44 1.507(7) . ?
C51 C55 1.483(8) . ?
C22 C23 1.392(7) . ?
C30 C29 1.360(8) . ?
C30 C34 1.525(7) . ?
C24 C23 1.316(8) . ?
C24 C25 1.336(9) . ?
C5 C6 1.369(7) . ?
C7 C6 1.349(7) . ?
C42 C41 1.361(7) . ?
N17 C58 1.324(8) . ?
N17 K2 2.659(7) . ?
C41 C45 1.490(8) . ?
C26 C25 1.396(8) . ?
C57 C56 1.361(18) . ?
C57 C58 1.395(17) . ?
C56 C60 1.504(18) . ?
C58 C59 1.470(16) . ?
K1 N7 2.841(3) 2_667 ?
K1 N11 2.826(3) 2_667 ?
K1 N9 2.816(4) 2_667 ?
K2 N13 2.692(4) 2_756 ?
K2 N15 2.691(4) 2_756 ?
K2 N17 2.659(7) 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
C18 Au1 C1 179.07(13) . . ?
N2 N1 C1 113.8(3) . . ?
N2 N1 C9 117.0(3) . . ?
C1 N1 C9 129.0(3) . . ?
N2 N3 C2 112.8(3) . . ?
N2 N3 C8 117.1(3) . . ?
C2 N3 C8 130.0(3) . . ?
N3 N2 N1 103.3(3) . . ?
N5 N6 C19 113.1(3) . . ?
N5 N6 C20 118.6(3) . . ?
C19 N6 C20 128.2(3) . . ?
N5 N4 C18 114.6(3) . . ?
N5 N4 C27 118.8(3) . . ?
C18 N4 C27 126.6(3) . . ?
N1 C1 Au1 125.7(2) . . ?
N1 C1 C2 103.2(3) . . ?
C2 C1 Au1 131.1(2) . . ?
N7 N8 B1 121.8(3) . . ?
C38 N8 N7 109.8(3) . . ?
C38 N8 B1 128.4(3) . . ?
N11 N12 B1 122.1(3) . . ?
C48 N12 N11 110.4(3) . . ?
C48 N12 B1 127.5(4) . . ?
N6 N5 N4 102.9(3) . . ?
N9 N10 B1 122.8(3) . . ?
C41 N10 N9 109.1(4) . . ?
C41 N10 B1 128.1(4) . . ?
N8 N7 K1 121.9(2) . . ?
C36 N7 N8 105.9(3) . . ?
C36 N7 K1 130.5(3) . . ?
N3 C2 C1 106.9(3) . . ?
N3 C2 C3 123.9(3) . . ?
C1 C2 C3 129.2(3) . . ?
C10 C9 N1 119.2(3) . . ?
C14 C9 N1 117.6(3) . . ?
C14 C9 C10 123.1(3) . . ?
N14 N13 K2 123.8(3) . . ?
C63 N13 N14 106.2(4) . . ?
C63 N13 K2 129.7(3) . . ?
N12 N11 K1 122.4(2) . . ?
C46 N11 N12 106.1(4) . . ?
C46 N11 K1 129.4(3) . . ?
N4 C18 Au1 125.5(2) . . ?
N4 C18 C19 103.0(3) . . ?
C19 C18 Au1 131.4(3) . . ?
N13 N14 C61 109.8(4) . . ?
N13 N14 B2 121.1(5) . . ?
C61 N14 B2 129.1(5) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C019 118.6(4) . . ?
C019 C3 C2 121.7(3) . . ?
C28 C27 N4 118.1(4) . . ?
C32 C27 N4 119.3(3) . . ?
C32 C27 C28 122.6(4) . . ?
C9 C10 C17 122.3(3) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 C17 120.8(3) . . ?
N10 N9 K1 117.8(2) . . ?
C43 N9 N10 106.3(4) . . ?
C43 N9 K1 123.0(3) . . ?
N6 C19 C18 106.3(3) . . ?
N6 C19 C21 123.5(3) . . ?
C18 C19 C21 130.2(3) . . ?
N15 N16 B2 121.9(4) . . ?
C51 N16 N15 110.1(4) . . ?
C51 N16 B2 128.0(5) . . ?
C22 C21 C19 122.5(4) . . ?
C22 C21 C26 116.9(4) . . ?
C26 C21 C19 120.4(4) . . ?
C9 C14 C13 117.1(3) . . ?
C9 C14 C15 122.7(3) . . ?
C13 C14 C15 120.2(3) . . ?
C11 C12 C13 117.8(4) . . ?
C11 C12 C16 121.9(4) . . ?
C13 C12 C16 120.3(4) . . ?
N16 N15 K2 122.9(2) . . ?
C53 N15 N16 106.3(4) . . ?
C53 N15 K2 130.7(4) . . ?
N8 C38 C37 107.8(3) . . ?
N8 C38 C40 123.3(4) . . ?
C37 C38 C40 128.9(4) . . ?
C12 C11 C10 122.9(3) . . ?
C3 C4 C5 119.8(4) . . ?
C27 C28 C29 116.2(4) . . ?
C27 C28 C33 121.5(4) . . ?
C29 C28 C33 122.2(5) . . ?
N7 C36 C37 110.7(3) . . ?
N7 C36 C39 119.9(4) . . ?
C37 C36 C39 129.3(4) . . ?
C27 C32 C31 117.8(4) . . ?
C27 C32 C35 122.4(4) . . ?
C31 C32 C35 119.7(4) . . ?
C12 C13 C14 122.2(4) . . ?
N13 C63 C62 110.5(5) . . ?
N13 C63 C64 119.4(5) . . ?
C62 C63 C64 130.2(4) . . ?
N14 C61 C65 122.5(6) . . ?
C62 C61 N14 106.9(5) . . ?
C62 C61 C65 130.7(6) . . ?
N11 C46 C47 109.7(4) . . ?
N11 C46 C50 120.1(5) . . ?
C47 C46 C50 130.2(5) . . ?
C38 C37 C36 105.7(3) . . ?
N15 C53 C52 110.2(5) . . ?
N15 C53 C54 120.0(5) . . ?
C52 C53 C54 129.7(4) . . ?
C7 C019 C3 120.6(4) . . ?
C51 C52 C53 106.6(4) . . ?
N12 C48 C47 106.2(4) . . ?
N12 C48 C49 124.6(4) . . ?
C47 C48 C49 129.2(5) . . ?
N17 N18 C56 109.4(9) . . ?
N17 N18 B2 123.7(5) . . ?
C56 N18 B2 126.8(10) . . ?
C61 C62 C63 106.7(5) . . ?
C30 C31 C32 122.3(5) . . ?
N9 C43 C42 110.4(4) . . ?
N9 C43 C44 119.5(6) . . ?
C42 C43 C44 130.1(5) . . ?
N16 C51 C52 106.8(5) . . ?
N16 C51 C55 123.2(5) . . ?
C52 C51 C55 130.0(5) . . ?
C48 C47 C46 107.5(4) . . ?
N8 B1 N10 110.3(3) . . ?
N12 B1 N8 112.2(3) . . ?
N12 B1 N10 111.5(3) . . ?
C21 C22 C23 121.0(5) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 C34 121.8(6) . . ?
C29 C30 C34 119.7(6) . . ?
C23 C24 C25 120.4(6) . . ?
C6 C5 C4 120.7(5) . . ?
C30 C29 C28 122.4(5) . . ?
C24 C23 C22 120.6(6) . . ?
C6 C7 C019 121.0(5) . . ?
C7 C6 C5 119.4(5) . . ?
C43 C42 C41 106.6(5) . . ?
N18 N17 K2 123.2(4) . . ?
C58 N17 N18 109.6(9) . . ?
C58 N17 K2 127.2(8) . . ?
N10 C41 C42 107.6(5) . . ?
N10 C41 C45 121.2(5) . . ?
C42 C41 C45 131.2(6) . . ?
C21 C26 C25 120.9(6) . . ?
C56 C57 C58 107.8(8) . . ?
N18 C56 C60 122.9(12) . . ?
C57 C56 N18 106.1(12) . . ?
C57 C56 C60 131.0(9) . . ?
C24 C25 C26 119.9(6) . . ?
N14 B2 N16 110.9(4) . . ?
N14 B2 N18 110.5(4) . . ?
N16 B2 N18 110.9(5) . . ?
N17 C58 C57 106.8(11) . . ?
N17 C58 C59 123.7(11) . . ?
C57 C58 C59 129.5(8) . . ?
N7 K1 N7 180.0 . 2_667 ?
N11 K1 N7 69.32(9) . . ?
N11 K1 N7 110.68(9) . 2_667 ?
N11 K1 N7 69.32(9) 2_667 2_667 ?
N11 K1 N7 110.68(9) 2_667 . ?
N11 K1 N11 180.0 2_667 . ?
N9 K1 N7 107.91(10) . 2_667 ?
N9 K1 N7 72.09(10) 2_667 2_667 ?
N9 K1 N7 72.09(10) . . ?
N9 K1 N7 107.91(10) 2_667 . ?
N9 K1 N11 113.88(10) 2_667 . ?
N9 K1 N11 66.12(10) 2_667 2_667 ?
N9 K1 N11 113.88(10) . 2_667 ?
N9 K1 N11 66.12(10) . . ?
N9 K1 N9 180.0 . 2_667 ?
N13 K2 N13 180.00(18) 2_756 . ?
N15 K2 N13 71.05(12) 2_756 2_756 ?
N15 K2 N13 108.95(12) 2_756 . ?
N15 K2 N13 108.95(12) . 2_756 ?
N15 K2 N13 71.05(12) . . ?
N15 K2 N15 180.0 . 2_756 ?
N17 K2 N13 71.69(14) . . ?
N17 K2 N13 108.31(14) 2_756 . ?
N17 K2 N13 108.31(14) . 2_756 ?
N17 K2 N13 71.69(14) 2_756 2_756 ?
N17 K2 N15 72.26(16) . . ?
N17 K2 N15 107.74(16) 2_756 . ?
N17 K2 N15 72.26(16) 2_756 2_756 ?
N17 K2 N15 107.74(16) . 2_756 ?
N17 K2 N17 180.0 2_756 . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.386
2 0 0 2.772
-1 1 0 1.926
0 1 0 1.308
1 1 0 1.886
-1 2 0 2.987
0 2 0 2.617
1 2 0 2.936
-1 -1 1 2.421
0 -1 1 1.914
1 -1 1 2.305
-1 0 1 1.946
0 0 1 1.231
1 0 1 1.757
2 0 1 2.915
-1 1 1 2.267
0 1 1 1.671
1 1 1 2.070
0 2 1 2.738
0 -1 2 2.942
-1 0 2 2.949
0 0 2 2.463
1 0 2 2.700
0 1 2 2.628
1 1 2 2.837

_platon_squeeze_details          
;
TITL dme-21_a.res in P-1
CELL   14.7835   15.7197   16.7848     82.05     83.87     87.96
SPGR P-1
# Solvent Accessible Volume =       569
# Electrons Found in S.A.V. =        89
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.328 0.691 0.437 !       1.56 eA-3
Q102 0.331 0.683 0.467 !       1.53 eA-3
Q103 0.358 0.711 0.421 !       1.48 eA-3
C104 0.286 0.180-0.004 !       1.48 eA-3
C105 0.313 0.146 0.014 !       1.42 eA-3
Q106 0.354 0.715 0.453 !       1.42 eA-3
C107 0.704 0.889 0.059 !       1.33 eA-3
C108 0.338 0.072 0.046 !       1.33 eA-3
C109 0.685 0.921 0.015 !       1.32 eA-3
C110 0.683 0.858 0.030 !       1.28 eA-3
C111 0.644 0.910 0.038 !       1.27 eA-3
C112 0.673 0.891 0.012 !       1.24 eA-3
C113 0.719 0.911 0.028 !       1.21 eA-3
C114 0.731 0.941 0.009 !       1.20 eA-3
C115 0.717 0.836 0.067 !       1.19 eA-3
C116 0.349 0.107 0.011 !       1.18 eA-3
Q117 0.597 0.282 0.499 !       1.15 eA-3
C118 0.745 0.784 0.033 !       1.09 eA-3
C119 0.354 0.031 0.023 !       1.09 eA-3
Q120 0.329 0.638 0.403 !       1.09 eA-3
Q121 0.671 0.262 0.489 !       1.09 eA-3
C122 0.705 0.981 0.014 !       1.08 eA-3
C123 0.645 0.968 0.007 !       1.07 eA-3
C124 0.273 0.044 0.032 !       1.06 eA-3
Q125 0.300 0.624 0.458 !       0.99 eA-3
Q126 0.361 0.687 0.373 !       0.97 eA-3
C127 0.421 0.017 0.007 !       0.97 eA-3
Q128 0.298 0.686 0.386 !       0.95 eA-3
Q129 0.361 0.771 0.485 !       0.88 eA-3
C130 0.743 0.763 0.084 !       0.86 eA-3
Q131 0.374 0.770 0.384 !       0.85 eA-3
Q132 0.630 0.323 0.484 !       0.85 eA-3
Q133 0.265 0.705 0.438 !       0.84 eA-3
Q134 0.689 0.359 0.506 !       0.82 eA-3
Q135 0.378 0.740 0.376 !       0.82 eA-3
Q136 0.500 0.500 0.000 !       0.82 eA-3
Q137 0.422 0.684 0.405 !       0.80 eA-3
Q138 0.329 0.738 0.374 !       0.78 eA-3
Q139 0.711 0.320 0.486 !       0.77 eA-3
C140 0.716 0.818 0.120 !       0.76 eA-3
C141 0.692 0.744 0.079 !       0.75 eA-3
Q142 0.342 0.641 0.348 !       0.75 eA-3
Q143 0.290 0.752 0.485 !       0.75 eA-3
Q144 0.268 0.720 0.483 !       0.75 eA-3
C145 0.756 0.855 0.113 !       0.74 eA-3
Q146 0.375 0.625 0.488 !       0.72 eA-3
Q147 0.735 0.407 0.498 !       0.72 eA-3
C148 0.450 0.994 0.032 !       0.71 eA-3
Q149 0.397 0.761 0.448 !       0.71 eA-3
C150 0.501 0.009 0.035 !       0.71 eA-3
Q151 0.082 0.078 0.393 !       0.70 eA-3
Q152 0.781 0.388 0.303 !       0.70 eA-3
Q153 0.016 0.045 0.252 !       0.69 eA-3
Q154 0.234 0.688 0.310 !       0.69 eA-3
Q155 0.435 0.688 0.438 !       0.69 eA-3
Q156 0.424 0.721 0.468 !       0.69 eA-3
Q157 1.000 1.000 0.500 !       0.68 eA-3
Q158 0.281 0.813 0.474 !       0.68 eA-3
C159 0.610 0.008 0.041 !       0.67 eA-3
Q160 0.765 0.316 0.449 !       0.67 eA-3
Q161 0.223 0.689 0.403 !       0.67 eA-3
Q162 0.307 0.039 0.097 !       0.65 eA-3
Q163 0.419 0.812 0.406 !       0.64 eA-3
C164 0.517 0.965 0.062 !       0.64 eA-3
Q165 0.424 0.737 0.423 !       0.63 eA-3
Q166 0.200 0.718 0.359 !       0.63 eA-3
Q167 0.389 0.563 0.457 !       0.63 eA-3
Q168 0.433 0.595 0.421 !       0.63 eA-3
Q169 0.450 0.875 0.126 !       0.63 eA-3
Q170 0.344 0.779 0.420 !       0.61 eA-3
Q171 0.438 0.784 0.487 !       0.61 eA-3
Q172 0.621 0.358 0.435 !       0.61 eA-3
Q173 0.785 0.721 0.113 !       0.61 eA-3
Q174 0.157 0.157 0.266 !       0.61 eA-3
C175 0.518 0.964 0.011 !       0.60 eA-3
Q176 0.610 0.223 0.474 !       0.60 eA-3
Q177 0.185 0.132 0.442 !       0.59 eA-3
Q178 0.754 0.223 0.498 !       0.58 eA-3
Q179 0.422 0.593 0.486 !       0.58 eA-3
C180 0.647 0.765 0.052 !       0.57 eA-3
Q181 0.785 0.324 0.503 !       0.57 eA-3
Q182 0.762 0.717 0.060 !       0.57 eA-3
Q183 0.505 0.127 0.435 !       0.57 eA-3
Q184 0.751 0.361 0.475 !       0.56 eA-3
Q185 0.688 0.200 0.483 !       0.56 eA-3
Q186 0.372 0.535 0.405 !       0.56 eA-3
Q187 0.409 0.861 0.359 !       0.56 eA-3
Q188 0.858 0.422 0.268 !       0.56 eA-3
Q189 0.345 0.611 0.476 !       0.56 eA-3
Q190 0.375 0.588 0.393 !       0.55 eA-3
Q191 0.362 0.840 0.264 !       0.55 eA-3
Q192 0.394 0.636 0.416 !       0.55 eA-3
Q193 0.297 0.578 0.479 !       0.54 eA-3
Q194 0.236 0.768 0.389 !       0.54 eA-3
Q195 0.471 0.564 0.437 !       0.54 eA-3
Q196 0.799 0.990 0.188 !       0.54 eA-3
Q197 0.875 0.198 0.487 !       0.53 eA-3
Q198 0.551 0.217 0.406 !       0.53 eA-3
Q199 0.636 0.142 0.473 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.000 0.000 543 89 ' '
2 0.003 0.413 0.763 13 0 ' '
3 -0.004 0.587 0.237 13 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
