# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_SKR-423
_database_code_depnum_ccdc_archive 'CCDC 987280'
_audit_update_record             
;
2014-09-01 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H12 Au N O2'
_chemical_formula_moiety         'C15 H12 Au N O2'
_chemical_formula_weight         435.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3807(12)
_cell_length_b                   11.755(2)
_cell_length_c                   15.940(3)
_cell_angle_alpha                102.912(5)
_cell_angle_beta                 92.025(5)
_cell_angle_gamma                100.595(5)
_cell_volume                     1320.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5905
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.38
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.037
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816.00
_exptl_absorpt_coefficient_mu    11.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  0.661

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10450
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4756
_reflns_number_gt                2624
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2496
_refine_ls_number_restraints     278
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4756
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0834P)²+23.4996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.440
_refine_diff_density_min         -3.780
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46009(12) 0.96666(9) 0.74285(6) 0.0410(4) Uani 1.0 2 d . . .
Au2 Au 0.81730(12) 0.96746(9) 0.60378(6) 0.0397(4) Uani 1.0 2 d . . .
O19 O 0.030(3) 0.5529(16) 0.3628(11) 0.047(5) Uani 1.0 2 d . . .
O20 O 0.196(2) 0.4466(14) 0.4194(10) 0.038(4) Uani 1.0 2 d . . .
O37 O 1.2448(19) 1.1657(15) 1.0235(10) 0.038(4) Uani 1.0 2 d . . .
O38 O 1.263(3) 1.3457(17) 0.9938(11) 0.052(5) Uani 1.0 2 d . . .
N18 N 0.629(3) 1.1508(17) 0.9130(12) 0.033(4) Uani 1.0 2 d . . .
N22 N 0.623(3) 0.8036(18) 0.4297(14) 0.039(5) Uani 1.0 2 d . . .
C3 C 0.356(3) 0.834(3) 0.6381(16) 0.038(5) Uani 1.0 2 d . . .
C4 C 0.239(3) 0.849(3) 0.5738(15) 0.039(5) Uani 1.0 2 d . . .
C5 C 0.165(3) 0.756(2) 0.5007(14) 0.030(5) Uani 1.0 2 d . . .
C6 C 0.209(3) 0.643(3) 0.4942(15) 0.036(5) Uani 1.0 2 d . . .
C7 C 0.338(3) 0.631(3) 0.5555(16) 0.038(5) Uani 1.0 2 d . . .
C8 C 0.409(3) 0.716(3) 0.6287(16) 0.040(5) Uani 1.0 2 d . . .
C9 C 0.142(4) 0.545(3) 0.4187(15) 0.036(5) Uani 1.0 2 d . . .
C10 C 0.130(3) 0.344(2) 0.3506(15) 0.039(6) Uani 1.0 2 d . . .
C11 C 0.572(3) 1.088(2) 0.8492(15) 0.036(6) Uani 1.0 2 d . . .
C12 C 0.709(4) 1.228(3) 0.9897(16) 0.039(5) Uani 1.0 2 d . . .
C13 C 0.750(3) 1.348(3) 1.0023(15) 0.033(5) Uani 1.0 2 d . . .
C14 C 0.831(4) 1.424(3) 1.0787(15) 0.048(6) Uani 1.0 2 d . . .
C15 C 0.875(3) 1.367(3) 1.1481(14) 0.037(5) Uani 1.0 2 d . . .
C16 C 0.834(4) 1.249(3) 1.1349(17) 0.045(5) Uani 1.0 2 d . . .
C17 C 0.757(4) 1.171(3) 1.0574(16) 0.043(6) Uani 1.0 2 d . . .
C21 C 0.688(3) 0.867(2) 0.4928(17) 0.037(6) Uani 1.0 2 d . . .
C23 C 0.542(3) 0.721(3) 0.3558(16) 0.038(5) Uani 1.0 2 d . . .
C24 C 0.614(3) 0.619(3) 0.3288(16) 0.040(5) Uani 1.0 2 d . . .
C25 C 0.536(3) 0.536(3) 0.2546(15) 0.044(6) Uani 1.0 2 d . . .
C26 C 0.389(3) 0.5496(19) 0.2060(15) 0.033(5) Uani 1.0 2 d . . .
C27 C 0.313(4) 0.655(2) 0.2317(15) 0.040(5) Uani 1.0 2 d . . .
C28 C 0.397(3) 0.738(3) 0.3048(16) 0.042(5) Uani 1.0 2 d . . .
C29 C 0.956(3) 1.056(3) 0.7207(16) 0.039(5) Uani 1.0 2 d . . .
C30 C 1.045(3) 1.175(3) 0.7379(15) 0.037(5) Uani 1.0 2 d . . .
C31 C 1.138(4) 1.234(3) 0.8184(17) 0.047(6) Uani 1.0 2 d . . .
C32 C 0.959(3) 0.998(3) 0.7860(16) 0.037(5) Uani 1.0 2 d . . .
C33 C 1.042(3) 1.054(2) 0.8689(16) 0.036(5) Uani 1.0 2 d . . .
C34 C 1.134(3) 1.170(2) 0.8864(15) 0.032(4) Uani 1.0 2 d . . .
C35 C 1.213(4) 1.233(3) 0.9721(17) 0.046(5) Uani 1.0 2 d . . .
C36 C 1.318(3) 1.226(2) 1.1079(15) 0.038(6) Uani 1.0 2 d . . .
H4 H 0.2072 0.9247 0.5785 0.0472 Uiso 1.0 2 calc R . .
H5 H 0.0875 0.7698 0.4568 0.0365 Uiso 1.0 2 calc R . .
H7 H 0.3815 0.5581 0.5460 0.0452 Uiso 1.0 2 calc R . .
H8 H 0.4878 0.7003 0.6714 0.0479 Uiso 1.0 2 calc R . .
H10A H 0.1658 0.3623 0.2956 0.0470 Uiso 1.0 2 calc R . .
H10B H -0.0052 0.3233 0.3489 0.0470 Uiso 1.0 2 calc R . .
H10C H 0.1834 0.2775 0.3600 0.0470 Uiso 1.0 2 calc R . .
H13 H 0.7220 1.3812 0.9557 0.0397 Uiso 1.0 2 calc R . .
H14 H 0.8565 1.5084 1.0861 0.0574 Uiso 1.0 2 calc R . .
H15 H 0.9318 1.4137 1.2022 0.0440 Uiso 1.0 2 calc R . .
H16 H 0.8600 1.2155 1.1819 0.0538 Uiso 1.0 2 calc R . .
H17 H 0.7370 1.0866 1.0495 0.0515 Uiso 1.0 2 calc R . .
H24 H 0.7159 0.6060 0.3610 0.0477 Uiso 1.0 2 calc R . .
H25 H 0.5864 0.4662 0.2367 0.0530 Uiso 1.0 2 calc R . .
H26 H 0.3370 0.4903 0.1558 0.0396 Uiso 1.0 2 calc R . .
H27 H 0.2100 0.6664 0.1999 0.0483 Uiso 1.0 2 calc R . .
H28 H 0.3534 0.8108 0.3209 0.0499 Uiso 1.0 2 calc R . .
H30 H 1.0425 1.2173 0.6938 0.0441 Uiso 1.0 2 calc R . .
H31 H 1.2014 1.3143 0.8283 0.0563 Uiso 1.0 2 calc R . .
H32 H 0.9020 0.9161 0.7747 0.0449 Uiso 1.0 2 calc R . .
H33 H 1.0341 1.0110 0.9131 0.0428 Uiso 1.0 2 calc R . .
H36A H 1.2318 1.2735 1.1360 0.0450 Uiso 1.0 2 calc R . .
H36B H 1.4367 1.2782 1.1054 0.0450 Uiso 1.0 2 calc R . .
H36C H 1.3375 1.1677 1.1412 0.0450 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 C3 2.03(3) yes . .
Au1 C11 1.99(2) yes . .
Au2 C21 1.99(3) yes . .
Au2 C29 2.05(3) yes . .
O19 C9 1.23(3) yes . .
O20 C9 1.30(4) yes . .
O20 C10 1.43(3) yes . .
O37 C35 1.31(4) yes . .
O37 C36 1.41(3) yes . .
O38 C35 1.27(4) yes . .
N18 C11 1.13(3) yes . .
N18 C12 1.39(3) yes . .
N22 C21 1.14(3) yes . .
N22 C23 1.39(3) yes . .
C3 C4 1.38(4) yes . .
C3 C8 1.49(4) yes . .
C4 C5 1.42(3) yes . .
C5 C6 1.41(4) yes . .
C6 C7 1.39(4) yes . .
C6 C9 1.46(3) yes . .
C7 C8 1.37(3) yes . .
C12 C13 1.35(4) yes . .
C12 C17 1.46(4) yes . .
C13 C14 1.38(3) yes . .
C14 C15 1.48(4) yes . .
C15 C16 1.33(4) yes . .
C16 C17 1.40(4) yes . .
C23 C24 1.38(4) yes . .
C23 C28 1.40(4) yes . .
C24 C25 1.38(3) yes . .
C25 C26 1.37(4) yes . .
C26 C27 1.43(4) yes . .
C27 C28 1.39(3) yes . .
C29 C30 1.40(4) yes . .
C29 C32 1.37(4) yes . .
C30 C31 1.40(3) yes . .
C31 C34 1.45(4) yes . .
C32 C33 1.40(3) yes . .
C33 C34 1.37(3) yes . .
C34 C35 1.45(4) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 Au1 C11 175.4(11) yes . . .
C21 Au2 C29 174.4(11) yes . . .
C9 O20 C10 119.1(19) yes . . .
C35 O37 C36 115.7(19) yes . . .
C11 N18 C12 177(3) yes . . .
C21 N22 C23 176(3) yes . . .
Au1 C3 C4 122.7(19) yes . . .
Au1 C3 C8 119.3(17) yes . . .
C4 C3 C8 118(2) yes . . .
C3 C4 C5 123(3) yes . . .
C4 C5 C6 119(3) yes . . .
C5 C6 C7 117.8(19) yes . . .
C5 C6 C9 121(3) yes . . .
C7 C6 C9 121(3) yes . . .
C6 C7 C8 125(3) yes . . .
C3 C8 C7 117(3) yes . . .
O19 C9 O20 122(2) yes . . .
O19 C9 C6 122(3) yes . . .
O20 C9 C6 115(3) yes . . .
Au1 C11 N18 175(3) yes . . .
N18 C12 C13 124(3) yes . . .
N18 C12 C17 115(3) yes . . .
C13 C12 C17 120(2) yes . . .
C12 C13 C14 124(3) yes . . .
C13 C14 C15 115(3) yes . . .
C14 C15 C16 120(2) yes . . .
C15 C16 C17 125(3) yes . . .
C12 C17 C16 115(3) yes . . .
Au2 C21 N22 175(3) yes . . .
N22 C23 C24 119(3) yes . . .
N22 C23 C28 123(3) yes . . .
C24 C23 C28 118(2) yes . . .
C23 C24 C25 120(3) yes . . .
C24 C25 C26 123(3) yes . . .
C25 C26 C27 119.1(19) yes . . .
C26 C27 C28 118(3) yes . . .
C23 C28 C27 123(3) yes . . .
Au2 C29 C30 123(2) yes . . .
Au2 C29 C32 119.6(17) yes . . .
C30 C29 C32 118(2) yes . . .
C29 C30 C31 122(3) yes . . .
C30 C31 C34 118(3) yes . . .
C29 C32 C33 123(3) yes . . .
C32 C33 C34 120(3) yes . . .
C31 C34 C33 119(2) yes . . .
C31 C34 C35 119(3) yes . . .
C33 C34 C35 122(3) yes . . .
O37 C35 O38 122(2) yes . . .
O37 C35 C34 115(3) yes . . .
O38 C35 C34 123(3) yes . . .
C3 C4 H4 118.630 no . . .
C5 C4 H4 118.625 no . . .
C4 C5 H5 120.539 no . . .
C6 C5 H5 120.531 no . . .
C6 C7 H7 117.353 no . . .
C8 C7 H7 117.352 no . . .
C3 C8 H8 121.636 no . . .
C7 C8 H8 121.633 no . . .
O20 C10 H10A 109.474 no . . .
O20 C10 H10B 109.481 no . . .
O20 C10 H10C 109.470 no . . .
H10A C10 H10B 109.467 no . . .
H10A C10 H10C 109.468 no . . .
H10B C10 H10C 109.468 no . . .
C12 C13 H13 117.890 no . . .
C14 C13 H13 117.892 no . . .
C13 C14 H14 122.366 no . . .
C15 C14 H14 122.359 no . . .
C14 C15 H15 120.025 no . . .
C16 C15 H15 120.034 no . . .
C15 C16 H16 117.383 no . . .
C17 C16 H16 117.393 no . . .
C12 C17 H17 122.624 no . . .
C16 C17 H17 122.624 no . . .
C23 C24 H24 120.202 no . . .
C25 C24 H24 120.203 no . . .
C24 C25 H25 118.751 no . . .
C26 C25 H25 118.747 no . . .
C25 C26 H26 120.454 no . . .
C27 C26 H26 120.450 no . . .
C26 C27 H27 121.239 no . . .
C28 C27 H27 121.235 no . . .
C23 C28 H28 118.649 no . . .
C27 C28 H28 118.647 no . . .
C29 C30 H30 119.033 no . . .
C31 C30 H30 119.031 no . . .
C30 C31 H31 120.756 no . . .
C34 C31 H31 120.771 no . . .
C29 C32 H32 118.483 no . . .
C33 C32 H32 118.496 no . . .
C32 C33 H33 119.880 no . . .
C34 C33 H33 119.880 no . . .
O37 C36 H36A 109.476 no . . .
O37 C36 H36B 109.469 no . . .
O37 C36 H36C 109.472 no . . .
H36A C36 H36B 109.474 no . . .
H36A C36 H36C 109.468 no . . .
H36B C36 H36C 109.468 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O20 C9 O19 3(4) no . . . .
C10 O20 C9 C6 176.7(16) no . . . .
C36 O37 C35 O38 7(3) no . . . .
C36 O37 C35 C34 -178.9(16) no . . . .
Au1 C3 C4 C5 -179.5(14) no . . . .
Au1 C3 C8 C7 -178.2(14) no . . . .
C4 C3 C8 C7 1(3) no . . . .
C8 C3 C4 C5 2(4) no . . . .
C3 C4 C5 C6 1(4) no . . . .
C4 C5 C6 C7 -6(3) no . . . .
C4 C5 C6 C9 -177.7(18) no . . . .
C5 C6 C7 C8 9(4) no . . . .
C5 C6 C9 O19 -8(4) no . . . .
C5 C6 C9 O20 178.1(19) no . . . .
C7 C6 C9 O19 -179(2) no . . . .
C7 C6 C9 O20 7(4) no . . . .
C9 C6 C7 C8 -179(2) no . . . .
C6 C7 C8 C3 -6(4) no . . . .
N18 C12 C13 C14 -179.8(18) no . . . .
N18 C12 C17 C16 -178.7(18) no . . . .
C13 C12 C17 C16 4(4) no . . . .
C17 C12 C13 C14 -3(4) no . . . .
C12 C13 C14 C15 1(4) no . . . .
C13 C14 C15 C16 -1(4) no . . . .
C14 C15 C16 C17 3(4) no . . . .
C15 C16 C17 C12 -4(4) no . . . .
N22 C23 C24 C25 -179(2) no . . . .
N22 C23 C28 C27 -179(2) no . . . .
C24 C23 C28 C27 4(4) no . . . .
C28 C23 C24 C25 -2(4) no . . . .
C23 C24 C25 C26 -0(4) no . . . .
C24 C25 C26 C27 1(4) no . . . .
C25 C26 C27 C28 1(4) no . . . .
C26 C27 C28 C23 -4(4) no . . . .
Au2 C29 C30 C31 179.6(13) no . . . .
Au2 C29 C32 C33 -176.6(14) no . . . .
C30 C29 C32 C33 2(4) no . . . .
C32 C29 C30 C31 1(4) no . . . .
C29 C30 C31 C34 -2(4) no . . . .
C30 C31 C34 C33 1(4) no . . . .
C30 C31 C34 C35 -173.6(19) no . . . .
C29 C32 C33 C34 -4(4) no . . . .
C32 C33 C34 C31 2(3) no . . . .
C32 C33 C34 C35 176.2(18) no . . . .
C31 C34 C35 O37 -164.3(19) no . . . .
C31 C34 C35 O38 9(4) no . . . .
C33 C34 C35 O37 22(3) no . . . .
C33 C34 C35 O38 -164(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O19 C5 2.86(3) no . .
O19 C7 3.60(3) no . .
O19 C10 2.66(4) no . .
O20 C7 2.72(3) no . .
O37 C33 2.76(3) no . .
O38 C31 2.85(3) no . .
O38 C36 2.60(4) no . .
C3 C6 2.85(3) no . .
C4 C7 2.75(4) no . .
C5 C8 2.85(4) no . .
C11 C13 3.46(3) no . .
C11 C17 3.40(4) no . .
C12 C15 2.78(3) no . .
C13 C16 2.73(4) no . .
C14 C17 2.87(4) no . .
C21 C24 3.40(3) no . .
C21 C28 3.49(3) no . .
C23 C26 2.80(3) no . .
C24 C27 2.81(4) no . .
C25 C28 2.73(4) no . .
C29 C34 2.83(3) no . .
C30 C33 2.78(4) no . .
C31 C32 2.77(4) no . .
Au1 Au2 3.5041(14) no . .
Au2 Au1 3.5041(14) no . .
Au2 C3 3.59(2) no . .
O19 C24 3.35(3) no . 1_455
O19 C27 3.27(3) no . .
O19 C28 3.44(3) no . .
O20 C6 3.43(3) no . 2_566
O37 N18 3.40(3) no . 1_655
O37 C12 3.46(3) no . 1_655
O38 C13 3.59(3) no . 1_655
O38 C14 3.34(4) no . 2_787
N18 O37 3.40(3) no . 1_455
N18 C27 3.58(4) no . 2_676
N18 C33 3.49(3) no . .
N18 C35 3.49(4) no . 1_455
N22 C5 3.59(3) no . .
N22 C6 3.60(3) no . .
C3 Au2 3.59(2) no . .
C3 C21 3.46(4) no . .
C4 C21 3.58(3) no . .
C5 N22 3.59(3) no . .
C5 C10 3.53(4) no . 2_566
C5 C28 3.60(4) no . .
C6 O20 3.43(3) no . 2_566
C6 N22 3.60(3) no . .
C6 C10 3.58(4) no . 2_566
C6 C23 3.49(4) no . .
C8 C21 3.58(4) no . .
C9 C23 3.59(4) no . .
C9 C28 3.54(4) no . .
C10 C5 3.53(4) no . 2_566
C10 C6 3.58(4) no . 2_566
C11 C27 3.53(4) no . 2_676
C11 C28 3.52(4) no . 2_676
C11 C29 3.58(4) no . .
C11 C32 3.33(4) no . .
C11 C33 3.57(4) no . .
C11 C34 3.57(4) no . 1_455
C12 O37 3.46(3) no . 1_455
C12 C36 3.50(4) no . 1_455
C13 O38 3.59(3) no . 1_455
C14 O38 3.34(4) no . 2_787
C17 C36 3.50(4) no . 1_455
C21 C3 3.46(4) no . .
C21 C4 3.58(3) no . .
C21 C8 3.58(4) no . .
C23 C6 3.49(4) no . .
C23 C9 3.59(4) no . .
C23 C30 3.58(4) no . 2_776
C24 O19 3.35(3) no . 1_655
C24 C30 3.53(4) no . 2_776
C24 C31 3.58(4) no . 2_776
C27 O19 3.27(3) no . .
C27 N18 3.58(4) no . 2_676
C27 C11 3.53(4) no . 2_676
C27 C30 3.58(4) no . 2_676
C28 O19 3.44(3) no . .
C28 C5 3.60(4) no . .
C28 C9 3.54(4) no . .
C28 C11 3.52(4) no . 2_676
C29 C11 3.58(4) no . .
C30 C23 3.58(4) no . 2_776
C30 C24 3.53(4) no . 2_776
C30 C27 3.58(4) no . 2_676
C31 C24 3.58(4) no . 2_776
C32 C11 3.33(4) no . .
C33 N18 3.49(3) no . .
C33 C11 3.57(4) no . .
C34 C11 3.57(4) no . 1_655
C35 N18 3.49(4) no . 1_655
C36 C12 3.50(4) no . 1_655
C36 C17 3.50(4) no . 1_655
Au1 H4 3.0536 no . .
Au1 H8 3.1303 no . .
Au2 H30 3.0985 no . .
Au2 H32 2.9883 no . .
O19 H5 2.6034 no . .
O19 H10A 2.6474 no . .
O19 H10B 2.6216 no . .
O20 H7 2.3703 no . .
O37 H33 2.4822 no . .
O38 H31 2.5921 no . .
O38 H36A 2.5953 no . .
O38 H36B 2.5052 no . .
O38 H36C 3.5675 no . .
N18 H13 2.5934 no . .
N18 H17 2.6011 no . .
N22 H24 2.5625 no . .
N22 H28 2.6191 no . .
C3 H5 3.3038 no . .
C3 H7 3.2915 no . .
C4 H8 3.3197 no . .
C5 H7 3.2415 no . .
C6 H4 3.2916 no . .
C6 H8 3.2978 no . .
C7 H5 3.2592 no . .
C8 H4 3.3178 no . .
C9 H5 2.6831 no . .
C9 H7 2.6024 no . .
C9 H10A 2.6025 no . .
C9 H10B 2.6064 no . .
C9 H10C 3.1499 no . .
C11 H13 3.4443 no . .
C11 H17 3.3793 no . .
C12 H14 3.2750 no . .
C12 H16 3.2640 no . .
C13 H15 3.2797 no . .
C13 H17 3.3026 no . .
C14 H16 3.2784 no . .
C15 H13 3.2811 no . .
C15 H17 3.2693 no . .
C16 H14 3.2876 no . .
C17 H13 3.2887 no . .
C17 H15 3.2629 no . .
C21 H24 3.3558 no . .
C21 H28 3.4867 no . .
C23 H25 3.2435 no . .
C23 H27 3.2981 no . .
C24 H26 3.2656 no . .
C24 H28 3.2421 no . .
C25 H27 3.2737 no . .
C26 H24 3.2620 no . .
C26 H28 3.2650 no . .
C27 H25 3.2673 no . .
C28 H24 3.2539 no . .
C28 H26 3.2701 no . .
C29 H31 3.3002 no . .
C29 H33 3.2746 no . .
C30 H32 3.2208 no . .
C31 H33 3.2931 no . .
C32 H30 3.2198 no . .
C33 H31 3.2863 no . .
C34 H30 3.3114 no . .
C34 H32 3.2432 no . .
C35 H31 2.6745 no . .
C35 H33 2.6478 no . .
C35 H36A 2.5422 no . .
C35 H36B 2.5401 no . .
C35 H36C 3.1183 no . .
H4 H5 2.3595 no . .
H7 H8 2.3064 no . .
H13 H14 2.3361 no . .
H14 H15 2.4597 no . .
H15 H16 2.2384 no . .
H16 H17 2.3468 no . .
H24 H25 2.3179 no . .
H25 H26 2.3067 no . .
H26 H27 2.4019 no . .
H27 H28 2.3344 no . .
H30 H31 2.3476 no . .
H32 H33 2.3258 no . .
Au1 H16 3.3307 no . 2_677
Au1 H28 3.1197 no . 2_676
Au1 H32 3.4612 no . .
Au1 H36C 3.1813 no . 2_777
Au2 H4 3.0367 no . 1_655
Au2 H4 3.4324 no . 2_676
Au2 H5 3.3986 no . 2_676
Au2 H10C 3.0594 no . 2_666
Au2 H28 3.1211 no . 2_676
O19 H7 3.5675 no . 2_566
O19 H15 2.7036 no . 1_444
O19 H24 2.5070 no . 1_455
O19 H27 3.3811 no . .
O19 H30 3.1579 no . 2_676
O20 H7 3.1574 no . 2_666
O20 H8 3.3335 no . 2_666
O37 H17 2.9634 no . 2_777
O37 H33 3.0142 no . 2_777
O38 H13 3.4268 no . 1_655
O38 H13 3.1116 no . 2_787
O38 H14 2.6073 no . 2_787
O38 H26 2.7303 no . 1_666
N18 H27 3.1949 no . 2_676
N18 H36B 3.5634 no . 1_455
N22 H4 3.2435 no . 2_676
N22 H5 3.5457 no . 1_655
N22 H30 3.2227 no . 2_776
C3 H10B 2.9353 no . 2_566
C3 H16 3.4411 no . 2_677
C4 H10B 2.9305 no . 2_566
C4 H10C 3.5055 no . 2_566
C5 H10B 2.9678 no . 2_566
C5 H10C 3.4826 no . 2_566
C5 H28 3.3671 no . .
C5 H30 3.5128 no . 2_676
C6 H10B 2.9536 no . 2_566
C7 H7 3.4854 no . 2_666
C7 H10B 3.0073 no . 2_566
C7 H24 3.3123 no . 2_666
C8 H10B 2.9769 no . 2_566
C8 H10C 2.9939 no . 2_666
C8 H25 3.3566 no . 2_666
C9 H24 3.4888 no . 1_455
C10 H8 2.9826 no . 2_666
C10 H15 3.0742 no . 1_444
C10 H16 3.1913 no . 1_444
C10 H32 3.2233 no . 2_666
C10 H36A 3.4793 no . 1_444
C11 H17 3.4675 no . 2_677
C11 H27 3.3095 no . 2_676
C11 H28 3.2234 no . 2_676
C11 H32 3.5136 no . .
C11 H36C 3.2261 no . 2_777
C12 H27 3.5461 no . 2_676
C12 H36B 2.8315 no . 1_455
C13 H14 3.5802 no . 2_787
C13 H26 3.5896 no . 2_676
C13 H27 3.2176 no . 2_676
C13 H36B 2.9827 no . 1_455
C14 H25 3.1522 no . 1_566
C14 H31 3.1547 no . 2_787
C14 H36B 3.1900 no . 1_455
C15 H10A 3.1437 no . 1_666
C15 H10B 3.4612 no . 1_666
C15 H25 2.8775 no . 1_566
C15 H26 3.4404 no . 1_666
C15 H36A 3.0309 no . .
C15 H36B 3.2074 no . 1_455
C16 H10A 3.3404 no . 1_666
C16 H10B 3.4357 no . 1_666
C16 H25 3.5455 no . 1_566
C16 H32 3.4755 no . 2_777
C16 H33 3.3126 no . 2_777
C16 H36A 2.8942 no . .
C16 H36B 3.0483 no . 1_455
C17 H33 3.5795 no . .
C17 H33 2.9604 no . 2_777
C17 H36A 3.5732 no . .
C17 H36B 2.9269 no . 1_455
C17 H36C 3.4122 no . 1_455
C21 H4 2.9134 no . 2_676
C21 H5 3.3763 no . 1_655
C21 H10C 3.3933 no . 2_666
C23 H30 3.1869 no . 2_776
C23 H31 3.5349 no . 2_776
C24 H7 3.1914 no . 2_666
C24 H30 2.9756 no . 2_776
C24 H31 3.0781 no . 2_776
C25 H8 3.2278 no . 2_666
C25 H10A 3.2731 no . .
C25 H15 3.5311 no . 1_544
C25 H31 2.9297 no . 2_776
C25 H36A 3.5581 no . 1_444
C25 H36B 3.3458 no . 1_444
C26 H10A 3.1359 no . .
C26 H13 3.0008 no . 2_676
C26 H15 3.4473 no . 1_444
C26 H31 3.2775 no . 2_776
C26 H36A 3.1666 no . 1_444
C26 H36B 3.3234 no . 1_444
C27 H13 2.9179 no . 2_676
C27 H15 3.5421 no . 1_444
C27 H30 3.3846 no . 2_676
C28 H5 3.3954 no . .
C28 H30 3.3777 no . 2_676
C29 H4 3.2785 no . 1_655
C29 H28 3.1266 no . 2_676
C30 H5 3.4548 no . 2_676
C30 H24 3.5464 no . 2_776
C30 H27 2.9309 no . 2_676
C30 H28 3.0987 no . 2_676
C31 H14 3.0628 no . 2_787
C31 H27 3.0407 no . 2_676
C32 H10C 3.4950 no . 2_666
C32 H16 3.1791 no . 2_777
C32 H36C 3.0892 no . 2_777
C33 H16 3.3071 no . 2_777
C33 H17 2.9800 no . 2_777
C33 H36C 3.4265 no . 2_777
C35 H14 3.4823 no . 2_787
C36 H10A 3.3983 no . 1_666
C36 H25 3.3433 no . 1_666
C36 H26 3.0066 no . 1_666
C36 H32 3.0892 no . 2_777
C36 H33 3.3894 no . 2_777
H4 Au2 3.0367 no . 1_455
H4 Au2 3.4324 no . 2_676
H4 N22 3.2435 no . 2_676
H4 C21 2.9134 no . 2_676
H4 C29 3.2785 no . 1_455
H4 H10B 3.4771 no . 2_566
H5 Au2 3.3986 no . 2_676
H5 N22 3.5457 no . 1_455
H5 C21 3.3763 no . 1_455
H5 C28 3.3954 no . .
H5 C30 3.4548 no . 2_676
H5 H10B 3.5439 no . 2_566
H5 H24 3.1639 no . 1_455
H5 H28 3.0338 no . .
H5 H30 2.6004 no . 2_676
H7 O19 3.5675 no . 2_566
H7 O20 3.1574 no . 2_666
H7 C7 3.4854 no . 2_666
H7 C24 3.1914 no . 2_666
H7 H7 2.6908 no . 2_666
H7 H10C 3.5182 no . 2_666
H7 H24 2.6978 no . 2_666
H7 H25 3.5421 no . 2_666
H8 O20 3.3335 no . 2_666
H8 C10 2.9826 no . 2_666
H8 C25 3.2278 no . 2_666
H8 H10A 2.8507 no . 2_666
H8 H10B 3.5188 no . 2_566
H8 H10C 2.4739 no . 2_666
H8 H24 3.5521 no . 2_666
H8 H25 2.6880 no . 2_666
H8 H36A 3.5646 no . 2_777
H8 H36B 3.5278 no . 2_777
H8 H36C 3.1495 no . 2_777
H10A C15 3.1437 no . 1_444
H10A C16 3.3404 no . 1_444
H10A C25 3.2731 no . .
H10A C26 3.1359 no . .
H10A C36 3.3983 no . 1_444
H10A H8 2.8507 no . 2_666
H10A H15 2.4840 no . 1_444
H10A H16 2.8705 no . 1_444
H10A H25 3.3670 no . .
H10A H26 3.1351 no . .
H10A H32 3.1524 no . 2_666
H10A H36A 2.6255 no . 1_444
H10A H36C 3.4165 no . 1_444
H10B C3 2.9353 no . 2_566
H10B C4 2.9305 no . 2_566
H10B C5 2.9678 no . 2_566
H10B C6 2.9536 no . 2_566
H10B C7 3.0073 no . 2_566
H10B C8 2.9769 no . 2_566
H10B C15 3.4612 no . 1_444
H10B C16 3.4357 no . 1_444
H10B H4 3.4771 no . 2_566
H10B H5 3.5439 no . 2_566
H10B H8 3.5188 no . 2_566
H10B H15 2.8332 no . 1_444
H10B H16 2.7428 no . 1_444
H10B H32 3.2862 no . 2_666
H10C Au2 3.0594 no . 2_666
H10C C4 3.5055 no . 2_566
H10C C5 3.4826 no . 2_566
H10C C8 2.9939 no . 2_666
H10C C21 3.3933 no . 2_666
H10C C32 3.4950 no . 2_666
H10C H7 3.5182 no . 2_666
H10C H8 2.4739 no . 2_666
H10C H16 3.5000 no . 1_444
H10C H32 2.7169 no . 2_666
H10C H36A 3.5934 no . 1_444
H13 O38 3.4268 no . 1_455
H13 O38 3.1116 no . 2_787
H13 C26 3.0008 no . 2_676
H13 C27 2.9179 no . 2_676
H13 H14 3.2945 no . 2_787
H13 H26 2.6494 no . 2_676
H13 H27 2.5079 no . 2_676
H13 H36B 3.5068 no . 1_455
H14 O38 2.6073 no . 2_787
H14 C13 3.5802 no . 2_787
H14 C31 3.0628 no . 2_787
H14 C35 3.4823 no . 2_787
H14 H13 3.2945 no . 2_787
H14 H14 3.5177 no . 2_787
H14 H25 3.2393 no . 1_566
H14 H27 3.1512 no . 1_666
H14 H31 2.3431 no . 2_787
H15 O19 2.7036 no . 1_666
H15 C10 3.0742 no . 1_666
H15 C25 3.5311 no . 1_566
H15 C26 3.4473 no . 1_666
H15 C27 3.5421 no . 1_666
H15 H10A 2.4840 no . 1_666
H15 H10B 2.8332 no . 1_666
H15 H25 2.7758 no . 1_566
H15 H26 3.1254 no . 1_666
H15 H27 3.2945 no . 1_666
H15 H36A 3.0769 no . .
H16 Au1 3.3307 no . 2_677
H16 C3 3.4411 no . 2_677
H16 C10 3.1913 no . 1_666
H16 C32 3.1791 no . 2_777
H16 C33 3.3071 no . 2_777
H16 H10A 2.8705 no . 1_666
H16 H10B 2.7428 no . 1_666
H16 H10C 3.5000 no . 1_666
H16 H32 2.7116 no . 2_777
H16 H33 3.0068 no . 2_777
H16 H36A 2.8655 no . .
H16 H36B 3.5731 no . 1_455
H17 O37 2.9634 no . 2_777
H17 C11 3.4675 no . 2_677
H17 C33 2.9800 no . 2_777
H17 H33 3.2429 no . .
H17 H33 2.3398 no . 2_777
H17 H36B 3.4434 no . 1_455
H17 H36C 3.5290 no . 1_455
H24 O19 2.5070 no . 1_655
H24 C7 3.3123 no . 2_666
H24 C9 3.4888 no . 1_655
H24 C30 3.5464 no . 2_776
H24 H5 3.1639 no . 1_655
H24 H7 2.6978 no . 2_666
H24 H8 3.5521 no . 2_666
H24 H30 2.7958 no . 2_776
H24 H31 3.3973 no . 2_776
H25 C8 3.3566 no . 2_666
H25 C14 3.1522 no . 1_544
H25 C15 2.8775 no . 1_544
H25 C16 3.5455 no . 1_544
H25 C36 3.3433 no . 1_444
H25 H7 3.5421 no . 2_666
H25 H8 2.6880 no . 2_666
H25 H10A 3.3670 no . .
H25 H14 3.2393 no . 1_544
H25 H15 2.7758 no . 1_544
H25 H31 3.1633 no . 2_776
H25 H36A 3.2340 no . 1_444
H25 H36B 2.7124 no . 1_444
H26 O38 2.7303 no . 1_444
H26 C13 3.5896 no . 2_676
H26 C15 3.4404 no . 1_444
H26 C36 3.0066 no . 1_444
H26 H10A 3.1351 no . .
H26 H13 2.6494 no . 2_676
H26 H15 3.1254 no . 1_444
H26 H36A 2.4684 no . 1_444
H26 H36B 2.6877 no . 1_444
H27 O19 3.3811 no . .
H27 N18 3.1949 no . 2_676
H27 C11 3.3095 no . 2_676
H27 C12 3.5461 no . 2_676
H27 C13 3.2176 no . 2_676
H27 C30 2.9309 no . 2_676
H27 C31 3.0407 no . 2_676
H27 H13 2.5079 no . 2_676
H27 H14 3.1512 no . 1_444
H27 H15 3.2945 no . 1_444
H27 H30 2.8873 no . 2_676
H27 H31 3.1111 no . 2_676
H28 Au1 3.1197 no . 2_676
H28 Au2 3.1211 no . 2_676
H28 C5 3.3671 no . .
H28 C11 3.2234 no . 2_676
H28 C29 3.1266 no . 2_676
H28 C30 3.0987 no . 2_676
H28 H5 3.0338 no . .
H28 H30 2.8748 no . 2_676
H30 O19 3.1579 no . 2_676
H30 N22 3.2227 no . 2_776
H30 C5 3.5128 no . 2_676
H30 C23 3.1869 no . 2_776
H30 C24 2.9756 no . 2_776
H30 C27 3.3846 no . 2_676
H30 C28 3.3777 no . 2_676
H30 H5 2.6004 no . 2_676
H30 H24 2.7958 no . 2_776
H30 H27 2.8873 no . 2_676
H30 H28 2.8748 no . 2_676
H31 C14 3.1547 no . 2_787
H31 C23 3.5349 no . 2_776
H31 C24 3.0781 no . 2_776
H31 C25 2.9297 no . 2_776
H31 C26 3.2775 no . 2_776
H31 H14 2.3431 no . 2_787
H31 H24 3.3973 no . 2_776
H31 H25 3.1633 no . 2_776
H31 H27 3.1111 no . 2_676
H32 Au1 3.4612 no . .
H32 C10 3.2233 no . 2_666
H32 C11 3.5136 no . .
H32 C16 3.4755 no . 2_777
H32 C36 3.0892 no . 2_777
H32 H10A 3.1524 no . 2_666
H32 H10B 3.2862 no . 2_666
H32 H10C 2.7169 no . 2_666
H32 H16 2.7116 no . 2_777
H32 H36A 2.9465 no . 2_777
H32 H36C 2.4520 no . 2_777
H33 O37 3.0142 no . 2_777
H33 C16 3.3126 no . 2_777
H33 C17 3.5795 no . .
H33 C17 2.9604 no . 2_777
H33 C36 3.3894 no . 2_777
H33 H16 3.0068 no . 2_777
H33 H17 3.2429 no . .
H33 H17 2.3398 no . 2_777
H33 H33 2.8933 no . 2_777
H33 H36A 3.4578 no . 2_777
H33 H36C 3.0958 no . 2_777
H36A C10 3.4793 no . 1_666
H36A C15 3.0309 no . .
H36A C16 2.8942 no . .
H36A C17 3.5732 no . .
H36A C25 3.5581 no . 1_666
H36A C26 3.1666 no . 1_666
H36A H8 3.5646 no . 2_777
H36A H10A 2.6255 no . 1_666
H36A H10C 3.5934 no . 1_666
H36A H15 3.0769 no . .
H36A H16 2.8655 no . .
H36A H25 3.2340 no . 1_666
H36A H26 2.4684 no . 1_666
H36A H32 2.9465 no . 2_777
H36A H33 3.4578 no . 2_777
H36B N18 3.5634 no . 1_655
H36B C12 2.8315 no . 1_655
H36B C13 2.9827 no . 1_655
H36B C14 3.1900 no . 1_655
H36B C15 3.2074 no . 1_655
H36B C16 3.0483 no . 1_655
H36B C17 2.9269 no . 1_655
H36B C25 3.3458 no . 1_666
H36B C26 3.3234 no . 1_666
H36B H8 3.5278 no . 2_777
H36B H13 3.5068 no . 1_655
H36B H16 3.5731 no . 1_655
H36B H17 3.4434 no . 1_655
H36B H25 2.7124 no . 1_666
H36B H26 2.6877 no . 1_666
H36C Au1 3.1813 no . 2_777
H36C C11 3.2261 no . 2_777
H36C C17 3.4122 no . 1_655
H36C C32 3.0892 no . 2_777
H36C C33 3.4265 no . 2_777
H36C H8 3.1495 no . 2_777
H36C H10A 3.4165 no . 1_666
H36C H17 3.5290 no . 1_655
H36C H32 2.4520 no . 2_777
H36C H33 3.0958 no . 2_777

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_SKR-423-after
_database_code_depnum_ccdc_archive 'CCDC 987281'
_audit_update_record             
;
2014-09-01 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H12 Au N O2'
_chemical_formula_moiety         'C15 H12 Au N O2'
_chemical_formula_weight         435.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.0552(5)
_cell_length_b                   7.0297(6)
_cell_length_c                   15.9689(14)
_cell_angle_alpha                96.315(3)
_cell_angle_beta                 93.979(3)
_cell_angle_gamma                90.279(3)
_cell_volume                     673.93(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6066
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.037
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408.00
_exptl_absorpt_coefficient_mu    10.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_T_max  0.667

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            5525
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2516
_reflns_number_gt                2369
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1330
_refine_ls_number_restraints     147
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2516
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0515P)²+12.1527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         5.160
_refine_diff_density_min         -2.800
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.41733(6) 0.32079(5) 0.04900(2) 0.02985(19) Uani 1.0 2 d . . .
O18 O 1.1588(12) 0.2486(11) 0.4059(5) 0.0299(13) Uani 1.0 2 d . . .
O19 O 0.8404(12) 0.2822(13) 0.4695(5) 0.0364(16) Uani 1.0 2 d . . .
N17 N 0.0677(15) 0.2700(13) -0.1066(6) 0.0311(16) Uani 1.0 2 d . . .
C2 C 0.6120(18) 0.3233(14) 0.1593(7) 0.0271(16) Uani 1.0 2 d . . .
C3 C 0.5165(16) 0.3866(14) 0.2351(7) 0.0256(15) Uani 1.0 2 d . . .
C4 C 0.6220(15) 0.3702(13) 0.3141(7) 0.0233(14) Uani 1.0 2 d . . .
C5 C 0.8338(15) 0.2964(13) 0.3206(7) 0.0214(13) Uani 1.0 2 d . . .
C6 C 0.9388(16) 0.2395(13) 0.2462(7) 0.0233(14) Uani 1.0 2 d . . .
C7 C 0.8267(17) 0.2522(14) 0.1674(7) 0.0265(15) Uani 1.0 2 d . . .
C8 C 0.9401(16) 0.2745(14) 0.4058(7) 0.0254(14) Uani 1.0 2 d . . .
C9 C 1.2691(18) 0.2223(16) 0.4872(8) 0.032(2) Uani 1.0 2 d . . .
C10 C 0.201(2) 0.2946(17) -0.0496(8) 0.036(3) Uani 1.0 2 d . . .
C11 C -0.0875(17) 0.2299(14) -0.1751(7) 0.0267(15) Uani 1.0 2 d . . .
C12 C -0.2913(18) 0.1502(14) -0.1630(7) 0.0287(16) Uani 1.0 2 d . . .
C13 C -0.4393(18) 0.1072(15) -0.2332(8) 0.0317(16) Uani 1.0 2 d . . .
C14 C -0.3828(19) 0.1436(15) -0.3119(8) 0.0327(17) Uani 1.0 2 d . . .
C15 C -0.1774(18) 0.2254(15) -0.3225(7) 0.0311(16) Uani 1.0 2 d . . .
C16 C -0.0294(18) 0.2685(14) -0.2534(7) 0.0277(16) Uani 1.0 2 d . . .
H3 H 0.3742 0.4429 0.2322 0.0307 Uiso 1.0 2 calc R . .
H4 H 0.5489 0.4096 0.3637 0.0279 Uiso 1.0 2 calc R . .
H6 H 1.0857 0.1926 0.2494 0.0280 Uiso 1.0 2 calc R . .
H7 H 0.8990 0.2111 0.1177 0.0318 Uiso 1.0 2 calc R . .
H9A H 1.2160 0.1033 0.5060 0.0389 Uiso 1.0 2 calc R . .
H9B H 1.2367 0.3305 0.5284 0.0389 Uiso 1.0 2 calc R . .
H9C H 1.4293 0.2155 0.4820 0.0389 Uiso 1.0 2 calc R . .
H12 H -0.3286 0.1257 -0.1084 0.0345 Uiso 1.0 2 calc R . .
H13 H -0.5800 0.0525 -0.2267 0.0380 Uiso 1.0 2 calc R . .
H14 H -0.4845 0.1127 -0.3595 0.0393 Uiso 1.0 2 calc R . .
H15 H -0.1399 0.2512 -0.3770 0.0373 Uiso 1.0 2 calc R . .
H16 H 0.1110 0.3240 -0.2597 0.0333 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 C2 2.049(11) yes . .
Au1 C10 1.969(12) yes . .
O18 C8 1.338(12) yes . .
O18 C9 1.448(14) yes . .
O19 C8 1.214(14) yes . .
N17 C10 1.172(15) yes . .
N17 C11 1.395(14) yes . .
C2 C3 1.406(15) yes . .
C2 C7 1.398(15) yes . .
C3 C4 1.390(15) yes . .
C4 C5 1.387(13) yes . .
C5 C6 1.407(15) yes . .
C5 C8 1.488(15) yes . .
C6 C7 1.400(15) yes . .
C11 C12 1.387(15) yes . .
C11 C16 1.377(16) yes . .
C12 C13 1.390(15) yes . .
C13 C14 1.376(17) yes . .
C14 C15 1.397(16) yes . .
C15 C16 1.378(15) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 Au1 C10 171.7(5) yes . . .
C8 O18 C9 115.3(9) yes . . .
C10 N17 C11 176.8(11) yes . . .
Au1 C2 C3 117.7(8) yes . . .
Au1 C2 C7 125.9(8) yes . . .
C3 C2 C7 116.2(10) yes . . .
C2 C3 C4 122.6(9) yes . . .
C3 C4 C5 120.2(10) yes . . .
C4 C5 C6 118.8(9) yes . . .
C4 C5 C8 119.1(9) yes . . .
C6 C5 C8 122.1(9) yes . . .
C5 C6 C7 119.9(9) yes . . .
C2 C7 C6 122.1(10) yes . . .
O18 C8 O19 122.9(10) yes . . .
O18 C8 C5 113.3(9) yes . . .
O19 C8 C5 123.9(9) yes . . .
Au1 C10 N17 176.3(11) yes . . .
N17 C11 C12 119.7(10) yes . . .
N17 C11 C16 118.0(10) yes . . .
C12 C11 C16 122.3(10) yes . . .
C11 C12 C13 118.1(11) yes . . .
C12 C13 C14 120.3(11) yes . . .
C13 C14 C15 120.7(10) yes . . .
C14 C15 C16 119.5(11) yes . . .
C11 C16 C15 119.2(10) yes . . .
C2 C3 H3 118.704 no . . .
C4 C3 H3 118.694 no . . .
C3 C4 H4 119.884 no . . .
C5 C4 H4 119.881 no . . .
C5 C6 H6 120.035 no . . .
C7 C6 H6 120.016 no . . .
C2 C7 H7 118.932 no . . .
C6 C7 H7 118.927 no . . .
O18 C9 H9A 109.473 no . . .
O18 C9 H9B 109.471 no . . .
O18 C9 H9C 109.472 no . . .
H9A C9 H9B 109.470 no . . .
H9A C9 H9C 109.472 no . . .
H9B C9 H9C 109.470 no . . .
C11 C12 H12 120.949 no . . .
C13 C12 H12 120.954 no . . .
C12 C13 H13 119.859 no . . .
C14 C13 H13 119.870 no . . .
C13 C14 H14 119.666 no . . .
C15 C14 H14 119.662 no . . .
C14 C15 H15 120.245 no . . .
C16 C15 H15 120.247 no . . .
C11 C16 H16 120.405 no . . .
C15 C16 H16 120.415 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 O18 C8 O19 2.4(13) no . . . .
C9 O18 C8 C5 -178.7(7) no . . . .
Au1 C2 C3 C4 171.0(6) no . . . .
Au1 C2 C7 C6 -172.5(6) no . . . .
C3 C2 C7 C6 1.7(14) no . . . .
C7 C2 C3 C4 -3.7(14) no . . . .
C2 C3 C4 C5 2.8(14) no . . . .
C3 C4 C5 C6 0.2(13) no . . . .
C3 C4 C5 C8 -178.1(8) no . . . .
C4 C5 C6 C7 -2.1(13) no . . . .
C4 C5 C8 O18 -164.2(8) no . . . .
C4 C5 C8 O19 14.7(14) no . . . .
C6 C5 C8 O18 17.6(12) no . . . .
C6 C5 C8 O19 -163.5(9) no . . . .
C8 C5 C6 C7 176.1(8) no . . . .
C5 C6 C7 C2 1.1(14) no . . . .
N17 C11 C12 C13 -178.2(8) no . . . .
N17 C11 C16 C15 178.2(8) no . . . .
C12 C11 C16 C15 -0.5(15) no . . . .
C16 C11 C12 C13 0.5(14) no . . . .
C11 C12 C13 C14 0.0(14) no . . . .
C12 C13 C14 C15 -0.5(15) no . . . .
C13 C14 C15 C16 0.6(15) no . . . .
C14 C15 C16 C11 -0.1(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O18 C6 2.788(13) no . .
O19 C4 2.861(13) no . .
O19 C9 2.633(13) no . .
C2 C5 2.847(15) no . .
C3 C6 2.765(14) no . .
C4 C7 2.774(15) no . .
C10 C12 3.466(15) no . .
C10 C16 3.437(16) no . .
C11 C14 2.737(15) no . .
C12 C15 2.789(17) no . .
C13 C16 2.777(16) no . .
Au1 Au1 3.2955(6) no . 2_665
Au1 C10 3.548(12) no . 2_665
O18 C4 3.402(13) no . 1_655
O18 C14 3.332(13) no . 2_655
O18 C15 3.455(13) no . 2_655
O19 C9 3.517(13) no . 1_455
O19 C9 3.550(14) no . 2_766
O19 C15 3.397(15) no . 1_656
C2 C10 3.585(17) no . 2_665
C2 C13 3.545(16) no . 2_555
C3 C13 3.497(14) no . 2_555
C3 C13 3.594(14) no . 2_565
C3 C14 3.513(14) no . 2_565
C4 O18 3.402(13) no . 1_455
C5 C16 3.575(14) no . 2_665
C6 C11 3.512(13) no . 2_655
C6 C16 3.488(14) no . 2_665
C9 O19 3.517(13) no . 1_655
C9 O19 3.550(14) no . 2_766
C10 Au1 3.548(12) no . 2_665
C10 C2 3.585(17) no . 2_665
C11 C6 3.512(13) no . 2_655
C13 C2 3.545(16) no . 2_555
C13 C3 3.497(14) no . 2_555
C13 C3 3.594(14) no . 2_565
C14 O18 3.332(13) no . 2_655
C14 C3 3.513(14) no . 2_565
C15 O18 3.455(13) no . 2_655
C15 O19 3.397(15) no . 1_454
C16 C5 3.575(14) no . 2_665
C16 C6 3.488(14) no . 2_665
Au1 H3 2.9871 no . .
Au1 H7 3.1729 no . .
O18 H6 2.4948 no . .
O19 H4 2.5903 no . .
O19 H9A 2.6646 no . .
O19 H9B 2.5233 no . .
O19 H9C 3.5935 no . .
N17 H12 2.5981 no . .
N17 H16 2.5454 no . .
C2 H4 3.3016 no . .
C2 H6 3.2991 no . .
C3 H7 3.2440 no . .
C4 H6 3.2647 no . .
C5 H3 3.2557 no . .
C5 H7 3.2818 no . .
C6 H4 3.2669 no . .
C7 H3 3.2408 no . .
C8 H4 2.6283 no . .
C8 H6 2.7095 no . .
C8 H9A 2.6213 no . .
C8 H9B 2.5590 no . .
C8 H9C 3.1700 no . .
C10 H12 3.4456 no . .
C10 H16 3.3914 no . .
C11 H13 3.2443 no . .
C11 H15 3.2375 no . .
C12 H14 3.2546 no . .
C12 H16 3.2737 no . .
C13 H15 3.2646 no . .
C14 H12 3.2604 no . .
C14 H16 3.2601 no . .
C15 H13 3.2653 no . .
C16 H12 3.2757 no . .
C16 H14 3.2529 no . .
H3 H4 2.3195 no . .
H6 H7 2.3349 no . .
H12 H13 2.3520 no . .
H13 H14 2.3192 no . .
H14 H15 2.3453 no . .
H15 H16 2.3378 no . .
Au1 H7 3.5056 no . 1_455
Au1 H12 3.2190 no . 1_655
Au1 H12 3.4276 no . 2_555
O18 H3 3.5467 no . 1_655
O18 H4 2.7712 no . 1_655
O18 H14 3.2754 no . 2_655
O18 H15 3.4930 no . 2_655
O18 H15 3.5980 no . 2_665
O19 H9A 2.8030 no . 2_756
O19 H9B 2.7614 no . 2_766
O19 H9C 2.5564 no . 1_455
O19 H15 2.4790 no . 1_656
N17 H7 3.3751 no . 2_655
N17 H13 3.2428 no . 1_655
C2 H12 3.5717 no . 2_555
C2 H13 2.9705 no . 2_555
C2 H16 3.2002 no . 2_665
C3 H6 2.9726 no . 1_455
C3 H13 3.1024 no . 2_555
C3 H16 3.0060 no . 2_665
C4 H6 3.5190 no . 1_455
C4 H9B 3.1633 no . 2_766
C4 H9C 3.2866 no . 1_455
C4 H13 3.1419 no . 2_555
C4 H16 2.9256 no . 2_665
C5 H9B 3.4109 no . 2_766
C5 H13 3.0756 no . 2_555
C5 H16 2.9644 no . 2_665
C6 H3 3.0266 no . 1_655
C6 H13 2.9585 no . 2_555
C6 H16 3.0699 no . 2_665
C7 H13 2.8862 no . 2_555
C7 H16 3.1839 no . 2_665
C8 H9A 3.3034 no . 2_756
C8 H9B 3.0822 no . 2_766
C8 H9C 3.4407 no . 1_455
C8 H15 3.5558 no . 1_656
C9 H4 3.0828 no . 1_655
C9 H4 3.4403 no . 2_766
C9 H14 2.9549 no . 1_756
C9 H14 3.2779 no . 2_655
C9 H15 3.3962 no . 1_656
C10 H7 3.4398 no . 1_455
C10 H12 3.2506 no . 1_655
C10 H13 3.4844 no . 1_655
C11 H3 3.0686 no . 2_565
C11 H6 3.0750 no . 2_655
C11 H7 3.5032 no . 2_655
C11 H13 3.4407 no . 1_655
C12 H3 3.2073 no . 2_565
C12 H6 2.9659 no . 2_655
C12 H7 3.5839 no . 2_655
C13 H3 3.1832 no . 2_565
C13 H6 3.0158 no . 2_655
C13 H16 3.1527 no . 1_455
C14 H3 3.0409 no . 2_565
C14 H4 3.4707 no . 2_565
C14 H6 3.1824 no . 2_655
C14 H9A 3.5924 no . 2_655
C14 H9C 3.4974 no . 1_354
C14 H9C 3.4936 no . 2_655
C14 H16 3.4438 no . 1_455
C15 H3 2.9091 no . 2_565
C15 H4 3.5066 no . 2_565
C15 H6 3.3143 no . 2_655
C15 H9A 3.5196 no . 2_655
C16 H3 2.9291 no . 2_565
C16 H6 3.2650 no . 2_655
C16 H13 3.1480 no . 1_655
H3 O18 3.5467 no . 1_455
H3 C6 3.0266 no . 1_455
H3 C11 3.0686 no . 2_565
H3 C12 3.2073 no . 2_565
H3 C13 3.1832 no . 2_565
H3 C14 3.0409 no . 2_565
H3 C15 2.9091 no . 2_565
H3 C16 2.9291 no . 2_565
H3 H6 2.5236 no . 1_455
H3 H7 3.5846 no . 1_455
H3 H14 3.5682 no . 2_565
H3 H15 3.3724 no . 2_565
H3 H16 3.4024 no . 2_565
H3 H16 3.4923 no . 2_665
H4 O18 2.7712 no . 1_455
H4 C9 3.0828 no . 1_455
H4 C9 3.4403 no . 2_766
H4 C14 3.4707 no . 2_565
H4 C15 3.5066 no . 2_565
H4 H6 3.4869 no . 1_455
H4 H9B 3.4361 no . 1_455
H4 H9B 2.6394 no . 2_766
H4 H9C 2.5895 no . 1_455
H4 H9C 3.4000 no . 2_766
H4 H14 3.3896 no . 2_565
H4 H15 3.4470 no . 2_565
H4 H16 3.4096 no . 2_665
H6 C3 2.9726 no . 1_655
H6 C4 3.5190 no . 1_655
H6 C11 3.0750 no . 2_655
H6 C12 2.9659 no . 2_655
H6 C13 3.0158 no . 2_655
H6 C14 3.1824 no . 2_655
H6 C15 3.3143 no . 2_655
H6 C16 3.2650 no . 2_655
H6 H3 2.5236 no . 1_655
H6 H4 3.4869 no . 1_655
H6 H12 3.4098 no . 2_655
H6 H13 3.4828 no . 2_555
H6 H13 3.4821 no . 2_655
H6 H16 3.5968 no . 2_665
H7 Au1 3.5056 no . 1_655
H7 N17 3.3751 no . 2_655
H7 C10 3.4398 no . 1_655
H7 C11 3.5032 no . 2_655
H7 C12 3.5839 no . 2_655
H7 H3 3.5846 no . 1_655
H7 H12 3.5262 no . 2_655
H7 H13 3.3671 no . 2_555
H9A O19 2.8030 no . 2_756
H9A C8 3.3034 no . 2_756
H9A C14 3.5924 no . 2_655
H9A C15 3.5196 no . 2_655
H9A H9A 2.9703 no . 2_756
H9A H9C 3.1233 no . 2_856
H9A H14 2.7072 no . 1_756
H9A H14 3.1921 no . 2_655
H9A H15 3.0610 no . 1_656
H9A H15 3.0648 no . 2_655
H9B O19 2.7614 no . 2_766
H9B C4 3.1633 no . 2_766
H9B C5 3.4109 no . 2_766
H9B C8 3.0822 no . 2_766
H9B H4 3.4361 no . 1_655
H9B H4 2.6394 no . 2_766
H9B H14 2.9329 no . 1_756
H9B H15 2.9055 no . 1_656
H9B H16 3.5239 no . 1_656
H9C O19 2.5564 no . 1_655
H9C C4 3.2866 no . 1_655
H9C C8 3.4407 no . 1_655
H9C C14 3.4974 no . 1_756
H9C C14 3.4936 no . 2_655
H9C H4 2.5895 no . 1_655
H9C H4 3.4000 no . 2_766
H9C H9A 3.1233 no . 2_856
H9C H9C 3.2528 no . 2_856
H9C H14 2.7237 no . 1_756
H9C H14 2.8920 no . 2_655
H9C H15 3.3153 no . 1_756
H12 Au1 3.2190 no . 1_455
H12 Au1 3.4276 no . 2_555
H12 C2 3.5717 no . 2_555
H12 C10 3.2506 no . 1_455
H12 H6 3.4098 no . 2_655
H12 H7 3.5262 no . 2_655
H13 N17 3.2428 no . 1_455
H13 C2 2.9705 no . 2_555
H13 C3 3.1024 no . 2_555
H13 C4 3.1419 no . 2_555
H13 C5 3.0756 no . 2_555
H13 C6 2.9585 no . 2_555
H13 C7 2.8862 no . 2_555
H13 C10 3.4844 no . 1_455
H13 C11 3.4407 no . 1_455
H13 C16 3.1480 no . 1_455
H13 H6 3.4828 no . 2_555
H13 H6 3.4821 no . 2_655
H13 H7 3.3671 no . 2_555
H13 H16 2.7458 no . 1_455
H14 O18 3.2754 no . 2_655
H14 C9 2.9549 no . 1_354
H14 C9 3.2779 no . 2_655
H14 H3 3.5682 no . 2_565
H14 H4 3.3896 no . 2_565
H14 H9A 2.7072 no . 1_354
H14 H9A 3.1921 no . 2_655
H14 H9B 2.9329 no . 1_354
H14 H9C 2.7237 no . 1_354
H14 H9C 2.8920 no . 2_655
H14 H16 3.2868 no . 1_455
H15 O18 3.4930 no . 2_655
H15 O18 3.5980 no . 2_665
H15 O19 2.4790 no . 1_454
H15 C8 3.5558 no . 1_454
H15 C9 3.3962 no . 1_454
H15 H3 3.3724 no . 2_565
H15 H4 3.4470 no . 2_565
H15 H9A 3.0610 no . 1_454
H15 H9A 3.0648 no . 2_655
H15 H9B 2.9055 no . 1_454
H15 H9C 3.3153 no . 1_354
H16 C2 3.2002 no . 2_665
H16 C3 3.0060 no . 2_665
H16 C4 2.9256 no . 2_665
H16 C5 2.9644 no . 2_665
H16 C6 3.0699 no . 2_665
H16 C7 3.1839 no . 2_665
H16 C13 3.1527 no . 1_655
H16 C14 3.4438 no . 1_655
H16 H3 3.4024 no . 2_565
H16 H3 3.4923 no . 2_665
H16 H4 3.4096 no . 2_665
H16 H6 3.5968 no . 2_665
H16 H9B 3.5239 no . 1_454
H16 H13 2.7458 no . 1_655
H16 H14 3.2868 no . 1_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       Luminescent
