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


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Stoccoro, Sergio'
_publ_contact_author_email       stoccoro@uniss.it

_publ_section_title              
;
Gold(III) Six-membered N^C^N Pincer Complexes: Synthesis,
Structure, Reactivity and Theoretical Calculations.
;
_publ_author_name                S.Stoccoro

# Attachment '- compd 1AuCl4Cl.cif'

data_compound_1[AuCl4]Cl
_database_code_depnum_ccdc_archive 'CCDC 781488'
#TrackingRef '- compd 1AuCl4Cl.cif'

_audit_creation_date             10-02-16
_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C18 H18 Au Cl5 N2'
_chemical_formula_weight         636.56

_computing_data_collection       'APEX II (Bruker)'
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   4.5498(4)
_cell_length_b                   26.3130(26)
_cell_length_c                   18.0718(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2163.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    5941
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_space_group_name_H-M            'A b m 2'
_space_group_name_Hall           'A 2 -2c'
_space_group_crystal_system      orthorhombic

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    7.423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         174
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      16357
_diffrn_reflns_number_independent 2344
_R_int                           0.0673

_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_total_number_of_frames          2760
_time_per_frame_seconds          25
_frame_width_degrees             0.45
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au 0 4 -2.6880 8.7980 'International Tables Vol IV Table 2.2A'
Cl 0 20 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 72 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 72 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Au -0.0888(1) 0.2500 0.0000 1.00 0.0557(4) Uani Au
Cl1 0.122(1) 0.2500 0.1144(3) 1.00 0.087(2) Uani Cl
Cl2 -0.283(1) 0.2500 -0.1164(3) 1.00 0.081(1) Uani Cl
Cl3 -0.113(2) 0.3352(2) -0.0003(6) 1.00 0.184(3) Uani Cl
Cl4 0.0000 0.5000 0.3275(3) 1.00 0.0722(1) Uani Cl
N1 0.374(3) 0.4108(5) 0.2795(7) 1.00 0.068(3) Uiso N
C1 0.351(3) 0.4602(6) 0.1104(9) 1.00 0.074(5) Uiso C
C2 0.5000 0.5000 0.150(2) 1.00 0.135(9) Uiso C
C5 0.5000 0.5000 -0.006(3) 1.00 0.115(8) Uiso C
C6 0.342(4) 0.4615(8) 0.038(1) 1.00 0.093(6) Uiso C
C7 0.189(6) 0.418(1) 0.158(1) 1.00 0.134(8) Uiso C
C8 0.385(4) 0.3923(7) 0.208(1) 1.00 0.084(5) Uiso C
C9 0.612(4) 0.3429(8) 0.206(1) 1.00 0.096(6) Uiso C
C10 0.737(6) 0.3298(9) 0.263(1) 1.00 0.111(6) Uiso C
C11 0.682(5) 0.3507(8) 0.325(1) 1.00 0.112(7) Uiso C
C12 0.520(4) 0.3882(7) 0.3340(9) 1.00 0.083(5) Uiso C
H1 0.2568 0.4407 0.2901 1.00 0.0744 Uiso H
H2 0.2273 0.4360 0.0125 1.00 0.1025 Uiso H
H3 0.1046 0.3925 0.1250 1.00 0.1476 Uiso H
H4 0.0327 0.4335 0.1867 1.00 0.1476 Uiso H
H5 0.6446 0.3246 0.1600 1.00 0.1058 Uiso H
H6 0.8813 0.3027 0.2607 1.00 0.1224 Uiso H
H7 0.7732 0.3362 0.3689 1.00 0.1237 Uiso H
H8 0.4994 0.4018 0.3836 1.00 0.0914 Uiso H
H9 0.5000 0.5000 0.2031 1.00 0.1485 Uiso H
H10 0.5000 0.5000 -0.0625 1.00 0.1265 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Au 0.0505(3) 0.0525(3) 0.0642(3) 0.0000 -0.0006(9) 0.0000 Au
Cl1 0.084(4) 0.110(5) 0.069(3) 0.0000 -0.019(3) 0.0000 Cl
Cl2 0.086(4) 0.075(4) 0.081(3) 0.0000 -0.032(3) 0.0000 Cl
Cl3 0.403(9) 0.050(2) 0.101(3) -0.005(4) -0.079(6) 0.008(6) Cl
Cl4 0.058(3) 0.076(4) 0.080(4) 0.019(3) 0.0000 0.0000 Cl

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0300
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2344
_refine_ls_number_parameters     90
_refine_ls_number_constraints    22
_refine_ls_number_restraints     0
_refine_ls_R2_factor_all         0.095
_refine_ls_R2_factor_obs         0.095
_refine_ls_wR2_factor_obs        0.132
_refine_ls_R1_factor_(I>2\s(I))  0.056
_reflections_with_I>2\s(I)       1377
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_goodness_of_fit_all   0.962
_refine_ls_goodness_of_fit_obs   0.962
_refine_diff_density_max         3.567
_refine_diff_density_min         -2.272
_refine_diff_density_esd         1.344

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Cl1 2.279(6) 1_555 1_555 yes
Au Cl1 2.279(6) 1_555 4_555 yes
Au Cl2 2.282(6) 1_555 1_555 yes
Au Cl2 2.282(6) 1_555 4_555 yes
Au Cl3 2.244(4) 1_555 1_555 yes
Au Cl3 2.244(4) 1_555 4_555 yes
N1 C8 1.376(22) 1_555 1_555 yes
N1 C12 1.329(21) 1_555 1_555 yes
N1 H1 0.970 1_555 1_555 yes
C1 C2 1.439(26) 1_555 1_555 yes
C1 C2 1.439(26) 1_555 2_665 yes
C1 C6 1.304(25) 1_555 1_555 yes
C1 C7 1.601(30) 1_555 1_555 yes
C2 H9 0.957 1_555 1_555 yes
C2 H9 0.957 1_555 2_665 yes
C5 C6 1.474(35) 1_555 1_555 yes
C5 C6 1.474(35) 1_555 2_665 yes
C5 H10 1.026 1_555 1_555 yes
C5 H10 1.026 1_555 2_665 yes
C6 H2 0.970 1_555 1_555 yes
C7 C8 1.435(31) 1_555 1_555 yes
C7 H3 0.970 1_555 1_555 yes
C7 H4 0.970 1_555 1_555 yes
C8 C9 1.659(28) 1_555 1_555 yes
C9 C10 1.228(29) 1_555 1_555 yes
C9 H5 0.970 1_555 1_555 yes
C10 C11 1.279(29) 1_555 1_555 yes
C10 H6 0.970 1_555 1_555 yes
C11 C12 1.240(29) 1_555 1_555 yes
C11 H7 0.970 1_555 1_555 yes
C12 H8 0.970 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au Cl2 177.9(2) 1_555 1_555 1_555 yes
Cl1 Au Cl3 91.3(3) 1_555 1_555 1_555 yes
Cl1 Au Cl3 91.3(3) 1_555 1_555 4_555 yes
Cl2 Au Cl3 88.8(3) 1_555 1_555 1_555 yes
Cl2 Au Cl3 88.8(3) 1_555 1_555 4_555 yes
Cl3 Au Cl3 174.3(3) 1_555 1_555 4_555 yes
C8 N1 C12 121.1(14) 1_555 1_555 1_555 yes
C8 N1 H1 119.5 1_555 1_555 1_555 yes
C12 N1 H1 119.5 1_555 1_555 1_555 yes
C2 C1 C6 119.7(20) 1_555 1_555 1_555 yes
C2 C1 C7 117.2(20) 1_555 1_555 1_555 yes
C6 C1 C7 123.0(17) 1_555 1_555 1_555 yes
C1 C2 C1 120.0(29) 1_555 1_555 2_665 yes
C1 C2 H9 120.0 1_555 1_555 1_555 yes
C1 C2 H9 120.0 2_665 1_555 1_555 yes
C6 C5 C6 114.7(38) 1_555 1_555 2_665 yes
C6 C5 H10 122.7 1_555 1_555 1_555 yes
C6 C5 H10 122.7 2_665 1_555 1_555 yes
C1 C6 C5 122.8(24) 1_555 1_555 1_555 yes
C1 C6 H2 118.6 1_555 1_555 1_555 yes
C5 C6 H2 118.6 1_555 1_555 1_555 yes
C1 C7 C8 112.2(19) 1_555 1_555 1_555 yes
C1 C7 H3 108.8 1_555 1_555 1_555 yes
C1 C7 H4 110.0 1_555 1_555 1_555 yes
C8 C7 H3 108.8 1_555 1_555 1_555 yes
C8 C7 H4 108.8 1_555 1_555 1_555 yes
H3 C7 H4 109.5 1_555 1_555 1_555 yes
N1 C8 C7 113.7(17) 1_555 1_555 1_555 yes
N1 C8 C9 109.0(14) 1_555 1_555 1_555 yes
C7 C8 C9 137.1(17) 1_555 1_555 1_555 yes
C8 C9 C10 119.0(19) 1_555 1_555 1_555 yes
C8 C9 H5 120.5 1_555 1_555 1_555 yes
C10 C9 H5 120.5 1_555 1_555 1_555 yes
C9 C10 C11 121.9(24) 1_555 1_555 1_555 yes
C9 C10 H6 119.1 1_555 1_555 1_555 yes
C11 C10 H6 119.1 1_555 1_555 1_555 yes
C10 C11 C12 124.9(22) 1_555 1_555 1_555 yes
C10 C11 H7 117.6 1_555 1_555 1_555 yes
C12 C11 H7 117.6 1_555 1_555 1_555 yes
N1 C12 C11 123.9(18) 1_555 1_555 1_555 yes
N1 C12 H8 118.1 1_555 1_555 1_555 yes
C11 C12 H8 118.1 1_555 1_555 1_555 yes

# Attachment '- compd 2.cif'

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 781489'
#TrackingRef '- compd 2.cif'

_audit_creation_date             10-01-20
_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C18 H15 Cl Hg N2'
_chemical_formula_weight         495.38

_computing_data_collection       'APEX II (Bruker)'
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   15.1595(12)
_cell_length_b                   15.3382(12)
_cell_length_c                   15.9166(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.039(1)
_cell_angle_gamma                90
_cell_volume                     3325.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296
_cell_measurement_reflns_used    5328
_cell_measurement_theta_min      3
_cell_measurement_theta_max      24

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    9.415
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         203
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      46165
_diffrn_reflns_number_independent 4637
_R_int                           0.0442

_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         28.00
_total_number_of_frames          3240
_time_per_frame_seconds          20
_frame_width_degrees             0.50
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg 0 8 -3.0840 9.2230 'International Tables Vol IV Table 2.2A'
Cl 0 8 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
N 0 16 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 144 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 120 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Hg -0.40063(2) 0.12663(2) -0.33468(2) 1.00 0.05132(6) Uani Hg
Cl -0.3134(2) 0.1001(2) -0.1765(2) 1.00 0.0837(5) Uani Cl
N1 -0.4439(5) 0.2986(4) -0.3288(5) 1.00 0.063(2) Uani N
N2 -0.2373(5) 0.1160(4) -0.3749(5) 1.00 0.059(1) Uani N
C1 -0.5650(6) 0.1921(6) -0.5198(7) 1.00 0.072(2) Uani C
C2 -0.4831(6) 0.1357(5) -0.4778(5) 1.00 0.051(2) Uani C
C3 -0.4565(6) 0.0885(5) -0.5382(5) 1.00 0.049(2) Uani C
C4 -0.5107(7) 0.0923(6) -0.6315(6) 1.00 0.062(2) Uani C
C5 -0.5906(7) 0.1446(7) -0.6699(6) 1.00 0.086(3) Uani C
C6 -0.6188(7) 0.1975(6) -0.6145(7) 1.00 0.071(3) Uani C
C7 -0.5961(6) 0.2476(6) -0.4525(7) 1.00 0.070(2) Uani C
C8 -0.5267(6) 0.3205(5) -0.4025(5) 1.00 0.049(2) Uani C
C9 -0.5461(8) 0.4051(7) -0.4276(7) 1.00 0.081(3) Uani C
C10 -0.4830(9) 0.4694(7) -0.3792(8) 1.00 0.099(3) Uani C
C11 -0.3996(8) 0.4479(7) -0.3071(8) 1.00 0.094(3) Uani C
C12 -0.3828(8) 0.3583(7) -0.2829(8) 1.00 0.081(2) Uani C
C13 -0.3632(6) 0.0330(5) -0.4974(5) 1.00 0.053(2) Uani C
C14 -0.2723(5) 0.0867(5) -0.4629(5) 1.00 0.046(1) Uani C
C15 -0.2276(7) 0.1078(6) -0.5200(6) 1.00 0.070(2) Uani C
C16 -0.1509(7) 0.1614(7) -0.4898(7) 1.00 0.073(2) Uani C
C17 -0.1189(6) 0.1903(6) -0.4077(8) 1.00 0.080(3) Uani C
C18 -0.1612(8) 0.1660(7) -0.3473(7) 1.00 0.073(3) Uani C
H1 -0.4923 0.0570 -0.6719 1.00 0.0689 Uiso H
H2 -0.6289 0.1454 -0.7373 1.00 0.0944 Uiso H
H3 -0.6745 0.2366 -0.6423 1.00 0.0776 Uiso H
H4 -0.5996 0.2087 -0.4060 1.00 0.0765 Uiso H
H5 -0.6605 0.2725 -0.4898 1.00 0.0765 Uiso H
H6 -0.6066 0.4201 -0.4817 1.00 0.0895 Uiso H
H7 -0.4987 0.5300 -0.3970 1.00 0.1085 Uiso H
H8 -0.3516 0.4919 -0.2720 1.00 0.1037 Uiso H
H9 -0.3225 0.3417 -0.2295 1.00 0.0896 Uiso H
H10 -0.3640 -0.0061 -0.5456 1.00 0.0582 Uiso H
H11 -0.3626 -0.0008 -0.4456 1.00 0.0582 Uiso H
H12 -0.2526 0.0833 -0.5824 1.00 0.0763 Uiso H
H13 -0.1205 0.1778 -0.5299 1.00 0.0807 Uiso H
H14 -0.0638 0.2303 -0.3850 1.00 0.0871 Uiso H
H15 -0.1321 0.1875 -0.2835 1.00 0.0944 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Hg 0.0700(2) 0.0448(2) 0.0455(1) -0.0022(2) 0.0311(1) 0.0043(2) Hg
Cl 0.127(2) 0.081(2) 0.048(1) 0.031(1) 0.043(1) 0.018(1) Cl
N1 0.064(4) 0.050(4) 0.076(4) 0.008(4) 0.031(3) -0.003(4) N
N2 0.067(4) 0.053(4) 0.062(4) -0.022(3) 0.032(3) -0.007(3) N
C1 0.057(5) 0.056(5) 0.107(6) -0.022(4) 0.041(4) -0.002(5) C
C2 0.049(4) 0.043(4) 0.057(4) -0.008(4) 0.022(3) 0.008(4) C
C3 0.060(4) 0.044(4) 0.049(4) -0.022(4) 0.029(3) -0.010(4) C
C4 0.069(5) 0.057(5) 0.052(5) -0.019(4) 0.019(4) 0.000(4) C
C5 0.101(7) 0.083(6) 0.057(6) -0.061(4) 0.020(5) -0.008(5) C
C6 0.061(6) 0.062(6) 0.060(6) -0.016(5) 0.000(5) 0.011(5) C
C7 0.054(4) 0.069(6) 0.098(6) 0.005(4) 0.045(3) -0.001(5) C
C8 0.049(4) 0.050(5) 0.056(4) 0.012(4) 0.029(3) 0.006(4) C
C9 0.096(7) 0.065(6) 0.072(6) 0.018(6) 0.027(5) 0.003(5) C
C10 0.117(8) 0.060(6) 0.110(8) 0.011(6) 0.042(6) -0.006(6) C
C11 0.107(8) 0.072(7) 0.092(7) 0.006(6) 0.032(6) -0.013(6) C
C12 0.072(6) 0.086(8) 0.076(6) 0.003(5) 0.023(4) -0.014(6) C
C13 0.068(4) 0.044(5) 0.056(4) -0.011(4) 0.037(3) -0.006(4) C
C14 0.059(4) 0.034(4) 0.053(4) 0.002(3) 0.033(3) 0.006(3) C
C15 0.088(5) 0.059(6) 0.075(5) -0.006(5) 0.048(3) 0.002(4) C
C16 0.066(5) 0.078(6) 0.079(6) -0.009(5) 0.035(4) 0.010(5) C
C17 0.036(5) 0.065(6) 0.120(8) -0.013(4) 0.020(5) 0.008(6) C
C18 0.092(7) 0.062(6) 0.101(7) -0.022(5) 0.041(5) -0.025(5) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0400
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4637
_refine_ls_number_parameters     199
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.081
_refine_ls_wR_factor_obs         0.128
_conventional_R1_(I>2\s(I))      0.043
_reflections_with_I>2\s(I)       2230
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.016
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.241
_refine_diff_density_esd         1.007

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.974

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg Cl 2.308(2) 1_555 1_555 yes
Hg C2 2.066(7) 1_555 1_555 yes
N1 C8 1.330(9) 1_555 1_555 yes
N1 C12 1.280(12) 1_555 1_555 yes
N2 C14 1.340(10) 1_555 1_555 yes
N2 C18 1.291(13) 1_555 1_555 yes
C1 C2 1.417(11) 1_555 1_555 yes
C1 C6 1.367(13) 1_555 1_555 yes
C1 C7 1.594(16) 1_555 1_555 yes
C2 C3 1.397(13) 1_555 1_555 yes
C3 C4 1.347(11) 1_555 1_555 yes
C3 C13 1.529(11) 1_555 1_555 yes
C4 C5 1.354(13) 1_555 1_555 yes
C4 H1 0.970 1_555 1_555 yes
C5 C6 1.396(17) 1_555 1_555 yes
C5 H2 0.970 1_555 1_555 yes
C6 H3 0.970 1_555 1_555 yes
C7 C8 1.502(12) 1_555 1_555 yes
C7 H4 0.970 1_555 1_555 yes
C7 H5 0.970 1_555 1_555 yes
C8 C9 1.351(13) 1_555 1_555 yes
C9 C10 1.355(14) 1_555 1_555 yes
C9 H6 0.970 1_555 1_555 yes
C10 C11 1.322(14) 1_555 1_555 yes
C10 H7 0.970 1_555 1_555 yes
C11 C12 1.420(15) 1_555 1_555 yes
C11 H8 0.970 1_555 1_555 yes
C12 H9 0.970 1_555 1_555 yes
C13 C14 1.489(11) 1_555 1_555 yes
C13 H10 0.970 1_555 1_555 yes
C13 H11 0.970 1_555 1_555 yes
C14 C15 1.389(15) 1_555 1_555 yes
C15 C16 1.330(13) 1_555 1_555 yes
C15 H12 0.970 1_555 1_555 yes
C16 C17 1.257(15) 1_555 1_555 yes
C16 H13 0.970 1_555 1_555 yes
C17 C18 1.420(19) 1_555 1_555 yes
C17 H14 0.970 1_555 1_555 yes
C18 H15 0.970 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Hg C2 173.6(2) 1_555 1_555 1_555 yes
C8 N1 C12 119.3(8) 1_555 1_555 1_555 yes
C14 N2 C18 116.0(9) 1_555 1_555 1_555 yes
C2 C1 C6 122.2(10) 1_555 1_555 1_555 yes
C2 C1 C7 117.8(8) 1_555 1_555 1_555 yes
C6 C1 C7 120.0(8) 1_555 1_555 1_555 yes
Hg C2 C1 122.8(7) 1_555 1_555 1_555 yes
Hg C2 C3 120.4(5) 1_555 1_555 1_555 yes
C1 C2 C3 116.7(7) 1_555 1_555 1_555 yes
C2 C3 C4 121.0(8) 1_555 1_555 1_555 yes
C2 C3 C13 119.2(6) 1_555 1_555 1_555 yes
C4 C3 C13 119.7(9) 1_555 1_555 1_555 yes
C3 C4 C5 121.0(10) 1_555 1_555 1_555 yes
C3 C4 H1 119.5 1_555 1_555 1_555 yes
C5 C4 H1 119.5 1_555 1_555 1_555 yes
C4 C5 C6 121.4(8) 1_555 1_555 1_555 yes
C4 C5 H2 119.3 1_555 1_555 1_555 yes
C6 C5 H2 119.3 1_555 1_555 1_555 yes
C1 C6 C5 117.5(9) 1_555 1_555 1_555 yes
C1 C6 H3 121.2 1_555 1_555 1_555 yes
C5 C6 H3 121.2 1_555 1_555 1_555 yes
C1 C7 C8 114.1(8) 1_555 1_555 1_555 yes
C1 C7 H4 108.3 1_555 1_555 1_555 yes
C1 C7 H5 108.3 1_555 1_555 1_555 yes
C8 C7 H4 108.3 1_555 1_555 1_555 yes
C8 C7 H5 108.3 1_555 1_555 1_555 yes
H4 C7 H5 109.5 1_555 1_555 1_555 yes
N1 C8 C7 116.7(7) 1_555 1_555 1_555 yes
N1 C8 C9 120.1(7) 1_555 1_555 1_555 yes
C7 C8 C9 123.1(7) 1_555 1_555 1_555 yes
C8 C9 C10 121.5(8) 1_555 1_555 1_555 yes
C8 C9 H6 119.2 1_555 1_555 1_555 yes
C10 C9 H6 119.2 1_555 1_555 1_555 yes
C9 C10 C11 118.7(10) 1_555 1_555 1_555 yes
C9 C10 H7 120.7 1_555 1_555 1_555 yes
C11 C10 H7 120.7 1_555 1_555 1_555 yes
C10 C11 C12 117.8(10) 1_555 1_555 1_555 yes
C10 C11 H8 121.1 1_555 1_555 1_555 yes
C12 C11 H8 121.1 1_555 1_555 1_555 yes
N1 C12 C11 122.6(8) 1_555 1_555 1_555 yes
N1 C12 H9 118.7 1_555 1_555 1_555 yes
C11 C12 H9 118.7 1_555 1_555 1_555 yes
C3 C13 C14 112.5(7) 1_555 1_555 1_555 yes
C3 C13 H10 108.7 1_555 1_555 1_555 yes
C3 C13 H11 108.7 1_555 1_555 1_555 yes
C14 C13 H10 108.7 1_555 1_555 1_555 yes
C14 C13 H11 108.7 1_555 1_555 1_555 yes
H10 C13 H11 109.5 1_555 1_555 1_555 yes
N2 C14 C13 116.6(8) 1_555 1_555 1_555 yes
N2 C14 C15 121.6(7) 1_555 1_555 1_555 yes
C13 C14 C15 121.7(7) 1_555 1_555 1_555 yes
C14 C15 C16 120.5(9) 1_555 1_555 1_555 yes
C14 C15 H12 119.8 1_555 1_555 1_555 yes
C16 C15 H12 119.8 1_555 1_555 1_555 yes
C15 C16 C17 118.0(12) 1_555 1_555 1_555 yes
C15 C16 H13 121.0 1_555 1_555 1_555 yes
C17 C16 H13 121.0 1_555 1_555 1_555 yes
C16 C17 C18 121.9(9) 1_555 1_555 1_555 yes
C16 C17 H14 119.0 1_555 1_555 1_555 yes
C18 C17 H14 119.0 1_555 1_555 1_555 yes
N2 C18 C17 121.8(9) 1_555 1_555 1_555 yes
N2 C18 H15 119.1 1_555 1_555 1_555 yes
C17 C18 H15 119.1 1_555 1_555 1_555 yes

# Attachment '- compd 3PF6.cif'

data_compound_3[PF6]
_database_code_depnum_ccdc_archive 'CCDC 781490'
#TrackingRef '- compd 3PF6.cif'

_audit_creation_date             09-12-05
_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C18 H15 Au Cl F6 N2 P'
_chemical_formula_weight         636.72

_computing_data_collection       'APEX II (Bruker)'
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares (The Personal SDP, 1991)
;

_cell_length_a                   9.5120(4)
_cell_length_b                   11.9014(4)
_cell_length_c                   17.2639(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.343(2)
_cell_angle_gamma                90
_cell_volume                     1916.2(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5555
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    7.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
; SADABS
;
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_measurement_device       'APEX (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         127
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      10043
_diffrn_reflns_number_independent 4289
_R_int                           0.0215

_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.00
_total_number_of_frames          750
_time_per_frame_seconds          10
_frame_width_degrees             0.40
_detector_sample_distance_cm     6.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au 0 4 -2.6880 8.7980 'International Tables Vol IV Table 2.2A'
Cl 0 4 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 4 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
F 0 24 0.0140 0.0100 'International Tables Vol IV Table 2.2A'
N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 72 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 60 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Au 0.14311(1) -0.16086(1) 0.020650(9) 1.00 0.02285(3) Uani Au
Cl 0.07402(9) -0.03609(9) -0.08841(6) 1.00 0.0285(2) Uani Cl
P -0.3028(1) 0.3919(1) 0.16661(8) 1.00 0.0384(2) Uani P
F1 -0.4022(3) 0.4785(3) 0.1098(2) 1.00 0.0594(6) Uani F
F2 -0.2978(4) 0.3097(3) 0.0947(2) 1.00 0.0750(8) Uani F
F3 -0.4421(3) 0.3291(3) 0.1818(2) 1.00 0.0748(7) Uani F
F4 -0.2045(3) 0.3052(3) 0.2225(2) 1.00 0.0700(8) Uani F
F5 -0.3128(4) 0.4703(3) 0.2383(2) 1.00 0.0990(9) Uani F
F6 -0.1653(3) 0.4544(3) 0.1532(3) 1.00 0.1000(9) Uani F
N1 -0.0257(3) -0.2634(3) -0.0194(2) 1.00 0.0266(6) Uani N
N2 0.3201(3) -0.0682(3) 0.0646(2) 1.00 0.0229(6) Uani N
C1 0.0917(4) -0.3067(4) 0.1498(3) 1.00 0.0287(8) Uani C
C2 0.1994(4) -0.2653(3) 0.1133(2) 1.00 0.0258(7) Uani C
C3 0.3433(4) -0.2908(4) 0.1403(2) 1.00 0.0277(8) Uani C
C4 0.3814(4) -0.3592(4) 0.2066(3) 1.00 0.0315(8) Uani C
C5 0.2756(4) -0.4009(4) 0.2436(3) 1.00 0.0355(9) Uani C
C6 0.1321(5) -0.3749(4) 0.2152(3) 1.00 0.0367(9) Uani C
C7 -0.0643(4) -0.2785(4) 0.1168(3) 1.00 0.0325(7) Uani C
C8 -0.1052(4) -0.3065(4) 0.0302(3) 1.00 0.0328(8) Uani C
C9 -0.2203(4) -0.3772(4) 0.0005(3) 1.00 0.0393(9) Uani C
C10 -0.2515(4) -0.4026(4) -0.0787(3) 1.00 0.0456(9) Uani C
C11 -0.1686(5) -0.3563(4) -0.1294(3) 1.00 0.0405(9) Uani C
C12 -0.0554(4) -0.2865(4) -0.0969(3) 1.00 0.0323(8) Uani C
C13 0.4540(4) -0.2446(4) 0.0962(2) 1.00 0.0296(7) Uani C
C14 0.4486(4) -0.1185(4) 0.0925(2) 1.00 0.0255(7) Uani C
C15 0.5686(4) -0.0527(4) 0.1169(2) 1.00 0.0312(7) Uani C
C16 0.5589(4) 0.0631(4) 0.1156(2) 1.00 0.0332(7) Uani C
C17 0.4265(4) 0.1121(4) 0.0888(2) 1.00 0.0308(8) Uani C
C18 0.3093(4) 0.0449(4) 0.0635(2) 1.00 0.0285(7) Uani C
H1 0.4813 -0.3775 0.2268 1.00 0.0347 Uiso H
H2 0.3018 -0.4487 0.2897 1.00 0.0389 Uiso H
H3 0.0593 -0.4051 0.2417 1.00 0.0398 Uiso H
H4 -0.0792 -0.1988 0.1239 1.00 0.0358 Uiso H
H5 -0.1246 -0.3213 0.1453 1.00 0.0358 Uiso H
H6 -0.2782 -0.4084 0.0356 1.00 0.0432 Uiso H
H7 -0.3306 -0.4525 -0.0994 1.00 0.0503 Uiso H
H8 -0.1898 -0.3725 -0.1855 1.00 0.0447 Uiso H
H9 0.0035 -0.2538 -0.1309 1.00 0.0355 Uiso H
H10 0.4350 -0.2743 0.0428 1.00 0.0325 Uiso H
H11 0.5487 -0.2679 0.1231 1.00 0.0325 Uiso H
H12 0.6609 -0.0882 0.1353 1.00 0.0343 Uiso H
H13 0.6433 0.1091 0.1330 1.00 0.0365 Uiso H
H14 0.4166 0.1932 0.0879 1.00 0.0338 Uiso H
H15 0.2166 0.0794 0.0444 1.00 0.0313 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Au 0.01416(5) 0.02863(8) 0.02470(8) -0.00211(6) 0.00130(5) 0.00227(7) Au
Cl 0.0216(4) 0.0349(6) 0.0273(5) -0.0029(4) 0.0009(3) 0.0047(4) Cl
P 0.0291(5) 0.0370(7) 0.0436(7) -0.0020(5) -0.0058(5) -0.0053(6) P
F1 0.033(1) 0.072(2) 0.071(2) 0.004(1) 0.004(1) 0.029(2) F
F2 0.077(2) 0.093(2) 0.053(2) 0.000(2) 0.007(2) -0.025(2) F
F3 0.060(2) 0.075(2) 0.093(2) -0.009(2) 0.025(2) 0.023(2) F
F4 0.077(2) 0.062(2) 0.062(2) 0.034(2) -0.008(2) 0.000(2) F
F5 0.094(2) 0.103(2) 0.079(2) 0.054(2) -0.037(2) -0.048(2) F
F6 0.025(1) 0.058(2) 0.207(4) -0.009(1) 0.003(2) 0.032(2) F
N1 0.018(1) 0.027(2) 0.033(2) -0.002(1) 0.001(1) 0.002(2) N
N2 0.018(1) 0.029(2) 0.022(2) -0.002(1) 0.004(1) 0.000(1) N
C1 0.026(2) 0.028(2) 0.031(2) -0.002(2) 0.004(2) 0.000(2) C
C2 0.024(2) 0.027(2) 0.026(2) 0.001(2) 0.002(1) -0.002(2) C
C3 0.026(2) 0.026(2) 0.029(2) 0.000(2) 0.001(2) -0.002(2) C
C4 0.030(2) 0.032(2) 0.029(2) 0.002(2) -0.002(2) -0.003(2) C
C5 0.040(2) 0.033(2) 0.030(2) -0.001(2) -0.001(2) 0.005(2) C
C6 0.038(2) 0.037(2) 0.033(2) -0.005(2) 0.008(2) 0.004(2) C
C7 0.022(2) 0.038(2) 0.039(2) -0.001(2) 0.012(1) 0.009(2) C
C8 0.022(2) 0.028(2) 0.047(3) 0.001(2) 0.003(2) 0.010(2) C
C9 0.023(2) 0.038(2) 0.054(3) -0.003(2) 0.002(2) 0.006(2) C
C10 0.028(2) 0.038(3) 0.067(3) -0.009(2) -0.002(2) -0.004(3) C
C11 0.035(2) 0.036(3) 0.046(3) -0.005(2) -0.003(2) -0.006(2) C
C12 0.025(2) 0.030(2) 0.039(2) -0.001(2) 0.000(2) -0.001(2) C
C13 0.020(2) 0.036(2) 0.032(2) 0.001(2) 0.004(1) -0.002(2) C
C14 0.018(1) 0.037(2) 0.022(2) 0.000(2) 0.005(1) -0.001(2) C
C15 0.021(2) 0.048(3) 0.025(2) -0.002(2) 0.004(1) 0.001(2) C
C16 0.023(2) 0.048(3) 0.028(2) -0.012(2) 0.006(1) -0.003(2) C
C17 0.036(2) 0.029(2) 0.029(2) -0.004(2) 0.009(2) 0.000(2) C
C18 0.022(2) 0.033(2) 0.030(2) -0.002(2) 0.006(1) 0.001(2) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P = 0.0200
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     262
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.042
_refine_ls_wR_factor_obs         0.060
_conventional_R1_(I>2\s(I))      0.026
_reflections_with_I>2\s(I)       3658
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.014
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.143
_refine_diff_density_esd         0.264

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.961

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Cl 2.386(1) 1_555 1_555 yes
Au N1 2.027(3) 1_555 1_555 yes
Au N2 2.031(3) 1_555 1_555 yes
Au C2 2.014(4) 1_555 1_555 yes
P F1 1.598(3) 1_555 1_555 yes
P F2 1.589(4) 1_555 1_555 yes
P F3 1.588(4) 1_555 1_555 yes
P F4 1.586(3) 1_555 1_555 yes
P F5 1.568(4) 1_555 1_555 yes
P F6 1.561(3) 1_555 1_555 yes
N1 C8 1.350(6) 1_555 1_555 yes
N1 C12 1.340(6) 1_555 1_555 yes
N2 C14 1.362(4) 1_555 1_555 yes
N2 C18 1.349(5) 1_555 1_555 yes
C1 C2 1.394(6) 1_555 1_555 yes
C1 C6 1.382(6) 1_555 1_555 yes
C1 C7 1.519(5) 1_555 1_555 yes
C2 C3 1.391(5) 1_555 1_555 yes
C3 C4 1.394(6) 1_555 1_555 yes
C3 C13 1.518(6) 1_555 1_555 yes
C4 C5 1.386(7) 1_555 1_555 yes
C4 H1 0.970 1_555 1_555 yes
C5 C6 1.391(6) 1_555 1_555 yes
C5 H2 0.970 1_555 1_555 yes
C6 H3 0.970 1_555 1_555 yes
C7 C8 1.505(6) 1_555 1_555 yes
C7 H4 0.970 1_555 1_555 yes
C7 H5 0.970 1_555 1_555 yes
C8 C9 1.397(6) 1_555 1_555 yes
C9 C10 1.374(7) 1_555 1_555 yes
C9 H6 0.970 1_555 1_555 yes
C10 C11 1.400(8) 1_555 1_555 yes
C10 H7 0.970 1_555 1_555 yes
C11 C12 1.388(6) 1_555 1_555 yes
C11 H8 0.970 1_555 1_555 yes
C12 H9 0.970 1_555 1_555 yes
C13 C14 1.502(6) 1_555 1_555 yes
C13 H10 0.970 1_555 1_555 yes
C13 H11 0.970 1_555 1_555 yes
C14 C15 1.380(5) 1_555 1_555 yes
C15 C16 1.380(7) 1_555 1_555 yes
C15 H12 0.970 1_555 1_555 yes
C16 C17 1.383(5) 1_555 1_555 yes
C16 H13 0.970 1_555 1_555 yes
C17 C18 1.371(5) 1_555 1_555 yes
C17 H14 0.970 1_555 1_555 yes
C18 H15 0.970 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Au N1 91.7(1) 1_555 1_555 1_555 yes
Cl Au N2 92.1(1) 1_555 1_555 1_555 yes
Cl Au C2 179.2(1) 1_555 1_555 1_555 yes
N1 Au N2 175.8(1) 1_555 1_555 1_555 yes
N1 Au C2 88.2(1) 1_555 1_555 1_555 yes
N2 Au C2 88.1(1) 1_555 1_555 1_555 yes
F1 P F2 91.3(2) 1_555 1_555 1_555 yes
F1 P F3 89.6(2) 1_555 1_555 1_555 yes
F1 P F4 179.5(2) 1_555 1_555 1_555 yes
F1 P F5 88.9(2) 1_555 1_555 1_555 yes
F1 P F6 90.8(2) 1_555 1_555 1_555 yes
F2 P F3 89.6(2) 1_555 1_555 1_555 yes
F2 P F4 88.3(2) 1_555 1_555 1_555 yes
F2 P F5 177.7(2) 1_555 1_555 1_555 yes
F2 P F6 91.3(2) 1_555 1_555 1_555 yes
F3 P F4 90.2(2) 1_555 1_555 1_555 yes
F3 P F5 88.1(2) 1_555 1_555 1_555 yes
F3 P F6 179.0(2) 1_555 1_555 1_555 yes
F4 P F5 91.5(2) 1_555 1_555 1_555 yes
F4 P F6 89.4(2) 1_555 1_555 1_555 yes
F5 P F6 91.0(2) 1_555 1_555 1_555 yes
Au N1 C8 121.2(3) 1_555 1_555 1_555 yes
Au N1 C12 117.5(3) 1_555 1_555 1_555 yes
C8 N1 C12 121.4(3) 1_555 1_555 1_555 yes
Au N2 C14 120.9(3) 1_555 1_555 1_555 yes
Au N2 C18 118.8(2) 1_555 1_555 1_555 yes
C14 N2 C18 120.3(3) 1_555 1_555 1_555 yes
C2 C1 C6 117.8(4) 1_555 1_555 1_555 yes
C2 C1 C7 120.2(4) 1_555 1_555 1_555 yes
C6 C1 C7 122.1(4) 1_555 1_555 1_555 yes
Au C2 C1 118.3(3) 1_555 1_555 1_555 yes
Au C2 C3 119.4(3) 1_555 1_555 1_555 yes
C1 C2 C3 122.3(4) 1_555 1_555 1_555 yes
C2 C3 C4 118.8(4) 1_555 1_555 1_555 yes
C2 C3 C13 119.1(4) 1_555 1_555 1_555 yes
C4 C3 C13 122.0(3) 1_555 1_555 1_555 yes
C3 C4 C5 119.5(4) 1_555 1_555 1_555 yes
C3 C4 H1 120.2 1_555 1_555 1_555 yes
C5 C4 H1 120.2 1_555 1_555 1_555 yes
C4 C5 C6 120.6(4) 1_555 1_555 1_555 yes
C4 C5 H2 119.7 1_555 1_555 1_555 yes
C6 C5 H2 119.7 1_555 1_555 1_555 yes
C1 C6 C5 121.0(4) 1_555 1_555 1_555 yes
C1 C6 H3 119.5 1_555 1_555 1_555 yes
C5 C6 H3 119.5 1_555 1_555 1_555 yes
C1 C7 C8 111.5(4) 1_555 1_555 1_555 yes
C1 C7 H4 109.0 1_555 1_555 1_555 yes
C1 C7 H5 109.0 1_555 1_555 1_555 yes
C8 C7 H4 109.0 1_555 1_555 1_555 yes
C8 C7 H5 109.0 1_555 1_555 1_555 yes
H4 C7 H5 109.5 1_555 1_555 1_555 yes
N1 C8 C7 118.6(3) 1_555 1_555 1_555 yes
N1 C8 C9 119.5(4) 1_555 1_555 1_555 yes
C7 C8 C9 121.9(4) 1_555 1_555 1_555 yes
C8 C9 C10 119.9(5) 1_555 1_555 1_555 yes
C8 C9 H6 120.0 1_555 1_555 1_555 yes
C10 C9 H6 120.0 1_555 1_555 1_555 yes
C9 C10 C11 119.8(4) 1_555 1_555 1_555 yes
C9 C10 H7 120.1 1_555 1_555 1_555 yes
C11 C10 H7 120.1 1_555 1_555 1_555 yes
C10 C11 C12 118.1(5) 1_555 1_555 1_555 yes
C10 C11 H8 121.0 1_555 1_555 1_555 yes
C12 C11 H8 121.0 1_555 1_555 1_555 yes
N1 C12 C11 121.4(4) 1_555 1_555 1_555 yes
N1 C12 H9 119.3 1_555 1_555 1_555 yes
C11 C12 H9 119.3 1_555 1_555 1_555 yes
C3 C13 C14 111.3(3) 1_555 1_555 1_555 yes
C3 C13 H10 109.0 1_555 1_555 1_555 yes
C3 C13 H11 109.0 1_555 1_555 1_555 yes
C14 C13 H10 109.0 1_555 1_555 1_555 yes
C14 C13 H11 109.0 1_555 1_555 1_555 yes
H10 C13 H11 109.5 1_555 1_555 1_555 yes
N2 C14 C13 118.4(3) 1_555 1_555 1_555 yes
N2 C14 C15 119.3(4) 1_555 1_555 1_555 yes
C13 C14 C15 122.4(3) 1_555 1_555 1_555 yes
C14 C15 C16 120.9(4) 1_555 1_555 1_555 yes
C14 C15 H12 119.6 1_555 1_555 1_555 yes
C16 C15 H12 119.6 1_555 1_555 1_555 yes
C15 C16 C17 118.7(4) 1_555 1_555 1_555 yes
C15 C16 H13 120.6 1_555 1_555 1_555 yes
C17 C16 H13 120.6 1_555 1_555 1_555 yes
C16 C17 C18 119.4(4) 1_555 1_555 1_555 yes
C16 C17 H14 120.3 1_555 1_555 1_555 yes
C18 C17 H14 120.3 1_555 1_555 1_555 yes
N2 C18 C17 121.5(3) 1_555 1_555 1_555 yes
N2 C18 H15 119.3 1_555 1_555 1_555 yes
C17 C18 H15 119.3 1_555 1_555 1_555 yes