

data_global

data_3
#TrackingRef '19832_web_deposit_cif_file_0_AlbaCollado_1366884574.3.cif'


# start Validation Reply Form

_vrf_RFACR01_3                   
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: Problematic compound - over 20 were tried, best result presented.
;
_vrf_PLAT084_3                   
;
PROBLEM: High wR2 Value ................................. 0.52
RESPONSE: Problematic compound - over 20 were tried, best result presented.
;



_chemical_formula_sum            'C27 H37 Au Cl2 N2'
_chemical_formula_moiety         'C27 H37 Au Cl2 N2'
_chemical_formula_weight         657.48
_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                   9.363(4)
_cell_length_b                   9.547(4)
_cell_length_c                   17.518(8)
_cell_angle_alpha                88.664(12)
_cell_angle_beta                 87.459(13)
_cell_angle_gamma                61.355(7)
_cell_volume                     1372.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4437
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      25.34
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652.00
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_T_max  0.511

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.353
_diffrn_reflns_number            8753
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_theta_max         25.35
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_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             4839
_reflns_number_gt                1891
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1977
_refine_ls_wR_factor_ref         0.5165
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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         6.810
_refine_diff_density_min         -4.280
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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 0.33170(13) 0.05253(11) 0.23330(6) 0.0368(4) Uani 1.0 2 d . . .
Cl1 Cl 0.4722(10) -0.1707(8) 0.3002(5) 0.049(3) Uani 1.0 2 d . . .
Cl2 Cl 0.1710(10) 0.2740(9) 0.1661(5) 0.053(3) Uani 1.0 2 d . . .
N2 N 0.136(3) 1.044(2) 0.6892(13) 0.027(7) Uani 1.0 2 d . . .
N5 N 0.180(3) 0.959(3) 0.8079(14) 0.032(7) Uani 1.0 2 d . . .
C1 C 0.235(5) 1.007(4) 0.741(2) 0.063(13) Uani 1.0 2 d . . .
C3 C 0.019(4) 1.029(3) 0.7093(17) 0.038(9) Uani 1.0 2 d . . .
C4 C 0.071(4) 0.955(3) 0.7868(15) 0.026(8) Uani 1.0 2 d . . .
C6 C 0.169(4) 1.087(3) 0.6144(16) 0.032(9) Uani 1.0 2 d . . .
C7 C 0.138(4) 1.240(3) 0.5977(17) 0.037(9) Uani 1.0 2 d . . .
C8 C 0.164(4) 1.286(3) 0.5270(16) 0.029(8) Uani 1.0 2 d . . .
C9 C 0.240(4) 1.163(3) 0.4689(18) 0.043(10) Uani 1.0 2 d . . .
C10 C 0.262(4) 1.018(3) 0.4823(19) 0.046(11) Uani 1.0 2 d . . .
C11 C 0.238(4) 0.959(3) 0.5577(18) 0.041(10) Uani 1.0 2 d . . .
C12 C 0.061(5) 1.368(4) 0.667(2) 0.054(12) Uani 1.0 2 d . . .
C13 C -0.124(5) 1.431(4) 0.665(2) 0.058(12) Uani 1.0 2 d . . .
C14 C 0.105(4) 1.498(3) 0.6575(17) 0.039(9) Uani 1.0 2 d . . .
C15 C 0.265(4) 0.798(3) 0.5746(16) 0.031(8) Uani 1.0 2 d . . .
C16 C 0.224(5) 0.711(4) 0.509(2) 0.074(15) Uani 1.0 2 d . . .
C17 C 0.447(4) 0.693(3) 0.5961(17) 0.039(9) Uani 1.0 2 d . . .
C18 C 0.266(3) 0.910(3) 0.8819(15) 0.025(7) Uani 1.0 2 d . . .
C19 C 0.378(3) 0.758(3) 0.8887(15) 0.026(8) Uani 1.0 2 d . . .
C20 C 0.459(4) 0.729(4) 0.9614(19) 0.052(11) Uani 1.0 2 d . . .
C21 C 0.403(4) 0.842(3) 1.0188(19) 0.043(10) Uani 1.0 2 d . . .
C22 C 0.287(4) 0.990(3) 1.0064(18) 0.036(9) Uani 1.0 2 d . . .
C23 C 0.212(4) 1.039(3) 0.9314(16) 0.028(8) Uani 1.0 2 d . . .
C24 C 0.439(4) 0.620(3) 0.8286(18) 0.040(10) Uani 1.0 2 d . . .
C25 C 0.303(4) 0.564(3) 0.8340(17) 0.037(9) Uani 1.0 2 d . . .
C26 C 0.607(5) 0.486(4) 0.829(2) 0.059(12) Uani 1.0 2 d . . .
C27 C 0.075(4) 1.200(3) 0.9230(18) 0.036(9) Uani 1.0 2 d . . .
C28 C -0.050(4) 1.275(4) 0.9813(19) 0.050(11) Uani 1.0 2 d . . .
C29 C 0.164(4) 1.307(4) 0.9038(19) 0.053(12) Uani 1.0 2 d . . .
H1 H 0.3350 1.0109 0.7358 0.0762 Uiso 1.0 2 calc R . .
H3 H -0.0782 1.0564 0.6835 0.0451 Uiso 1.0 2 calc R . .
H4 H 0.0153 0.9086 0.8154 0.0318 Uiso 1.0 2 calc R . .
H8 H 0.1325 1.3942 0.5158 0.0353 Uiso 1.0 2 calc R . .
H9 H 0.2743 1.1880 0.4210 0.0512 Uiso 1.0 2 calc R . .
H10 H 0.2956 0.9459 0.4404 0.0557 Uiso 1.0 2 calc R . .
H12 H 0.1015 1.3117 0.7168 0.0644 Uiso 1.0 2 calc R . .
H13A H -0.1635 1.4833 0.6162 0.0693 Uiso 1.0 2 calc R . .
H13B H -0.1785 1.5071 0.7069 0.0693 Uiso 1.0 2 calc R . .
H13C H -0.1471 1.3411 0.6717 0.0693 Uiso 1.0 2 calc R . .
H14A H 0.0640 1.5534 0.6091 0.0465 Uiso 1.0 2 calc R . .
H14B H 0.2235 1.4517 0.6571 0.0465 Uiso 1.0 2 calc R . .
H14C H 0.0560 1.5731 0.6999 0.0465 Uiso 1.0 2 calc R . .
H15 H 0.1959 0.8047 0.6208 0.0368 Uiso 1.0 2 calc R . .
H16A H 0.2908 0.7013 0.4630 0.0886 Uiso 1.0 2 calc R . .
H16B H 0.1082 0.7735 0.4975 0.0886 Uiso 1.0 2 calc R . .
H16C H 0.2462 0.6043 0.5267 0.0886 Uiso 1.0 2 calc R . .
H17A H 0.4690 0.7395 0.6408 0.0468 Uiso 1.0 2 calc R . .
H17B H 0.5190 0.6908 0.5530 0.0468 Uiso 1.0 2 calc R . .
H17C H 0.4683 0.5847 0.6081 0.0468 Uiso 1.0 2 calc R . .
H20 H 0.5523 0.6284 0.9696 0.0630 Uiso 1.0 2 calc R . .
H21 H 0.4496 0.8142 1.0677 0.0512 Uiso 1.0 2 calc R . .
H22 H 0.2512 1.0658 1.0465 0.0431 Uiso 1.0 2 calc R . .
H24 H 0.4287 0.6719 0.7774 0.0481 Uiso 1.0 2 calc R . .
H25A H 0.3132 0.5042 0.8816 0.0445 Uiso 1.0 2 calc R . .
H25B H 0.3169 0.4955 0.7904 0.0445 Uiso 1.0 2 calc R . .
H25C H 0.1944 0.6578 0.8335 0.0445 Uiso 1.0 2 calc R . .
H26A H 0.6248 0.4301 0.8786 0.0711 Uiso 1.0 2 calc R . .
H26B H 0.6849 0.5267 0.8218 0.0711 Uiso 1.0 2 calc R . .
H26C H 0.6236 0.4112 0.7881 0.0711 Uiso 1.0 2 calc R . .
H27 H 0.0188 1.1990 0.8758 0.0436 Uiso 1.0 2 calc R . .
H28A H -0.0009 1.2809 1.0285 0.0598 Uiso 1.0 2 calc R . .
H28B H -0.1069 1.2121 0.9905 0.0598 Uiso 1.0 2 calc R . .
H28C H -0.1278 1.3826 0.9647 0.0598 Uiso 1.0 2 calc R . .
H29A H 0.2180 1.3139 0.9492 0.0639 Uiso 1.0 2 calc R . .
H29B H 0.0828 1.4150 0.8886 0.0639 Uiso 1.0 2 calc R . .
H29C H 0.2452 1.2580 0.8619 0.0639 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    SIR97
_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 Cl1 2.231(7) yes . .
Au1 Cl2 2.261(7) yes . .
N2 C1 1.24(5) yes . .
N2 C3 1.21(5) yes . .
N2 C6 1.43(4) yes . .
N5 C1 1.42(5) yes . .
N5 C4 1.13(5) yes . .
N5 C18 1.50(4) yes . .
C1 C4 1.97(6) yes . .
C3 C4 1.50(4) yes . .
C6 C7 1.37(4) yes . .
C6 C11 1.47(4) yes . .
C7 C8 1.35(4) yes . .
C7 C12 1.62(5) yes . .
C8 C9 1.45(4) yes . .
C9 C10 1.32(5) yes . .
C10 C11 1.47(5) yes . .
C11 C15 1.46(4) yes . .
C12 C13 1.54(6) yes . .
C12 C14 1.48(6) yes . .
C15 C16 1.60(6) yes . .
C15 C17 1.57(4) yes . .
C18 C19 1.33(3) yes . .
C18 C23 1.39(4) yes . .
C19 C20 1.46(5) yes . .
C19 C24 1.57(4) yes . .
C20 C21 1.39(5) yes . .
C21 C22 1.32(4) yes . .
C22 C23 1.48(4) yes . .
C23 C27 1.47(3) yes . .
C24 C25 1.61(6) yes . .
C24 C26 1.48(4) yes . .
C27 C28 1.43(4) yes . .
C27 C29 1.63(6) yes . .
C1 H1 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15 1.000 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 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
Cl1 Au1 Cl2 175.0(4) yes . . .
C1 N2 C3 112(3) yes . . .
C1 N2 C6 122(3) yes . . .
C3 N2 C6 126(3) yes . . .
C1 N5 C4 101(3) yes . . .
C1 N5 C18 126(3) yes . . .
C4 N5 C18 133(3) yes . . .
N2 C1 N5 111(4) yes . . .
N2 C1 C4 77(3) yes . . .
N5 C1 C4 34.1(18) yes . . .
N2 C3 C4 100(3) yes . . .
N5 C4 C1 45(2) yes . . .
N5 C4 C3 114(3) yes . . .
C1 C4 C3 70(3) yes . . .
N2 C6 C7 121(3) yes . . .
N2 C6 C11 116(3) yes . . .
C7 C6 C11 122(3) yes . . .
C6 C7 C8 123(3) yes . . .
C6 C7 C12 116(3) yes . . .
C8 C7 C12 121(3) yes . . .
C7 C8 C9 118(3) yes . . .
C8 C9 C10 120(3) yes . . .
C9 C10 C11 124(3) yes . . .
C6 C11 C10 112(3) yes . . .
C6 C11 C15 123(3) yes . . .
C10 C11 C15 126(3) yes . . .
C7 C12 C13 105(3) yes . . .
C7 C12 C14 111(3) yes . . .
C13 C12 C14 112(3) yes . . .
C11 C15 C16 117(3) yes . . .
C11 C15 C17 108(3) yes . . .
C16 C15 C17 109(2) yes . . .
N5 C18 C19 117(3) yes . . .
N5 C18 C23 111.2(18) yes . . .
C19 C18 C23 132(3) yes . . .
C18 C19 C20 111(3) yes . . .
C18 C19 C24 129(3) yes . . .
C20 C19 C24 119.4(19) yes . . .
C19 C20 C21 122(3) yes . . .
C20 C21 C22 121(3) yes . . .
C21 C22 C23 121(3) yes . . .
C18 C23 C22 111.7(19) yes . . .
C18 C23 C27 128(3) yes . . .
C22 C23 C27 119(3) yes . . .
C19 C24 C25 104(3) yes . . .
C19 C24 C26 121(3) yes . . .
C25 C24 C26 113(3) yes . . .
C23 C27 C28 123(3) yes . . .
C23 C27 C29 103(3) yes . . .
C28 C27 C29 110(3) yes . . .
N2 C1 H1 124.419 no . . .
N5 C1 H1 124.411 no . . .
C4 C1 H1 157.813 no . . .
N2 C3 H3 129.985 no . . .
C4 C3 H3 129.983 no . . .
N5 C4 H4 122.827 no . . .
C1 C4 H4 164.916 no . . .
C3 C4 H4 122.825 no . . .
C7 C8 H8 121.149 no . . .
C9 C8 H8 121.144 no . . .
C8 C9 H9 119.831 no . . .
C10 C9 H9 119.829 no . . .
C9 C10 H10 117.848 no . . .
C11 C10 H10 117.846 no . . .
C7 C12 H12 109.375 no . . .
C13 C12 H12 109.372 no . . .
C14 C12 H12 109.374 no . . .
C12 C13 H13A 109.469 no . . .
C12 C13 H13B 109.473 no . . .
C12 C13 H13C 109.470 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.480 no . . .
H13B C13 H13C 109.467 no . . .
C12 C14 H14A 109.470 no . . .
C12 C14 H14B 109.472 no . . .
C12 C14 H14C 109.470 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.471 no . . .
H14B C14 H14C 109.475 no . . .
C11 C15 H15 107.452 no . . .
C16 C15 H15 107.449 no . . .
C17 C15 H15 107.457 no . . .
C15 C16 H16A 109.469 no . . .
C15 C16 H16B 109.475 no . . .
C15 C16 H16C 109.467 no . . .
H16A C16 H16B 109.470 no . . .
H16A C16 H16C 109.474 no . . .
H16B C16 H16C 109.473 no . . .
C15 C17 H17A 109.471 no . . .
C15 C17 H17B 109.470 no . . .
C15 C17 H17C 109.472 no . . .
H17A C17 H17B 109.467 no . . .
H17A C17 H17C 109.478 no . . .
H17B C17 H17C 109.469 no . . .
C19 C20 H20 118.991 no . . .
C21 C20 H20 118.990 no . . .
C20 C21 H21 119.560 no . . .
C22 C21 H21 119.560 no . . .
C21 C22 H22 119.312 no . . .
C23 C22 H22 119.317 no . . .
C19 C24 H24 105.906 no . . .
C25 C24 H24 105.902 no . . .
C26 C24 H24 105.904 no . . .
C24 C25 H25A 109.468 no . . .
C24 C25 H25B 109.469 no . . .
C24 C25 H25C 109.472 no . . .
H25A C25 H25B 109.473 no . . .
H25A C25 H25C 109.474 no . . .
H25B C25 H25C 109.470 no . . .
C24 C26 H26A 109.474 no . . .
C24 C26 H26B 109.472 no . . .
C24 C26 H26C 109.472 no . . .
H26A C26 H26B 109.474 no . . .
H26A C26 H26C 109.467 no . . .
H26B C26 H26C 109.469 no . . .
C23 C27 H27 106.700 no . . .
C28 C27 H27 106.703 no . . .
C29 C27 H27 106.696 no . . .
C27 C28 H28A 109.470 no . . .
C27 C28 H28B 109.471 no . . .
C27 C28 H28C 109.472 no . . .
H28A C28 H28B 109.474 no . . .
H28A C28 H28C 109.468 no . . .
H28B C28 H28C 109.471 no . . .
C27 C29 H29A 109.472 no . . .
C27 C29 H29B 109.471 no . . .
C27 C29 H29C 109.472 no . . .
H29A C29 H29B 109.469 no . . .
H29A C29 H29C 109.470 no . . .
H29B C29 H29C 109.474 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
C1 N2 C3 C4 -6(3) no . . . .
C3 N2 C1 N5 -0(4) no . . . .
C3 N2 C1 C4 4(2) no . . . .
C1 N2 C6 C7 -84(3) no . . . .
C1 N2 C6 C11 95(4) no . . . .
C6 N2 C1 N5 -176.2(18) no . . . .
C6 N2 C1 C4 -172(2) no . . . .
C3 N2 C6 C7 101(4) no . . . .
C3 N2 C6 C11 -80(3) no . . . .
C6 N2 C3 C4 170.2(18) no . . . .
C1 N5 C4 C1 0.0(12) no . . . .
C1 N5 C4 C3 -11(3) no . . . .
C4 N5 C1 N2 8(3) no . . . .
C4 N5 C1 C4 -0.0(11) no . . . .
C1 N5 C18 C19 -86(4) no . . . .
C1 N5 C18 C23 93(3) no . . . .
C18 N5 C1 N2 -178.5(19) no . . . .
C18 N5 C1 C4 174(3) no . . . .
C4 N5 C18 C19 85(4) no . . . .
C4 N5 C18 C23 -95(3) no . . . .
C18 N5 C4 C1 -173(3) no . . . .
C18 N5 C4 C3 175.7(18) no . . . .
N2 C1 C4 N5 -172(3) no . . . .
N2 C1 C4 C3 -3.5(14) no . . . .
N5 C1 C4 N5 -0.0(13) no . . . .
N5 C1 C4 C3 169(3) no . . . .
N2 C3 C4 N5 12(3) no . . . .
N2 C3 C4 C1 3.5(15) no . . . .
N2 C6 C7 C8 -178(3) no . . . .
N2 C6 C7 C12 -1(5) no . . . .
N2 C6 C11 C10 178(3) no . . . .
N2 C6 C11 C15 3(5) no . . . .
C7 C6 C11 C10 -3(5) no . . . .
C7 C6 C11 C15 -178(3) no . . . .
C11 C6 C7 C8 3(5) no . . . .
C11 C6 C7 C12 -180(3) no . . . .
C6 C7 C8 C9 -6(5) no . . . .
C6 C7 C12 C13 -86(3) no . . . .
C6 C7 C12 C14 153(3) no . . . .
C8 C7 C12 C13 92(4) no . . . .
C8 C7 C12 C14 -30(4) no . . . .
C12 C7 C8 C9 177(3) no . . . .
C7 C8 C9 C10 9(5) no . . . .
C8 C9 C10 C11 -10(5) no . . . .
C9 C10 C11 C6 7(5) no . . . .
C9 C10 C11 C15 -179(3) no . . . .
C6 C11 C15 C16 140(3) no . . . .
C6 C11 C15 C17 -97(3) no . . . .
C10 C11 C15 C16 -34(5) no . . . .
C10 C11 C15 C17 89(4) no . . . .
N5 C18 C19 C20 177(3) no . . . .
N5 C18 C19 C24 3(5) no . . . .
N5 C18 C23 C22 176(3) no . . . .
N5 C18 C23 C27 8(5) no . . . .
C19 C18 C23 C22 -5(5) no . . . .
C19 C18 C23 C27 -172(3) no . . . .
C23 C18 C19 C20 -3(5) no . . . .
C23 C18 C19 C24 -177(3) no . . . .
C18 C19 C20 C21 10(5) no . . . .
C18 C19 C24 C25 -81(4) no . . . .
C18 C19 C24 C26 151(3) no . . . .
C20 C19 C24 C25 105(3) no . . . .
C20 C19 C24 C26 -23(5) no . . . .
C24 C19 C20 C21 -176(3) no . . . .
C19 C20 C21 C22 -9(6) no . . . .
C20 C21 C22 C23 0(6) no . . . .
C21 C22 C23 C18 6(5) no . . . .
C21 C22 C23 C27 175(3) no . . . .
C18 C23 C27 C28 128(4) no . . . .
C18 C23 C27 C29 -107(4) no . . . .
C22 C23 C27 C28 -39(5) no . . . .
C22 C23 C27 C29 86(3) 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
N2 C12 2.84(4) no . .
N2 C13 3.34(4) no . .
N2 C15 2.88(4) no . .
N2 C17 3.58(3) no . .
N5 C6 3.57(4) no . .
N5 C24 3.00(3) no . .
N5 C25 3.40(4) no . .
N5 C27 2.86(4) no . .
C1 C7 3.17(5) no . .
C1 C11 3.25(5) no . .
C1 C12 3.28(5) no . .
C1 C15 3.49(5) no . .
C1 C19 3.34(4) no . .
C1 C23 3.35(5) no . .
C1 C24 3.59(4) no . .
C3 C7 3.30(5) no . .
C3 C11 3.16(5) no . .
C3 C12 3.50(5) no . .
C3 C13 3.48(5) no . .
C3 C15 3.26(4) no . .
C4 C6 3.50(4) no . .
C4 C19 3.18(4) no . .
C4 C23 3.20(5) no . .
C4 C24 3.50(4) no . .
C4 C25 3.40(3) no . .
C4 C27 3.39(5) no . .
C6 C9 2.77(5) no . .
C6 C13 3.22(4) no . .
C6 C17 3.41(3) no . .
C7 C10 2.75(4) no . .
C8 C11 2.89(4) no . .
C8 C13 3.32(5) no . .
C8 C14 2.94(4) no . .
C10 C16 3.14(6) no . .
C10 C17 3.38(4) no . .
C18 C21 2.69(5) no . .
C18 C25 3.28(4) no . .
C18 C29 3.46(4) no . .
C19 C22 2.85(4) no . .
C20 C23 2.81(4) no . .
C20 C25 3.50(6) no . .
C20 C26 3.09(5) no . .
C22 C28 3.06(4) no . .
C22 C29 3.21(4) no . .
C25 C29 3.46(6) no . 1_545
C29 C25 3.46(6) no . 1_565
N2 H4 2.9828 no . .
N2 H12 2.4728 no . .
N2 H13C 2.8283 no . .
N2 H15 2.4112 no . .
N2 H17A 3.1734 no . .
N2 H27 3.5251 no . .
N5 H3 3.1127 no . .
N5 H12 3.4502 no . .
N5 H15 3.5931 no . .
N5 H24 2.6563 no . .
N5 H25C 2.8404 no . .
N5 H27 2.3656 no . .
N5 H29C 3.3542 no . .
C1 H3 2.9605 no . .
C1 H12 2.5872 no . .
C1 H15 3.0382 no . .
C1 H17A 2.9820 no . .
C1 H24 2.8967 no . .
C1 H27 3.0462 no . .
C1 H29C 3.2728 no . .
C3 H1 2.9378 no . .
C3 H12 3.1503 no . .
C3 H13C 2.6991 no . .
C3 H15 2.5024 no . .
C3 H27 3.3694 no . .
C4 H15 3.1878 no . .
C4 H24 3.1401 no . .
C4 H25C 2.6236 no . .
C4 H27 2.6676 no . .
C6 H1 2.5698 no . .
C6 H3 2.7005 no . .
C6 H8 3.2463 no . .
C6 H10 3.2960 no . .
C6 H12 2.6423 no . .
C6 H13A 3.5612 no . .
C6 H13C 2.9324 no . .
C6 H15 2.5875 no . .
C6 H17A 3.2005 no . .
C7 H1 3.2115 no . .
C7 H3 3.5292 no . .
C7 H9 3.2507 no . .
C7 H13A 2.6717 no . .
C7 H13B 3.3801 no . .
C7 H13C 2.6504 no . .
C7 H14A 2.7362 no . .
C7 H14B 2.7418 no . .
C7 H14C 3.4202 no . .
C8 H10 3.2522 no . .
C8 H12 3.3435 no . .
C8 H13A 3.0909 no . .
C8 H14A 2.6897 no . .
C8 H14B 3.0244 no . .
C10 H8 3.2551 no . .
C10 H15 3.3544 no . .
C10 H16A 2.9269 no . .
C10 H16B 3.2765 no . .
C10 H17B 3.1530 no . .
C11 H1 3.3976 no . .
C11 H3 3.3753 no . .
C11 H9 3.3168 no . .
C11 H16A 2.8307 no . .
C11 H16B 2.8308 no . .
C11 H16C 3.4099 no . .
C11 H17A 2.6408 no . .
C11 H17B 2.6474 no . .
C11 H17C 3.2925 no . .
C12 H1 3.3680 no . .
C12 H8 2.7421 no . .
C13 H3 3.3966 no . .
C13 H8 3.3805 no . .
C13 H14A 2.6838 no . .
C13 H14B 3.3501 no . .
C13 H14C 2.7158 no . .
C14 H8 2.6483 no . .
C14 H13A 2.7097 no . .
C14 H13B 2.7131 no . .
C14 H13C 3.3405 no . .
C15 H3 3.4846 no . .
C15 H10 2.7859 no . .
C16 H10 2.8613 no . .
C16 H17A 3.4315 no . .
C16 H17B 2.8197 no . .
C16 H17C 2.7049 no . .
C17 H10 3.4672 no . .
C17 H16A 2.7902 no . .
C17 H16B 3.4285 no . .
C17 H16C 2.7465 no . .
C17 H24 3.1795 no . .
C18 H1 2.8682 no . .
C18 H4 2.6763 no . .
C18 H20 3.1663 no . .
C18 H22 3.2418 no . .
C18 H24 2.7326 no . .
C18 H25C 2.9457 no . .
C18 H27 2.6220 no . .
C18 H29C 3.2429 no . .
C19 H1 3.4693 no . .
C19 H4 3.2961 no . .
C19 H21 3.3433 no . .
C19 H25A 2.7717 no . .
C19 H25B 3.3520 no . .
C19 H25C 2.5627 no . .
C19 H26A 2.8679 no . .
C19 H26B 2.8716 no . .
C19 H26C 3.4592 no . .
C20 H22 3.2152 no . .
C20 H24 3.3275 no . .
C20 H25A 3.3933 no . .
C20 H26A 2.8958 no . .
C20 H26B 3.1656 no . .
C22 H20 3.2001 no . .
C22 H27 3.3190 no . .
C22 H28A 2.8132 no . .
C22 H28B 3.2778 no . .
C22 H29A 2.9970 no . .
C22 H29C 3.4544 no . .
C23 H1 3.5416 no . .
C23 H4 3.4205 no . .
C23 H21 3.3037 no . .
C23 H28A 2.7691 no . .
C23 H28B 2.7903 no . .
C23 H28C 3.3378 no . .
C23 H29A 2.6798 no . .
C23 H29B 3.2728 no . .
C23 H29C 2.5362 no . .
C24 H17A 3.5002 no . .
C24 H20 2.7475 no . .
C25 H4 3.1169 no . .
C25 H26A 2.7938 no . .
C25 H26B 3.4200 no . .
C25 H26C 2.7277 no . .
C26 H20 2.7438 no . .
C26 H25A 2.7874 no . .
C26 H25B 2.7903 no . .
C26 H25C 3.3969 no . .
C27 H22 2.6859 no . .
C28 H22 2.8338 no . .
C28 H29A 2.7419 no . .
C28 H29B 2.7001 no . .
C28 H29C 3.3343 no . .
C29 H12 3.3486 no . .
C29 H22 3.2169 no . .
C29 H28A 2.6962 no . .
C29 H28B 3.3735 no . .
C29 H28C 2.6492 no . .
H1 H12 2.6716 no . .
H1 H15 3.5357 no . .
H1 H17A 2.8208 no . .
H1 H24 3.0005 no . .
H1 H27 3.5314 no . .
H1 H29C 3.0548 no . .
H3 H4 2.6345 no . .
H3 H13C 2.4802 no . .
H3 H15 2.7436 no . .
H4 H24 3.4630 no . .
H4 H25C 2.1925 no . .
H4 H27 3.0060 no . .
H8 H9 2.4177 no . .
H8 H13A 2.9795 no . .
H8 H14A 2.1171 no . .
H8 H14B 2.8014 no . .
H8 H14C 3.5655 no . .
H9 H10 2.2422 no . .
H10 H16A 2.3798 no . .
H10 H16B 3.0525 no . .
H10 H17B 3.0743 no . .
H12 H13A 2.8806 no . .
H12 H13B 2.3917 no . .
H12 H13C 2.3763 no . .
H12 H14A 2.8424 no . .
H12 H14B 2.3409 no . .
H12 H14C 2.3345 no . .
H12 H27 3.1593 no . .
H12 H29B 3.1602 no . .
H12 H29C 2.8488 no . .
H13A H14A 2.5171 no . .
H13A H14B 3.5922 no . .
H13A H14C 3.0200 no . .
H13B H14A 2.9771 no . .
H13B H14C 2.5552 no . .
H13C H14A 3.5711 no . .
H13C H14C 3.5961 no . .
H14C H29B 3.5694 no . .
H15 H16A 2.9116 no . .
H15 H16B 2.4191 no . .
H15 H16C 2.4116 no . .
H15 H17A 2.3648 no . .
H15 H17B 2.8871 no . .
H15 H17C 2.4087 no . .
H15 H24 3.4061 no . .
H16A H17B 2.6729 no . .
H16A H17C 2.9888 no . .
H16B H17C 3.5999 no . .
H16C H17B 3.0923 no . .
H16C H17C 2.5036 no . .
H17A H24 2.5233 no . .
H17C H24 3.0566 no . .
H17C H26C 3.5570 no . .
H20 H21 2.3202 no . .
H20 H24 3.5589 no . .
H20 H25A 3.4251 no . .
H20 H26A 2.3235 no . .
H20 H26B 2.8036 no . .
H21 H22 2.2582 no . .
H22 H28A 2.2979 no . .
H22 H28B 3.1458 no . .
H22 H29A 2.7866 no . .
H24 H25A 2.9012 no . .
H24 H25B 2.3744 no . .
H24 H25C 2.4252 no . .
H24 H26A 2.8063 no . .
H24 H26B 2.2818 no . .
H24 H26C 2.2830 no . .
H25A H26A 2.6502 no . .
H25A H26C 3.0145 no . .
H25B H26A 3.1165 no . .
H25B H26C 2.5827 no . .
H27 H28A 2.7773 no . .
H27 H28B 2.2591 no . .
H27 H28C 2.2395 no . .
H27 H29A 2.9282 no . .
H27 H29B 2.4245 no . .
H27 H29C 2.4416 no . .
H28A H29A 2.5637 no . .
H28A H29B 2.9831 no . .
H28A H29C 3.5804 no . .
H28B H29B 3.5987 no . .
H28C H29A 2.9800 no . .
H28C H29B 2.4685 no . .
H28C H29C 3.5233 no . .
Au1 H1 2.9532 no . 2_666
Au1 H3 3.2904 no . 2_566
Au1 H4 3.2395 no . 2_566
Au1 H9 3.4861 no . 1_545
Au1 H21 3.5259 no . 1_544
Au1 H22 3.3756 no . 1_544
Cl1 H1 2.9112 no . 2_666
Cl1 H3 3.3077 no . 2_566
Cl1 H10 2.8295 no . 1_545
Cl1 H12 3.5487 no . 2_666
Cl1 H14B 2.9398 no . 2_666
Cl1 H25B 3.1805 no . 2_656
Cl1 H26C 3.2767 no . 2_656
Cl2 H4 3.0039 no . 2_566
Cl2 H13B 3.1134 no . 2_576
Cl2 H14C 2.9830 no . 2_576
Cl2 H22 2.7429 no . 1_544
Cl2 H25C 3.1612 no . 2_566
Cl2 H26B 2.8272 no . 2_666
Cl2 H28A 2.9401 no . 1_544
Cl2 H29B 2.9473 no . 2_576
C6 H16B 3.0596 no . 2_576
C7 H16B 2.9602 no . 2_576
C8 H8 3.0894 no . 2_586
C8 H13A 3.3019 no . 2_586
C8 H14A 3.1199 no . 2_586
C8 H16B 2.9108 no . 2_576
C8 H16C 3.4786 no . 1_565
C8 H17B 3.3316 no . 2_676
C9 H13A 3.4156 no . 2_586
C9 H14A 3.1751 no . 2_586
C9 H16B 3.0502 no . 2_576
C9 H17B 3.1763 no . 2_676
C10 H16B 3.0696 no . 2_576
C11 H16B 3.1944 no . 2_576
C13 H8 3.5385 no . 2_586
C13 H9 3.5427 no . 2_586
C13 H16A 3.3790 no . 2_576
C13 H16B 3.4501 no . 2_576
C13 H17A 3.5675 no . 1_465
C13 H17C 3.5556 no . 1_465
C13 H26B 3.1099 no . 1_465
C13 H26C 3.1946 no . 1_465
C14 H15 3.4648 no . 1_565
C14 H16C 2.9928 no . 1_565
C14 H25B 3.1194 no . 1_565
C16 H8 3.5110 no . 1_545
C16 H13A 3.1424 no . 2_576
C16 H13C 3.3776 no . 2_576
C16 H14A 3.0606 no . 1_545
C16 H14B 3.5412 no . 1_545
C16 H17B 3.5777 no . 2_666
C16 H17C 3.5277 no . 2_666
C17 H9 3.3011 no . 2_676
C17 H13A 3.2395 no . 1_645
C17 H16A 3.5195 no . 2_666
C17 H16C 3.5862 no . 2_666
C18 H28B 3.1364 no . 2_577
C19 H28B 3.1388 no . 2_577
C20 H25A 3.5694 no . 2_667
C20 H26A 3.3924 no . 2_667
C20 H28B 3.1426 no . 2_577
C20 H29A 3.3141 no . 2_677
C21 H25A 3.5713 no . 2_667
C21 H26A 3.2355 no . 2_667
C21 H28B 3.0718 no . 2_577
C21 H29A 3.1889 no . 2_677
C22 H28B 3.1102 no . 2_577
C23 H28B 3.2495 no . 2_577
C25 H14B 3.5253 no . 1_545
C25 H14C 3.3373 no . 1_545
C25 H28A 3.3954 no . 2_577
C25 H29A 3.4414 no . 1_545
C25 H29B 3.1207 no . 1_545
C25 H29C 3.2359 no . 1_545
C26 H13B 2.9420 no . 1_645
C26 H13C 3.3751 no . 1_645
C26 H21 3.5875 no . 2_667
C26 H28C 3.2891 no . 1_645
C28 H25A 3.3198 no . 2_577
C28 H25C 3.4130 no . 2_577
C28 H26A 3.2766 no . 1_465
C29 H21 3.2848 no . 2_677
C29 H25A 2.8395 no . 1_565
C29 H25B 3.3560 no . 1_565
H1 Au1 2.9532 no . 2_666
H1 Cl1 2.9112 no . 2_666
H3 Au1 3.2904 no . 2_566
H3 Cl1 3.3077 no . 2_566
H3 H10 3.0485 no . 2_576
H3 H16A 3.4149 no . 2_576
H3 H16B 3.4887 no . 2_576
H4 Au1 3.2395 no . 2_566
H4 Cl2 3.0039 no . 2_566
H4 H22 3.3227 no . 2_577
H4 H28A 3.2774 no . 2_577
H4 H28B 3.5701 no . 2_577
H8 C8 3.0894 no . 2_586
H8 C13 3.5385 no . 2_586
H8 C16 3.5110 no . 1_565
H8 H8 2.4105 no . 2_586
H8 H13A 2.6348 no . 2_586
H8 H14A 2.8018 no . 2_586
H8 H16B 3.5260 no . 1_565
H8 H16B 3.3505 no . 2_576
H8 H16C 2.6971 no . 1_565
H8 H17B 3.1487 no . 2_676
H9 Au1 3.4861 no . 1_565
H9 C13 3.5427 no . 2_586
H9 C17 3.3011 no . 2_676
H9 H13A 2.8626 no . 2_586
H9 H13B 3.4163 no . 2_586
H9 H14A 2.9998 no . 2_586
H9 H14C 3.5850 no . 2_586
H9 H17A 2.9590 no . 2_676
H9 H17B 2.7456 no . 2_676
H10 Cl1 2.8295 no . 1_565
H10 H3 3.0485 no . 2_576
H10 H16B 3.5659 no . 2_576
H12 Cl1 3.5487 no . 2_666
H12 H25B 3.5399 no . 1_565
H13A C8 3.3019 no . 2_586
H13A C9 3.4156 no . 2_586
H13A C16 3.1424 no . 2_576
H13A C17 3.2395 no . 1_465
H13A H8 2.6348 no . 2_586
H13A H9 2.8626 no . 2_586
H13A H16A 2.9548 no . 2_576
H13A H16B 3.0280 no . 2_576
H13A H16C 2.9090 no . 2_576
H13A H17A 3.1396 no . 1_465
H13A H17B 2.9214 no . 1_465
H13A H17C 3.1118 no . 1_465
H13B Cl2 3.1134 no . 2_576
H13B C26 2.9420 no . 1_465
H13B H9 3.4163 no . 2_586
H13B H17A 3.2178 no . 1_465
H13B H17C 3.5467 no . 1_465
H13B H24 3.4150 no . 1_465
H13B H26B 2.2984 no . 1_465
H13B H26C 2.7621 no . 1_465
H13C C16 3.3776 no . 2_576
H13C C26 3.3751 no . 1_465
H13C H16A 2.8971 no . 2_576
H13C H16B 3.1288 no . 2_576
H13C H16C 3.5992 no . 2_576
H13C H17C 3.4385 no . 1_465
H13C H26B 3.1156 no . 1_465
H13C H26C 2.7416 no . 1_465
H14A C8 3.1199 no . 2_586
H14A C9 3.1751 no . 2_586
H14A C16 3.0606 no . 1_565
H14A H8 2.8018 no . 2_586
H14A H9 2.9998 no . 2_586
H14A H15 3.1961 no . 1_565
H14A H16B 2.9981 no . 1_565
H14A H16C 2.4036 no . 1_565
H14B Cl1 2.9398 no . 2_666
H14B C16 3.5412 no . 1_565
H14B C25 3.5253 no . 1_565
H14B H15 3.3025 no . 1_565
H14B H16C 2.7343 no . 1_565
H14B H17C 3.1874 no . 1_565
H14B H25B 2.6399 no . 1_565
H14C Cl2 2.9830 no . 2_576
H14C C25 3.3373 no . 1_565
H14C H9 3.5850 no . 2_586
H14C H15 3.3172 no . 1_565
H14C H16C 3.5295 no . 1_565
H14C H25B 2.7530 no . 1_565
H14C H25C 3.0281 no . 1_565
H15 C14 3.4648 no . 1_545
H15 H14A 3.1961 no . 1_545
H15 H14B 3.3025 no . 1_545
H15 H14C 3.3172 no . 1_545
H16A C13 3.3790 no . 2_576
H16A C17 3.5195 no . 2_666
H16A H3 3.4149 no . 2_576
H16A H13A 2.9548 no . 2_576
H16A H13C 2.8971 no . 2_576
H16A H17B 3.2984 no . 2_666
H16A H17C 2.8463 no . 2_666
H16B C6 3.0596 no . 2_576
H16B C7 2.9602 no . 2_576
H16B C8 2.9108 no . 2_576
H16B C9 3.0502 no . 2_576
H16B C10 3.0696 no . 2_576
H16B C11 3.1944 no . 2_576
H16B C13 3.4501 no . 2_576
H16B H3 3.4887 no . 2_576
H16B H8 3.5260 no . 1_545
H16B H8 3.3505 no . 2_576
H16B H10 3.5659 no . 2_576
H16B H13A 3.0280 no . 2_576
H16B H13C 3.1288 no . 2_576
H16B H14A 2.9981 no . 1_545
H16C C8 3.4786 no . 1_545
H16C C14 2.9928 no . 1_545
H16C C17 3.5862 no . 2_666
H16C H8 2.6971 no . 1_545
H16C H13A 2.9090 no . 2_576
H16C H13C 3.5992 no . 2_576
H16C H14A 2.4036 no . 1_545
H16C H14B 2.7343 no . 1_545
H16C H14C 3.5295 no . 1_545
H16C H17B 2.9485 no . 2_666
H16C H17C 3.3164 no . 2_666
H17A C13 3.5675 no . 1_645
H17A H9 2.9590 no . 2_676
H17A H13A 3.1396 no . 1_645
H17A H13B 3.2178 no . 1_645
H17B C8 3.3316 no . 2_676
H17B C9 3.1763 no . 2_676
H17B C16 3.5777 no . 2_666
H17B H8 3.1487 no . 2_676
H17B H9 2.7456 no . 2_676
H17B H13A 2.9214 no . 1_645
H17B H16A 3.2984 no . 2_666
H17B H16C 2.9485 no . 2_666
H17C C13 3.5556 no . 1_645
H17C C16 3.5277 no . 2_666
H17C H13A 3.1118 no . 1_645
H17C H13B 3.5467 no . 1_645
H17C H13C 3.4385 no . 1_645
H17C H14B 3.1874 no . 1_545
H17C H16A 2.8463 no . 2_666
H17C H16C 3.3164 no . 2_666
H20 H20 3.1926 no . 2_667
H20 H25A 2.9312 no . 2_667
H20 H26A 3.2501 no . 2_667
H20 H28C 2.7804 no . 1_645
H20 H29A 2.8978 no . 2_677
H21 Au1 3.5259 no . 1_566
H21 C26 3.5875 no . 2_667
H21 C29 3.2848 no . 2_677
H21 H25A 2.9216 no . 2_667
H21 H26A 2.8648 no . 2_667
H21 H26C 3.5339 no . 2_667
H21 H28B 3.5316 no . 2_577
H21 H29A 2.7484 no . 2_677
H21 H29C 2.9236 no . 2_677
H22 Au1 3.3756 no . 1_566
H22 Cl2 2.7429 no . 1_566
H22 H4 3.3227 no . 2_577
H22 H28B 3.5894 no . 2_577
H24 H13B 3.4150 no . 1_645
H25A C20 3.5694 no . 2_667
H25A C21 3.5713 no . 2_667
H25A C28 3.3198 no . 2_577
H25A C29 2.8395 no . 1_545
H25A H20 2.9312 no . 2_667
H25A H21 2.9216 no . 2_667
H25A H28A 3.0382 no . 2_577
H25A H28B 3.3116 no . 2_577
H25A H28C 3.0577 no . 2_577
H25A H29A 2.6183 no . 1_545
H25A H29B 2.6693 no . 1_545
H25A H29C 2.7456 no . 1_545
H25B Cl1 3.1805 no . 2_656
H25B C14 3.1194 no . 1_545
H25B C29 3.3560 no . 1_545
H25B H12 3.5399 no . 1_545
H25B H14B 2.6399 no . 1_545
H25B H14C 2.7530 no . 1_545
H25B H29A 3.5624 no . 1_545
H25B H29B 3.0941 no . 1_545
H25B H29C 2.9003 no . 1_545
H25C Cl2 3.1612 no . 2_566
H25C C28 3.4130 no . 2_577
H25C H14C 3.0281 no . 1_545
H25C H28A 2.8525 no . 2_577
H25C H28B 3.2706 no . 2_577
H25C H29B 3.0869 no . 1_545
H26A C20 3.3924 no . 2_667
H26A C21 3.2355 no . 2_667
H26A C28 3.2766 no . 1_645
H26A H20 3.2501 no . 2_667
H26A H21 2.8648 no . 2_667
H26A H27 3.2656 no . 1_645
H26A H28B 3.1180 no . 1_645
H26A H28C 2.6686 no . 1_645
H26B Cl2 2.8272 no . 2_666
H26B C13 3.1099 no . 1_645
H26B H13B 2.2984 no . 1_645
H26B H13C 3.1156 no . 1_645
H26B H27 3.3466 no . 1_645
H26B H28C 3.0250 no . 1_645
H26B H29B 3.5925 no . 1_645
H26C Cl1 3.2767 no . 2_656
H26C C13 3.1946 no . 1_645
H26C H13B 2.7621 no . 1_645
H26C H13C 2.7416 no . 1_645
H26C H21 3.5339 no . 2_667
H27 H26A 3.2656 no . 1_465
H27 H26B 3.3466 no . 1_465
H28A Cl2 2.9401 no . 1_566
H28A C25 3.3954 no . 2_577
H28A H4 3.2774 no . 2_577
H28A H25A 3.0382 no . 2_577
H28A H25C 2.8525 no . 2_577
H28A H29A 3.4220 no . 2_587
H28A H29B 3.0150 no . 2_587
H28B C18 3.1364 no . 2_577
H28B C19 3.1388 no . 2_577
H28B C20 3.1426 no . 2_577
H28B C21 3.0718 no . 2_577
H28B C22 3.1102 no . 2_577
H28B C23 3.2495 no . 2_577
H28B H4 3.5701 no . 2_577
H28B H21 3.5316 no . 2_577
H28B H22 3.5894 no . 2_577
H28B H25A 3.3116 no . 2_577
H28B H25C 3.2706 no . 2_577
H28B H26A 3.1180 no . 1_465
H28B H28B 3.5701 no . 2_577
H28C C26 3.2891 no . 1_465
H28C H20 2.7804 no . 1_465
H28C H25A 3.0577 no . 2_577
H28C H26A 2.6686 no . 1_465
H28C H26B 3.0250 no . 1_465
H28C H29A 3.0209 no . 2_587
H28C H29B 3.4086 no . 2_587
H29A C20 3.3141 no . 2_677
H29A C21 3.1889 no . 2_677
H29A C25 3.4414 no . 1_565
H29A H20 2.8978 no . 2_677
H29A H21 2.7484 no . 2_677
H29A H25A 2.6183 no . 1_565
H29A H25B 3.5624 no . 1_565
H29A H28A 3.4220 no . 2_587
H29A H28C 3.0209 no . 2_587
H29B Cl2 2.9473 no . 2_576
H29B C25 3.1207 no . 1_565
H29B H25A 2.6693 no . 1_565
H29B H25B 3.0941 no . 1_565
H29B H25C 3.0869 no . 1_565
H29B H26B 3.5925 no . 1_465
H29B H28A 3.0150 no . 2_587
H29B H28C 3.4086 no . 2_587
H29C C25 3.2359 no . 1_565
H29C H21 2.9236 no . 2_677
H29C H25A 2.7456 no . 1_565
H29C H25B 2.9003 no . 1_565

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

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




data_global

data_Au(SITb)C

_chemical_formula_sum            'C31.50 H47 Au Cl2 N2'
_chemical_formula_moiety         'C31.50 H47 Au Cl2 N2'
_chemical_formula_weight         721.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   31.069(3)
_cell_length_b                   11.3527(9)
_cell_length_c                   18.8004(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.228(8)
_cell_angle_gamma                90.0000
_cell_volume                     6455.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18865
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.34
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904.00
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_T_max  0.954

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.353
_diffrn_reflns_number            40686
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_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             11617
_reflns_number_gt                7915
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.0921
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11617
_refine_ls_number_parameters     658
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0262P)²+5.9087P] 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          0.001
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.930
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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 0.24584(2) 0.77122(2) 0.44322(2) 0.02442(10) Uani 1.0 4 d . . .
Au41 Au 0.25107(2) 0.16837(2) 0.31553(2) 0.02683(10) Uani 1.0 4 d . . .
Cl1 Cl 0.22893(8) 0.83495(17) 0.32600(11) 0.0453(6) Uani 1.0 4 d . . .
Cl41 Cl 0.27431(8) 0.21447(19) 0.21179(12) 0.0473(6) Uani 1.0 4 d . . .
Cl81 Cl 0.24601(9) 0.3901(2) 0.52654(17) 0.0815(10) Uani 1.0 4 d . . .
Cl82 Cl 0.16317(9) 0.4398(2) 0.42808(15) 0.0687(8) Uani 1.0 4 d . . .
N2 N 0.2981(3) 0.6585(5) 0.5780(4) 0.0274(16) Uani 1.0 4 d . . .
N5 N 0.2326(2) 0.7101(5) 0.5899(4) 0.0252(15) Uani 1.0 4 d . . .
N42 N 0.2612(2) 0.0986(5) 0.4710(4) 0.0248(16) Uani 1.0 4 d . . .
N45 N 0.1921(2) 0.1129(5) 0.4165(4) 0.0191(15) Uani 1.0 4 d . . .
C1 C 0.2596(3) 0.7085(6) 0.5434(4) 0.0238(19) Uani 1.0 4 d . . .
C3 C 0.2975(3) 0.6237(7) 0.6522(5) 0.040(3) Uani 1.0 4 d . . .
C4 C 0.2517(3) 0.6507(7) 0.6603(5) 0.044(3) Uani 1.0 4 d . . .
C6 C 0.3359(3) 0.6429(6) 0.5475(5) 0.028(2) Uani 1.0 4 d . . .
C7 C 0.3319(3) 0.5946(6) 0.4790(5) 0.028(2) Uani 1.0 4 d . . .
C8 C 0.3689(3) 0.5795(6) 0.4506(5) 0.027(2) Uani 1.0 4 d . . .
C9 C 0.4101(3) 0.6122(6) 0.4937(5) 0.030(2) Uani 1.0 4 d . . .
C10 C 0.4151(3) 0.6587(7) 0.5632(5) 0.034(3) Uani 1.0 4 d . . .
C11 C 0.3772(3) 0.6745(6) 0.5903(5) 0.033(2) Uani 1.0 4 d . . .
C12 C 0.3642(3) 0.5198(6) 0.3762(5) 0.035(3) Uani 1.0 4 d . . .
C13 C 0.3212(4) 0.5575(8) 0.3223(5) 0.067(4) Uani 1.0 4 d . . .
C14 C 0.3640(4) 0.3873(7) 0.3864(5) 0.065(4) Uani 1.0 4 d . . .
C15 C 0.4024(4) 0.5533(8) 0.3405(6) 0.066(4) Uani 1.0 4 d . . .
C16 C 0.4595(3) 0.6923(6) 0.6108(5) 0.039(3) Uani 1.0 4 d . . .
C17 C 0.4701(3) 0.6131(8) 0.6787(6) 0.068(4) Uani 1.0 4 d . . .
C18 C 0.4978(3) 0.6815(8) 0.5724(6) 0.063(3) Uani 1.0 4 d . . .
C19 C 0.4596(3) 0.8214(7) 0.6363(6) 0.057(3) Uani 1.0 4 d . . .
C20 C 0.1903(3) 0.7683(6) 0.5784(5) 0.0254(19) Uani 1.0 4 d . . .
C21 C 0.1841(3) 0.8482(6) 0.6302(4) 0.0198(18) Uani 1.0 4 d . . .
C22 C 0.1447(3) 0.9105(6) 0.6210(5) 0.0246(19) Uani 1.0 4 d . . .
C23 C 0.1118(3) 0.8880(6) 0.5575(4) 0.0248(19) Uani 1.0 4 d . . .
C24 C 0.1177(3) 0.8073(6) 0.5045(4) 0.0215(18) Uani 1.0 4 d . . .
C25 C 0.1582(3) 0.7495(6) 0.5159(5) 0.025(2) Uani 1.0 4 d . . .
C26 C 0.1380(3) 0.9976(6) 0.6802(5) 0.034(3) Uani 1.0 4 d . . .
C27 C 0.1291(3) 0.9235(7) 0.7441(5) 0.046(3) Uani 1.0 4 d . . .
C28 C 0.1787(3) 1.0756(7) 0.7059(5) 0.052(3) Uani 1.0 4 d . . .
C29 C 0.0973(3) 1.0755(7) 0.6523(5) 0.048(3) Uani 1.0 4 d . . .
C30 C 0.0819(3) 0.7851(6) 0.4354(5) 0.029(2) Uani 1.0 4 d . . .
C31 C 0.0991(3) 0.8149(8) 0.3684(5) 0.053(3) Uani 1.0 4 d . . .
C32 C 0.0678(4) 0.6563(7) 0.4318(6) 0.067(4) Uani 1.0 4 d . . .
C33 C 0.0408(4) 0.8583(8) 0.4330(5) 0.064(3) Uani 1.0 4 d . . .
C41 C 0.2326(3) 0.1223(6) 0.4068(5) 0.026(2) Uani 1.0 4 d . . .
C43 C 0.2392(3) 0.0714(6) 0.5298(4) 0.027(2) Uani 1.0 4 d . . .
C44 C 0.1906(3) 0.0849(7) 0.4922(5) 0.033(2) Uani 1.0 4 d . . .
C46 C 0.3078(3) 0.0994(6) 0.4820(5) 0.0246(19) Uani 1.0 4 d . . .
C47 C 0.3279(3) 0.0420(6) 0.4323(5) 0.026(2) Uani 1.0 4 d . . .
C48 C 0.3733(3) 0.0452(6) 0.4406(5) 0.026(2) Uani 1.0 4 d . . .
C49 C 0.3985(3) 0.1088(6) 0.5010(4) 0.0248(19) Uani 1.0 4 d . . .
C50 C 0.3789(3) 0.1642(6) 0.5515(4) 0.0216(18) Uani 1.0 4 d . . .
C51 C 0.3332(3) 0.1580(6) 0.5407(4) 0.027(2) Uani 1.0 4 d . . .
C52 C 0.3954(3) -0.0109(6) 0.3841(5) 0.030(2) Uani 1.0 4 d . . .
C53 C 0.3667(4) -0.1095(9) 0.3438(7) 0.091(5) Uani 1.0 4 d . . .
C54 C 0.4394(4) -0.0643(10) 0.4190(6) 0.095(5) Uani 1.0 4 d . . .
C55 C 0.4008(5) 0.0799(8) 0.3288(6) 0.096(5) Uani 1.0 4 d . . .
C56 C 0.4058(3) 0.2312(6) 0.6180(4) 0.030(2) Uani 1.0 4 d . . .
C57 C 0.4543(3) 0.2434(8) 0.6157(5) 0.054(3) Uani 1.0 4 d . . .
C58 C 0.4029(3) 0.1630(6) 0.6870(4) 0.038(3) Uani 1.0 4 d . . .
C59 C 0.3861(3) 0.3546(6) 0.6208(5) 0.038(3) Uani 1.0 4 d . . .
C60 C 0.1517(3) 0.1239(6) 0.3620(4) 0.0216(19) Uani 1.0 4 d . . .
C61 C 0.1143(3) 0.1753(6) 0.3789(5) 0.0242(19) Uani 1.0 4 d . . .
C62 C 0.0757(3) 0.1887(5) 0.3277(4) 0.0220(19) Uani 1.0 4 d . . .
C63 C 0.0736(3) 0.1447(5) 0.2569(4) 0.0198(18) Uani 1.0 4 d . . .
C64 C 0.1096(3) 0.0899(5) 0.2380(4) 0.0193(18) Uani 1.0 4 d . . .
C65 C 0.1483(3) 0.0790(6) 0.2926(5) 0.025(2) Uani 1.0 4 d . . .
C66 C 0.0350(3) 0.2505(6) 0.3454(5) 0.025(2) Uani 1.0 4 d . . .
C67 C 0.0426(3) 0.2843(8) 0.4254(5) 0.047(3) Uani 1.0 4 d . . .
C68 C 0.0254(3) 0.3617(6) 0.2974(5) 0.041(3) Uani 1.0 4 d . . .
C69 C -0.0050(3) 0.1686(7) 0.3257(5) 0.042(3) Uani 1.0 4 d . . .
C70 C 0.1074(3) 0.0379(6) 0.1619(4) 0.0189(18) Uani 1.0 4 d . . .
C71 C 0.0637(3) 0.0656(6) 0.1082(5) 0.035(3) Uani 1.0 4 d . . .
C72 C 0.1115(3) -0.0967(6) 0.1699(4) 0.034(3) Uani 1.0 4 d . . .
C73 C 0.1451(3) 0.0856(7) 0.1308(5) 0.036(3) Uani 1.0 4 d . . .
C81 C 0.2191(4) 0.4339(7) 0.4377(6) 0.059(3) Uani 1.0 4 d . . .
H3A H 0.3196 0.6689 0.6881 0.0484 Uiso 1.0 4 calc R . .
H3B H 0.3040 0.5386 0.6596 0.0484 Uiso 1.0 4 calc R . .
H4A H 0.2353 0.5780 0.6661 0.0526 Uiso 1.0 4 calc R . .
H4B H 0.2521 0.7036 0.7023 0.0526 Uiso 1.0 4 calc R . .
H7 H 0.3037 0.5717 0.4512 0.0339 Uiso 1.0 4 calc R . .
H9 H 0.4357 0.6021 0.4745 0.0361 Uiso 1.0 4 calc R . .
H11 H 0.3796 0.7067 0.6376 0.0400 Uiso 1.0 4 calc R . .
H13A H 0.2958 0.5358 0.3421 0.0808 Uiso 1.0 4 calc R . .
H13B H 0.3191 0.5176 0.2754 0.0808 Uiso 1.0 4 calc R . .
H13C H 0.3215 0.6429 0.3151 0.0808 Uiso 1.0 4 calc R . .
H14A H 0.3616 0.3484 0.3391 0.0784 Uiso 1.0 4 calc R . .
H14B H 0.3387 0.3649 0.4066 0.0784 Uiso 1.0 4 calc R . .
H14C H 0.3915 0.3630 0.4201 0.0784 Uiso 1.0 4 calc R . .
H15A H 0.3986 0.5132 0.2933 0.0798 Uiso 1.0 4 calc R . .
H15B H 0.4306 0.5293 0.3725 0.0798 Uiso 1.0 4 calc R . .
H15C H 0.4025 0.6387 0.3330 0.0798 Uiso 1.0 4 calc R . .
H17A H 0.4707 0.5306 0.6636 0.0816 Uiso 1.0 4 calc R . .
H17B H 0.4473 0.6234 0.7067 0.0816 Uiso 1.0 4 calc R . .
H17C H 0.4990 0.6348 0.7093 0.0816 Uiso 1.0 4 calc R . .
H18A H 0.4924 0.7334 0.5296 0.0757 Uiso 1.0 4 calc R . .
H18B H 0.5001 0.5998 0.5568 0.0757 Uiso 1.0 4 calc R . .
H18C H 0.5254 0.7045 0.6063 0.0757 Uiso 1.0 4 calc R . .
H19A H 0.4368 0.8319 0.6643 0.0682 Uiso 1.0 4 calc R . .
H19B H 0.4533 0.8735 0.5936 0.0682 Uiso 1.0 4 calc R . .
H19C H 0.4886 0.8408 0.6673 0.0682 Uiso 1.0 4 calc R . .
H21 H 0.2069 0.8608 0.6727 0.0237 Uiso 1.0 4 calc R . .
H23 H 0.0846 0.9292 0.5504 0.0297 Uiso 1.0 4 calc R . .
H25 H 0.1638 0.6965 0.4799 0.0302 Uiso 1.0 4 calc R . .
H27A H 0.1544 0.8719 0.7629 0.0555 Uiso 1.0 4 calc R . .
H27B H 0.1025 0.8754 0.7269 0.0555 Uiso 1.0 4 calc R . .
H27C H 0.1246 0.9760 0.7832 0.0555 Uiso 1.0 4 calc R . .
H28A H 0.1843 1.1205 0.6644 0.0628 Uiso 1.0 4 calc R . .
H28B H 0.2044 1.0262 0.7264 0.0628 Uiso 1.0 4 calc R . .
H28C H 0.1735 1.1302 0.7435 0.0628 Uiso 1.0 4 calc R . .
H29A H 0.0950 1.1338 0.6898 0.0576 Uiso 1.0 4 calc R . .
H29B H 0.0706 1.0263 0.6418 0.0576 Uiso 1.0 4 calc R . .
H29C H 0.1002 1.1161 0.6077 0.0576 Uiso 1.0 4 calc R . .
H31A H 0.1062 0.8991 0.3687 0.0637 Uiso 1.0 4 calc R . .
H31B H 0.0764 0.7964 0.3243 0.0637 Uiso 1.0 4 calc R . .
H31C H 0.1258 0.7687 0.3687 0.0637 Uiso 1.0 4 calc R . .
H32A H 0.0452 0.6425 0.3868 0.0798 Uiso 1.0 4 calc R . .
H32B H 0.0556 0.6375 0.4741 0.0798 Uiso 1.0 4 calc R . .
H32C H 0.0935 0.6061 0.4321 0.0798 Uiso 1.0 4 calc R . .
H33A H 0.0486 0.9421 0.4349 0.0763 Uiso 1.0 4 calc R . .
H33B H 0.0284 0.8384 0.4750 0.0763 Uiso 1.0 4 calc R . .
H33C H 0.0189 0.8418 0.3877 0.0763 Uiso 1.0 4 calc R . .
H43A H 0.2479 0.1275 0.5709 0.0319 Uiso 1.0 4 calc R . .
H43B H 0.2459 -0.0098 0.5481 0.0319 Uiso 1.0 4 calc R . .
H44A H 0.1741 0.0110 0.4947 0.0394 Uiso 1.0 4 calc R . .
H44B H 0.1767 0.1495 0.5144 0.0394 Uiso 1.0 4 calc R . .
H47 H 0.3102 0.0002 0.3924 0.0313 Uiso 1.0 4 calc R . .
H49 H 0.4297 0.1135 0.5071 0.0297 Uiso 1.0 4 calc R . .
H51 H 0.3192 0.1952 0.5746 0.0322 Uiso 1.0 4 calc R . .
H53A H 0.3634 -0.1712 0.3786 0.1089 Uiso 1.0 4 calc R . .
H53B H 0.3808 -0.1427 0.3067 0.1089 Uiso 1.0 4 calc R . .
H53C H 0.3376 -0.0781 0.3202 0.1089 Uiso 1.0 4 calc R . .
H54A H 0.4595 -0.0024 0.4432 0.1145 Uiso 1.0 4 calc R . .
H54B H 0.4520 -0.1020 0.3813 0.1145 Uiso 1.0 4 calc R . .
H54C H 0.4356 -0.1233 0.4551 0.1145 Uiso 1.0 4 calc R . .
H55A H 0.4133 0.0427 0.2910 0.1155 Uiso 1.0 4 calc R . .
H55B H 0.4207 0.1421 0.3529 0.1155 Uiso 1.0 4 calc R . .
H55C H 0.3719 0.1140 0.3064 0.1155 Uiso 1.0 4 calc R . .
H57A H 0.4566 0.2867 0.5716 0.0644 Uiso 1.0 4 calc R . .
H57B H 0.4673 0.1650 0.6150 0.0644 Uiso 1.0 4 calc R . .
H57C H 0.4701 0.2863 0.6591 0.0644 Uiso 1.0 4 calc R . .
H58A H 0.4149 0.0836 0.6849 0.0456 Uiso 1.0 4 calc R . .
H58B H 0.3720 0.1576 0.6903 0.0456 Uiso 1.0 4 calc R . .
H58C H 0.4201 0.2042 0.7301 0.0456 Uiso 1.0 4 calc R . .
H59A H 0.3553 0.3478 0.6245 0.0459 Uiso 1.0 4 calc R . .
H59B H 0.3875 0.3978 0.5761 0.0459 Uiso 1.0 4 calc R . .
H59C H 0.4032 0.3972 0.6634 0.0459 Uiso 1.0 4 calc R . .
H61 H 0.1159 0.2016 0.4274 0.0290 Uiso 1.0 4 calc R . .
H63 H 0.0469 0.1527 0.2208 0.0238 Uiso 1.0 4 calc R . .
H65 H 0.1730 0.0395 0.2818 0.0298 Uiso 1.0 4 calc R . .
H67A H 0.0679 0.3382 0.4381 0.0558 Uiso 1.0 4 calc R . .
H67B H 0.0488 0.2133 0.4557 0.0558 Uiso 1.0 4 calc R . .
H67C H 0.0162 0.3232 0.4342 0.0558 Uiso 1.0 4 calc R . .
H68A H 0.0505 0.4157 0.3101 0.0487 Uiso 1.0 4 calc R . .
H68B H -0.0012 0.4006 0.3058 0.0487 Uiso 1.0 4 calc R . .
H68C H 0.0206 0.3395 0.2458 0.0487 Uiso 1.0 4 calc R . .
H69A H -0.0312 0.2093 0.3341 0.0502 Uiso 1.0 4 calc R . .
H69B H 0.0005 0.0978 0.3562 0.0502 Uiso 1.0 4 calc R . .
H69C H -0.0100 0.1463 0.2741 0.0502 Uiso 1.0 4 calc R . .
H71A H 0.0634 0.0280 0.0611 0.0417 Uiso 1.0 4 calc R . .
H71B H 0.0607 0.1511 0.1015 0.0417 Uiso 1.0 4 calc R . .
H71C H 0.0391 0.0356 0.1275 0.0417 Uiso 1.0 4 calc R . .
H72A H 0.1395 -0.1166 0.2038 0.0412 Uiso 1.0 4 calc R . .
H72B H 0.1108 -0.1320 0.1220 0.0412 Uiso 1.0 4 calc R . .
H72C H 0.0868 -0.1274 0.1888 0.0412 Uiso 1.0 4 calc R . .
H73A H 0.1734 0.0632 0.1629 0.0430 Uiso 1.0 4 calc R . .
H73B H 0.1431 0.1716 0.1275 0.0430 Uiso 1.0 4 calc R . .
H73C H 0.1431 0.0525 0.0820 0.0430 Uiso 1.0 4 calc R . .
H81A H 0.2300 0.5125 0.4274 0.0709 Uiso 1.0 4 calc R . .
H81B H 0.2261 0.3775 0.4019 0.0709 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_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 Cl1 2.264(2) yes . .
Au1 C1 1.968(8) yes . .
Au41 Cl41 2.290(3) yes . .
Au41 C41 2.000(9) yes . .
Cl81 C81 1.759(10) yes . .
Cl82 C81 1.706(11) yes . .
N2 C1 1.350(10) yes . .
N2 C3 1.454(11) yes . .
N2 C6 1.431(12) yes . .
N5 C1 1.341(11) yes . .
N5 C4 1.482(10) yes . .
N5 C20 1.442(10) yes . .
N42 C41 1.353(10) yes . .
N42 C43 1.460(11) yes . .
N42 C46 1.414(11) yes . .
N45 C41 1.316(11) yes . .
N45 C44 1.468(11) yes . .
N45 C60 1.432(9) yes . .
C3 C4 1.496(13) yes . .
C6 C7 1.379(12) yes . .
C6 C11 1.397(11) yes . .
C7 C8 1.382(13) yes . .
C8 C9 1.401(11) yes . .
C8 C12 1.532(12) yes . .
C9 C10 1.386(13) yes . .
C10 C11 1.396(14) yes . .
C10 C16 1.511(11) yes . .
C12 C13 1.539(12) yes . .
C12 C14 1.517(10) yes . .
C12 C15 1.540(15) yes . .
C16 C17 1.534(13) yes . .
C16 C18 1.531(15) yes . .
C16 C19 1.542(11) yes . .
C20 C21 1.377(11) yes . .
C20 C25 1.372(10) yes . .
C21 C22 1.388(11) yes . .
C22 C23 1.405(10) yes . .
C22 C26 1.539(12) yes . .
C23 C24 1.396(11) yes . .
C24 C25 1.392(11) yes . .
C24 C30 1.527(10) yes . .
C26 C27 1.543(13) yes . .
C26 C28 1.529(12) yes . .
C26 C29 1.534(12) yes . .
C30 C31 1.516(13) yes . .
C30 C32 1.523(11) yes . .
C30 C33 1.514(13) yes . .
C43 C44 1.521(11) yes . .
C46 C47 1.398(12) yes . .
C46 C51 1.372(10) yes . .
C47 C48 1.383(12) yes . .
C48 C49 1.420(10) yes . .
C48 C52 1.529(13) yes . .
C49 C50 1.390(12) yes . .
C50 C51 1.391(11) yes . .
C50 C56 1.537(10) yes . .
C52 C53 1.520(12) yes . .
C52 C54 1.503(13) yes . .
C52 C55 1.500(13) yes . .
C56 C57 1.524(13) yes . .
C56 C58 1.531(11) yes . .
C56 C59 1.534(10) yes . .
C60 C61 1.401(12) yes . .
C60 C65 1.382(11) yes . .
C61 C62 1.365(10) yes . .
C62 C63 1.410(11) yes . .
C62 C66 1.548(12) yes . .
C63 C64 1.394(11) yes . .
C64 C65 1.397(10) yes . .
C64 C70 1.533(11) yes . .
C66 C67 1.519(12) yes . .
C66 C68 1.540(10) yes . .
C66 C69 1.527(11) yes . .
C70 C71 1.526(10) yes . .
C70 C72 1.539(9) yes . .
C70 C73 1.525(12) yes . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C47 H47 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C61 H61 0.950 no . .
C63 H63 0.950 no . .
C65 H65 0.950 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.980 no . .
C69 H69B 0.980 no . .
C69 H69C 0.980 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C73 H73A 0.980 no . .
C73 H73B 0.980 no . .
C73 H73C 0.980 no . .
C81 H81A 0.990 no . .
C81 H81B 0.990 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
Cl1 Au1 C1 177.3(2) yes . . .
Cl41 Au41 C41 177.5(2) yes . . .
C1 N2 C3 111.7(7) yes . . .
C1 N2 C6 125.4(7) yes . . .
C3 N2 C6 122.9(6) yes . . .
C1 N5 C4 113.1(7) yes . . .
C1 N5 C20 126.2(7) yes . . .
C4 N5 C20 120.5(7) yes . . .
C41 N42 C43 113.0(7) yes . . .
C41 N42 C46 124.8(8) yes . . .
C43 N42 C46 122.2(6) yes . . .
C41 N45 C44 113.2(6) yes . . .
C41 N45 C60 127.0(7) yes . . .
C44 N45 C60 119.7(7) yes . . .
Au1 C1 N2 125.9(7) yes . . .
Au1 C1 N5 126.0(6) yes . . .
N2 C1 N5 108.1(7) yes . . .
N2 C3 C4 105.3(7) yes . . .
N5 C4 C3 101.5(7) yes . . .
N2 C6 C7 121.1(7) yes . . .
N2 C6 C11 117.9(8) yes . . .
C7 C6 C11 120.9(9) yes . . .
C6 C7 C8 120.3(7) yes . . .
C7 C8 C9 118.3(8) yes . . .
C7 C8 C12 119.6(7) yes . . .
C9 C8 C12 121.9(8) yes . . .
C8 C9 C10 122.4(9) yes . . .
C9 C10 C11 118.1(8) yes . . .
C9 C10 C16 123.0(9) yes . . .
C11 C10 C16 118.9(8) yes . . .
C6 C11 C10 119.9(8) yes . . .
C8 C12 C13 111.4(7) yes . . .
C8 C12 C14 109.0(7) yes . . .
C8 C12 C15 111.6(7) yes . . .
C13 C12 C14 109.3(7) yes . . .
C13 C12 C15 106.5(8) yes . . .
C14 C12 C15 109.0(8) yes . . .
C10 C16 C17 109.7(7) yes . . .
C10 C16 C18 113.8(8) yes . . .
C10 C16 C19 111.1(7) yes . . .
C17 C16 C18 107.8(7) yes . . .
C17 C16 C19 108.3(8) yes . . .
C18 C16 C19 106.1(7) yes . . .
N5 C20 C21 117.8(6) yes . . .
N5 C20 C25 121.1(7) yes . . .
C21 C20 C25 121.0(7) yes . . .
C20 C21 C22 120.7(7) yes . . .
C21 C22 C23 117.5(7) yes . . .
C21 C22 C26 119.9(7) yes . . .
C23 C22 C26 122.5(7) yes . . .
C22 C23 C24 122.5(7) yes . . .
C23 C24 C25 117.4(7) yes . . .
C23 C24 C30 121.8(7) yes . . .
C25 C24 C30 120.7(7) yes . . .
C20 C25 C24 120.8(7) yes . . .
C22 C26 C27 106.9(6) yes . . .
C22 C26 C28 111.2(8) yes . . .
C22 C26 C29 111.2(7) yes . . .
C27 C26 C28 110.6(7) yes . . .
C27 C26 C29 107.4(8) yes . . .
C28 C26 C29 109.4(6) yes . . .
C24 C30 C31 110.1(7) yes . . .
C24 C30 C32 110.0(6) yes . . .
C24 C30 C33 112.3(7) yes . . .
C31 C30 C32 109.2(7) yes . . .
C31 C30 C33 107.9(7) yes . . .
C32 C30 C33 107.1(8) yes . . .
Au41 C41 N42 123.9(6) yes . . .
Au41 C41 N45 127.7(6) yes . . .
N42 C41 N45 108.3(8) yes . . .
N42 C43 C44 102.4(6) yes . . .
N45 C44 C43 103.0(7) yes . . .
N42 C46 C47 119.9(7) yes . . .
N42 C46 C51 120.0(8) yes . . .
C47 C46 C51 120.1(8) yes . . .
C46 C47 C48 120.8(7) yes . . .
C47 C48 C49 117.8(8) yes . . .
C47 C48 C52 121.2(7) yes . . .
C49 C48 C52 120.9(8) yes . . .
C48 C49 C50 121.9(8) yes . . .
C49 C50 C51 118.0(7) yes . . .
C49 C50 C56 122.6(7) yes . . .
C51 C50 C56 119.4(7) yes . . .
C46 C51 C50 121.4(8) yes . . .
C48 C52 C53 110.4(8) yes . . .
C48 C52 C54 112.0(7) yes . . .
C48 C52 C55 109.5(7) yes . . .
C53 C52 C54 106.9(7) yes . . .
C53 C52 C55 107.8(8) yes . . .
C54 C52 C55 110.1(9) yes . . .
C50 C56 C57 112.2(7) yes . . .
C50 C56 C58 108.3(6) yes . . .
C50 C56 C59 109.5(6) yes . . .
C57 C56 C58 108.6(7) yes . . .
C57 C56 C59 108.8(7) yes . . .
C58 C56 C59 109.4(7) yes . . .
N45 C60 C61 120.6(7) yes . . .
N45 C60 C65 120.6(7) yes . . .
C61 C60 C65 118.7(7) yes . . .
C60 C61 C62 121.8(8) yes . . .
C61 C62 C63 118.0(8) yes . . .
C61 C62 C66 121.9(7) yes . . .
C63 C62 C66 120.1(7) yes . . .
C62 C63 C64 122.2(7) yes . . .
C63 C64 C65 117.2(7) yes . . .
C63 C64 C70 122.8(6) yes . . .
C65 C64 C70 120.0(7) yes . . .
C60 C65 C64 121.9(8) yes . . .
C62 C66 C67 112.2(6) yes . . .
C62 C66 C68 107.7(7) yes . . .
C62 C66 C69 109.3(6) yes . . .
C67 C66 C68 109.8(6) yes . . .
C67 C66 C69 109.2(8) yes . . .
C68 C66 C69 108.6(6) yes . . .
C64 C70 C71 112.5(7) yes . . .
C64 C70 C72 107.9(6) yes . . .
C64 C70 C73 110.3(6) yes . . .
C71 C70 C72 108.1(6) yes . . .
C71 C70 C73 108.5(6) yes . . .
C72 C70 C73 109.5(7) yes . . .
Cl81 C81 Cl82 111.3(6) yes . . .
N2 C3 H3A 110.693 no . . .
N2 C3 H3B 110.687 no . . .
C4 C3 H3A 110.686 no . . .
C4 C3 H3B 110.694 no . . .
H3A C3 H3B 108.810 no . . .
N5 C4 H4A 111.484 no . . .
N5 C4 H4B 111.486 no . . .
C3 C4 H4A 111.472 no . . .
C3 C4 H4B 111.470 no . . .
H4A C4 H4B 109.305 no . . .
C6 C7 H7 119.838 no . . .
C8 C7 H7 119.817 no . . .
C8 C9 H9 118.794 no . . .
C10 C9 H9 118.774 no . . .
C6 C11 H11 120.053 no . . .
C10 C11 H11 120.053 no . . .
C12 C13 H13A 109.466 no . . .
C12 C13 H13B 109.469 no . . .
C12 C13 H13C 109.467 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.480 no . . .
H13B C13 H13C 109.477 no . . .
C12 C14 H14A 109.478 no . . .
C12 C14 H14B 109.467 no . . .
C12 C14 H14C 109.471 no . . .
H14A C14 H14B 109.471 no . . .
H14A C14 H14C 109.477 no . . .
H14B C14 H14C 109.465 no . . .
C12 C15 H15A 109.465 no . . .
C12 C15 H15B 109.464 no . . .
C12 C15 H15C 109.465 no . . .
H15A C15 H15B 109.485 no . . .
H15A C15 H15C 109.465 no . . .
H15B C15 H15C 109.483 no . . .
C16 C17 H17A 109.470 no . . .
C16 C17 H17B 109.474 no . . .
C16 C17 H17C 109.470 no . . .
H17A C17 H17B 109.490 no . . .
H17A C17 H17C 109.454 no . . .
H17B C17 H17C 109.470 no . . .
C16 C18 H18A 109.474 no . . .
C16 C18 H18B 109.475 no . . .
C16 C18 H18C 109.469 no . . .
H18A C18 H18B 109.469 no . . .
H18A C18 H18C 109.477 no . . .
H18B C18 H18C 109.465 no . . .
C16 C19 H19A 109.474 no . . .
C16 C19 H19B 109.470 no . . .
C16 C19 H19C 109.470 no . . .
H19A C19 H19B 109.468 no . . .
H19A C19 H19C 109.481 no . . .
H19B C19 H19C 109.465 no . . .
C20 C21 H21 119.671 no . . .
C22 C21 H21 119.669 no . . .
C22 C23 H23 118.767 no . . .
C24 C23 H23 118.760 no . . .
C20 C25 H25 119.590 no . . .
C24 C25 H25 119.594 no . . .
C26 C27 H27A 109.480 no . . .
C26 C27 H27B 109.472 no . . .
C26 C27 H27C 109.473 no . . .
H27A C27 H27B 109.461 no . . .
H27A C27 H27C 109.469 no . . .
H27B C27 H27C 109.473 no . . .
C26 C28 H28A 109.468 no . . .
C26 C28 H28B 109.473 no . . .
C26 C28 H28C 109.476 no . . .
H28A C28 H28B 109.464 no . . .
H28A C28 H28C 109.471 no . . .
H28B C28 H28C 109.476 no . . .
C26 C29 H29A 109.478 no . . .
C26 C29 H29B 109.474 no . . .
C26 C29 H29C 109.473 no . . .
H29A C29 H29B 109.459 no . . .
H29A C29 H29C 109.472 no . . .
H29B C29 H29C 109.473 no . . .
C30 C31 H31A 109.461 no . . .
C30 C31 H31B 109.461 no . . .
C30 C31 H31C 109.471 no . . .
H31A C31 H31B 109.463 no . . .
H31A C31 H31C 109.488 no . . .
H31B C31 H31C 109.483 no . . .
C30 C32 H32A 109.470 no . . .
C30 C32 H32B 109.481 no . . .
C30 C32 H32C 109.468 no . . .
H32A C32 H32B 109.481 no . . .
H32A C32 H32C 109.462 no . . .
H32B C32 H32C 109.466 no . . .
C30 C33 H33A 109.463 no . . .
C30 C33 H33B 109.470 no . . .
C30 C33 H33C 109.468 no . . .
H33A C33 H33B 109.474 no . . .
H33A C33 H33C 109.467 no . . .
H33B C33 H33C 109.485 no . . .
N42 C43 H43A 111.285 no . . .
N42 C43 H43B 111.286 no . . .
C44 C43 H43A 111.306 no . . .
C44 C43 H43B 111.298 no . . .
H43A C43 H43B 109.191 no . . .
N45 C44 H44A 111.174 no . . .
N45 C44 H44B 111.175 no . . .
C43 C44 H44A 111.174 no . . .
C43 C44 H44B 111.166 no . . .
H44A C44 H44B 109.082 no . . .
C46 C47 H47 119.602 no . . .
C48 C47 H47 119.611 no . . .
C48 C49 H49 119.066 no . . .
C50 C49 H49 119.077 no . . .
C46 C51 H51 119.266 no . . .
C50 C51 H51 119.288 no . . .
C52 C53 H53A 109.475 no . . .
C52 C53 H53B 109.473 no . . .
C52 C53 H53C 109.466 no . . .
H53A C53 H53B 109.478 no . . .
H53A C53 H53C 109.466 no . . .
H53B C53 H53C 109.470 no . . .
C52 C54 H54A 109.474 no . . .
C52 C54 H54B 109.468 no . . .
C52 C54 H54C 109.475 no . . .
H54A C54 H54B 109.458 no . . .
H54A C54 H54C 109.478 no . . .
H54B C54 H54C 109.474 no . . .
C52 C55 H55A 109.466 no . . .
C52 C55 H55B 109.473 no . . .
C52 C55 H55C 109.466 no . . .
H55A C55 H55B 109.468 no . . .
H55A C55 H55C 109.475 no . . .
H55B C55 H55C 109.478 no . . .
C56 C57 H57A 109.461 no . . .
C56 C57 H57B 109.470 no . . .
C56 C57 H57C 109.476 no . . .
H57A C57 H57B 109.473 no . . .
H57A C57 H57C 109.481 no . . .
H57B C57 H57C 109.466 no . . .
C56 C58 H58A 109.474 no . . .
C56 C58 H58B 109.478 no . . .
C56 C58 H58C 109.469 no . . .
H58A C58 H58B 109.482 no . . .
H58A C58 H58C 109.453 no . . .
H58B C58 H58C 109.472 no . . .
C56 C59 H59A 109.469 no . . .
C56 C59 H59B 109.469 no . . .
C56 C59 H59C 109.462 no . . .
H59A C59 H59B 109.495 no . . .
H59A C59 H59C 109.468 no . . .
H59B C59 H59C 109.464 no . . .
C60 C61 H61 119.076 no . . .
C62 C61 H61 119.094 no . . .
C62 C63 H63 118.879 no . . .
C64 C63 H63 118.872 no . . .
C60 C65 H65 119.032 no . . .
C64 C65 H65 119.023 no . . .
C66 C67 H67A 109.478 no . . .
C66 C67 H67B 109.479 no . . .
C66 C67 H67C 109.461 no . . .
H67A C67 H67B 109.478 no . . .
H67A C67 H67C 109.471 no . . .
H67B C67 H67C 109.460 no . . .
C66 C68 H68A 109.471 no . . .
C66 C68 H68B 109.470 no . . .
C66 C68 H68C 109.471 no . . .
H68A C68 H68B 109.466 no . . .
H68A C68 H68C 109.468 no . . .
H68B C68 H68C 109.481 no . . .
C66 C69 H69A 109.473 no . . .
C66 C69 H69B 109.472 no . . .
C66 C69 H69C 109.464 no . . .
H69A C69 H69B 109.472 no . . .
H69A C69 H69C 109.472 no . . .
H69B C69 H69C 109.475 no . . .
C70 C71 H71A 109.475 no . . .
C70 C71 H71B 109.469 no . . .
C70 C71 H71C 109.477 no . . .
H71A C71 H71B 109.469 no . . .
H71A C71 H71C 109.461 no . . .
H71B C71 H71C 109.475 no . . .
C70 C72 H72A 109.479 no . . .
C70 C72 H72B 109.466 no . . .
C70 C72 H72C 109.460 no . . .
H72A C72 H72B 109.473 no . . .
H72A C72 H72C 109.482 no . . .
H72B C72 H72C 109.468 no . . .
C70 C73 H73A 109.474 no . . .
C70 C73 H73B 109.476 no . . .
C70 C73 H73C 109.475 no . . .
H73A C73 H73B 109.472 no . . .
H73A C73 H73C 109.461 no . . .
H73B C73 H73C 109.469 no . . .
Cl81 C81 H81A 109.360 no . . .
Cl81 C81 H81B 109.369 no . . .
Cl82 C81 H81A 109.357 no . . .
Cl82 C81 H81B 109.365 no . . .
H81A C81 H81B 107.995 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
C1 N2 C3 C4 3.6(8) no . . . .
C3 N2 C1 Au1 178.9(5) no . . . .
C3 N2 C1 N5 0.2(8) no . . . .
C1 N2 C6 C7 -48.5(9) no . . . .
C1 N2 C6 C11 133.5(7) no . . . .
C6 N2 C1 Au1 0.2(10) no . . . .
C6 N2 C1 N5 -178.5(6) no . . . .
C3 N2 C6 C7 132.9(7) no . . . .
C3 N2 C6 C11 -45.1(9) no . . . .
C6 N2 C3 C4 -177.7(5) no . . . .
C1 N5 C4 C3 6.0(7) no . . . .
C4 N5 C1 Au1 177.2(5) no . . . .
C4 N5 C1 N2 -4.1(8) no . . . .
C1 N5 C20 C21 -124.6(8) no . . . .
C1 N5 C20 C25 52.0(10) no . . . .
C20 N5 C1 Au1 -6.7(10) no . . . .
C20 N5 C1 N2 172.0(6) no . . . .
C4 N5 C20 C21 51.3(9) no . . . .
C4 N5 C20 C25 -132.2(7) no . . . .
C20 N5 C4 C3 -170.3(5) no . . . .
C41 N42 C43 C44 -1.4(7) no . . . .
C43 N42 C41 Au41 177.8(5) no . . . .
C43 N42 C41 N45 -0.3(7) no . . . .
C41 N42 C46 C47 -47.1(9) no . . . .
C41 N42 C46 C51 131.9(7) no . . . .
C46 N42 C41 Au41 -2.1(9) no . . . .
C46 N42 C41 N45 179.8(6) no . . . .
C43 N42 C46 C47 133.0(7) no . . . .
C43 N42 C46 C51 -48.0(9) no . . . .
C46 N42 C43 C44 178.5(5) no . . . .
C41 N45 C44 C43 -2.8(7) no . . . .
C44 N45 C41 Au41 -176.0(5) no . . . .
C44 N45 C41 N42 2.0(7) no . . . .
C41 N45 C60 C61 -144.7(7) no . . . .
C41 N45 C60 C65 38.4(9) no . . . .
C60 N45 C41 Au41 5.9(10) no . . . .
C60 N45 C41 N42 -176.1(5) no . . . .
C44 N45 C60 C61 37.3(8) no . . . .
C44 N45 C60 C65 -139.6(7) no . . . .
C60 N45 C44 C43 175.4(5) no . . . .
N2 C3 C4 N5 -5.4(7) no . . . .
N2 C6 C7 C8 -179.6(5) no . . . .
N2 C6 C11 C10 178.8(5) no . . . .
C7 C6 C11 C10 0.8(10) no . . . .
C11 C6 C7 C8 -1.7(10) no . . . .
C6 C7 C8 C9 1.2(10) no . . . .
C6 C7 C8 C12 176.8(6) no . . . .
C7 C8 C9 C10 0.1(10) no . . . .
C7 C8 C12 C13 38.7(9) no . . . .
C7 C8 C12 C14 -82.0(8) no . . . .
C7 C8 C12 C15 157.6(6) no . . . .
C9 C8 C12 C13 -145.9(6) no . . . .
C9 C8 C12 C14 93.4(8) no . . . .
C9 C8 C12 C15 -27.0(9) no . . . .
C12 C8 C9 C10 -175.4(6) no . . . .
C8 C9 C10 C11 -0.9(10) no . . . .
C8 C9 C10 C16 178.9(6) no . . . .
C9 C10 C11 C6 0.4(10) no . . . .
C9 C10 C16 C17 -115.1(8) no . . . .
C9 C10 C16 C18 5.7(10) no . . . .
C9 C10 C16 C19 125.2(8) no . . . .
C11 C10 C16 C17 64.6(9) no . . . .
C11 C10 C16 C18 -174.6(6) no . . . .
C11 C10 C16 C19 -55.0(10) no . . . .
C16 C10 C11 C6 -179.3(6) no . . . .
N5 C20 C21 C22 177.5(6) no . . . .
N5 C20 C25 C24 -179.1(6) no . . . .
C21 C20 C25 C24 -2.7(11) no . . . .
C25 C20 C21 C22 1.0(11) no . . . .
C20 C21 C22 C23 0.6(11) no . . . .
C20 C21 C22 C26 178.8(6) no . . . .
C21 C22 C23 C24 -0.6(11) no . . . .
C21 C22 C26 C27 -75.3(9) no . . . .
C21 C22 C26 C28 45.6(9) no . . . .
C21 C22 C26 C29 167.8(6) no . . . .
C23 C22 C26 C27 102.9(8) no . . . .
C23 C22 C26 C28 -136.3(7) no . . . .
C23 C22 C26 C29 -14.1(10) no . . . .
C26 C22 C23 C24 -178.8(6) no . . . .
C22 C23 C24 C25 -1.0(11) no . . . .
C22 C23 C24 C30 -179.1(6) no . . . .
C23 C24 C25 C20 2.6(11) no . . . .
C23 C24 C30 C31 119.6(8) no . . . .
C23 C24 C30 C32 -120.0(7) no . . . .
C23 C24 C30 C33 -0.7(10) no . . . .
C25 C24 C30 C31 -58.5(8) no . . . .
C25 C24 C30 C32 62.0(10) no . . . .
C25 C24 C30 C33 -178.8(6) no . . . .
C30 C24 C25 C20 -179.3(6) no . . . .
N42 C43 C44 N45 2.3(7) no . . . .
N42 C46 C47 C48 177.7(6) no . . . .
N42 C46 C51 C50 -177.6(6) no . . . .
C47 C46 C51 C50 1.4(10) no . . . .
C51 C46 C47 C48 -1.3(10) no . . . .
C46 C47 C48 C49 -0.1(10) no . . . .
C46 C47 C48 C52 -176.2(6) no . . . .
C47 C48 C49 C50 1.4(10) no . . . .
C47 C48 C52 C53 -25.7(9) no . . . .
C47 C48 C52 C54 -144.7(6) no . . . .
C47 C48 C52 C55 92.8(8) no . . . .
C49 C48 C52 C53 158.2(6) no . . . .
C49 C48 C52 C54 39.2(9) no . . . .
C49 C48 C52 C55 -83.2(8) no . . . .
C52 C48 C49 C50 177.5(6) no . . . .
C48 C49 C50 C51 -1.2(10) no . . . .
C48 C49 C50 C56 178.7(6) no . . . .
C49 C50 C51 C46 -0.2(10) no . . . .
C49 C50 C56 C57 7.9(9) no . . . .
C49 C50 C56 C58 -112.0(8) no . . . .
C49 C50 C56 C59 128.7(7) no . . . .
C51 C50 C56 C57 -172.2(6) no . . . .
C51 C50 C56 C58 67.9(8) no . . . .
C51 C50 C56 C59 -51.3(9) no . . . .
C56 C50 C51 C46 179.9(6) no . . . .
N45 C60 C61 C62 178.8(6) no . . . .
N45 C60 C65 C64 -179.0(6) no . . . .
C61 C60 C65 C64 4.0(10) no . . . .
C65 C60 C61 C62 -4.2(10) no . . . .
C60 C61 C62 C63 2.5(10) no . . . .
C60 C61 C62 C66 -177.2(6) no . . . .
C61 C62 C63 C64 -0.6(10) no . . . .
C61 C62 C66 C67 -4.1(9) no . . . .
C61 C62 C66 C68 116.8(7) no . . . .
C61 C62 C66 C69 -125.4(7) no . . . .
C63 C62 C66 C67 176.2(6) no . . . .
C63 C62 C66 C68 -62.9(7) no . . . .
C63 C62 C66 C69 55.0(8) no . . . .
C66 C62 C63 C64 179.1(5) no . . . .
C62 C63 C64 C65 0.5(9) no . . . .
C62 C63 C64 C70 177.9(6) no . . . .
C63 C64 C65 C60 -2.2(10) no . . . .
C63 C64 C70 C71 6.6(9) no . . . .
C63 C64 C70 C72 -112.6(7) no . . . .
C63 C64 C70 C73 127.8(6) no . . . .
C65 C64 C70 C71 -176.1(6) no . . . .
C65 C64 C70 C72 64.8(8) no . . . .
C65 C64 C70 C73 -54.8(8) no . . . .
C70 C64 C65 C60 -179.7(6) 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
Au1 C6 3.360(8) no . .
Au1 C7 3.287(8) no . .
Au1 C20 3.382(9) no . .
Au1 C25 3.322(9) no . .
Au41 C46 3.315(8) no . .
Au41 C47 3.191(7) no . .
Au41 C60 3.432(9) no . .
Au41 C65 3.283(8) no . .
N2 C20 3.575(11) no . .
N5 C6 3.562(12) no . .
N42 C60 3.559(10) no . .
N45 C46 3.527(10) no . .
C1 C7 3.073(12) no . .
C1 C11 3.581(12) no . .
C1 C21 3.525(12) no . .
C1 C25 3.106(12) no . .
C3 C11 3.025(14) no . .
C4 C21 3.036(11) no . .
C6 C9 2.744(13) no . .
C7 C10 2.801(11) no . .
C7 C13 2.919(13) no . .
C7 C14 3.218(12) no . .
C8 C11 2.795(12) no . .
C9 C14 3.365(11) no . .
C9 C15 2.912(14) no . .
C9 C17 3.550(12) no . .
C9 C18 2.895(12) no . .
C11 C17 3.061(12) no . .
C11 C19 3.010(12) no . .
C20 C23 2.740(11) no . .
C21 C24 2.796(10) no . .
C21 C27 3.149(13) no . .
C21 C28 2.972(11) no . .
C22 C25 2.792(11) no . .
C23 C27 3.449(12) no . .
C23 C29 2.878(11) no . .
C23 C31 3.584(12) no . .
C23 C32 3.591(11) no . .
C23 C33 2.845(11) no . .
C25 C31 3.048(11) no . .
C25 C32 3.079(12) no . .
C41 C47 3.031(11) no . .
C41 C51 3.559(11) no . .
C41 C65 3.023(11) no . .
C43 C51 3.043(12) no . .
C44 C61 2.983(10) no . .
C46 C49 2.761(12) no . .
C47 C50 2.799(10) no . .
C47 C53 2.846(15) no . .
C47 C55 3.334(16) no . .
C48 C51 2.794(12) no . .
C49 C54 2.958(14) no . .
C49 C55 3.270(14) no . .
C49 C57 2.877(11) no . .
C49 C58 3.523(11) no . .
C51 C58 3.089(10) no . .
C51 C59 2.971(10) no . .
C60 C63 2.766(10) no . .
C61 C64 2.794(11) no . .
C61 C67 2.854(13) no . .
C61 C68 3.539(10) no . .
C62 C65 2.785(12) no . .
C63 C68 3.070(10) no . .
C63 C69 3.028(13) no . .
C63 C71 2.884(11) no . .
C63 C72 3.529(10) no . .
C65 C72 3.067(10) no . .
C65 C73 3.021(12) no . .
Cl1 C4 3.354(10) no . 4_564
Cl1 C41 3.589(7) no . 1_565
Cl41 Cl81 3.593(4) no . 4_554
Cl81 Cl41 3.593(4) no . 4_555
Cl81 N2 3.483(6) no . .
Cl81 N42 3.534(6) no . .
Cl82 C61 3.396(7) no . .
N2 Cl81 3.483(6) no . .
N42 Cl81 3.534(6) no . .
C4 Cl1 3.354(10) no . 4_565
C41 Cl1 3.589(7) no . 1_545
C61 Cl82 3.396(7) no . .
Au1 H7 2.8740 no . .
Au1 H25 2.9163 no . .
Au41 H47 2.8100 no . .
Au41 H65 2.7791 no . .
Au41 H73A 3.5079 no . .
Cl1 H31C 3.5588 no . .
Cl41 H55C 3.3451 no . .
Cl41 H73A 3.5065 no . .
N2 H4A 2.9776 no . .
N2 H4B 3.0483 no . .
N2 H7 2.6226 no . .
N2 H11 2.5811 no . .
N5 H3A 2.9417 no . .
N5 H3B 3.0154 no . .
N5 H21 2.5599 no . .
N5 H25 2.6178 no . .
N42 H44A 3.0102 no . .
N42 H44B 2.9790 no . .
N42 H47 2.6034 no . .
N42 H51 2.5751 no . .
N45 H43A 3.0260 no . .
N45 H43B 2.9949 no . .
N45 H61 2.6236 no . .
N45 H65 2.6035 no . .
C1 H3A 2.9596 no . .
C1 H3B 3.0018 no . .
C1 H4A 2.9784 no . .
C1 H4B 3.0482 no . .
C1 H7 2.8964 no . .
C1 H25 2.9457 no . .
C3 H11 2.7905 no . .
C4 H21 2.7979 no . .
C6 H3A 2.8178 no . .
C6 H3B 2.7899 no . .
C7 H9 3.2439 no . .
C7 H11 3.2686 no . .
C7 H13A 2.6469 no . .
C7 H13C 3.0733 no . .
C7 H14B 2.9713 no . .
C7 H14C 3.5356 no . .
C8 H13A 2.7275 no . .
C8 H13B 3.3768 no . .
C8 H13C 2.7316 no . .
C8 H14A 3.3332 no . .
C8 H14B 2.6720 no . .
C8 H14C 2.6551 no . .
C8 H15A 3.3790 no . .
C8 H15B 2.7289 no . .
C8 H15C 2.7367 no . .
C9 H7 3.2528 no . .
C9 H11 3.2483 no . .
C9 H14C 3.1445 no . .
C9 H15B 2.6721 no . .
C9 H15C 2.9908 no . .
C9 H17A 3.4428 no . .
C9 H18A 2.8437 no . .
C9 H18B 2.7778 no . .
C10 H17A 2.6766 no . .
C10 H17B 2.6825 no . .
C10 H17C 3.3351 no . .
C10 H18A 2.7515 no . .
C10 H18B 2.7512 no . .
C10 H18C 3.3769 no . .
C10 H19A 2.7102 no . .
C10 H19B 2.7147 no . .
C10 H19C 3.3565 no . .
C11 H3A 2.8459 no . .
C11 H3B 3.2589 no . .
C11 H7 3.2696 no . .
C11 H9 3.2423 no . .
C11 H17A 3.3413 no . .
C11 H17B 2.7713 no . .
C11 H19A 2.7162 no . .
C11 H19B 3.2592 no . .
C12 H7 2.6609 no . .
C12 H9 2.7099 no . .
C13 H7 2.6074 no . .
C13 H14A 2.6686 no . .
C13 H14B 2.6814 no . .
C13 H14C 3.3438 no . .
C13 H15A 2.6313 no . .
C13 H15B 3.3263 no . .
C13 H15C 2.6508 no . .
C14 H7 3.2274 no . .
C14 H9 3.4586 no . .
C14 H13A 2.6859 no . .
C14 H13B 2.6747 no . .
C14 H13C 3.3395 no . .
C14 H15A 2.6693 no . .
C14 H15B 2.6827 no . .
C14 H15C 3.3370 no . .
C15 H9 2.5550 no . .
C15 H13A 3.3266 no . .
C15 H13B 2.6286 no . .
C15 H13C 2.6534 no . .
C15 H14A 2.6473 no . .
C15 H14B 3.3409 no . .
C15 H14C 2.6942 no . .
C16 H9 2.7015 no . .
C16 H11 2.6498 no . .
C17 H11 2.9382 no . .
C17 H18A 3.3301 no . .
C17 H18B 2.6684 no . .
C17 H18C 2.6394 no . .
C17 H19A 2.6800 no . .
C17 H19B 3.3445 no . .
C17 H19C 2.6677 no . .
C18 H9 2.5106 no . .
C18 H17A 2.6913 no . .
C18 H17B 3.3284 no . .
C18 H17C 2.6189 no . .
C18 H19A 3.3142 no . .
C18 H19B 2.6591 no . .
C18 H19C 2.6003 no . .
C19 H11 2.8106 no . .
C19 H17A 3.3462 no . .
C19 H17B 2.6790 no . .
C19 H17C 2.6644 no . .
C19 H18A 2.6451 no . .
C19 H18B 3.3171 no . .
C19 H18C 2.6080 no . .
C20 H4A 2.8783 no . .
C20 H4B 2.7588 no . .
C21 H4A 3.4504 no . .
C21 H4B 2.7739 no . .
C21 H23 3.2442 no . .
C21 H25 3.2450 no . .
C21 H27A 2.8633 no . .
C21 H27B 3.4535 no . .
C21 H28A 3.1577 no . .
C21 H28B 2.6899 no . .
C22 H27A 2.6526 no . .
C22 H27B 2.6532 no . .
C22 H27C 3.3346 no . .
C22 H28A 2.7212 no . .
C22 H28B 2.7228 no . .
C22 H28C 3.3744 no . .
C22 H29A 3.3768 no . .
C22 H29B 2.7565 no . .
C22 H29C 2.6963 no . .
C23 H21 3.2522 no . .
C23 H25 3.2458 no . .
C23 H27B 3.2654 no . .
C23 H29B 2.7473 no . .
C23 H29C 2.8079 no . .
C23 H31A 3.5155 no . .
C23 H32B 3.5132 no . .
C23 H33A 2.7352 no . .
C23 H33B 2.7567 no . .
C24 H31A 2.7045 no . .
C24 H31B 3.3403 no . .
C24 H31C 2.6583 no . .
C24 H32A 3.3447 no . .
C24 H32B 2.6939 no . .
C24 H32C 2.6767 no . .
C24 H33A 2.7172 no . .
C24 H33B 2.7242 no . .
C24 H33C 3.3640 no . .
C25 H21 3.2452 no . .
C25 H23 3.2405 no . .
C25 H31A 3.3322 no . .
C25 H31C 2.7281 no . .
C25 H32B 3.3547 no . .
C25 H32C 2.7797 no . .
C26 H21 2.6747 no . .
C26 H23 2.7301 no . .
C27 H21 3.1053 no . .
C27 H23 3.5875 no . .
C27 H28A 3.3714 no . .
C27 H28B 2.7030 no . .
C27 H28C 2.7242 no . .
C27 H29A 2.7146 no . .
C27 H29B 2.6003 no . .
C27 H29C 3.3336 no . .
C28 H21 2.7129 no . .
C28 H27A 2.7264 no . .
C28 H27B 3.3687 no . .
C28 H27C 2.7074 no . .
C28 H29A 2.6322 no . .
C28 H29B 3.3448 no . .
C28 H29C 2.7414 no . .
C29 H23 2.4975 no . .
C29 H27A 3.3352 no . .
C29 H27B 2.6537 no . .
C29 H27C 2.6629 no . .
C29 H28A 2.7095 no . .
C29 H28B 3.3483 no . .
C29 H28C 2.6594 no . .
C30 H23 2.6977 no . .
C30 H25 2.6859 no . .
C31 H25 2.8843 no . .
C31 H32A 2.6486 no . .
C31 H32B 3.3262 no . .
C31 H32C 2.6803 no . .
C31 H33A 2.6477 no . .
C31 H33B 3.3047 no . .
C31 H33C 2.6160 no . .
C32 H25 2.9463 no . .
C32 H31A 3.3269 no . .
C32 H31B 2.6329 no . .
C32 H31C 2.6930 no . .
C32 H33A 3.3022 no . .
C32 H33B 2.6241 no . .
C32 H33C 2.6180 no . .
C33 H23 2.4484 no . .
C33 H31A 2.6308 no . .
C33 H31B 2.6333 no . .
C33 H31C 3.3047 no . .
C33 H32A 2.6142 no . .
C33 H32B 2.6328 no . .
C33 H32C 3.3003 no . .
C41 H43A 3.0126 no . .
C41 H43B 2.9964 no . .
C41 H44A 2.9997 no . .
C41 H44B 2.9675 no . .
C41 H47 2.8477 no . .
C41 H65 2.8011 no . .
C43 H51 2.8106 no . .
C44 H61 2.7086 no . .
C46 H43A 2.7897 no . .
C46 H43B 2.8073 no . .
C47 H49 3.2556 no . .
C47 H51 3.2545 no . .
C47 H53A 2.9322 no . .
C47 H53C 2.5850 no . .
C47 H55C 3.1015 no . .
C48 H53A 2.7071 no . .
C48 H53B 3.3497 no . .
C48 H53C 2.6777 no . .
C48 H54A 2.7223 no . .
C48 H54B 3.3543 no . .
C48 H54C 2.6896 no . .
C48 H55A 3.3253 no . .
C48 H55B 2.6853 no . .
C48 H55C 2.6323 no . .
C49 H47 3.2644 no . .
C49 H51 3.2440 no . .
C49 H54A 2.7029 no . .
C49 H54C 3.0763 no . .
C49 H55B 3.0407 no . .
C49 H55C 3.5618 no . .
C49 H57A 2.8284 no . .
C49 H57B 2.7336 no . .
C49 H58A 3.3889 no . .
C50 H57A 2.7346 no . .
C50 H57B 2.7333 no . .
C50 H57C 3.3790 no . .
C50 H58A 2.6635 no . .
C50 H58B 2.6689 no . .
C50 H58C 3.3396 no . .
C50 H59A 2.6884 no . .
C50 H59B 2.6939 no . .
C50 H59C 3.3553 no . .
C51 H43A 2.8545 no . .
C51 H43B 3.3434 no . .
C51 H47 3.2527 no . .
C51 H49 3.2427 no . .
C51 H58A 3.3717 no . .
C51 H58B 2.7960 no . .
C51 H59A 2.6653 no . .
C51 H59B 3.1908 no . .
C52 H47 2.6895 no . .
C52 H49 2.7103 no . .
C53 H47 2.4907 no . .
C53 H54A 3.2889 no . .
C53 H54B 2.5805 no . .
C53 H54C 2.6314 no . .
C53 H55A 2.5921 no . .
C53 H55B 3.2971 no . .
C53 H55C 2.6480 no . .
C54 H49 2.6718 no . .
C54 H53A 2.6107 no . .
C54 H53B 2.6099 no . .
C54 H53C 3.2859 no . .
C54 H55A 2.6520 no . .
C54 H55B 2.6528 no . .
C54 H55C 3.3085 no . .
C55 H47 3.4215 no . .
C55 H49 3.2874 no . .
C55 H53A 3.2937 no . .
C55 H53B 2.6129 no . .
C55 H53C 2.6367 no . .
C55 H54A 2.6520 no . .
C55 H54B 2.6538 no . .
C55 H54C 3.3080 no . .
C56 H49 2.7199 no . .
C56 H51 2.6593 no . .
C57 H49 2.4933 no . .
C57 H58A 2.6834 no . .
C57 H58B 3.3314 no . .
C57 H58C 2.6458 no . .
C57 H59A 3.3349 no . .
C57 H59B 2.6889 no . .
C57 H59C 2.6503 no . .
C58 H51 2.9759 no . .
C58 H57A 3.3332 no . .
C58 H57B 2.6612 no . .
C58 H57C 2.6643 no . .
C58 H59A 2.6787 no . .
C58 H59B 3.3497 no . .
C58 H59C 2.6954 no . .
C59 H51 2.7448 no . .
C59 H57A 2.6758 no . .
C59 H57B 3.3374 no . .
C59 H57C 2.6585 no . .
C59 H58A 3.3505 no . .
C59 H58B 2.6781 no . .
C59 H58C 2.6949 no . .
C60 H44A 2.7493 no . .
C60 H44B 2.8066 no . .
C61 H44A 3.1342 no . .
C61 H44B 2.8409 no . .
C61 H63 3.2318 no . .
C61 H65 3.2498 no . .
C61 H67A 2.7335 no . .
C61 H67B 2.7856 no . .
C61 H68A 3.4459 no . .
C61 H69B 3.5725 no . .
C62 H67A 2.7348 no . .
C62 H67B 2.7372 no . .
C62 H67C 3.3851 no . .
C62 H68A 2.6918 no . .
C62 H68B 3.3489 no . .
C62 H68C 2.6497 no . .
C62 H69A 3.3589 no . .
C62 H69B 2.7159 no . .
C62 H69C 2.6657 no . .
C63 H61 3.2394 no . .
C63 H65 3.2419 no . .
C63 H68A 3.3639 no . .
C63 H68C 2.7372 no . .
C63 H69B 3.2971 no . .
C63 H69C 2.6915 no . .
C63 H71B 2.8577 no . .
C63 H71C 2.7217 no . .
C63 H72C 3.4042 no . .
C64 H71A 3.3797 no . .
C64 H71B 2.7551 no . .
C64 H71C 2.7218 no . .
C64 H72A 2.6535 no . .
C64 H72B 3.3367 no . .
C64 H72C 2.6722 no . .
C64 H73A 2.7013 no . .
C64 H73B 2.6912 no . .
C64 H73C 3.3548 no . .
C65 H61 3.2470 no . .
C65 H63 3.2418 no . .
C65 H72A 2.7536 no . .
C65 H72C 3.3527 no . .
C65 H73A 2.7309 no . .
C65 H73B 3.2458 no . .
C66 H61 2.6891 no . .
C66 H63 2.6927 no . .
C67 H61 2.4540 no . .
C67 H68A 2.6890 no . .
C67 H68B 2.6941 no . .
C67 H68C 3.3475 no . .
C67 H69A 2.6711 no . .
C67 H69B 2.6670 no . .
C67 H69C 3.3316 no . .
C68 H63 2.9313 no . .
C68 H67A 2.6855 no . .
C68 H67B 3.3519 no . .
C68 H67C 2.6874 no . .
C68 H69A 2.6669 no . .
C68 H69B 3.3441 no . .
C68 H69C 2.6759 no . .
C69 H63 2.8235 no . .
C69 H67A 3.3333 no . .
C69 H67B 2.6760 no . .
C69 H67C 2.6578 no . .
C69 H68A 3.3416 no . .
C69 H68B 2.6667 no . .
C69 H68C 2.6826 no . .
C70 H63 2.7211 no . .
C70 H65 2.6703 no . .
C71 H63 2.4980 no . .
C71 H72A 3.3333 no . .
C71 H72B 2.6578 no . .
C71 H72C 2.6675 no . .
C71 H73A 3.3276 no . .
C71 H73B 2.6919 no . .
C71 H73C 2.6269 no . .
C72 H65 2.9374 no . .
C72 H71A 2.6496 no . .
C72 H71B 3.3356 no . .
C72 H71C 2.6699 no . .
C72 H73A 2.6705 no . .
C72 H73B 3.3516 no . .
C72 H73C 2.7021 no . .
C73 H65 2.8194 no . .
C73 H71A 2.6595 no . .
C73 H71B 2.6586 no . .
C73 H71C 3.3286 no . .
C73 H72A 2.6991 no . .
C73 H72B 2.6800 no . .
C73 H72C 3.3490 no . .
H3A H4A 2.7582 no . .
H3A H4B 2.2092 no . .
H3A H11 2.3156 no . .
H3B H4A 2.2104 no . .
H3B H4B 2.7086 no . .
H3B H11 3.1262 no . .
H4A H21 3.3391 no . .
H4B H21 2.2611 no . .
H7 H13A 2.0488 no . .
H7 H13B 3.5007 no . .
H7 H13C 2.8553 no . .
H7 H14B 2.7954 no . .
H9 H14C 3.1077 no . .
H9 H15A 3.4861 no . .
H9 H15B 2.0604 no . .
H9 H15C 2.6567 no . .
H9 H17A 3.5657 no . .
H9 H18A 2.3590 no . .
H9 H18B 2.2322 no . .
H9 H18C 3.4795 no . .
H11 H17A 3.4077 no . .
H11 H17B 2.3985 no . .
H11 H19A 2.2421 no . .
H11 H19B 3.2224 no . .
H13A H14A 2.9596 no . .
H13A H14B 2.5039 no . .
H13A H14C 3.5834 no . .
H13A H15A 3.5289 no . .
H13A H15C 3.5555 no . .
H13B H14A 2.4781 no . .
H13B H14B 2.9619 no . .
H13B H14C 3.5689 no . .
H13B H15A 2.4142 no . .
H13B H15B 3.5277 no . .
H13B H15C 2.9124 no . .
H13C H14A 3.5607 no . .
H13C H14B 3.5757 no . .
H13C H15A 2.9200 no . .
H13C H15B 3.5559 no . .
H13C H15C 2.4616 no . .
H14A H15A 2.4531 no . .
H14A H15B 2.9312 no . .
H14A H15C 3.5436 no . .
H14B H15A 3.5557 no . .
H14B H15B 3.5881 no . .
H14C H15A 2.9803 no . .
H14C H15B 2.5181 no . .
H14C H15C 3.5855 no . .
H17A H18A 3.5880 no . .
H17A H18B 2.5138 no . .
H17A H18C 2.9652 no . .
H17A H19A 3.5796 no . .
H17A H19C 3.5632 no . .
H17B H18B 3.5788 no . .
H17B H18C 3.5223 no . .
H17B H19A 2.4952 no . .
H17B H19B 3.5767 no . .
H17B H19C 2.9537 no . .
H17C H18A 3.5192 no . .
H17C H18B 2.9012 no . .
H17C H18C 2.4051 no . .
H17C H19A 2.9506 no . .
H17C H19B 3.5597 no . .
H17C H19C 2.4663 no . .
H18A H19A 3.5552 no . .
H18A H19B 2.4738 no . .
H18A H19C 2.8867 no . .
H18B H19B 3.5638 no . .
H18B H19C 3.5011 no . .
H18C H19A 3.4990 no . .
H18C H19B 2.9188 no . .
H18C H19C 2.3710 no . .
H21 H27A 2.6108 no . .
H21 H28A 3.0269 no . .
H21 H28B 2.1425 no . .
H21 H28C 3.5831 no . .
H23 H27B 3.2925 no . .
H23 H29A 3.4599 no . .
H23 H29B 2.1671 no . .
H23 H29C 2.3778 no . .
H23 H33A 2.2086 no . .
H23 H33B 2.2329 no . .
H23 H33C 3.4139 no . .
H25 H31A 3.3393 no . .
H25 H31C 2.3039 no . .
H25 H32B 3.4030 no . .
H25 H32C 2.3931 no . .
H27A H28B 2.5373 no . .
H27A H28C 3.0301 no . .
H27A H29B 3.5100 no . .
H27B H29A 3.0112 no . .
H27B H29B 2.3976 no . .
H27B H29C 3.5235 no . .
H27C H28B 2.9704 no . .
H27C H28C 2.5395 no . .
H27C H29A 2.5297 no . .
H27C H29B 2.8569 no . .
H27C H29C 3.5841 no . .
H28A H29A 2.9240 no . .
H28A H29C 2.5878 no . .
H28B H29A 3.5283 no . .
H28C H29A 2.4168 no . .
H28C H29B 3.5300 no . .
H28C H29C 3.0121 no . .
H31A H32A 3.5324 no . .
H31A H32C 3.5851 no . .
H31A H33A 2.4509 no . .
H31A H33B 3.5364 no . .
H31A H33C 2.8884 no . .
H31B H32A 2.4270 no . .
H31B H32B 3.5270 no . .
H31B H32C 2.9269 no . .
H31B H33A 2.9389 no . .
H31B H33B 3.5232 no . .
H31B H33C 2.4196 no . .
H31C H32A 2.9688 no . .
H31C H32B 3.5874 no . .
H31C H32C 2.5257 no . .
H31C H33A 3.5412 no . .
H31C H33C 3.5183 no . .
H32A H33A 3.5154 no . .
H32A H33B 2.8928 no . .
H32A H33C 2.4076 no . .
H32B H33A 3.5325 no . .
H32B H33B 2.4342 no . .
H32B H33C 2.9112 no . .
H32C H33B 3.5270 no . .
H32C H33C 3.5136 no . .
H43A H44A 2.7483 no . .
H43A H44B 2.2384 no . .
H43A H51 2.3290 no . .
H43B H44A 2.2385 no . .
H43B H44B 2.7695 no . .
H43B H51 3.2139 no . .
H44A H61 2.9179 no . .
H44B H61 2.2764 no . .
H47 H53A 2.6029 no . .
H47 H53B 3.4142 no . .
H47 H53C 1.9710 no . .
H47 H55C 3.0620 no . .
H49 H54A 2.1309 no . .
H49 H54B 3.5774 no . .
H49 H54C 2.8803 no . .
H49 H55B 2.8654 no . .
H49 H57A 2.3607 no . .
H49 H57B 2.1770 no . .
H49 H57C 3.4569 no . .
H49 H58A 3.4928 no . .
H51 H58A 3.4547 no . .
H51 H58B 2.4437 no . .
H51 H59A 2.1588 no . .
H51 H59B 3.1246 no . .
H51 H59C 3.5859 no . .
H53A H54A 3.5234 no . .
H53A H54B 2.8516 no . .
H53A H54C 2.4332 no . .
H53A H55A 3.4903 no . .
H53A H55C 3.5442 no . .
H53B H54A 3.4987 no . .
H53B H54B 2.3776 no . .
H53B H54C 2.9250 no . .
H53B H55A 2.3819 no . .
H53B H55B 3.5015 no . .
H53B H55C 2.9281 no . .
H53C H54B 3.4856 no . .
H53C H54C 3.5250 no . .
H53C H55A 2.8810 no . .
H53C H55B 3.5460 no . .
H53C H55C 2.4673 no . .
H54A H55A 2.9396 no . .
H54A H55B 2.4675 no . .
H54A H55C 3.5456 no . .
H54B H55A 2.4687 no . .
H54B H55B 2.9434 no . .
H54B H55C 3.5466 no . .
H54C H55A 3.5453 no . .
H54C H55B 3.5450 no . .
H57A H58A 3.5748 no . .
H57A H58C 3.5479 no . .
H57A H59A 3.5777 no . .
H57A H59B 2.5086 no . .
H57A H59C 2.9343 no . .
H57B H58A 2.4916 no . .
H57B H58B 3.5658 no . .
H57B H58C 2.9151 no . .
H57B H59B 3.5849 no . .
H57B H59C 3.5475 no . .
H57C H58A 2.9753 no . .
H57C H58B 3.5501 no . .
H57C H58C 2.4546 no . .
H57C H59A 3.5460 no . .
H57C H59B 2.9658 no . .
H57C H59C 2.4486 no . .
H58A H59A 3.5713 no . .
H58A H59C 3.5917 no . .
H58B H59A 2.4838 no . .
H58B H59B 3.5702 no . .
H58B H59C 2.9696 no . .
H58C H59A 2.9696 no . .
H58C H59B 3.5906 no . .
H58C H59C 2.5195 no . .
H61 H67A 2.1920 no . .
H61 H67B 2.2700 no . .
H61 H67C 3.4207 no . .
H61 H68A 3.5834 no . .
H63 H68A 3.4154 no . .
H63 H68C 2.3579 no . .
H63 H69B 3.2582 no . .
H63 H69C 2.2226 no . .
H63 H71A 3.4610 no . .
H63 H71B 2.3795 no . .
H63 H71C 2.1700 no . .
H63 H72C 3.5154 no . .
H65 H72A 2.3818 no . .
H65 H72C 3.4162 no . .
H65 H73A 2.2531 no . .
H65 H73B 3.2073 no . .
H67A H68A 2.5018 no . .
H67A H68B 2.9754 no . .
H67A H68C 3.5765 no . .
H67A H69A 3.5616 no . .
H67A H69B 3.5672 no . .
H67B H68A 3.5841 no . .
H67B H68B 3.5887 no . .
H67B H69A 2.9679 no . .
H67B H69B 2.4877 no . .
H67B H69C 3.5672 no . .
H67C H68A 2.9707 no . .
H67C H68B 2.5092 no . .
H67C H68C 3.5804 no . .
H67C H69A 2.4725 no . .
H67C H69B 2.9351 no . .
H67C H69C 3.5554 no . .
H68A H69A 3.5597 no . .
H68A H69C 3.5741 no . .
H68B H69A 2.4692 no . .
H68B H69B 3.5636 no . .
H68B H69C 2.9486 no . .
H68C H69A 2.9588 no . .
H68C H69B 3.5799 no . .
H68C H69C 2.4960 no . .
H71A H72A 3.5464 no . .
H71A H72B 2.4513 no . .
H71A H72C 2.9332 no . .
H71A H73A 3.5392 no . .
H71A H73B 2.9892 no . .
H71A H73C 2.4342 no . .
H71B H72B 3.5522 no . .
H71B H72C 3.5692 no . .
H71B H73A 3.5696 no . .
H71B H73B 2.5031 no . .
H71B H73C 2.8919 no . .
H71C H72A 3.5666 no . .
H71C H72B 2.9486 no . .
H71C H72C 2.4835 no . .
H71C H73B 3.5804 no . .
H71C H73C 3.5315 no . .
H72A H73A 2.4972 no . .
H72A H73B 3.5836 no . .
H72A H73C 3.0084 no . .
H72B H73A 2.9333 no . .
H72B H73B 3.5843 no . .
H72B H73C 2.5105 no . .
H72C H73A 3.5720 no . .
H72C H73C 3.5864 no . .
Au1 H43B 3.1728 no . 1_565
Au1 H47 3.5415 no . 1_565
Au1 H81A 2.9814 no . .
Au41 H28C 3.3733 no . 4_564
Au41 H81B 3.0742 no . .
Cl1 H4A 3.2142 no . 4_564
Cl1 H4B 2.6242 no . 4_564
Cl1 H21 3.5791 no . 4_564
Cl1 H27A 3.3204 no . 4_564
Cl1 H47 3.1639 no . 1_565
Cl1 H53C 3.5429 no . 1_565
Cl1 H65 2.9059 no . 1_565
Cl1 H72A 3.2221 no . 1_565
Cl41 H3B 3.2375 no . 4_554
Cl41 H4A 3.5714 no . 4_554
Cl41 H14A 3.5248 no . .
Cl41 H28A 3.3145 no . 4_564
Cl41 H43A 3.1488 no . 4_554
Cl41 H51 3.3597 no . 4_554
Cl41 H58B 3.4698 no . 4_554
Cl41 H59A 3.3787 no . 4_554
Cl81 H3B 3.2069 no . .
Cl81 H4A 3.4557 no . .
Cl81 H7 3.2610 no . .
Cl81 H43A 3.0926 no . .
Cl81 H44B 3.4531 no . .
Cl81 H51 3.1521 no . .
Cl81 H59A 3.5060 no . .
Cl82 H25 3.0709 no . .
Cl82 H27C 2.8770 no . 4_564
Cl82 H32C 2.8862 no . .
Cl82 H61 3.0761 no . .
Cl82 H67A 3.2229 no . .
Cl82 H73C 3.0982 no . 4_555
N2 H81A 3.5354 no . .
N5 H43B 3.3231 no . 1_565
N42 H81B 3.5015 no . .
N45 H31A 3.5679 no . 1_545
N45 H81B 3.2172 no . .
C1 H43B 3.2300 no . 1_565
C1 H81A 3.1039 no . .
C3 H53B 3.4261 no . 4_555
C3 H53C 3.1613 no . 4_555
C4 H73A 3.4453 no . 4_555
C6 H59B 3.1943 no . .
C7 H53A 3.5252 no . 1_565
C7 H59B 3.1408 no . .
C7 H81A 3.2293 no . .
C8 H53A 3.1254 no . 1_565
C8 H59B 3.0880 no . .
C9 H53A 3.3769 no . 1_565
C9 H54C 3.2303 no . 1_565
C9 H59B 3.0538 no . .
C10 H54C 3.3554 no . 1_565
C10 H59B 3.1096 no . .
C10 H59C 3.5801 no . .
C11 H59B 3.1748 no . .
C11 H59C 3.4558 no . .
C12 H53A 3.5081 no . 1_565
C13 H53A 3.4186 no . 1_565
C14 H18C 3.5625 no . 3_666
C14 H55B 3.4299 no . .
C14 H55C 3.4809 no . .
C14 H59B 3.4756 no . .
C15 H53A 3.4880 no . 1_565
C15 H53B 3.5451 no . 1_565
C15 H58A 3.4131 no . 4_554
C16 H54C 3.5384 no . 1_565
C17 H55A 3.5217 no . 4_555
C17 H59C 3.1844 no . .
C18 H14C 3.4485 no . 3_666
C18 H15B 3.2710 no . 3_666
C18 H54C 3.4009 no . 1_565
C18 H55B 3.2801 no . 3_666
C18 H57A 3.3520 no . 3_666
C19 H54C 3.3768 no . 1_565
C19 H58A 3.4922 no . 1_565
C20 H43B 3.1775 no . 1_565
C20 H44A 3.1550 no . 1_565
C20 H72A 3.5671 no . 4_555
C20 H72B 3.1782 no . 4_555
C21 H43B 3.1662 no . 1_565
C21 H44A 3.1049 no . 1_565
C21 H72A 3.4090 no . 4_555
C21 H72B 3.3269 no . 4_555
C22 H44A 2.9604 no . 1_565
C22 H72B 3.3342 no . 4_555
C23 H44A 2.8529 no . 1_565
C23 H72B 3.1518 no . 4_555
C24 H44A 2.9336 no . 1_565
C24 H72B 3.0167 no . 4_555
C25 H44A 3.0499 no . 1_565
C25 H72B 3.0465 no . 4_555
C27 H31B 3.5078 no . 4_565
C27 H31C 3.2198 no . 4_565
C27 H68A 3.4943 no . 4_565
C27 H69A 3.4108 no . 3_566
C27 H72A 3.5964 no . 4_555
C28 H73B 3.2994 no . 4_565
C29 H68A 3.5900 no . 4_565
C29 H68C 3.4071 no . 4_565
C29 H69B 3.5922 no . 3_566
C29 H71B 3.3682 no . 4_565
C29 H73B 3.2851 no . 4_565
C31 H27A 3.5984 no . 4_564
C31 H27B 3.4479 no . 4_564
C31 H72C 3.3736 no . 1_565
C32 H68A 3.5236 no . .
C32 H71A 3.2352 no . 4_555
C32 H71C 3.5299 no . 2_555
C32 H72B 3.5306 no . 4_555
C33 H68C 3.4730 no . 2_555
C33 H69B 3.1963 no . 1_565
C41 H81B 2.9050 no . .
C43 H28A 3.4068 no . 1_545
C44 H28A 3.3140 no . 1_545
C46 H14B 3.5554 no . .
C49 H14C 3.2461 no . .
C49 H19B 3.4212 no . 1_545
C50 H14B 3.5519 no . .
C50 H14C 3.4327 no . .
C51 H14B 3.4785 no . .
C53 H3A 3.0338 no . 4_554
C53 H13C 3.1337 no . 1_545
C53 H15C 3.0896 no . 1_545
C54 H18A 3.2778 no . 1_545
C54 H19B 3.2895 no . 1_545
C54 H57B 3.3086 no . 3_656
C55 H14A 3.3053 no . .
C55 H18C 3.3846 no . 3_666
C55 H19C 3.5370 no . 3_666
C55 H58C 3.2124 no . 4_554
C55 H59C 3.1392 no . 4_554
C57 H17A 3.3906 no . .
C57 H17C 3.5023 no . 2_646
C57 H18A 3.5154 no . 3_666
C57 H54B 3.3156 no . 3_656
C58 H14A 3.3946 no . 4_555
C58 H15A 2.8523 no . 4_555
C58 H17C 3.2364 no . 2_646
C59 H3B 3.5027 no . .
C59 H17A 3.2516 no . .
C59 H55A 3.3278 no . 4_555
C60 H31A 2.9352 no . 1_545
C61 H31A 3.1483 no . 1_545
C62 H29A 3.4435 no . 4_564
C62 H31A 3.4593 no . 1_545
C63 H29A 2.9563 no . 4_564
C63 H31A 3.4996 no . 1_545
C63 H68B 3.5942 no . 2_545
C64 H29A 3.2684 no . 4_564
C64 H31A 3.2966 no . 1_545
C65 H28C 3.5633 no . 4_564
C65 H31A 2.9647 no . 1_545
C67 H33B 3.4946 no . 3_566
C67 H71A 3.2728 no . 4_555
C67 H71B 3.3094 no . 4_555
C68 H29A 3.2839 no . 4_564
C68 H31B 3.5312 no . 2_545
C68 H32A 3.5904 no . .
C68 H33C 3.4441 no . 2_545
C68 H69C 3.4897 no . 2_555
C68 H71C 3.3460 no . 2_555
C68 H72C 3.5561 no . 2_555
C69 H27B 3.0057 no . 3_566
C69 H29B 3.1622 no . 3_566
C69 H31B 3.4793 no . 2_545
C69 H33A 3.4696 no . 1_545
C69 H72C 3.4032 no . 2_555
C71 H32A 3.5187 no . 2_545
C71 H32B 3.3830 no . 4_554
C71 H67A 3.4096 no . 4_554
C71 H67C 3.5020 no . 4_554
C71 H68B 3.3671 no . 2_545
C72 H27B 3.3729 no . 4_554
C72 H31B 3.5410 no . 1_545
C72 H68B 3.5599 no . 2_545
C72 H69A 3.3154 no . 2_545
C73 H4A 3.2992 no . 4_554
C73 H28A 3.5588 no . 4_564
C81 H7 3.0192 no . .
C81 H13A 3.4942 no . .
H3A C53 3.0338 no . 4_555
H3A H13C 3.1941 no . 4_565
H3A H53A 3.5274 no . 4_555
H3A H53B 2.5937 no . 4_555
H3A H53C 2.6278 no . 4_555
H3B Cl41 3.2375 no . 4_555
H3B Cl81 3.2069 no . .
H3B C59 3.5027 no . .
H3B H53B 3.4232 no . 4_555
H3B H53C 2.9940 no . 4_555
H3B H55C 3.5229 no . 4_555
H3B H59A 2.8554 no . .
H3B H59C 3.4614 no . .
H4A Cl1 3.2142 no . 4_565
H4A Cl41 3.5714 no . 4_555
H4A Cl81 3.4557 no . .
H4A C73 3.2992 no . 4_555
H4A H65 3.4906 no . 4_555
H4A H72A 3.2431 no . 4_555
H4A H73A 2.4924 no . 4_555
H4A H73C 3.2894 no . 4_555
H4B Cl1 2.6242 no . 4_565
H4B H13C 3.1752 no . 4_565
H4B H53C 3.3609 no . 4_555
H7 Cl81 3.2610 no . .
H7 C81 3.0192 no . .
H7 H81A 2.3277 no . .
H7 H81B 3.2402 no . .
H9 H18B 3.1829 no . 3_666
H9 H54C 3.1392 no . 1_565
H9 H59B 3.5477 no . .
H11 H53B 3.2515 no . 4_555
H11 H59C 3.5993 no . .
H13A C81 3.4942 no . .
H13A H28B 3.2344 no . 4_564
H13A H81A 2.8828 no . .
H13A H81B 3.2070 no . .
H13B H28B 3.5073 no . 4_564
H13B H58B 3.2261 no . 4_554
H13C C53 3.1337 no . 1_565
H13C H3A 3.1941 no . 4_564
H13C H4B 3.1752 no . 4_564
H13C H53A 2.6192 no . 1_565
H13C H53B 3.0780 no . 1_565
H13C H53C 3.2043 no . 1_565
H14A Cl41 3.5248 no . .
H14A C55 3.3053 no . .
H14A C58 3.3946 no . 4_554
H14A H18C 3.4763 no . 3_666
H14A H55B 2.9519 no . .
H14A H55C 2.7661 no . .
H14A H58B 2.8893 no . 4_554
H14A H58C 3.0922 no . 4_554
H14B C46 3.5554 no . .
H14B C50 3.5519 no . .
H14B C51 3.4785 no . .
H14B H59B 3.2223 no . .
H14B H81B 3.4815 no . .
H14C C18 3.4485 no . 3_666
H14C C49 3.2461 no . .
H14C C50 3.4327 no . .
H14C H18B 3.3249 no . 3_666
H14C H18C 2.8427 no . 3_666
H14C H49 3.3491 no . .
H14C H55B 3.0389 no . .
H14C H55C 3.5115 no . .
H14C H57A 3.2127 no . .
H14C H59B 2.9907 no . .
H15A C58 2.8523 no . 4_554
H15A H19A 3.4208 no . 4_564
H15A H58A 2.4690 no . 4_554
H15A H58B 2.7313 no . 4_554
H15A H58C 2.8829 no . 4_554
H15B C18 3.2710 no . 3_666
H15B H17A 3.3599 no . 3_666
H15B H17C 3.4884 no . 3_666
H15B H18B 2.6922 no . 3_666
H15B H18C 2.9700 no . 3_666
H15C C53 3.0896 no . 1_565
H15C H19A 3.5858 no . 4_564
H15C H53A 2.7099 no . 1_565
H15C H53B 2.5886 no . 1_565
H15C H54B 3.3491 no . 1_565
H15C H54C 3.5417 no . 1_565
H17A C57 3.3906 no . .
H17A C59 3.2516 no . .
H17A H15B 3.3599 no . 3_666
H17A H55A 3.4006 no . 4_555
H17A H57A 3.2413 no . .
H17A H57C 2.7747 no . .
H17A H59B 3.1182 no . .
H17A H59C 2.5872 no . .
H17B H53B 3.1028 no . 4_555
H17B H54B 3.2628 no . 4_555
H17B H55A 2.8201 no . 4_555
H17B H59C 2.9373 no . .
H17C C57 3.5023 no . 2_656
H17C C58 3.2364 no . 2_656
H17C H15B 3.4884 no . 3_666
H17C H57B 3.2474 no . 2_656
H17C H57C 2.9869 no . 2_656
H17C H58A 3.0025 no . 2_656
H17C H58C 2.6339 no . 2_656
H18A C54 3.2778 no . 1_565
H18A C57 3.5154 no . 3_666
H18A H49 3.1820 no . 3_666
H18A H54A 3.4521 no . 1_565
H18A H54A 3.3872 no . 3_666
H18A H54B 3.3531 no . 1_565
H18A H54C 2.5684 no . 1_565
H18A H55B 3.3810 no . 3_666
H18A H57A 2.7525 no . 3_666
H18A H57B 3.4422 no . 3_666
H18B H9 3.1829 no . 3_666
H18B H14C 3.3249 no . 3_666
H18B H15B 2.6922 no . 3_666
H18B H18B 3.1151 no . 3_666
H18B H57A 3.2861 no . 3_666
H18C C14 3.5625 no . 3_666
H18C C55 3.3846 no . 3_666
H18C H14A 3.4763 no . 3_666
H18C H14C 2.8427 no . 3_666
H18C H15B 2.9700 no . 3_666
H18C H49 3.4800 no . 3_666
H18C H54A 3.5668 no . 3_666
H18C H55B 2.4145 no . 3_666
H18C H57A 3.5162 no . 3_666
H18C H58C 3.1536 no . 2_656
H19A H15A 3.4208 no . 4_565
H19A H15C 3.5858 no . 4_565
H19A H58A 2.9826 no . 1_565
H19B C49 3.4212 no . 1_565
H19B C54 3.2895 no . 1_565
H19B H49 3.1723 no . 1_565
H19B H54A 3.2045 no . 1_565
H19B H54A 3.2889 no . 3_666
H19B H54C 2.5371 no . 1_565
H19B H57B 3.3495 no . 1_565
H19B H58A 3.3149 no . 1_565
H19C C55 3.5370 no . 3_666
H19C H54A 3.4364 no . 3_666
H19C H55A 3.2509 no . 3_666
H19C H55B 2.9335 no . 3_666
H19C H57C 3.2823 no . 2_656
H19C H58C 3.4169 no . 2_656
H21 Cl1 3.5791 no . 4_565
H21 H43B 3.2261 no . 1_565
H23 H44A 3.3219 no . 1_565
H23 H69A 3.4033 no . 3_566
H23 H69B 3.5066 no . 3_566
H25 Cl82 3.0709 no . .
H25 H44A 3.5901 no . 1_565
H25 H72B 3.5202 no . 4_555
H25 H73C 3.5563 no . 4_555
H25 H81A 3.2414 no . .
H27A Cl1 3.3204 no . 4_565
H27A C31 3.5984 no . 4_565
H27A H31B 3.4837 no . 4_565
H27A H31C 2.8478 no . 4_565
H27A H72A 3.1016 no . 4_555
H27A H72C 3.5661 no . 4_555
H27B C31 3.4479 no . 4_565
H27B C69 3.0057 no . 3_566
H27B C72 3.3729 no . 4_555
H27B H31B 2.9145 no . 4_565
H27B H31C 3.0705 no . 4_565
H27B H68A 3.4401 no . 4_565
H27B H69A 2.4468 no . 3_566
H27B H69B 3.2393 no . 3_566
H27B H69C 2.8810 no . 3_566
H27B H72A 3.2211 no . 4_555
H27B H72B 3.4388 no . 4_555
H27B H72C 2.9188 no . 4_555
H27C Cl82 2.8770 no . 4_565
H27C H31B 3.5955 no . 4_565
H27C H31C 3.2057 no . 4_565
H27C H32C 3.2986 no . 4_565
H27C H68A 2.7559 no . 4_565
H28A Cl41 3.3145 no . 4_565
H28A C43 3.4068 no . 1_565
H28A C44 3.3140 no . 1_565
H28A C73 3.5588 no . 4_565
H28A H43A 2.9323 no . 1_565
H28A H43B 3.5426 no . 1_565
H28A H44A 3.3719 no . 1_565
H28A H44B 2.7964 no . 1_565
H28A H73B 2.6991 no . 4_565
H28B H13A 3.2344 no . 4_565
H28B H13B 3.5073 no . 4_565
H28B H81B 3.3932 no . 4_565
H28C Au41 3.3733 no . 4_565
H28C C65 3.5633 no . 4_565
H28C H73B 3.1249 no . 4_565
H28C H81B 3.0534 no . 4_565
H29A C62 3.4435 no . 4_565
H29A C63 2.9563 no . 4_565
H29A C64 3.2684 no . 4_565
H29A C68 3.2839 no . 4_565
H29A H33C 3.5159 no . 3_576
H29A H63 2.9754 no . 4_565
H29A H68A 2.9622 no . 4_565
H29A H68C 2.7674 no . 4_565
H29A H71B 3.0080 no . 4_565
H29A H73B 3.0469 no . 4_565
H29B C69 3.1622 no . 3_566
H29B H33C 3.0950 no . 3_576
H29B H68A 3.4262 no . 4_565
H29B H68C 3.1542 no . 4_565
H29B H69A 3.0193 no . 3_566
H29B H69B 2.6292 no . 3_566
H29B H69C 3.3544 no . 3_566
H29C H44B 3.2844 no . 1_565
H29C H67B 3.1367 no . 1_565
H29C H71B 2.9046 no . 4_565
H29C H73B 2.7386 no . 4_565
H31A N45 3.5679 no . 1_565
H31A C60 2.9352 no . 1_565
H31A C61 3.1483 no . 1_565
H31A C62 3.4593 no . 1_565
H31A C63 3.4996 no . 1_565
H31A C64 3.2966 no . 1_565
H31A C65 2.9647 no . 1_565
H31A H44A 3.0645 no . 1_565
H31A H61 3.5987 no . 1_565
H31A H65 3.3286 no . 1_565
H31A H72A 3.4918 no . 1_565
H31A H72C 3.3116 no . 1_565
H31B C27 3.5078 no . 4_564
H31B C68 3.5312 no . 2_555
H31B C69 3.4793 no . 2_555
H31B C72 3.5410 no . 1_565
H31B H27A 3.4837 no . 4_564
H31B H27B 2.9145 no . 4_564
H31B H27C 3.5955 no . 4_564
H31B H68B 3.1974 no . 2_555
H31B H68C 3.0405 no . 2_555
H31B H69A 3.1464 no . 2_555
H31B H69C 2.9718 no . 2_555
H31B H72A 3.4619 no . 1_565
H31B H72C 2.7782 no . 1_565
H31C C27 3.2198 no . 4_564
H31C H27A 2.8478 no . 4_564
H31C H27B 3.0705 no . 4_564
H31C H27C 3.2057 no . 4_564
H31C H72A 3.4787 no . 1_565
H31C H72C 3.5246 no . 1_565
H32A C68 3.5904 no . .
H32A C71 3.5187 no . 2_555
H32A H63 3.1051 no . 2_555
H32A H68A 2.9730 no . .
H32A H68B 3.3067 no . .
H32A H69C 2.9714 no . 2_555
H32A H71B 3.3517 no . 2_555
H32A H71C 2.8446 no . 2_555
H32B C71 3.3830 no . 4_555
H32B H67A 3.5026 no . .
H32B H67C 3.1471 no . 3_566
H32B H71A 2.4667 no . 4_555
H32B H71B 3.5723 no . 2_555
H32B H71C 3.3281 no . 2_555
H32B H72B 2.9143 no . 4_555
H32C Cl82 2.8862 no . .
H32C H27C 3.2986 no . 4_564
H32C H67A 3.1527 no . .
H32C H68A 3.2109 no . .
H32C H71A 3.1809 no . 4_555
H32C H72B 3.4988 no . 4_555
H32C H73C 3.4017 no . 4_555
H33A C69 3.4696 no . 1_565
H33A H67B 3.1030 no . 1_565
H33A H69B 2.5556 no . 1_565
H33B C67 3.4946 no . 3_566
H33B H67B 3.0379 no . 3_566
H33B H67C 3.0472 no . 3_566
H33B H69B 3.5663 no . 3_566
H33B H71B 3.5275 no . 2_555
H33C C68 3.4441 no . 2_555
H33C H29A 3.5159 no . 3_576
H33C H29B 3.0950 no . 3_576
H33C H63 3.3219 no . 2_555
H33C H68C 2.5296 no . 2_555
H33C H69B 2.9941 no . 1_565
H33C H71B 3.3294 no . 2_555
H43A Cl41 3.1488 no . 4_555
H43A Cl81 3.0926 no . .
H43A H28A 2.9323 no . 1_545
H43B Au1 3.1728 no . 1_545
H43B N5 3.3231 no . 1_545
H43B C1 3.2300 no . 1_545
H43B C20 3.1775 no . 1_545
H43B C21 3.1662 no . 1_545
H43B H21 3.2261 no . 1_545
H43B H28A 3.5426 no . 1_545
H44A C20 3.1550 no . 1_545
H44A C21 3.1049 no . 1_545
H44A C22 2.9604 no . 1_545
H44A C23 2.8529 no . 1_545
H44A C24 2.9336 no . 1_545
H44A C25 3.0499 no . 1_545
H44A H23 3.3219 no . 1_545
H44A H25 3.5901 no . 1_545
H44A H28A 3.3719 no . 1_545
H44A H31A 3.0645 no . 1_545
H44B Cl81 3.4531 no . .
H44B H28A 2.7964 no . 1_545
H44B H29C 3.2844 no . 1_545
H44B H73B 3.2804 no . 4_555
H47 Au1 3.5415 no . 1_545
H47 Cl1 3.1639 no . 1_545
H49 H14C 3.3491 no . .
H49 H18A 3.1820 no . 3_666
H49 H18C 3.4800 no . 3_666
H49 H19B 3.1723 no . 1_545
H49 H54A 3.5827 no . 3_656
H51 Cl41 3.3597 no . 4_555
H51 Cl81 3.1521 no . .
H53A C7 3.5252 no . 1_545
H53A C8 3.1254 no . 1_545
H53A C9 3.3769 no . 1_545
H53A C12 3.5081 no . 1_545
H53A C13 3.4186 no . 1_545
H53A C15 3.4880 no . 1_545
H53A H3A 3.5274 no . 4_554
H53A H13C 2.6192 no . 1_545
H53A H15C 2.7099 no . 1_545
H53B C3 3.4261 no . 4_554
H53B C15 3.5451 no . 1_545
H53B H3A 2.5937 no . 4_554
H53B H3B 3.4232 no . 4_554
H53B H11 3.2515 no . 4_554
H53B H13C 3.0780 no . 1_545
H53B H15C 2.5886 no . 1_545
H53B H17B 3.1028 no . 4_554
H53C Cl1 3.5429 no . 1_545
H53C C3 3.1613 no . 4_554
H53C H3A 2.6278 no . 4_554
H53C H3B 2.9940 no . 4_554
H53C H4B 3.3609 no . 4_554
H53C H13C 3.2043 no . 1_545
H54A H18A 3.4521 no . 1_545
H54A H18A 3.3872 no . 3_666
H54A H18C 3.5668 no . 3_666
H54A H19B 3.2045 no . 1_545
H54A H19B 3.2889 no . 3_666
H54A H19C 3.4364 no . 3_666
H54A H49 3.5827 no . 3_656
H54A H54A 2.9029 no . 3_656
H54A H57B 3.3018 no . 3_656
H54B C57 3.3156 no . 3_656
H54B H15C 3.3491 no . 1_545
H54B H17B 3.2628 no . 4_554
H54B H18A 3.3531 no . 1_545
H54B H57A 3.4795 no . 3_656
H54B H57B 2.5929 no . 3_656
H54B H57C 3.4148 no . 3_656
H54C C9 3.2303 no . 1_545
H54C C10 3.3554 no . 1_545
H54C C16 3.5384 no . 1_545
H54C C18 3.4009 no . 1_545
H54C C19 3.3768 no . 1_545
H54C H9 3.1392 no . 1_545
H54C H15C 3.5417 no . 1_545
H54C H18A 2.5684 no . 1_545
H54C H19B 2.5371 no . 1_545
H54C H57B 3.5879 no . 3_656
H55A C17 3.5217 no . 4_554
H55A C59 3.3278 no . 4_554
H55A H17A 3.4006 no . 4_554
H55A H17B 2.8201 no . 4_554
H55A H19C 3.2509 no . 3_666
H55A H58C 3.1174 no . 4_554
H55A H59A 3.4641 no . 4_554
H55A H59C 2.4443 no . 4_554
H55B C14 3.4299 no . .
H55B C18 3.2801 no . 3_666
H55B H14A 2.9519 no . .
H55B H14C 3.0389 no . .
H55B H18A 3.3810 no . 3_666
H55B H18C 2.4145 no . 3_666
H55B H19C 2.9335 no . 3_666
H55B H58C 2.8905 no . 4_554
H55B H59C 3.5087 no . 4_554
H55C C14 3.4809 no . .
H55C H3B 3.5229 no . 4_554
H55C H14A 2.7661 no . .
H55C H14C 3.5115 no . .
H55C H58B 3.3895 no . 4_554
H55C H58C 3.0881 no . 4_554
H55C H59A 3.3679 no . 4_554
H55C H59C 3.0641 no . 4_554
H57A C18 3.3520 no . 3_666
H57A H14C 3.2127 no . .
H57A H17A 3.2413 no . .
H57A H18A 2.7525 no . 3_666
H57A H18B 3.2861 no . 3_666
H57A H18C 3.5162 no . 3_666
H57A H54B 3.4795 no . 3_656
H57B C54 3.3086 no . 3_656
H57B H17C 3.2474 no . 2_646
H57B H18A 3.4422 no . 3_666
H57B H19B 3.3495 no . 1_545
H57B H54A 3.3018 no . 3_656
H57B H54B 2.5929 no . 3_656
H57B H54C 3.5879 no . 3_656
H57C H17A 2.7747 no . .
H57C H17C 2.9869 no . 2_646
H57C H19C 3.2823 no . 2_646
H57C H54B 3.4148 no . 3_656
H58A C15 3.4131 no . 4_555
H58A C19 3.4922 no . 1_545
H58A H15A 2.4690 no . 4_555
H58A H17C 3.0025 no . 2_646
H58A H19A 2.9826 no . 1_545
H58A H19B 3.3149 no . 1_545
H58B Cl41 3.4698 no . 4_555
H58B H13B 3.2261 no . 4_555
H58B H14A 2.8893 no . 4_555
H58B H15A 2.7313 no . 4_555
H58B H55C 3.3895 no . 4_555
H58C C55 3.2124 no . 4_555
H58C H14A 3.0922 no . 4_555
H58C H15A 2.8829 no . 4_555
H58C H17C 2.6339 no . 2_646
H58C H18C 3.1536 no . 2_646
H58C H19C 3.4169 no . 2_646
H58C H55A 3.1174 no . 4_555
H58C H55B 2.8905 no . 4_555
H58C H55C 3.0881 no . 4_555
H59A Cl41 3.3787 no . 4_555
H59A Cl81 3.5060 no . .
H59A H3B 2.8554 no . .
H59A H55A 3.4641 no . 4_555
H59A H55C 3.3679 no . 4_555
H59B C6 3.1943 no . .
H59B C7 3.1408 no . .
H59B C8 3.0880 no . .
H59B C9 3.0538 no . .
H59B C10 3.1096 no . .
H59B C11 3.1748 no . .
H59B C14 3.4756 no . .
H59B H9 3.5477 no . .
H59B H14B 3.2223 no . .
H59B H14C 2.9907 no . .
H59B H17A 3.1182 no . .
H59C C10 3.5801 no . .
H59C C11 3.4558 no . .
H59C C17 3.1844 no . .
H59C C55 3.1392 no . 4_555
H59C H3B 3.4614 no . .
H59C H11 3.5993 no . .
H59C H17A 2.5872 no . .
H59C H17B 2.9373 no . .
H59C H55A 2.4443 no . 4_555
H59C H55B 3.5087 no . 4_555
H59C H55C 3.0641 no . 4_555
H61 Cl82 3.0761 no . .
H61 H31A 3.5987 no . 1_545
H63 H29A 2.9754 no . 4_564
H63 H32A 3.1051 no . 2_545
H63 H33C 3.3219 no . 2_545
H63 H68B 3.1823 no . 2_545
H65 Cl1 2.9059 no . 1_545
H65 H4A 3.4906 no . 4_554
H65 H31A 3.3286 no . 1_545
H67A Cl82 3.2229 no . .
H67A C71 3.4096 no . 4_555
H67A H32B 3.5026 no . .
H67A H32C 3.1527 no . .
H67A H71A 2.7979 no . 4_555
H67A H71B 3.1318 no . 4_555
H67A H73C 3.3813 no . 4_555
H67B H29C 3.1367 no . 1_545
H67B H33A 3.1030 no . 1_545
H67B H33B 3.0379 no . 3_566
H67B H71A 3.5139 no . 4_555
H67B H71B 3.0902 no . 4_555
H67C C71 3.5020 no . 4_555
H67C H32B 3.1471 no . 3_566
H67C H33B 3.0472 no . 3_566
H67C H71A 3.4083 no . 2_555
H67C H71A 3.0158 no . 4_555
H67C H71B 3.1458 no . 4_555
H67C H71C 3.0323 no . 2_555
H67C H72C 3.5377 no . 2_555
H68A C27 3.4943 no . 4_564
H68A C29 3.5900 no . 4_564
H68A C32 3.5236 no . .
H68A H27B 3.4401 no . 4_564
H68A H27C 2.7559 no . 4_564
H68A H29A 2.9622 no . 4_564
H68A H29B 3.4262 no . 4_564
H68A H32A 2.9730 no . .
H68A H32C 3.2109 no . .
H68A H69C 3.1671 no . 2_555
H68A H71C 3.5328 no . 2_555
H68B C63 3.5942 no . 2_555
H68B C71 3.3671 no . 2_555
H68B C72 3.5599 no . 2_555
H68B H31B 3.1974 no . 2_545
H68B H32A 3.3067 no . .
H68B H63 3.1823 no . 2_555
H68B H69C 3.2235 no . 2_555
H68B H71C 2.4462 no . 2_555
H68B H72C 2.7044 no . 2_555
H68C C29 3.4071 no . 4_564
H68C C33 3.4730 no . 2_545
H68C H29A 2.7674 no . 4_564
H68C H29B 3.1542 no . 4_564
H68C H31B 3.0405 no . 2_545
H68C H33C 2.5296 no . 2_545
H68C H69B 3.4826 no . 2_555
H68C H69C 3.5102 no . 2_555
H69A C27 3.4108 no . 3_566
H69A C72 3.3154 no . 2_555
H69A H23 3.4033 no . 3_566
H69A H27B 2.4468 no . 3_566
H69A H29B 3.0193 no . 3_566
H69A H31B 3.1464 no . 2_545
H69A H72B 3.3129 no . 2_555
H69A H72C 2.5033 no . 2_555
H69B C29 3.5922 no . 3_566
H69B C33 3.1963 no . 1_545
H69B H23 3.5066 no . 3_566
H69B H27B 3.2393 no . 3_566
H69B H29B 2.6292 no . 3_566
H69B H33A 2.5556 no . 1_545
H69B H33B 3.5663 no . 3_566
H69B H33C 2.9941 no . 1_545
H69B H68C 3.4826 no . 2_545
H69C C68 3.4897 no . 2_545
H69C H27B 2.8810 no . 3_566
H69C H29B 3.3544 no . 3_566
H69C H31B 2.9718 no . 2_545
H69C H32A 2.9714 no . 2_545
H69C H68A 3.1671 no . 2_545
H69C H68B 3.2235 no . 2_545
H69C H68C 3.5102 no . 2_545
H71A C32 3.2352 no . 4_554
H71A C67 3.2728 no . 4_554
H71A H32B 2.4667 no . 4_554
H71A H32C 3.1809 no . 4_554
H71A H67A 2.7979 no . 4_554
H71A H67B 3.5139 no . 4_554
H71A H67C 3.4083 no . 2_545
H71A H67C 3.0158 no . 4_554
H71B C29 3.3682 no . 4_564
H71B C67 3.3094 no . 4_554
H71B H29A 3.0080 no . 4_564
H71B H29C 2.9046 no . 4_564
H71B H32A 3.3517 no . 2_545
H71B H32B 3.5723 no . 2_545
H71B H33B 3.5275 no . 2_545
H71B H33C 3.3294 no . 2_545
H71B H67A 3.1318 no . 4_554
H71B H67B 3.0902 no . 4_554
H71B H67C 3.1458 no . 4_554
H71C C32 3.5299 no . 2_545
H71C C68 3.3460 no . 2_545
H71C H32A 2.8446 no . 2_545
H71C H32B 3.3281 no . 2_545
H71C H67C 3.0323 no . 2_545
H71C H68A 3.5328 no . 2_545
H71C H68B 2.4462 no . 2_545
H72A Cl1 3.2221 no . 1_545
H72A C20 3.5671 no . 4_554
H72A C21 3.4090 no . 4_554
H72A C27 3.5964 no . 4_554
H72A H4A 3.2431 no . 4_554
H72A H27A 3.1016 no . 4_554
H72A H27B 3.2211 no . 4_554
H72A H31A 3.4918 no . 1_545
H72A H31B 3.4619 no . 1_545
H72A H31C 3.4787 no . 1_545
H72B C20 3.1782 no . 4_554
H72B C21 3.3269 no . 4_554
H72B C22 3.3342 no . 4_554
H72B C23 3.1518 no . 4_554
H72B C24 3.0167 no . 4_554
H72B C25 3.0465 no . 4_554
H72B C32 3.5306 no . 4_554
H72B H25 3.5202 no . 4_554
H72B H27B 3.4388 no . 4_554
H72B H32B 2.9143 no . 4_554
H72B H32C 3.4988 no . 4_554
H72B H69A 3.3129 no . 2_545
H72C C31 3.3736 no . 1_545
H72C C68 3.5561 no . 2_545
H72C C69 3.4032 no . 2_545
H72C H27A 3.5661 no . 4_554
H72C H27B 2.9188 no . 4_554
H72C H31A 3.3116 no . 1_545
H72C H31B 2.7782 no . 1_545
H72C H31C 3.5246 no . 1_545
H72C H67C 3.5377 no . 2_545
H72C H68B 2.7044 no . 2_545
H72C H69A 2.5033 no . 2_545
H73A C4 3.4453 no . 4_554
H73A H4A 2.4924 no . 4_554
H73B C28 3.2994 no . 4_564
H73B C29 3.2851 no . 4_564
H73B H28A 2.6991 no . 4_564
H73B H28C 3.1249 no . 4_564
H73B H29A 3.0469 no . 4_564
H73B H29C 2.7386 no . 4_564
H73B H44B 3.2804 no . 4_554
H73C Cl82 3.0982 no . 4_554
H73C H4A 3.2894 no . 4_554
H73C H25 3.5563 no . 4_554
H73C H32C 3.4017 no . 4_554
H73C H67A 3.3813 no . 4_554
H81A Au1 2.9814 no . .
H81A N2 3.5354 no . .
H81A C1 3.1039 no . .
H81A C7 3.2293 no . .
H81A H7 2.3277 no . .
H81A H13A 2.8828 no . .
H81A H25 3.2414 no . .
H81B Au41 3.0742 no . .
H81B N42 3.5015 no . .
H81B N45 3.2172 no . .
H81B C41 2.9050 no . .
H81B H7 3.2402 no . .
H81B H13A 3.2070 no . .
H81B H14B 3.4815 no . .
H81B H28B 3.3932 no . 4_564
H81B H28C 3.0534 no . 4_564

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

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


