# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_2a_16_71nes-aupf6
_database_code_depnum_ccdc_archive 'CCDC 1522834'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H48 Au N4), 2(F6 P1)'
_chemical_formula_sum            'C84 H96 Au2 F12 N8 P2'
_chemical_formula_weight         1901.56
_chemical_melting_point          547
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   16.44713(19)
_cell_length_b                   64.8158(7)
_cell_length_c                   16.02847(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17086.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4820
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         2.840
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   32.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000  -90.0000 164

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   32.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000   90.0000 164

#__ type_ start__ end____ width___ exp.time_
  3 omega -117.00  -18.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000  -60.0000 198

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000 -180.0000 168

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  121.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -150.0000 160

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  178.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000  160.0000 156

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
 12 omega -115.00  -14.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -57.0000 -120.0000 202

#__ type_ start__ end____ width___ exp.time_
 13 omega -117.00  -18.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000  120.0000 198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15287
_reflns_number_total             16810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.471
_refine_diff_density_min         -3.104
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     1131
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+234.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.01
 C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim
C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
P2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C34, C35, C36, C37, C38, C39, C40, C41, C42, C34A, C35A, C36A, C37A, C38A,
 C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P1, F1, F2, F3, F4, F5, F6, P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C34, C35, C36, C37, C38, C39, C40, C41, C42} sigma for 1-2: 0.02, 1-3: 0.04
as
{C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1A, F1A, F2A, F3A, F4A, F5A, F6A}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P2, F7, F8, F9, F10, F11, F12}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P3, F13, F14, F15, F16, F17, F18}
6. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Fixed Sof: P2(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P3(0.5)
 F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C27(H27), C29(H29), C36(H36), C38(H38), C36A(H36A), C38A(H38A), C65(H65),
 C66(H66), C69(H69), C71(H71), C78(H78), C80(H80), C44(H44), C45(H45), C48(H48),
  C50(H50), C57(H57), C59(H59)
7.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29671(2) 0.37461(2) 0.72229(3) 0.03853(12) Uani 1 1 d . . . . .
N1 N 0.3258(6) 0.33132(13) 0.7754(6) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.2181(6) 0.33169(13) 0.6987(6) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.3811(6) 0.41535(13) 0.6873(7) 0.054(2) Uani 1 1 d . . . . .
N4 N 0.2746(6) 0.41953(14) 0.7644(6) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.2788(6) 0.34380(14) 0.7290(6) 0.0339(19) Uani 1 1 d . . . . .
C2 C 0.2977(9) 0.31147(18) 0.7723(10) 0.072(4) Uani 1 1 d . . . . .
H2 H 0.3206 0.3001 0.7985 0.086 Uiso 1 1 calc R . . . .
C3 C 0.2304(9) 0.31159(18) 0.7239(9) 0.068(4) Uani 1 1 d . . . . .
H3 H 0.1984 0.3003 0.7101 0.082 Uiso 1 1 calc R . . . .
C4 C 0.3940(7) 0.33777(16) 0.8248(7) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.3807(7) 0.34636(18) 0.9027(7) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.4477(8) 0.3516(2) 0.9511(8) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.4394 0.3572 1.0037 0.075 Uiso 1 1 calc R . . . .
C7 C 0.5256(8) 0.3486(2) 0.9233(8) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.5368(7) 0.3406(2) 0.8445(8) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.5896 0.3389 0.8248 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4728(7) 0.3350(2) 0.7935(8) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.2960(8) 0.3502(2) 0.9343(9) 0.071(4) Uani 1 1 d . . . . .
H10A H 0.2742 0.3623 0.9081 0.107 Uiso 1 1 calc GR . . . .
H10B H 0.2974 0.3522 0.9937 0.107 Uiso 1 1 calc GR . . . .
H10C H 0.2622 0.3386 0.9214 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.5968(10) 0.3545(3) 0.9767(10) 0.098(6) Uani 1 1 d . . . . .
H11A H 0.5824 0.3661 1.0110 0.147 Uiso 1 1 calc GR . . . .
H11B H 0.6420 0.3581 0.9417 0.147 Uiso 1 1 calc GR . . . .
H11C H 0.6116 0.3430 1.0115 0.147 Uiso 1 1 calc GR . . . .
C12 C 0.4873(10) 0.3263(3) 0.7085(9) 0.093(5) Uani 1 1 d . . . . .
H12A H 0.4737 0.3118 0.7083 0.139 Uiso 1 1 calc GR . . . .
H12B H 0.5435 0.3279 0.6938 0.139 Uiso 1 1 calc GR . . . .
H12C H 0.4539 0.3334 0.6687 0.139 Uiso 1 1 calc GR . . . .
C13 C 0.1493(7) 0.33816(17) 0.6515(7) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.1447(8) 0.3319(2) 0.5688(9) 0.067(3) Uani 1 1 d . . . . .
C15 C 0.0732(10) 0.3366(3) 0.5261(9) 0.081(4) Uani 1 1 d . . . . .
H15 H 0.0676 0.3322 0.4711 0.097 Uiso 1 1 calc R . . . .
C16 C 0.0108(8) 0.3476(2) 0.5618(8) 0.064(3) Uani 1 1 d . . . . .
C17 C 0.0196(8) 0.3539(2) 0.6437(9) 0.064(3) Uani 1 1 d . . . . .
H17 H -0.0212 0.3617 0.6685 0.077 Uiso 1 1 calc R . . . .
C18 C 0.0874(7) 0.34886(18) 0.6893(8) 0.053(3) Uani 1 1 d . . . . .
C19 C 0.2123(11) 0.3204(3) 0.5261(11) 0.102(6) Uani 1 1 d . . . . .
H19A H 0.2635 0.3244 0.5501 0.154 Uiso 1 1 calc GR . . . .
H19B H 0.2122 0.3236 0.4677 0.154 Uiso 1 1 calc GR . . . .
H19C H 0.2046 0.3058 0.5334 0.154 Uiso 1 1 calc GR . . . .
C20 C -0.0649(9) 0.3523(3) 0.5128(10) 0.089(5) Uani 1 1 d . . . . .
H20A H -0.0525 0.3620 0.4695 0.133 Uiso 1 1 calc GR . . . .
H20B H -0.1053 0.3580 0.5493 0.133 Uiso 1 1 calc GR . . . .
H20C H -0.0854 0.3398 0.4883 0.133 Uiso 1 1 calc GR . . . .
C21 C 0.0908(9) 0.3546(2) 0.7807(8) 0.072(4) Uani 1 1 d . . . . .
H21A H 0.1212 0.3443 0.8105 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.0365 0.3552 0.8027 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.1166 0.3678 0.7868 0.108 Uiso 1 1 calc GR . . . .
C22 C 0.3178(6) 0.40504(13) 0.7229(5) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.3751(10) 0.43618(19) 0.7043(11) 0.084(5) Uani 1 1 d . . . . .
H23 H 0.4113 0.4464 0.6876 0.100 Uiso 1 1 calc R . . . .
C24 C 0.3082(10) 0.43884(19) 0.7488(11) 0.083(5) Uani 1 1 d . . . . .
H24 H 0.2873 0.4514 0.7665 0.100 Uiso 1 1 calc R . . . .
C25 C 0.4488(7) 0.40634(17) 0.6451(8) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.4536(8) 0.4079(2) 0.5590(8) 0.065(3) Uani 1 1 d . . . . .
C27 C 0.5236(10) 0.4007(3) 0.5204(10) 0.084(5) Uani 1 1 d . . . . .
H27 H 0.5284 0.4018 0.4628 0.101 Uiso 1 1 calc R . . . .
C28 C 0.5866(9) 0.3919(2) 0.5655(11) 0.078(4) Uani 1 1 d . . . . .
C29 C 0.5771(8) 0.3898(2) 0.6508(10) 0.068(4) Uani 1 1 d . . . . .
H29 H 0.6174 0.3831 0.6813 0.082 Uiso 1 1 calc R . . . .
C30 C 0.5098(8) 0.39735(18) 0.6921(8) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.3874(10) 0.4175(3) 0.5078(11) 0.104(6) Uani 1 1 d . . . . .
H31A H 0.3370 0.4169 0.5380 0.156 Uiso 1 1 calc GR . . . .
H31B H 0.3819 0.4101 0.4562 0.156 Uiso 1 1 calc GR . . . .
H31C H 0.4007 0.4317 0.4964 0.156 Uiso 1 1 calc GR . . . .
C32 C 0.6644(10) 0.3846(3) 0.5236(13) 0.108(7) Uani 1 1 d . . . . .
H32A H 0.6527 0.3805 0.4674 0.163 Uiso 1 1 calc GR . . . .
H32B H 0.6865 0.3732 0.5539 0.163 Uiso 1 1 calc GR . . . .
H32C H 0.7032 0.3957 0.5229 0.163 Uiso 1 1 calc GR . . . .
C33 C 0.5050(11) 0.3956(3) 0.7849(9) 0.085(5) Uani 1 1 d . . . . .
H33A H 0.4803 0.4078 0.8073 0.127 Uiso 1 1 calc GR . . . .
H33B H 0.5587 0.3941 0.8074 0.127 Uiso 1 1 calc GR . . . .
H33C H 0.4728 0.3838 0.7996 0.127 Uiso 1 1 calc GR . . . .
C34 C 0.2086(14) 0.41611(19) 0.8177(13) 0.052(2) Uani 0.53(3) 1 d D U . A 1
C35 C 0.1332(14) 0.4174(2) 0.7796(12) 0.055(3) Uani 0.53(3) 1 d D U . A 1
C36 C 0.0648(14) 0.4140(2) 0.8297(13) 0.060(3) Uani 0.53(3) 1 d D U . A 1
H36 H 0.0134 0.4148 0.8057 0.072 Uiso 0.53(3) 1 calc R . . A 1
C37 C 0.0711(14) 0.4095(3) 0.9142(14) 0.061(3) Uani 0.53(3) 1 d D U . A 1
C38 C 0.1493(14) 0.4084(3) 0.9492(14) 0.059(3) Uani 0.53(3) 1 d D U . A 1
H38 H 0.1544 0.4054 1.0056 0.071 Uiso 0.53(3) 1 calc R . . A 1
C39 C 0.2190(13) 0.4116(3) 0.9023(14) 0.056(3) Uani 0.53(3) 1 d D U . A 1
C40 C 0.1221(17) 0.4222(4) 0.6892(14) 0.067(5) Uani 0.53(3) 1 d D U . A 1
H40A H 0.1456 0.4114 0.6562 0.101 Uiso 0.53(3) 1 calc GR . . A 1
H40B H 0.1485 0.4350 0.6764 0.101 Uiso 0.53(3) 1 calc GR . . A 1
H40C H 0.0652 0.4233 0.6769 0.101 Uiso 0.53(3) 1 calc GR . . A 1
C41 C -0.0052(17) 0.4060(4) 0.9637(19) 0.073(5) Uani 0.53(3) 1 d D U . A 1
H41A H -0.0442 0.3988 0.9300 0.110 Uiso 0.53(3) 1 calc GR . . A 1
H41B H -0.0273 0.4191 0.9805 0.110 Uiso 0.53(3) 1 calc GR . . A 1
H41C H 0.0072 0.3980 1.0123 0.110 Uiso 0.53(3) 1 calc GR . . A 1
C42 C 0.3014(14) 0.4103(4) 0.9418(18) 0.064(5) Uani 0.53(3) 1 d D U . A 1
H42A H 0.3382 0.4035 0.9045 0.096 Uiso 0.53(3) 1 calc GR . . A 1
H42B H 0.2976 0.4027 0.9930 0.096 Uiso 0.53(3) 1 calc GR . . A 1
H42C H 0.3210 0.4240 0.9533 0.096 Uiso 0.53(3) 1 calc GR . . A 1
C34A C 0.2022(15) 0.4151(2) 0.8131(14) 0.052(3) Uani 0.47(3) 1 d D U . A 2
C35A C 0.1247(15) 0.4125(2) 0.7801(13) 0.054(3) Uani 0.47(3) 1 d D U . A 2
C36A C 0.0596(15) 0.4111(2) 0.8367(15) 0.059(3) Uani 0.47(3) 1 d D U . A 2
H36A H 0.0072 0.4094 0.8162 0.070 Uiso 0.47(3) 1 calc R . . A 2
C37A C 0.0712(15) 0.4123(3) 0.9223(15) 0.061(3) Uani 0.47(3) 1 d D U . A 2
C38A C 0.1510(16) 0.4150(3) 0.9514(15) 0.060(3) Uani 0.47(3) 1 d D U . A 2
H38A H 0.1597 0.4158 1.0086 0.072 Uiso 0.47(3) 1 calc R . . A 2
C39A C 0.2170(14) 0.4164(3) 0.8985(15) 0.057(3) Uani 0.47(3) 1 d D U . A 2
C40A C 0.1093(19) 0.4111(5) 0.6884(14) 0.062(5) Uani 0.47(3) 1 d D U . A 2
H40D H 0.1476 0.4196 0.6592 0.093 Uiso 0.47(3) 1 calc GR . . A 2
H40E H 0.0551 0.4157 0.6765 0.093 Uiso 0.47(3) 1 calc GR . . A 2
H40F H 0.1154 0.3970 0.6706 0.093 Uiso 0.47(3) 1 calc GR . . A 2
C41A C 0.0018(18) 0.4109(5) 0.983(2) 0.069(5) Uani 0.47(3) 1 d D U . A 2
H41D H -0.0452 0.4175 0.9595 0.103 Uiso 0.47(3) 1 calc GR . . A 2
H41E H 0.0164 0.4177 1.0340 0.103 Uiso 0.47(3) 1 calc GR . . A 2
H41F H -0.0103 0.3967 0.9938 0.103 Uiso 0.47(3) 1 calc GR . . A 2
C42A C 0.3006(16) 0.4193(5) 0.933(2) 0.066(5) Uani 0.47(3) 1 d D U . A 2
H42D H 0.3359 0.4088 0.9115 0.099 Uiso 0.47(3) 1 calc GR . . A 2
H42E H 0.2986 0.4182 0.9930 0.099 Uiso 0.47(3) 1 calc GR . . A 2
H42F H 0.3208 0.4326 0.9178 0.099 Uiso 0.47(3) 1 calc GR . . A 2
Au3 Au 0.2500 0.5000 0.27449(4) 0.04149(16) Uani 1 2 d S T P . .
N7 N 0.2730(6) 0.45573(14) 0.2271(6) 0.053(2) Uani 1 1 d . . . . .
N8 N 0.1668(6) 0.45841(13) 0.3021(7) 0.055(2) Uani 1 1 d . . . . .
C64 C 0.2279(6) 0.46954(14) 0.2710(6) 0.040(2) Uani 1 1 d . . . . .
C65 C 0.2413(11) 0.43624(19) 0.2336(11) 0.083(5) Uani 1 1 d . . . . .
H65 H 0.2621 0.4243 0.2098 0.099 Uiso 1 1 calc R . . . .
C66 C 0.1750(10) 0.43780(19) 0.2804(10) 0.075(4) Uani 1 1 d . . . . .
H66 H 0.1405 0.4271 0.2958 0.090 Uiso 1 1 calc R . . . .
C67 C 0.3434(7) 0.46059(16) 0.1788(7) 0.048(2) Uani 1 1 d . . . . .
C68 C 0.3314(8) 0.4659(2) 0.0954(8) 0.062(3) Uani 1 1 d . . . . .
C69 C 0.4008(8) 0.4695(2) 0.0486(8) 0.071(4) Uani 1 1 d . . . . .
H69 H 0.3945 0.4729 -0.0074 0.085 Uiso 1 1 calc R . . . .
C70 C 0.4775(8) 0.4685(2) 0.0797(9) 0.069(4) Uani 1 1 d . . . . .
C71 C 0.4852(8) 0.4636(2) 0.1624(9) 0.071(4) Uani 1 1 d . . . . .
H71 H 0.5370 0.4632 0.1858 0.085 Uiso 1 1 calc R . . . .
C72 C 0.4183(8) 0.4593(2) 0.2130(8) 0.061(3) Uani 1 1 d . . . . .
C73 C 0.2486(9) 0.4675(3) 0.0570(11) 0.105(6) Uani 1 1 d . . . . .
H73A H 0.2148 0.4761 0.0911 0.157 Uiso 1 1 calc GR . . . .
H73B H 0.2249 0.4540 0.0530 0.157 Uiso 1 1 calc GR . . . .
H73C H 0.2531 0.4734 0.0022 0.157 Uiso 1 1 calc GR . . . .
C74 C 0.5515(10) 0.4723(3) 0.0267(12) 0.105(6) Uani 1 1 d . . . . .
H74A H 0.5448 0.4849 -0.0038 0.157 Uiso 1 1 calc GR . . . .
H74B H 0.5583 0.4611 -0.0117 0.157 Uiso 1 1 calc GR . . . .
H74C H 0.5986 0.4733 0.0618 0.157 Uiso 1 1 calc GR . . . .
C75 C 0.4299(12) 0.4537(4) 0.3027(11) 0.128(8) Uani 1 1 d . . . . .
H75A H 0.3993 0.4415 0.3151 0.192 Uiso 1 1 calc GR . . . .
H75B H 0.4112 0.4648 0.3372 0.192 Uiso 1 1 calc GR . . . .
H75C H 0.4865 0.4512 0.3132 0.192 Uiso 1 1 calc GR . . . .
C76 C 0.0983(7) 0.46640(18) 0.3482(8) 0.053(3) Uani 1 1 d . . . . .
C77 C 0.0378(8) 0.47700(19) 0.3062(9) 0.060(3) Uani 1 1 d . . . . .
C78 C -0.0301(8) 0.4833(2) 0.3505(10) 0.068(4) Uani 1 1 d . . . . .
H78 H -0.0705 0.4907 0.3230 0.082 Uiso 1 1 calc R . . . .
C79 C -0.0394(9) 0.4789(2) 0.4351(11) 0.076(4) Uani 1 1 d . . . . .
C80 C 0.0222(10) 0.4684(3) 0.4739(10) 0.087(5) Uani 1 1 d . . . . .
H80 H 0.0168 0.4653 0.5302 0.104 Uiso 1 1 calc R . . . .
C81 C 0.0934(9) 0.4621(2) 0.4321(9) 0.069(4) Uani 1 1 d . . . . .
C82 C 0.0425(9) 0.4805(2) 0.2127(9) 0.076(4) Uani 1 1 d . . . . .
H82A H 0.0443 0.4674 0.1845 0.114 Uiso 1 1 calc GR . . . .
H82B H 0.0906 0.4883 0.1998 0.114 Uiso 1 1 calc GR . . . .
H82C H -0.0046 0.4881 0.1946 0.114 Uiso 1 1 calc GR . . . .
C83 C -0.1172(10) 0.4849(3) 0.4799(13) 0.114(7) Uani 1 1 d . . . . .
H83A H -0.1534 0.4733 0.4814 0.170 Uiso 1 1 calc GR . . . .
H83B H -0.1428 0.4961 0.4508 0.170 Uiso 1 1 calc GR . . . .
H83C H -0.1046 0.4891 0.5359 0.170 Uiso 1 1 calc GR . . . .
C84 C 0.1606(11) 0.4509(3) 0.4790(10) 0.105(6) Uani 1 1 d . . . . .
H84A H 0.2126 0.4555 0.4589 0.157 Uiso 1 1 calc GR . . . .
H84B H 0.1555 0.4363 0.4699 0.157 Uiso 1 1 calc GR . . . .
H84C H 0.1562 0.4538 0.5375 0.157 Uiso 1 1 calc GR . . . .
Au2 Au 0.33669(3) 0.2500 0.2500 0.03834(15) Uani 1 2 d S T P . .
N5 N 0.3958(5) 0.29083(13) 0.3151(6) 0.051(2) Uani 1 1 d . . . . .
N6 N 0.2875(5) 0.29527(13) 0.2440(7) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.3387(5) 0.28064(14) 0.2693(6) 0.0322(19) Uani 1 1 d . . . . .
C44 C 0.3796(8) 0.31167(19) 0.3158(10) 0.068(4) Uani 1 1 d . . . . .
H44 H 0.4098 0.3218 0.3426 0.082 Uiso 1 1 calc R . . . .
C45 C 0.3122(9) 0.31454(17) 0.2707(9) 0.065(4) Uani 1 1 d . . . . .
H45 H 0.2868 0.3271 0.2595 0.077 Uiso 1 1 calc R . . . .
C46 C 0.4650(6) 0.28134(17) 0.3525(8) 0.049(3) Uani 1 1 d . . . . .
C47 C 0.5334(7) 0.27783(17) 0.3041(7) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.6008(7) 0.26902(17) 0.3429(7) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.6469 0.2663 0.3112 0.061 Uiso 1 1 calc R . . . .
C49 C 0.6010(7) 0.2643(2) 0.4257(8) 0.058(3) Uani 1 1 d . . . . .
C50 C 0.5313(8) 0.2684(2) 0.4717(9) 0.070(4) Uani 1 1 d . . . . .
H50 H 0.5311 0.2653 0.5284 0.084 Uiso 1 1 calc R . . . .
C51 C 0.4624(7) 0.2768(2) 0.4364(8) 0.063(3) Uani 1 1 d . . . . .
C52 C 0.5339(8) 0.2828(2) 0.2128(8) 0.070(4) Uani 1 1 d . . . . .
H52A H 0.5248 0.2973 0.2052 0.106 Uiso 1 1 calc GR . . . .
H52B H 0.4917 0.2751 0.1853 0.106 Uiso 1 1 calc GR . . . .
H52C H 0.5856 0.2791 0.1894 0.106 Uiso 1 1 calc GR . . . .
C53 C 0.6771(9) 0.2552(3) 0.4667(10) 0.085(5) Uani 1 1 d . . . . .
H53A H 0.7189 0.2655 0.4691 0.127 Uiso 1 1 calc GR . . . .
H53B H 0.6959 0.2437 0.4345 0.127 Uiso 1 1 calc GR . . . .
H53C H 0.6641 0.2507 0.5222 0.127 Uiso 1 1 calc GR . . . .
C54 C 0.3887(10) 0.2807(4) 0.4898(12) 0.120(7) Uani 1 1 d . . . . .
H54A H 0.3452 0.2718 0.4722 0.180 Uiso 1 1 calc GR . . . .
H54B H 0.3721 0.2948 0.4843 0.180 Uiso 1 1 calc GR . . . .
H54C H 0.4016 0.2778 0.5471 0.180 Uiso 1 1 calc GR . . . .
C55 C 0.2181(6) 0.29220(16) 0.1893(8) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.1460(6) 0.28530(18) 0.2206(7) 0.049(3) Uani 1 1 d . . . . .
C57 C 0.0803(8) 0.2843(2) 0.1655(9) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.0307 0.2795 0.1853 0.076 Uiso 1 1 calc R . . . .
C58 C 0.0860(9) 0.2903(2) 0.0826(8) 0.062(3) Uani 1 1 d . . . . .
C59 C 0.1610(9) 0.2965(2) 0.0531(9) 0.072(4) Uani 1 1 d . . . . .
H59 H 0.1663 0.3001 -0.0028 0.086 Uiso 1 1 calc R . . . .
C60 C 0.2291(8) 0.2974(2) 0.1050(9) 0.064(3) Uani 1 1 d . . . . .
C61 C 0.1374(8) 0.2789(2) 0.3107(7) 0.069(4) Uani 1 1 d . . . . .
H61A H 0.1441 0.2907 0.3460 0.103 Uiso 1 1 calc GR . . . .
H61B H 0.1782 0.2688 0.3239 0.103 Uiso 1 1 calc GR . . . .
H61C H 0.0845 0.2730 0.3194 0.103 Uiso 1 1 calc GR . . . .
C62 C 0.0107(10) 0.2900(3) 0.0277(10) 0.099(6) Uani 1 1 d . . . . .
H62A H -0.0116 0.3036 0.0241 0.148 Uiso 1 1 calc GR . . . .
H62B H -0.0289 0.2808 0.0514 0.148 Uiso 1 1 calc GR . . . .
H62C H 0.0252 0.2853 -0.0271 0.148 Uiso 1 1 calc GR . . . .
C63 C 0.3110(10) 0.3036(3) 0.0695(11) 0.104(6) Uani 1 1 d . . . . .
H63A H 0.3519 0.2942 0.0893 0.156 Uiso 1 1 calc GR . . . .
H63B H 0.3240 0.3174 0.0870 0.156 Uiso 1 1 calc GR . . . .
H63C H 0.3089 0.3030 0.0097 0.156 Uiso 1 1 calc GR . . . .
P1 P 0.3096(6) 0.37541(14) 0.2092(7) 0.0890(14) Uani 0.628(7) 1 d D U . B 1
F1 F 0.2520(9) 0.3581(2) 0.1700(11) 0.102(3) Uani 0.628(7) 1 d D U . B 1
F2 F 0.3065(10) 0.3866(2) 0.1217(9) 0.108(3) Uani 0.628(7) 1 d D U . B 1
F3 F 0.3813(8) 0.3612(2) 0.1848(10) 0.100(3) Uani 0.628(7) 1 d D U . B 1
F4 F 0.3072(10) 0.3636(2) 0.2965(9) 0.101(2) Uani 0.628(7) 1 d D U . B 1
F5 F 0.2316(9) 0.3886(2) 0.2313(12) 0.104(3) Uani 0.628(7) 1 d D U . B 1
F6 F 0.3705(9) 0.3917(2) 0.2454(11) 0.105(3) Uani 0.628(7) 1 d D U . B 1
P1A P 0.3024(10) 0.3759(2) 0.2079(10) 0.0929(16) Uani 0.372(7) 1 d D U . B 2
F1A F 0.2268(12) 0.3610(3) 0.2310(17) 0.099(3) Uani 0.372(7) 1 d D U . B 2
F2A F 0.2308(13) 0.3886(3) 0.1630(16) 0.102(3) Uani 0.372(7) 1 d D U . B 2
F3A F 0.3172(15) 0.3617(3) 0.1335(14) 0.104(3) Uani 0.372(7) 1 d D U . B 2
F4A F 0.3569(14) 0.3620(3) 0.2664(15) 0.100(3) Uani 0.372(7) 1 d D U . B 2
F5A F 0.2746(15) 0.3895(3) 0.2876(14) 0.099(3) Uani 0.372(7) 1 d D U . B 2
F6A F 0.3629(13) 0.3928(3) 0.1807(17) 0.103(3) Uani 0.372(7) 1 d D U . B 2
P2 P 0.3603(3) 0.2500(3) 0.7445(13) 0.082(2) Uani 0.5 1 d D U . C -1
F7 F 0.3754(14) 0.2352(4) 0.6642(15) 0.109(5) Uani 0.5 1 d D U . C -1
F8 F 0.4115(11) 0.2319(3) 0.7872(15) 0.109(5) Uani 0.5 1 d D U . C -1
F9 F 0.2794(9) 0.2380(3) 0.7552(15) 0.115(5) Uani 0.5 1 d D U . C -1
F10 F 0.3139(10) 0.2660(2) 0.6857(12) 0.091(4) Uani 0.5 1 d D U . C -1
F11 F 0.4449(9) 0.2593(3) 0.7132(15) 0.109(5) Uani 0.5 1 d D U . C -1
F12 F 0.3506(15) 0.2627(4) 0.8249(15) 0.116(6) Uani 0.5 1 d D U . C -1
P3 P 0.7491(12) 0.5002(3) 0.2049(5) 0.1019(17) Uani 0.5 1 d D U . D -1
F13 F 0.6694(11) 0.5128(3) 0.1736(12) 0.102(2) Uani 0.5 1 d D U . D -1
F14 F 0.6829(11) 0.4839(3) 0.2335(12) 0.103(2) Uani 0.5 1 d D U . D -1
F15 F 0.7523(12) 0.4912(2) 0.1150(10) 0.104(2) Uani 0.5 1 d D U . D -1
F16 F 0.7969(11) 0.5201(2) 0.1747(13) 0.103(2) Uani 0.5 1 d D U . D -1
F17 F 0.7326(12) 0.5115(3) 0.2919(10) 0.103(2) Uani 0.5 1 d D U . D -1
F18 F 0.8212(11) 0.4867(3) 0.2331(13) 0.103(2) Uani 0.5 1 d D U . D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.022(9) . ?
Au1 C22 2.002(8) . ?
N1 C1 1.344(13) . ?
N1 C2 1.368(15) . ?
N1 C4 1.435(14) . ?
N2 C1 1.359(12) . ?
N2 C3 1.378(15) . ?
N2 C13 1.424(15) . ?
N3 C22 1.363(12) . ?
N3 C23 1.380(15) . ?
N3 C25 1.429(15) . ?
N4 C22 1.353(13) . ?
N4 C24 1.391(15) . ?
N4 C34 1.40(2) . ?
N4 C34A 1.45(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(16) . ?
C4 C9 1.403(16) . ?
C5 C6 1.388(17) . ?
C5 C10 1.503(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(18) . ?
C7 C8 1.377(18) . ?
C7 C11 1.499(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(18) . ?
C9 C12 1.495(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.390(17) . ?
C13 C18 1.373(17) . ?
C14 C15 1.39(2) . ?
C14 C19 1.50(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.37(2) . ?
C16 C17 1.381(18) . ?
C16 C20 1.504(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(17) . ?
C18 C21 1.512(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.32(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(17) . ?
C25 C30 1.383(17) . ?
C26 C27 1.39(2) . ?
C26 C31 1.50(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(2) . ?
C28 C29 1.38(2) . ?
C28 C32 1.52(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(18) . ?
C30 C33 1.494(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.38(2) . ?
C34 C39 1.40(2) . ?
C35 C36 1.40(2) . ?
C35 C40 1.49(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.39(2) . ?
C37 C38 1.40(2) . ?
C37 C41 1.50(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.39(2) . ?
C39 C42 1.50(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C34A C35A 1.39(2) . ?
C34A C39A 1.39(2) . ?
C35A C36A 1.41(2) . ?
C35A C40A 1.49(2) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.39(2) . ?
C37A C38A 1.40(2) . ?
C37A C41A 1.50(2) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.38(2) . ?
C39A C42A 1.49(2) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
Au3 C64 2.008(9) 2_565 ?
Au3 C64 2.008(9) . ?
N7 C64 1.360(13) . ?
N7 C65 1.371(15) . ?
N7 C67 1.427(15) . ?
N8 C64 1.333(13) . ?
N8 C66 1.386(15) . ?
N8 C76 1.444(15) . ?
C65 H65 0.9300 . ?
C65 C66 1.33(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.394(17) . ?
C67 C72 1.351(17) . ?
C68 C69 1.386(18) . ?
C68 C73 1.498(19) . ?
C69 H69 0.9300 . ?
C69 C70 1.357(19) . ?
C70 C71 1.37(2) . ?
C70 C74 1.50(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.395(19) . ?
C72 C75 1.49(2) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.384(18) . ?
C76 C81 1.375(17) . ?
C77 C78 1.385(18) . ?
C77 C82 1.518(19) . ?
C78 H78 0.9300 . ?
C78 C79 1.39(2) . ?
C79 C80 1.37(2) . ?
C79 C83 1.52(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.41(2) . ?
C81 C84 1.52(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
Au2 C43 2.010(9) 4 ?
Au2 C43 2.010(9) . ?
N5 C43 1.364(12) . ?
N5 C44 1.377(14) . ?
N5 C46 1.425(14) . ?
N6 C43 1.331(12) . ?
N6 C45 1.381(14) . ?
N6 C55 1.452(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.336(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(16) . ?
C46 C51 1.376(17) . ?
C47 C48 1.392(16) . ?
C47 C52 1.499(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.363(17) . ?
C49 C50 1.388(18) . ?
C49 C53 1.531(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(19) . ?
C51 C54 1.505(19) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.362(15) . ?
C55 C60 1.406(18) . ?
C56 C57 1.397(16) . ?
C56 C61 1.510(15) . ?
C57 H57 0.9300 . ?
C57 C58 1.387(18) . ?
C58 C59 1.381(19) . ?
C58 C62 1.518(18) . ?
C59 H59 0.9300 . ?
C59 C60 1.396(19) . ?
C60 C63 1.516(19) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
P1 F1 1.596(14) . ?
P1 F2 1.579(15) . ?
P1 F3 1.545(13) . ?
P1 F4 1.597(14) . ?
P1 F5 1.583(13) . ?
P1 F6 1.565(14) . ?
P1A F1A 1.618(17) . ?
P1A F2A 1.608(18) . ?
P1A F3A 1.528(16) . ?
P1A F4A 1.580(17) . ?
P1A F5A 1.618(16) . ?
P1A F6A 1.542(17) . ?
P2 F7 1.622(17) . ?
P2 F8 1.594(18) . ?
P2 F9 1.549(15) . ?
P2 F10 1.598(17) . ?
P2 F11 1.599(15) . ?
P2 F12 1.538(18) . ?
P3 F13 1.626(18) . ?
P3 F14 1.585(19) . ?
P3 F15 1.554(15) . ?
P3 F16 1.590(18) . ?
P3 F17 1.601(15) . ?
P3 F18 1.538(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Au1 C1 176.3(4) . . ?
C1 N1 C2 110.6(10) . . ?
C1 N1 C4 125.5(8) . . ?
C2 N1 C4 123.9(10) . . ?
C1 N2 C3 109.5(10) . . ?
C1 N2 C13 127.1(9) . . ?
C3 N2 C13 123.4(10) . . ?
C22 N3 C23 110.0(10) . . ?
C22 N3 C25 126.4(9) . . ?
C23 N3 C25 123.3(10) . . ?
C22 N4 C24 109.1(10) . . ?
C22 N4 C34 126.7(9) . . ?
C22 N4 C34A 123.9(9) . . ?
C24 N4 C34 124.1(11) . . ?
C24 N4 C34A 126.9(11) . . ?
N1 C1 Au1 122.7(7) . . ?
N1 C1 N2 105.8(8) . . ?
N2 C1 Au1 131.2(7) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(11) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(10) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N1 119.5(10) . . ?
C5 C4 C9 121.4(11) . . ?
C9 C4 N1 119.2(11) . . ?
C4 C5 C6 118.4(11) . . ?
C4 C5 C10 121.1(12) . . ?
C6 C5 C10 120.5(11) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(12) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.4(12) . . ?
C6 C7 C11 120.6(13) . . ?
C8 C7 C11 121.0(13) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(12) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C12 121.5(12) . . ?
C8 C9 C4 117.3(12) . . ?
C8 C9 C12 121.2(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 117.7(11) . . ?
C18 C13 N2 120.3(11) . . ?
C18 C13 C14 121.8(12) . . ?
C13 C14 C15 116.7(13) . . ?
C13 C14 C19 122.6(13) . . ?
C15 C14 C19 120.7(14) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(13) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.0(13) . . ?
C15 C16 C20 120.3(13) . . ?
C17 C16 C20 121.6(14) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(13) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C21 121.5(11) . . ?
C17 C18 C13 119.2(12) . . ?
C17 C18 C21 119.2(12) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Au1 127.8(7) . . ?
N4 C22 Au1 126.5(7) . . ?
N4 C22 N3 105.5(8) . . ?
N3 C23 H23 126.5 . . ?
C24 C23 N3 107.1(11) . . ?
C24 C23 H23 126.5 . . ?
N4 C24 H24 126.0 . . ?
C23 C24 N4 108.1(12) . . ?
C23 C24 H24 126.0 . . ?
C26 C25 N3 119.0(12) . . ?
C30 C25 N3 118.7(11) . . ?
C30 C25 C26 122.3(12) . . ?
C25 C26 C27 117.6(14) . . ?
C25 C26 C31 122.4(13) . . ?
C27 C26 C31 119.9(14) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(15) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C32 121.7(17) . . ?
C29 C28 C27 118.0(14) . . ?
C29 C28 C32 120.2(17) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(15) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C33 122.4(13) . . ?
C29 C30 C25 118.0(12) . . ?
C29 C30 C33 119.6(14) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 114.6(16) . . ?
C35 C34 C39 123.4(16) . . ?
C39 C34 N4 122.0(17) . . ?
C34 C35 C36 117.2(15) . . ?
C34 C35 C40 123.4(17) . . ?
C36 C35 C40 119.4(17) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(17) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.9(17) . . ?
C36 C37 C41 118.9(18) . . ?
C38 C37 C41 123.1(18) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(17) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C42 122.2(17) . . ?
C38 C39 C34 117.1(16) . . ?
C38 C39 C42 120.6(17) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35A C34A N4 124.9(17) . . ?
C35A C34A C39A 122.8(17) . . ?
C39A C34A N4 111.9(17) . . ?
C34A C35A C36A 117.4(16) . . ?
C34A C35A C40A 122.5(18) . . ?
C36A C35A C40A 120.2(18) . . ?
C35A C36A H36A 119.0 . . ?
C37A C36A C35A 122.0(18) . . ?
C37A C36A H36A 119.0 . . ?
C36A C37A C38A 117.7(17) . . ?
C36A C37A C41A 122.1(19) . . ?
C38A C37A C41A 120.3(19) . . ?
C37A C38A H38A 118.7 . . ?
C39A C38A C37A 122.6(18) . . ?
C39A C38A H38A 118.7 . . ?
C34A C39A C42A 122.4(18) . . ?
C38A C39A C34A 117.5(17) . . ?
C38A C39A C42A 120.1(18) . . ?
C35A C40A H40D 109.5 . . ?
C35A C40A H40E 109.5 . . ?
C35A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C64 Au3 C64 176.8(6) 2_565 . ?
C64 N7 C65 111.1(10) . . ?
C64 N7 C67 125.3(9) . . ?
C65 N7 C67 123.6(11) . . ?
C64 N8 C66 110.8(10) . . ?
C64 N8 C76 125.8(9) . . ?
C66 N8 C76 123.3(10) . . ?
N7 C64 Au3 124.3(7) . . ?
N8 C64 Au3 131.1(8) . . ?
N8 C64 N7 104.4(8) . . ?
N7 C65 H65 126.7 . . ?
C66 C65 N7 106.6(12) . . ?
C66 C65 H65 126.7 . . ?
N8 C66 H66 126.4 . . ?
C65 C66 N8 107.1(11) . . ?
C65 C66 H66 126.4 . . ?
C68 C67 N7 117.4(11) . . ?
C72 C67 N7 120.4(11) . . ?
C72 C67 C68 122.2(12) . . ?
C67 C68 C73 122.7(13) . . ?
C69 C68 C67 116.3(12) . . ?
C69 C68 C73 121.0(13) . . ?
C68 C69 H69 118.0 . . ?
C70 C69 C68 124.0(13) . . ?
C70 C69 H69 118.0 . . ?
C69 C70 C71 116.9(13) . . ?
C69 C70 C74 122.5(14) . . ?
C71 C70 C74 120.6(14) . . ?
C70 C71 H71 118.8 . . ?
C70 C71 C72 122.4(13) . . ?
C72 C71 H71 118.8 . . ?
C67 C72 C71 118.1(12) . . ?
C67 C72 C75 121.4(13) . . ?
C71 C72 C75 120.5(14) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N8 119.3(11) . . ?
C81 C76 N8 118.3(12) . . ?
C81 C76 C77 122.3(13) . . ?
C76 C77 C78 118.5(13) . . ?
C76 C77 C82 121.3(12) . . ?
C78 C77 C82 120.1(13) . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.7(14) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C83 120.0(17) . . ?
C80 C79 C78 117.6(14) . . ?
C80 C79 C83 122.4(17) . . ?
C79 C80 H80 118.6 . . ?
C79 C80 C81 122.9(15) . . ?
C81 C80 H80 118.6 . . ?
C76 C81 C80 117.1(14) . . ?
C76 C81 C84 122.4(13) . . ?
C80 C81 C84 120.5(14) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C43 Au2 C43 178.2(5) 4 . ?
C43 N5 C44 110.2(9) . . ?
C43 N5 C46 124.6(9) . . ?
C44 N5 C46 125.1(9) . . ?
C43 N6 C45 111.3(10) . . ?
C43 N6 C55 125.6(9) . . ?
C45 N6 C55 122.8(10) . . ?
N5 C43 Au2 124.9(7) . . ?
N6 C43 Au2 130.3(7) . . ?
N6 C43 N5 104.8(8) . . ?
N5 C44 H44 126.5 . . ?
C45 C44 N5 107.0(10) . . ?
C45 C44 H44 126.5 . . ?
N6 C45 H45 126.7 . . ?
C44 C45 N6 106.6(11) . . ?
C44 C45 H45 126.7 . . ?
C47 C46 N5 118.9(11) . . ?
C51 C46 N5 118.6(11) . . ?
C51 C46 C47 122.5(11) . . ?
C46 C47 C48 117.7(11) . . ?
C46 C47 C52 121.1(11) . . ?
C48 C47 C52 121.2(11) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(11) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 118.2(12) . . ?
C48 C49 C53 120.5(12) . . ?
C50 C49 C53 121.3(12) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.4(13) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 C50 117.3(12) . . ?
C46 C51 C54 123.1(13) . . ?
C50 C51 C54 119.6(13) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N6 120.5(11) . . ?
C56 C55 C60 123.0(11) . . ?
C60 C55 N6 116.5(11) . . ?
C55 C56 C57 117.1(11) . . ?
C55 C56 C61 121.6(10) . . ?
C57 C56 C61 121.3(11) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.8(13) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C62 119.8(14) . . ?
C59 C58 C57 118.0(13) . . ?
C59 C58 C62 122.2(13) . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.7(13) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C63 122.6(13) . . ?
C59 C60 C55 117.4(12) . . ?
C59 C60 C63 120.0(13) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F1 P1 F4 89.6(9) . . ?
F2 P1 F1 87.3(10) . . ?
F2 P1 F4 176.4(11) . . ?
F2 P1 F5 85.7(9) . . ?
F3 P1 F1 86.3(9) . . ?
F3 P1 F2 94.1(10) . . ?
F3 P1 F4 87.4(9) . . ?
F3 P1 F5 175.6(11) . . ?
F3 P1 F6 90.4(9) . . ?
F5 P1 F1 89.3(9) . . ?
F5 P1 F4 92.5(10) . . ?
F6 P1 F1 176.6(11) . . ?
F6 P1 F2 92.4(9) . . ?
F6 P1 F4 90.9(10) . . ?
F6 P1 F5 94.1(9) . . ?
F2A P1A F1A 81.0(12) . . ?
F2A P1A F5A 82.3(12) . . ?
F3A P1A F1A 86.6(13) . . ?
F3A P1A F2A 94.4(14) . . ?
F3A P1A F4A 91.6(13) . . ?
F3A P1A F5A 172.1(16) . . ?
F3A P1A F6A 96.1(14) . . ?
F4A P1A F1A 87.7(12) . . ?
F4A P1A F2A 166.9(15) . . ?
F4A P1A F5A 90.2(13) . . ?
F5A P1A F1A 85.8(13) . . ?
F6A P1A F1A 169.9(15) . . ?
F6A P1A F2A 89.0(13) . . ?
F6A P1A F4A 102.0(14) . . ?
F6A P1A F5A 91.1(13) . . ?
F8 P2 F7 80.1(13) . . ?
F8 P2 F10 169.3(15) . . ?
F8 P2 F11 87.4(11) . . ?
F9 P2 F7 85.7(12) . . ?
F9 P2 F8 92.3(13) . . ?
F9 P2 F10 88.9(11) . . ?
F9 P2 F11 166.5(16) . . ?
F10 P2 F7 89.4(12) . . ?
F10 P2 F11 89.0(13) . . ?
F11 P2 F7 80.9(12) . . ?
F12 P2 F7 175.1(17) . . ?
F12 P2 F8 95.0(14) . . ?
F12 P2 F9 94.9(13) . . ?
F12 P2 F10 95.4(14) . . ?
F12 P2 F11 98.7(14) . . ?
F14 P3 F13 82.5(12) . . ?
F14 P3 F16 166.0(15) . . ?
F14 P3 F17 86.5(11) . . ?
F15 P3 F13 85.9(11) . . ?
F15 P3 F14 92.4(13) . . ?
F15 P3 F16 90.3(11) . . ?
F15 P3 F17 170.2(16) . . ?
F16 P3 F13 84.0(12) . . ?
F16 P3 F17 88.5(13) . . ?
F17 P3 F13 84.3(12) . . ?
F18 P3 F13 175.8(17) . . ?
F18 P3 F14 93.9(13) . . ?
F18 P3 F15 92.0(12) . . ?
F18 P3 F16 99.8(14) . . ?
F18 P3 F17 97.8(12) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.5(16) . . . . ?
N1 C4 C5 C6 176.9(10) . . . . ?
N1 C4 C5 C10 -3.7(16) . . . . ?
N1 C4 C9 C8 -177.4(11) . . . . ?
N1 C4 C9 C12 2.7(18) . . . . ?
N2 C13 C14 C15 173.9(12) . . . . ?
N2 C13 C14 C19 -6(2) . . . . ?
N2 C13 C18 C17 -176.2(10) . . . . ?
N2 C13 C18 C21 1.6(17) . . . . ?
N3 C23 C24 N4 4(2) . . . . ?
N3 C25 C26 C27 174.2(12) . . . . ?
N3 C25 C26 C31 -4(2) . . . . ?
N3 C25 C30 C29 -176.2(10) . . . . ?
N3 C25 C30 C33 3.7(17) . . . . ?
N4 C34 C35 C36 179.6(11) . . . . ?
N4 C34 C35 C40 -0.4(11) . . . . ?
N4 C34 C39 C38 -179.6(12) . . . . ?
N4 C34 C39 C42 0.4(13) . . . . ?
N4 C34A C35A C36A -171.4(12) . . . . ?
N4 C34A C35A C40A 8.6(12) . . . . ?
N4 C34A C39A C38A 172.4(11) . . . . ?
N4 C34A C39A C42A -7.6(12) . . . . ?
C1 N1 C2 C3 -1.2(16) . . . . ?
C1 N1 C4 C5 80.4(14) . . . . ?
C1 N1 C4 C9 -100.5(13) . . . . ?
C1 N2 C3 C2 2.0(15) . . . . ?
C1 N2 C13 C14 112.5(13) . . . . ?
C1 N2 C13 C18 -72.5(15) . . . . ?
C2 N1 C1 Au1 176.7(9) . . . . ?
C2 N1 C1 N2 2.4(13) . . . . ?
C2 N1 C4 C5 -96.6(14) . . . . ?
C2 N1 C4 C9 82.5(15) . . . . ?
C3 N2 C1 Au1 -176.3(9) . . . . ?
C3 N2 C1 N1 -2.7(12) . . . . ?
C3 N2 C13 C14 -70.6(16) . . . . ?
C3 N2 C13 C18 104.4(14) . . . . ?
C4 N1 C1 Au1 -0.7(15) . . . . ?
C4 N1 C1 N2 -175.0(10) . . . . ?
C4 N1 C2 C3 176.2(12) . . . . ?
C4 C5 C6 C7 0.7(19) . . . . ?
C5 C4 C9 C8 1.7(17) . . . . ?
C5 C4 C9 C12 -178.2(13) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 C11 179.6(14) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C7 C8 C9 C12 -179.7(14) . . . . ?
C9 C4 C5 C6 -2.2(17) . . . . ?
C9 C4 C5 C10 177.2(11) . . . . ?
C10 C5 C6 C7 -178.7(13) . . . . ?
C11 C7 C8 C9 179.8(14) . . . . ?
C13 N2 C1 Au1 1.0(16) . . . . ?
C13 N2 C1 N1 174.6(11) . . . . ?
C13 N2 C3 C2 -175.4(12) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C13 C18 C17 -1.4(18) . . . . ?
C14 C13 C18 C21 176.4(12) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C20 -179.9(14) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 2.9(18) . . . . ?
C16 C17 C18 C21 -174.9(12) . . . . ?
C18 C13 C14 C15 -1.0(19) . . . . ?
C18 C13 C14 C19 179.2(14) . . . . ?
C19 C14 C15 C16 -178.1(15) . . . . ?
C20 C16 C17 C18 177.3(13) . . . . ?
C22 N3 C23 C24 -1.0(19) . . . . ?
C22 N3 C25 C26 107.3(14) . . . . ?
C22 N3 C25 C30 -76.4(15) . . . . ?
C22 N4 C24 C23 -5.2(19) . . . . ?
C22 N4 C34 C35 -93.7(13) . . . . ?
C22 N4 C34 C39 85.9(16) . . . . ?
C22 N4 C34A C35A -80.7(14) . . . . ?
C22 N4 C34A C39A 107.1(13) . . . . ?
C23 N3 C22 Au1 -177.9(10) . . . . ?
C23 N3 C22 N4 -2.2(14) . . . . ?
C23 N3 C25 C26 -79.0(17) . . . . ?
C23 N3 C25 C30 97.3(15) . . . . ?
C24 N4 C22 Au1 -179.8(10) . . . . ?
C24 N4 C22 N3 4.4(14) . . . . ?
C24 N4 C34 C35 89.1(15) . . . . ?
C24 N4 C34 C39 -91.3(16) . . . . ?
C24 N4 C34A C35A 95.5(17) . . . . ?
C24 N4 C34A C39A -76.7(17) . . . . ?
C25 N3 C22 Au1 -3.5(17) . . . . ?
C25 N3 C22 N4 172.2(11) . . . . ?
C25 N3 C23 C24 -175.6(14) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C25 C30 C29 0.0(17) . . . . ?
C26 C25 C30 C33 179.9(13) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C26 C27 C28 C32 -177.9(14) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C29 C30 C25 3.0(18) . . . . ?
C28 C29 C30 C33 -176.8(13) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
C30 C25 C26 C31 179.5(13) . . . . ?
C31 C26 C27 C28 179.6(15) . . . . ?
C32 C28 C29 C30 175.8(13) . . . . ?
C34 N4 C22 Au1 2.7(18) . . . . ?
C34 N4 C22 N3 -173.1(14) . . . . ?
C34 N4 C24 C23 172.4(16) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C34 C39 C38 0.0(6) . . . . ?
C35 C34 C39 C42 180.0(4) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C35 C36 C37 C41 180.0(4) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C37 C38 C39 C42 180.0(5) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
C39 C34 C35 C40 180.0(4) . . . . ?
C40 C35 C36 C37 -180.0(4) . . . . ?
C41 C37 C38 C39 -180.0(6) . . . . ?
C34A N4 C22 Au1 -2.9(18) . . . . ?
C34A N4 C22 N3 -178.7(13) . . . . ?
C34A N4 C24 C23 178.1(16) . . . . ?
C34A C35A C36A C37A 0.0(3) . . . . ?
C35A C34A C39A C38A 0.0(6) . . . . ?
C35A C34A C39A C42A 180.0(4) . . . . ?
C35A C36A C37A C38A -0.1(6) . . . . ?
C35A C36A C37A C41A 179.9(4) . . . . ?
C36A C37A C38A C39A 0.1(8) . . . . ?
C37A C38A C39A C34A -0.1(8) . . . . ?
C37A C38A C39A C42A 180.0(5) . . . . ?
C39A C34A C35A C36A 0.0(3) . . . . ?
C39A C34A C35A C40A -180.0(4) . . . . ?
C40A C35A C36A C37A 180.0(4) . . . . ?
C41A C37A C38A C39A -179.9(5) . . . . ?
N7 C65 C66 N8 0.1(19) . . . . ?
N7 C67 C68 C69 -176.9(11) . . . . ?
N7 C67 C68 C73 2.8(19) . . . . ?
N7 C67 C72 C71 178.2(11) . . . . ?
N7 C67 C72 C75 -3(2) . . . . ?
N8 C76 C77 C78 175.7(10) . . . . ?
N8 C76 C77 C82 -0.4(17) . . . . ?
N8 C76 C81 C80 -174.2(12) . . . . ?
N8 C76 C81 C84 5(2) . . . . ?
C64 N7 C65 C66 1.2(18) . . . . ?
C64 N7 C67 C68 -89.4(14) . . . . ?
C64 N7 C67 C72 93.1(15) . . . . ?
C64 N8 C66 C65 -1.4(18) . . . . ?
C64 N8 C76 C77 73.9(16) . . . . ?
C64 N8 C76 C81 -109.8(14) . . . . ?
C65 N7 C64 Au3 -177.3(10) . . . . ?
C65 N7 C64 N8 -1.9(14) . . . . ?
C65 N7 C67 C68 89.3(16) . . . . ?
C65 N7 C67 C72 -88.2(16) . . . . ?
C66 N8 C64 Au3 176.9(10) . . . . ?
C66 N8 C64 N7 2.0(14) . . . . ?
C66 N8 C76 C77 -102.5(15) . . . . ?
C66 N8 C76 C81 73.8(17) . . . . ?
C67 N7 C64 Au3 1.5(16) . . . . ?
C67 N7 C64 N8 176.9(11) . . . . ?
C67 N7 C65 C66 -177.7(12) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C68 C67 C72 C71 0.8(19) . . . . ?
C68 C67 C72 C75 179.6(15) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C68 C69 C70 C74 179.1(16) . . . . ?
C69 C70 C71 C72 2(2) . . . . ?
C70 C71 C72 C67 -2(2) . . . . ?
C70 C71 C72 C75 179.1(16) . . . . ?
C72 C67 C68 C69 0.6(19) . . . . ?
C72 C67 C68 C73 -179.7(14) . . . . ?
C73 C68 C69 C70 179.4(16) . . . . ?
C74 C70 C71 C72 -177.6(15) . . . . ?
C76 N8 C64 Au3 0.1(18) . . . . ?
C76 N8 C64 N7 -174.8(11) . . . . ?
C76 N8 C66 C65 175.5(13) . . . . ?
C76 C77 C78 C79 -1.4(18) . . . . ?
C77 C76 C81 C80 2(2) . . . . ?
C77 C76 C81 C84 -178.6(14) . . . . ?
C77 C78 C79 C80 1(2) . . . . ?
C77 C78 C79 C83 -176.0(13) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
C79 C80 C81 C76 -2(2) . . . . ?
C79 C80 C81 C84 178.7(15) . . . . ?
C81 C76 C77 C78 -0.4(18) . . . . ?
C81 C76 C77 C82 -176.5(12) . . . . ?
C82 C77 C78 C79 174.8(12) . . . . ?
C83 C79 C80 C81 177.6(15) . . . . ?
N5 C44 C45 N6 0.9(16) . . . . ?
N5 C46 C47 C48 178.4(9) . . . . ?
N5 C46 C47 C52 -3.3(17) . . . . ?
N5 C46 C51 C50 -177.6(11) . . . . ?
N5 C46 C51 C54 3(2) . . . . ?
N6 C55 C56 C57 174.9(10) . . . . ?
N6 C55 C56 C61 -5.4(17) . . . . ?
N6 C55 C60 C59 -174.0(11) . . . . ?
N6 C55 C60 C63 6.9(19) . . . . ?
C43 N5 C44 C45 0.2(16) . . . . ?
C43 N5 C46 C47 82.4(14) . . . . ?
C43 N5 C46 C51 -100.4(14) . . . . ?
C43 N6 C45 C44 -1.7(16) . . . . ?
C43 N6 C55 C56 82.6(15) . . . . ?
C43 N6 C55 C60 -99.7(13) . . . . ?
C44 N5 C43 Au2 179.9(9) . . . . ?
C44 N5 C43 N6 -1.2(13) . . . . ?
C44 N5 C46 C47 -93.7(15) . . . . ?
C44 N5 C46 C51 83.6(16) . . . . ?
C45 N6 C43 Au2 -179.4(9) . . . . ?
C45 N6 C43 N5 1.8(13) . . . . ?
C45 N6 C55 C56 -103.1(14) . . . . ?
C45 N6 C55 C60 74.6(15) . . . . ?
C46 N5 C43 Au2 3.4(15) . . . . ?
C46 N5 C43 N6 -177.7(11) . . . . ?
C46 N5 C44 C45 176.7(12) . . . . ?
C46 C47 C48 C49 -1.3(17) . . . . ?
C47 C46 C51 C50 0(2) . . . . ?
C47 C46 C51 C54 179.7(15) . . . . ?
C47 C48 C49 C50 0.6(19) . . . . ?
C47 C48 C49 C53 -178.3(12) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C46 0(2) . . . . ?
C49 C50 C51 C54 179.5(15) . . . . ?
C51 C46 C47 C48 1.3(17) . . . . ?
C51 C46 C47 C52 179.6(12) . . . . ?
C52 C47 C48 C49 -179.6(12) . . . . ?
C53 C49 C50 C51 179.1(14) . . . . ?
C55 N6 C43 Au2 -4.6(17) . . . . ?
C55 N6 C43 N5 176.6(10) . . . . ?
C55 N6 C45 C44 -176.7(12) . . . . ?
C55 C56 C57 C58 -0.8(19) . . . . ?
C56 C55 C60 C59 3.7(19) . . . . ?
C56 C55 C60 C63 -175.4(13) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C56 C57 C58 C62 -176.6(13) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C55 -1(2) . . . . ?
C58 C59 C60 C63 178.0(14) . . . . ?
C60 C55 C56 C57 -2.7(18) . . . . ?
C60 C55 C56 C61 177.0(12) . . . . ?
C61 C56 C57 C58 179.4(13) . . . . ?
C62 C58 C59 C60 177.7(14) . . . . ?

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

data_2i_16scl11mo
_database_code_depnum_ccdc_archive 'CCDC 1522837'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C12 H20 Au N4), C24 H20 B'
_chemical_formula_sum            'C36 H40 Au B N4'
_chemical_formula_weight         736.49
_chemical_melting_point          411

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.566(2)
_cell_length_b                   11.987(2)
_cell_length_c                   13.298(3)
_cell_angle_alpha                65.28(3)
_cell_angle_beta                 78.17(3)
_cell_angle_gamma                81.27(3)
_cell_volume                     1634.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16653
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.4260
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  0.05419
_exptl_absorpt_correction_T_min  0.03468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.297
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  84.60   0.80   15.00    --   11.45  57.00 -60.00  127
  2  ω    -13.00  85.40   0.80   15.00    --   11.45  37.00-150.00  123
  3  ω    -17.00  84.60   0.80   15.00    --   11.45  57.00  60.00  127
  4  ω    -61.00  39.00   0.80   15.00    --   11.45 -57.00 -90.00  125
  5  ω    -33.00  49.40   0.80   15.00    --   11.45 -92.00 136.33  103
  6  ω    -25.00  51.00   0.80   15.00    --   11.45 -99.00  30.00   95
  7  ω    -10.00  62.00   0.80   15.00    --   11.45-117.00 -96.79   90
  8  ω    -82.00 -34.00   0.80   15.00    --   -9.96 149.00  86.56   60
  9  ω    -62.00 -14.00   0.80   15.00    --   -9.96 118.00 -95.70   60
 10  ω    -25.00  31.00   0.80   15.00    --   -9.96 -99.00 -60.00   70
 11  ω    -67.00 -19.00   0.80   15.00    --   -9.96 126.00 -54.44   60
 12  ω    -34.00  64.40   0.80   15.00    --   -9.96  37.00 150.00  123
 13  ω    -25.00  51.00   0.80   15.00    --   11.45 -99.00  90.00   95
 14  ω    -38.00  62.00   0.80   15.00    --   -9.96  57.00-120.00  125
 15  ω    -87.00 -39.00   0.80   15.00    --   -9.96 156.00-169.05   60
 16  ω    -85.00 -37.00   0.80   15.00    --   -9.96 153.00-108.81   60
 17  ω    -77.00 -19.40   0.80   15.00    --   11.45   0.00-150.00   72
 18  ω    -77.00  99.00   0.80   15.00    --   11.45   0.00-180.00  220
 19  ω    -65.00  43.00   0.80   15.00    --   11.45 -77.00  90.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261084000
_diffrn_orient_matrix_UB_12      -0.0320857000
_diffrn_orient_matrix_UB_13      -0.0229218000
_diffrn_orient_matrix_UB_21      0.0439802000
_diffrn_orient_matrix_UB_22      -0.0494070000
_diffrn_orient_matrix_UB_23      0.0164387000
_diffrn_orient_matrix_UB_31      -0.0364974000
_diffrn_orient_matrix_UB_32      -0.0282258000
_diffrn_orient_matrix_UB_33      0.0523477000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4545
_reflns_number_total             5941
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.9851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B} of C5, {H51C,H51D} of C51A, {H5AA,H5AB} of C5A
 At 1.5 times of:
  All C(H,H,H) groups, {H51A,H51B} of C51
2. Restrained distances
 Au1-C1 \\sim Au1-C11 \\sim Au1A-C1A \\sim Au1-C11A
 with sigma of 0.02
3. Rigid bond restraints
 C1, N1, C2, C3, N2, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C11, N11, C21, C31, N21, C41, C51, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, N11A, C21A, C31A, N21A, C41A, C51A, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C11A, N11A, C21A, C31A, N21A, C41A, C51A, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim C2 \\sim C3 \\sim N2: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C11 \\sim N11 \\sim C21 \\sim C31 \\sim N21: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C41 \\sim C51 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1A \\sim N1A \\sim C2A \\sim C3A \\sim N2A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1A \\sim C11A \\sim N11A \\sim C21A \\sim C31A \\sim N21A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C41A \\sim C51A \\sim C61A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Same fragment restrains
{Au1A, C1A, N1A, C2A, C3A, N2A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Au1, C1, N1, C2, C3, N2, C4, C5, C6}
{C11A, N11A, C21A, C31A, N21A, C41A, C51A, C61A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11, N11, C21, C31, N21, C41, C51, C61}
6. Others
 Sof(Au1A)=Sof(C1A)=Sof(N1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(N2A)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C11A)=Sof(N11A)=Sof(C21A)=Sof(H21A)=
 Sof(C31A)=Sof(H31A)=Sof(N21A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(Au1)=Sof(C1)=Sof(N1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(N2)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=Sof(C11)=Sof(N11)=Sof(C21)=Sof(H21)=Sof(C31)=Sof(H31)=Sof(N21)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C51(H51A,H51B), C5A(H5AA,H5AB), C51A(H51C,H51D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C21(H21), C31(H31), C2A(H2A), C3A(H3A), C21A(H21A),
 C31A(H31A), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C97(H97),
 C98(H98), C99(H99), C70(H70), C71(H71), C73(H73), C74(H74), C75(H75), C76(H76),
  C77(H77), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
7.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C41(H41A,H41B,H41C), C61(H61A,H61B,H61C),
 C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C41A(H41D,H41E,H41F), C61A(H61D,H61E,
 H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50903(13) 0.18565(17) 0.43161(6) 0.0781(3) Uani 0.504(3) 1 d D . P A 1
C1 C 0.6265(8) 0.1961(9) 0.2935(8) 0.073(3) Uani 0.504(3) 1 d D U P A 1
N1 N 0.6078(13) 0.252(3) 0.1863(10) 0.088(6) Uani 0.504(3) 1 d D U P A 1
C2 C 0.7107(13) 0.2374(13) 0.1185(10) 0.108(4) Uani 0.504(3) 1 d D U P A 1
H2 H 0.7227 0.2666 0.0407 0.129 Uiso 0.504(3) 1 calc R . P A 1
C3 C 0.7903(10) 0.1733(11) 0.1856(9) 0.114(3) Uani 0.504(3) 1 d D U P A 1
H3 H 0.8682 0.1501 0.1624 0.137 Uiso 0.504(3) 1 calc R . P A 1
N2 N 0.7385(6) 0.1477(7) 0.2929(6) 0.093(2) Uani 0.504(3) 1 d D U P A 1
C4 C 0.4957(17) 0.312(3) 0.1497(19) 0.126(8) Uani 0.504(3) 1 d D U P A 1
H4A H 0.4410 0.3189 0.2121 0.189 Uiso 0.504(3) 1 calc GR . P A 1
H4B H 0.4638 0.2642 0.1207 0.189 Uiso 0.504(3) 1 calc GR . P A 1
H4C H 0.5085 0.3928 0.0920 0.189 Uiso 0.504(3) 1 calc GR . P A 1
C5 C 0.7962(13) 0.0834(12) 0.3933(11) 0.142(5) Uani 0.504(3) 1 d D U P A 1
H5A H 0.7350 0.0562 0.4585 0.170 Uiso 0.504(3) 1 calc R . P A 1
H5B H 0.8414 0.0104 0.3881 0.170 Uiso 0.504(3) 1 calc R . P A 1
C6 C 0.8735(9) 0.1536(11) 0.4115(9) 0.108(3) Uani 0.504(3) 1 d D U P A 1
H6A H 0.8304 0.2269 0.4159 0.163 Uiso 0.504(3) 1 calc GR . P A 1
H6B H 0.9383 0.1758 0.3504 0.163 Uiso 0.504(3) 1 calc GR . P A 1
H6C H 0.9036 0.1052 0.4804 0.163 Uiso 0.504(3) 1 calc GR . P A 1
C11 C 0.3890(7) 0.1782(8) 0.5682(6) 0.082(2) Uani 0.504(3) 1 d D U P A 1
N11 N 0.3983(9) 0.1213(9) 0.6754(7) 0.090(2) Uani 0.504(3) 1 d D U P A 1
C21 C 0.2951(10) 0.1404(10) 0.7399(8) 0.122(3) Uani 0.504(3) 1 d D U P A 1
H21 H 0.2797 0.1092 0.8178 0.146 Uiso 0.504(3) 1 calc R . P A 1
C31 C 0.2205(16) 0.2123(15) 0.6699(12) 0.119(5) Uani 0.504(3) 1 d D U P A 1
H31 H 0.1439 0.2422 0.6887 0.142 Uiso 0.504(3) 1 calc R . P A 1
N21 N 0.2821(9) 0.2329(9) 0.5623(7) 0.084(2) Uani 0.504(3) 1 d D U P A 1
C41 C 0.474(2) 0.041(3) 0.742(3) 0.179(12) Uani 0.504(3) 1 d D U P A 1
H41A H 0.5337 0.0843 0.7473 0.268 Uiso 0.504(3) 1 calc GR . P A 1
H41B H 0.5106 -0.0173 0.7100 0.268 Uiso 0.504(3) 1 calc GR . P A 1
H41C H 0.4311 -0.0027 0.8151 0.268 Uiso 0.504(3) 1 calc GR . P A 1
C51 C 0.2259(10) 0.3075(10) 0.4634(10) 0.108(3) Uani 0.504(3) 1 d D U P A 1
H51A H 0.1663 0.3635 0.4843 0.163 Uiso 0.504(3) 1 calc R . P A 1
H51B H 0.2859 0.3578 0.4072 0.163 Uiso 0.504(3) 1 calc R . P A 1
C61 C 0.171(2) 0.255(3) 0.4085(15) 0.135(7) Uani 0.504(3) 1 d D U P A 1
H61A H 0.0987 0.2210 0.4552 0.202 Uiso 0.504(3) 1 calc GR . P A 1
H61B H 0.2233 0.1908 0.3951 0.202 Uiso 0.504(3) 1 calc GR . P A 1
H61C H 0.1527 0.3175 0.3385 0.202 Uiso 0.504(3) 1 calc GR . P A 1
Au1A Au 0.46639(12) 0.23619(13) 0.41324(6) 0.0707(2) Uani 0.496(3) 1 d D . P A
2
C1A C 0.6126(7) 0.2463(8) 0.2961(7) 0.065(3) Uani 0.496(3) 1 d D U P A 2
N1A N 0.6208(11) 0.279(3) 0.1858(9) 0.075(5) Uani 0.496(3) 1 d D U P A 2
C2A C 0.7370(11) 0.2690(13) 0.1367(9) 0.103(5) Uani 0.496(3) 1 d D U P A 2
H2A H 0.7653 0.2905 0.0608 0.123 Uiso 0.496(3) 1 calc R . P A 2
C3A C 0.8002(9) 0.2223(14) 0.2198(9) 0.126(4) Uani 0.496(3) 1 d D U P A 2
H3A H 0.8813 0.2010 0.2138 0.151 Uiso 0.496(3) 1 calc R . P A 2
N2A N 0.7249(7) 0.2117(9) 0.3145(6) 0.098(3) Uani 0.496(3) 1 d D U P A 2
C4A C 0.5214(14) 0.329(2) 0.1254(17) 0.081(3) Uani 0.496(3) 1 d D U P A 2
H4AA H 0.5103 0.4160 0.1046 0.122 Uiso 0.496(3) 1 calc GR . P A 2
H4AB H 0.4512 0.2909 0.1723 0.122 Uiso 0.496(3) 1 calc GR . P A 2
H4AC H 0.5368 0.3119 0.0591 0.122 Uiso 0.496(3) 1 calc GR . P A 2
C5A C 0.7625(12) 0.1600(14) 0.4272(9) 0.142(5) Uani 0.496(3) 1 d D U P A 2
H5AA H 0.7987 0.2236 0.4345 0.170 Uiso 0.496(3) 1 calc R . P A 2
H5AB H 0.6922 0.1399 0.4837 0.170 Uiso 0.496(3) 1 calc R . P A 2
C6A C 0.838(3) 0.061(2) 0.4489(19) 0.345(18) Uani 0.496(3) 1 d D U P A 2
H6AA H 0.8822 0.0550 0.5046 0.517 Uiso 0.496(3) 1 calc GR . P A 2
H6AB H 0.8910 0.0663 0.3815 0.517 Uiso 0.496(3) 1 calc GR . P A 2
H6AC H 0.7945 -0.0114 0.4762 0.517 Uiso 0.496(3) 1 calc GR . P A 2
C11A C 0.3305(9) 0.2157(13) 0.5320(7) 0.085(3) Uani 0.496(3) 1 d D U P A 2
N11A N 0.2103(8) 0.2311(9) 0.5257(8) 0.097(2) Uani 0.496(3) 1 d D U P A 2
C21A C 0.1374(9) 0.1999(10) 0.6253(8) 0.124(3) Uani 0.496(3) 1 d D U P A 2
H21A H 0.0552 0.2020 0.6380 0.148 Uiso 0.496(3) 1 calc R . P A 2
C31A C 0.2095(15) 0.1653(16) 0.7015(12) 0.113(4) Uani 0.496(3) 1 d D U P A 2
H31A H 0.1871 0.1375 0.7788 0.135 Uiso 0.496(3) 1 calc R . P A 2
N21A N 0.3240(8) 0.1788(8) 0.6437(6) 0.0914(19) Uani 0.496(3) 1 d D U P A 2
C41A C 0.157(3) 0.267(4) 0.4351(19) 0.169(11) Uani 0.496(3) 1 d D U P A 2
H41D H 0.1396 0.1960 0.4265 0.254 Uiso 0.496(3) 1 calc GR . P A 2
H41E H 0.2081 0.3159 0.3696 0.254 Uiso 0.496(3) 1 calc GR . P A 2
H41F H 0.0843 0.3153 0.4446 0.254 Uiso 0.496(3) 1 calc GR . P A 2
C51A C 0.4316(12) 0.1503(13) 0.6963(10) 0.111(4) Uani 0.496(3) 1 d D U P A 2
H51C H 0.4849 0.2137 0.6482 0.134 Uiso 0.496(3) 1 calc R . P A 2
H51D H 0.4082 0.1609 0.7662 0.134 Uiso 0.496(3) 1 calc R . P A 2
C61A C 0.502(2) 0.033(2) 0.722(3) 0.140(7) Uani 0.496(3) 1 d D U P A 2
H61D H 0.4554 -0.0268 0.7216 0.210 Uiso 0.496(3) 1 calc GR . P A 2
H61E H 0.5244 0.0062 0.7942 0.210 Uiso 0.496(3) 1 calc GR . P A 2
H61F H 0.5712 0.0430 0.6660 0.210 Uiso 0.496(3) 1 calc GR . P A 2
C90 C 0.4041(2) 0.7122(2) 0.1640(2) 0.0537(6) Uani 1 1 d . . . . .
C91 C 0.4814(3) 0.6053(3) 0.1963(2) 0.0640(7) Uani 1 1 d . . . . .
H91 H 0.4518 0.5331 0.2519 0.077 Uiso 1 1 calc R . . . .
C92 C 0.5997(3) 0.6025(3) 0.1491(3) 0.0703(8) Uani 1 1 d . . . . .
H92 H 0.6474 0.5295 0.1732 0.084 Uiso 1 1 calc R . . . .
C93 C 0.6467(3) 0.7070(3) 0.0671(3) 0.0700(8) Uani 1 1 d . . . . .
H93 H 0.7261 0.7056 0.0354 0.084 Uiso 1 1 calc R . . . .
C94 C 0.5750(3) 0.8135(3) 0.0324(2) 0.0670(8) Uani 1 1 d . . . . .
H94 H 0.6060 0.8850 -0.0232 0.080 Uiso 1 1 calc R . . . .
C95 C 0.4562(2) 0.8155(3) 0.0799(2) 0.0583(6) Uani 1 1 d . . . . .
H95 H 0.4095 0.8890 0.0544 0.070 Uiso 1 1 calc R . . . .
C96 C 0.2070(2) 0.8561(3) 0.1914(2) 0.0580(7) Uani 1 1 d . . . . .
C97 C 0.1663(3) 0.9283(3) 0.0898(3) 0.0766(9) Uani 1 1 d . . . . .
H97 H 0.1701 0.8931 0.0387 0.092 Uiso 1 1 calc R . . . .
C98 C 0.1208(3) 1.0492(4) 0.0612(3) 0.0901(11) Uani 1 1 d . . . . .
H98 H 0.0940 1.0922 -0.0072 0.108 Uiso 1 1 calc R . . . .
C99 C 0.1150(3) 1.1053(4) 0.1314(4) 0.0960(12) Uani 1 1 d . . . . .
H99 H 0.0842 1.1865 0.1124 0.115 Uiso 1 1 calc R . . . .
C70 C 0.1552(4) 1.0406(4) 0.2308(4) 0.1039(12) Uani 1 1 d . . . . .
H70 H 0.1534 1.0786 0.2795 0.125 Uiso 1 1 calc R . . . .
C71 C 0.1991(3) 0.9176(3) 0.2605(3) 0.0814(9) Uani 1 1 d . . . . .
H71 H 0.2241 0.8753 0.3299 0.098 Uiso 1 1 calc R . . . .
C72 C 0.1869(2) 0.6377(3) 0.1834(2) 0.0597(7) Uani 1 1 d . . . . .
C73 C 0.2350(3) 0.5372(3) 0.1578(3) 0.0827(9) Uani 1 1 d . . . . .
H73 H 0.3151 0.5137 0.1604 0.099 Uiso 1 1 calc R . . . .
C74 C 0.1702(5) 0.4705(4) 0.1289(4) 0.1070(13) Uani 1 1 d . . . . .
H74 H 0.2069 0.4040 0.1127 0.128 Uiso 1 1 calc R . . . .
C75 C 0.0523(5) 0.5019(5) 0.1240(3) 0.1063(14) Uani 1 1 d . . . . .
H75 H 0.0078 0.4567 0.1056 0.128 Uiso 1 1 calc R . . . .
C76 C 0.0012(4) 0.6008(5) 0.1465(3) 0.0982(12) Uani 1 1 d . . . . .
H76 H -0.0788 0.6239 0.1426 0.118 Uiso 1 1 calc R . . . .
C77 C 0.0668(3) 0.6676(3) 0.1752(3) 0.0775(9) Uani 1 1 d . . . . .
H77 H 0.0294 0.7349 0.1897 0.093 Uiso 1 1 calc R . . . .
C78 C 0.2554(2) 0.6430(3) 0.3619(2) 0.0579(7) Uani 1 1 d . . . . .
C79 C 0.1485(3) 0.6048(4) 0.4307(3) 0.0906(11) Uani 1 1 d . . . . .
H79 H 0.0816 0.6180 0.3973 0.109 Uiso 1 1 calc R . . . .
C80 C 0.1367(4) 0.5480(4) 0.5466(3) 0.1127(15) Uani 1 1 d . . . . .
H80 H 0.0630 0.5249 0.5889 0.135 Uiso 1 1 calc R . . . .
C81 C 0.2333(4) 0.5258(4) 0.5990(3) 0.0951(11) Uani 1 1 d . . . . .
H81 H 0.2262 0.4859 0.6766 0.114 Uiso 1 1 calc R . . . .
C82 C 0.3392(3) 0.5630(3) 0.5360(3) 0.0841(10) Uani 1 1 d . . . . .
H82 H 0.4054 0.5496 0.5704 0.101 Uiso 1 1 calc R . . . .
C83 C 0.3491(3) 0.6213(3) 0.4198(2) 0.0715(8) Uani 1 1 d . . . . .
H83 H 0.4226 0.6471 0.3787 0.086 Uiso 1 1 calc R . . . .
B1 B 0.2637(3) 0.7133(3) 0.2241(2) 0.0548(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.018(8) . ?
Au1 C11 2.025(7) . ?
C1 N1 1.347(11) . ?
C1 N2 1.337(10) . ?
N1 C2 1.375(12) . ?
N1 C4 1.455(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(14) . ?
C3 H3 0.9300 . ?
C3 N2 1.353(12) . ?
N2 C5 1.474(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.433(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 N11 1.318(10) . ?
C11 N21 1.310(10) . ?
N11 C21 1.369(12) . ?
N11 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C21 C31 1.34(2) . ?
C31 H31 0.9300 . ?
C31 N21 1.398(13) . ?
N21 C51 1.463(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C61 1.43(2) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Au1A C1A 2.031(8) . ?
Au1A C11A 1.950(8) . ?
C1A N1A 1.336(10) . ?
C1A N2A 1.343(9) . ?
N1A C2A 1.381(11) . ?
N1A C4A 1.447(11) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.326(12) . ?
C3A H3A 0.9300 . ?
C3A N2A 1.345(11) . ?
N2A C5A 1.491(10) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.328(14) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C11A N11A 1.389(12) . ?
C11A N21A 1.349(10) . ?
N11A C21A 1.352(10) . ?
N11A C41A 1.35(2) . ?
C21A H21A 0.9300 . ?
C21A C31A 1.34(2) . ?
C31A H31A 0.9300 . ?
C31A N21A 1.383(14) . ?
N21A C51A 1.478(13) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C61A 1.45(2) . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C90 C91 1.405(4) . ?
C90 C95 1.393(4) . ?
C90 B1 1.657(4) . ?
C91 H91 0.9300 . ?
C91 C92 1.385(4) . ?
C92 H92 0.9300 . ?
C92 C93 1.369(5) . ?
C93 H93 0.9300 . ?
C93 C94 1.368(4) . ?
C94 H94 0.9300 . ?
C94 C95 1.391(4) . ?
C95 H95 0.9300 . ?
C96 C97 1.398(4) . ?
C96 C71 1.380(4) . ?
C96 B1 1.645(4) . ?
C97 H97 0.9300 . ?
C97 C98 1.383(5) . ?
C98 H98 0.9300 . ?
C98 C99 1.347(6) . ?
C99 H99 0.9300 . ?
C99 C70 1.359(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.399(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.391(4) . ?
C72 C77 1.395(4) . ?
C72 B1 1.660(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.381(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.366(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.363(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.386(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.391(4) . ?
C78 C83 1.387(4) . ?
C78 B1 1.654(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.386(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.370(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.354(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.393(4) . ?
C83 H83 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C11 178.8(4) . . ?
N1 C1 Au1 127.1(8) . . ?
N2 C1 Au1 125.4(7) . . ?
N2 C1 N1 107.5(8) . . ?
C1 N1 C2 108.3(10) . . ?
C1 N1 C4 125.5(13) . . ?
C2 N1 C4 126.2(12) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 106.9(10) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 N2 108.5(9) . . ?
N2 C3 H3 125.8 . . ?
C1 N2 C3 108.8(7) . . ?
C1 N2 C5 124.8(10) . . ?
C3 N2 C5 126.4(10) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 N2 115.9(10) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N11 C11 Au1 129.8(7) . . ?
N21 C11 Au1 123.3(6) . . ?
N21 C11 N11 106.9(8) . . ?
C11 N11 C21 110.4(9) . . ?
C11 N11 C41 139.4(15) . . ?
C41 N11 C21 109.9(15) . . ?
N11 C21 H21 126.4 . . ?
C31 C21 N11 107.1(9) . . ?
C31 C21 H21 126.4 . . ?
C21 C31 H31 127.3 . . ?
C21 C31 N21 105.4(12) . . ?
N21 C31 H31 127.3 . . ?
C11 N21 C31 110.2(11) . . ?
C11 N21 C51 129.3(8) . . ?
C31 N21 C51 120.5(11) . . ?
N11 C41 H41A 109.5 . . ?
N11 C41 H41B 109.5 . . ?
N11 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N21 C51 H51A 106.6 . . ?
N21 C51 H51B 106.6 . . ?
H51A C51 H51B 106.6 . . ?
C61 C51 N21 122.8(14) . . ?
C61 C51 H51A 106.6 . . ?
C61 C51 H51B 106.6 . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11A Au1A C1A 176.2(4) . . ?
N1A C1A Au1A 129.5(7) . . ?
N1A C1A N2A 103.5(7) . . ?
N2A C1A Au1A 126.8(6) . . ?
C1A N1A C2A 111.1(9) . . ?
C1A N1A C4A 123.9(11) . . ?
C2A N1A C4A 124.8(11) . . ?
N1A C2A H2A 127.0 . . ?
C3A C2A N1A 106.0(9) . . ?
C3A C2A H2A 127.0 . . ?
C2A C3A H3A 126.4 . . ?
C2A C3A N2A 107.1(8) . . ?
N2A C3A H3A 126.4 . . ?
C1A N2A C3A 112.1(7) . . ?
C1A N2A C5A 124.6(8) . . ?
C3A N2A C5A 123.2(8) . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2A C5A H5AA 108.3 . . ?
N2A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C6A C5A N2A 115.7(13) . . ?
C6A C5A H5AA 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N11A C11A Au1A 129.5(6) . . ?
N21A C11A Au1A 131.2(7) . . ?
N21A C11A N11A 99.3(8) . . ?
C21A N11A C11A 115.1(9) . . ?
C41A N11A C11A 129.1(14) . . ?
C41A N11A C21A 115.7(15) . . ?
N11A C21A H21A 127.5 . . ?
C31A C21A N11A 104.9(9) . . ?
C31A C21A H21A 127.6 . . ?
C21A C31A H31A 126.5 . . ?
C21A C31A N21A 107.0(10) . . ?
N21A C31A H31A 126.5 . . ?
C11A N21A C31A 113.6(11) . . ?
C11A N21A C51A 121.6(8) . . ?
C31A N21A C51A 124.8(11) . . ?
N11A C41A H41D 109.5 . . ?
N11A C41A H41E 109.5 . . ?
N11A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N21A C51A H51C 106.6 . . ?
N21A C51A H51D 106.6 . . ?
H51C C51A H51D 106.6 . . ?
C61A C51A N21A 122.7(15) . . ?
C61A C51A H51C 106.6 . . ?
C61A C51A H51D 106.6 . . ?
C51A C61A H61D 109.5 . . ?
C51A C61A H61E 109.5 . . ?
C51A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C91 C90 B1 121.9(2) . . ?
C95 C90 C91 114.3(2) . . ?
C95 C90 B1 123.7(2) . . ?
C90 C91 H91 118.5 . . ?
C92 C91 C90 123.1(3) . . ?
C92 C91 H91 118.5 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.2(3) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.5 . . ?
C94 C93 C92 119.0(3) . . ?
C94 C93 H93 120.5 . . ?
C93 C94 H94 119.8 . . ?
C93 C94 C95 120.4(3) . . ?
C95 C94 H94 119.8 . . ?
C90 C95 H95 118.5 . . ?
C94 C95 C90 122.9(3) . . ?
C94 C95 H95 118.5 . . ?
C97 C96 B1 123.4(3) . . ?
C71 C96 C97 113.6(3) . . ?
C71 C96 B1 122.9(3) . . ?
C96 C97 H97 118.2 . . ?
C98 C97 C96 123.6(3) . . ?
C98 C97 H97 118.2 . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(4) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 120.7 . . ?
C98 C99 C70 118.6(4) . . ?
C70 C99 H99 120.7 . . ?
C99 C70 H70 119.7 . . ?
C99 C70 C71 120.7(4) . . ?
C71 C70 H70 119.7 . . ?
C96 C71 C70 122.9(3) . . ?
C96 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C73 C72 C77 114.2(3) . . ?
C73 C72 B1 123.3(3) . . ?
C77 C72 B1 122.5(3) . . ?
C72 C73 H73 118.2 . . ?
C74 C73 C72 123.6(4) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(4) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.7 . . ?
C76 C75 C74 118.7(4) . . ?
C76 C75 H75 120.7 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.9(4) . . ?
C77 C76 H76 119.6 . . ?
C72 C77 H77 118.7 . . ?
C76 C77 C72 122.5(4) . . ?
C76 C77 H77 118.7 . . ?
C79 C78 B1 121.2(3) . . ?
C83 C78 C79 113.9(3) . . ?
C83 C78 B1 124.9(2) . . ?
C78 C79 H79 118.4 . . ?
C80 C79 C78 123.2(3) . . ?
C80 C79 H79 118.4 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(3) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(3) . . ?
C83 C82 H82 120.0 . . ?
C78 C83 C82 123.6(3) . . ?
C78 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C90 B1 C72 110.2(2) . . ?
C96 B1 C90 109.8(2) . . ?
C96 B1 C72 110.3(2) . . ?
C96 B1 C78 109.1(2) . . ?
C78 B1 C90 109.6(2) . . ?
C78 B1 C72 107.9(2) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N1 C2 -180.0(11) . . . . ?
Au1 C1 N1 C4 -3(4) . . . . ?
Au1 C1 N2 C3 -179.8(7) . . . . ?
Au1 C1 N2 C5 -3.0(14) . . . . ?
Au1 C11 N11 C21 -179.8(8) . . . . ?
Au1 C11 N11 C41 -8(3) . . . . ?
Au1 C11 N21 C31 -179.4(10) . . . . ?
Au1 C11 N21 C51 0.2(16) . . . . ?
C1 N1 C2 C3 0(3) . . . . ?
C1 N2 C5 C6 -101.4(14) . . . . ?
N1 C1 N2 C3 0.1(18) . . . . ?
N1 C1 N2 C5 177.0(16) . . . . ?
N1 C2 C3 N2 0(2) . . . . ?
C2 C3 N2 C1 -0.3(14) . . . . ?
C2 C3 N2 C5 -177.1(11) . . . . ?
C3 N2 C5 C6 74.9(18) . . . . ?
N2 C1 N1 C2 0(2) . . . . ?
N2 C1 N1 C4 177(3) . . . . ?
C4 N1 C2 C3 -177(3) . . . . ?
C11 N11 C21 C31 -0.6(14) . . . . ?
C11 N21 C51 C61 84(2) . . . . ?
N11 C11 N21 C31 1.0(14) . . . . ?
N11 C11 N21 C51 -179.4(10) . . . . ?
N11 C21 C31 N21 1.1(17) . . . . ?
C21 C31 N21 C11 -1.4(17) . . . . ?
C21 C31 N21 C51 179.0(11) . . . . ?
C31 N21 C51 C61 -96.9(18) . . . . ?
N21 C11 N11 C21 -0.3(12) . . . . ?
N21 C11 N11 C41 171(3) . . . . ?
C41 N11 C21 C31 -175(2) . . . . ?
Au1A C1A N1A C2A -177.7(11) . . . . ?
Au1A C1A N1A C4A 7(4) . . . . ?
Au1A C1A N2A C3A 175.6(9) . . . . ?
Au1A C1A N2A C5A -0.8(16) . . . . ?
Au1A C11A N11A C21A 174.8(10) . . . . ?
Au1A C11A N11A C41A -2(3) . . . . ?
Au1A C11A N21A C31A -174.3(12) . . . . ?
Au1A C11A N21A C51A 2.6(17) . . . . ?
C1A N1A C2A C3A 4(3) . . . . ?
C1A N2A C5A C6A 134(2) . . . . ?
N1A C1A N2A C3A 0.0(18) . . . . ?
N1A C1A N2A C5A -176.5(17) . . . . ?
N1A C2A C3A N2A -3(2) . . . . ?
C2A C3A N2A C1A 2.3(17) . . . . ?
C2A C3A N2A C5A 178.7(13) . . . . ?
C3A N2A C5A C6A -42(3) . . . . ?
N2A C1A N1A C2A -2(2) . . . . ?
N2A C1A N1A C4A -177(2) . . . . ?
C4A N1A C2A C3A 179(2) . . . . ?
C11A N11A C21A C31A 1.6(16) . . . . ?
C11A N21A C51A C61A -80.8(19) . . . . ?
N11A C11A N21A C31A 3.6(14) . . . . ?
N11A C11A N21A C51A -179.5(9) . . . . ?
N11A C21A C31A N21A 0.7(16) . . . . ?
C21A C31A N21A C11A -2.9(18) . . . . ?
C21A C31A N21A C51A -179.8(11) . . . . ?
C31A N21A C51A C61A 96(2) . . . . ?
N21A C11A N11A C21A -3.2(13) . . . . ?
N21A C11A N11A C41A -180(2) . . . . ?
C41A N11A C21A C31A 179(2) . . . . ?
C90 C91 C92 C93 0.1(5) . . . . ?
C91 C90 C95 C94 -0.5(4) . . . . ?
C91 C90 B1 C96 165.8(2) . . . . ?
C91 C90 B1 C72 -72.5(3) . . . . ?
C91 C90 B1 C78 46.1(3) . . . . ?
C91 C92 C93 C94 -0.2(5) . . . . ?
C92 C93 C94 C95 0.0(4) . . . . ?
C93 C94 C95 C90 0.4(4) . . . . ?
C95 C90 C91 C92 0.3(4) . . . . ?
C95 C90 B1 C96 -12.9(4) . . . . ?
C95 C90 B1 C72 108.7(3) . . . . ?
C95 C90 B1 C78 -132.7(3) . . . . ?
C96 C97 C98 C99 1.0(5) . . . . ?
C97 C96 C71 C70 -0.4(5) . . . . ?
C97 C96 B1 C90 80.6(3) . . . . ?
C97 C96 B1 C72 -41.0(3) . . . . ?
C97 C96 B1 C78 -159.3(3) . . . . ?
C97 C98 C99 C70 0.2(6) . . . . ?
C98 C99 C70 C71 -1.4(6) . . . . ?
C99 C70 C71 C96 1.6(6) . . . . ?
C71 C96 C97 C98 -0.9(5) . . . . ?
C71 C96 B1 C90 -97.0(3) . . . . ?
C71 C96 B1 C72 141.4(3) . . . . ?
C71 C96 B1 C78 23.1(4) . . . . ?
C72 C73 C74 C75 0.1(6) . . . . ?
C73 C72 C77 C76 1.3(4) . . . . ?
C73 C72 B1 C90 32.3(4) . . . . ?
C73 C72 B1 C96 153.7(3) . . . . ?
C73 C72 B1 C78 -87.3(3) . . . . ?
C73 C74 C75 C76 1.0(6) . . . . ?
C74 C75 C76 C77 -0.8(6) . . . . ?
C75 C76 C77 C72 -0.4(5) . . . . ?
C77 C72 C73 C74 -1.2(5) . . . . ?
C77 C72 B1 C90 -149.8(3) . . . . ?
C77 C72 B1 C96 -28.4(3) . . . . ?
C77 C72 B1 C78 90.6(3) . . . . ?
C78 C79 C80 C81 -0.6(7) . . . . ?
C79 C78 C83 C82 2.0(5) . . . . ?
C79 C78 B1 C90 -164.3(3) . . . . ?
C79 C78 B1 C96 75.4(4) . . . . ?
C79 C78 B1 C72 -44.4(4) . . . . ?
C79 C80 C81 C82 1.7(7) . . . . ?
C80 C81 C82 C83 -0.9(6) . . . . ?
C81 C82 C83 C78 -1.1(6) . . . . ?
C83 C78 C79 C80 -1.2(6) . . . . ?
C83 C78 B1 C90 18.6(4) . . . . ?
C83 C78 B1 C96 -101.7(3) . . . . ?
C83 C78 B1 C72 138.5(3) . . . . ?
B1 C90 C91 C92 -178.6(3) . . . . ?
B1 C90 C95 C94 178.3(3) . . . . ?
B1 C96 C97 C98 -178.7(3) . . . . ?
B1 C96 C71 C70 177.4(3) . . . . ?
B1 C72 C73 C74 176.9(3) . . . . ?
B1 C72 C77 C76 -176.8(3) . . . . ?
B1 C78 C79 C80 -178.6(4) . . . . ?
B1 C78 C83 C82 179.3(3) . . . . ?

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

data_2h_16scl30
_database_code_depnum_ccdc_archive 'CCDC 1522835'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Au N4, B F4'
_chemical_formula_sum            'C12 H20 Au B F4 N4'
_chemical_formula_weight         504.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   10.9646(3)
_cell_length_b                   15.1475(4)
_cell_length_c                   20.6185(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3424.45(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4920
_cell_measurement_theta_min      3.9890
_cell_measurement_theta_max      76.8440
_cell_measurement_temperature    293
_shelx_estimated_absorpt_T_max   0.231
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    8.630
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10494
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2959
_reflns_number_total             3508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.522
_refine_diff_density_min         -3.584
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     1119
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1426P)²+6.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Au1 \\sim C1 \\sim N1 \\sim N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim N3 \\sim C8 \\sim C9 \\sim N4 \\sim C10 \\sim C11 \\sim C12
\\sim Au1A \\sim C1A \\sim N1A \\sim N2A \\sim C2A \\sim C3A \\sim C4A \\sim
C5A \\sim C6A \\sim C7A \\sim N3A \\sim C8A \\sim C9A \\sim N4A \\sim C10A
\\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1A \\sim F1A \\sim F2A \\sim F3A
\\sim F4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Au1, C1, N1, N2, C2, C3, C4, C5, C6, C7, N3, C8, C9, N4, C10, C11, C12, Au1A,
 C1A, N1A, N2A, C2A, C3A, C4A, C5A, C6A, C7A, N3A, C8A, C9A, N4A, C10A, C11A,
 C12A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 B1, F1, F2, F3, F4, B1A, F1A, F2A, F3A, F4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{Au1A, C1A, N1A, N2A, C2A, C3A, C4A, C5A, C6A, C7A, N3A, C8A, C9A, N4A, C10A,
C11A, C12A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Au1, C1, N1, N2, C2, C3, C4, C5, C6, C7, N3, C8, C9, N4, C10, C11, C12}
{B1A, F1A, F2A, F3A, F4A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F2A, F3A, F4A, F1A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F3A, F4A, F1A, F2A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F4A, F1A, F2A, F3A} sigma for 1-2: 0.02, 1-3: 0.04
as
{B1, F1, F2, F3, F4}
5. Others
 Sof(Au1A)=Sof(C1A)=Sof(N1A)=Sof(N2A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(N3A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(N4A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(Au1)=Sof(C1)=Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=Sof(C7)=Sof(N3)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(N4)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(B1A)=Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C4A(H4AA,H4AB), C10A(H10C,H10D)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C5A(H5AA,H5AB,H5AC), C11A(H11D,H11E,H11F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C2A(H2A), C3A(H3A), C8A(H8A), C9A(H9A)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C6A(H6AA,H6AB,H6AC), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5221(2) 0.38447(7) 0.49328(8) 0.0566(4) Uani 0.682(8) 1 d D U P A 1
C1 C 0.6347(10) 0.3819(9) 0.5699(5) 0.0565(19) Uani 0.682(8) 1 d D U P A 1
N1 N 0.6002(10) 0.3896(8) 0.6327(5) 0.0622(18) Uani 0.682(8) 1 d D U P A 1
N2 N 0.7568(9) 0.3699(6) 0.5718(5) 0.0590(18) Uani 0.682(8) 1 d D U P A 1
C2 C 0.7039(12) 0.3841(11) 0.6719(6) 0.068(2) Uani 0.682(8) 1 d D U P A 1
H2 H 0.7050 0.3887 0.7168 0.081 Uiso 0.682(8) 1 calc R . P A 1
C3 C 0.7993(12) 0.3716(10) 0.6349(6) 0.067(2) Uani 0.682(8) 1 d D U P A 1
H3 H 0.8798 0.3652 0.6484 0.080 Uiso 0.682(8) 1 calc R . P A 1
C4 C 0.4780(13) 0.4038(10) 0.6553(8) 0.067(2) Uani 0.682(8) 1 d D U P A 1
H4A H 0.4339 0.4396 0.6241 0.081 Uiso 0.682(8) 1 calc R . P A 1
H4B H 0.4800 0.4354 0.6962 0.081 Uiso 0.682(8) 1 calc R . P A 1
C5 C 0.4142(16) 0.3184(13) 0.6642(10) 0.092(4) Uani 0.682(8) 1 d D U P A 1
H5A H 0.3327 0.3291 0.6793 0.138 Uiso 0.682(8) 1 calc R . P A 1
H5B H 0.4113 0.2876 0.6235 0.138 Uiso 0.682(8) 1 calc R . P A 1
H5C H 0.4573 0.2834 0.6955 0.138 Uiso 0.682(8) 1 calc R . P A 1
C6 C 0.8374(12) 0.3562(8) 0.5175(7) 0.068(3) Uani 0.682(8) 1 d D U P A 1
H6A H 0.8635 0.2957 0.5168 0.102 Uiso 0.682(8) 1 calc GR . P A 1
H6B H 0.9072 0.3940 0.5217 0.102 Uiso 0.682(8) 1 calc GR . P A 1
H6C H 0.7951 0.3696 0.4780 0.102 Uiso 0.682(8) 1 calc GR . P A 1
C7 C 0.4067(11) 0.3825(10) 0.4173(5) 0.0627(19) Uani 0.682(8) 1 d D U P A 1
N3 N 0.4334(11) 0.3696(8) 0.3543(5) 0.070(2) Uani 0.682(8) 1 d D U P A 1
C8 C 0.3310(13) 0.3718(10) 0.3161(6) 0.072(2) Uani 0.682(8) 1 d D U P A 1
H8 H 0.3280 0.3647 0.2713 0.086 Uiso 0.682(8) 1 calc R . P A 1
C9 C 0.2384(14) 0.3859(10) 0.3548(7) 0.073(2) Uani 0.682(8) 1 d D U P A 1
H9 H 0.1568 0.3907 0.3430 0.088 Uiso 0.682(8) 1 calc R . P A 1
N4 N 0.2859(10) 0.3923(7) 0.4170(5) 0.0675(19) Uani 0.682(8) 1 d D U P A 1
C10 C 0.5514(15) 0.3652(12) 0.3295(9) 0.080(3) Uani 0.682(8) 1 d D U P A 1
H10A H 0.5536 0.3883 0.2856 0.096 Uiso 0.682(8) 1 calc R . P A 1
H10B H 0.6069 0.3995 0.3561 0.096 Uiso 0.682(8) 1 calc R . P A 1
C11 C 0.5847(18) 0.2769(15) 0.3299(10) 0.115(5) Uani 0.682(8) 1 d D U P A 1
H11A H 0.6659 0.2709 0.3131 0.172 Uiso 0.682(8) 1 calc R . P A 1
H11B H 0.5821 0.2549 0.3736 0.172 Uiso 0.682(8) 1 calc R . P A 1
H11C H 0.5291 0.2438 0.3034 0.172 Uiso 0.682(8) 1 calc R . P A 1
C12 C 0.2125(13) 0.4040(10) 0.4780(7) 0.079(3) Uani 0.682(8) 1 d D U P A 1
H12A H 0.2421 0.4545 0.5014 0.118 Uiso 0.682(8) 1 calc GR . P A 1
H12B H 0.2203 0.3523 0.5046 0.118 Uiso 0.682(8) 1 calc GR . P A 1
H12C H 0.1283 0.4128 0.4670 0.118 Uiso 0.682(8) 1 calc GR . P A 1
Au1A Au 0.4830(6) 0.38403(19) 0.5043(2) 0.0691(8) Uani 0.318(8) 1 d D U P A 2
C1A C 0.5993(18) 0.383(2) 0.5795(9) 0.061(2) Uani 0.318(8) 1 d D U P A 2
N1A N 0.5671(19) 0.381(2) 0.6427(9) 0.066(2) Uani 0.318(8) 1 d D U P A 2
N2A N 0.7218(18) 0.3888(17) 0.5822(9) 0.065(2) Uani 0.318(8) 1 d D U P A 2
C2A C 0.669(2) 0.381(2) 0.6826(11) 0.066(3) Uani 0.318(8) 1 d D U P A 2
H2A H 0.6690 0.3793 0.7277 0.079 Uiso 0.318(8) 1 calc R . P A 2
C3A C 0.765(2) 0.383(2) 0.6456(11) 0.065(3) Uani 0.318(8) 1 d D U P A 2
H3A H 0.8458 0.3815 0.6588 0.078 Uiso 0.318(8) 1 calc R . P A 2
C4A C 0.445(2) 0.373(2) 0.6667(15) 0.069(3) Uani 0.318(8) 1 d D U P A 2
H4AA H 0.3885 0.4020 0.6374 0.083 Uiso 0.318(8) 1 calc R . P A 2
H4AB H 0.4385 0.4009 0.7090 0.083 Uiso 0.318(8) 1 calc R . P A 2
C5A C 0.419(4) 0.277(2) 0.671(2) 0.094(6) Uani 0.318(8) 1 d D U P A 2
H5AA H 0.3377 0.2689 0.6871 0.141 Uiso 0.318(8) 1 calc R . P A 2
H5AB H 0.4264 0.2512 0.6289 0.141 Uiso 0.318(8) 1 calc R . P A 2
H5AC H 0.4761 0.2501 0.7002 0.141 Uiso 0.318(8) 1 calc R . P A 2
C6A C 0.798(3) 0.403(2) 0.5270(13) 0.080(5) Uani 0.318(8) 1 d D U P A 2
H6AA H 0.8811 0.3908 0.5382 0.120 Uiso 0.318(8) 1 calc GR . P A 2
H6AB H 0.7908 0.4635 0.5133 0.120 Uiso 0.318(8) 1 calc GR . P A 2
H6AC H 0.7727 0.3649 0.4923 0.120 Uiso 0.318(8) 1 calc GR . P A 2
C7A C 0.3702(19) 0.382(2) 0.4279(9) 0.066(3) Uani 0.318(8) 1 d D U P A 2
N3A N 0.4002(18) 0.3891(17) 0.3649(9) 0.071(2) Uani 0.318(8) 1 d D U P A 2
C8A C 0.297(2) 0.387(2) 0.3275(11) 0.071(3) Uani 0.318(8) 1 d D U P A 2
H8A H 0.2924 0.3947 0.2829 0.085 Uiso 0.318(8) 1 calc R . P A 2
C9A C 0.206(2) 0.370(2) 0.3668(11) 0.072(3) Uani 0.318(8) 1 d D U P A 2
H9A H 0.1254 0.3592 0.3545 0.086 Uiso 0.318(8) 1 calc R . P A 2
N4A N 0.2493(18) 0.3729(18) 0.4300(10) 0.070(3) Uani 0.318(8) 1 d D U P A 2
C10A C 0.518(2) 0.408(2) 0.3428(16) 0.075(3) Uani 0.318(8) 1 d D U P A 2
H10C H 0.5133 0.4420 0.3030 0.090 Uiso 0.318(8) 1 calc R . P A 2
H10D H 0.5611 0.4424 0.3749 0.090 Uiso 0.318(8) 1 calc R . P A 2
C11A C 0.578(3) 0.330(2) 0.3317(19) 0.084(5) Uani 0.318(8) 1 d D U P A 2
H11D H 0.6591 0.3421 0.3164 0.126 Uiso 0.318(8) 1 calc R . P A 2
H11E H 0.5826 0.2966 0.3712 0.126 Uiso 0.318(8) 1 calc R . P A 2
H11F H 0.5350 0.2961 0.2996 0.126 Uiso 0.318(8) 1 calc R . P A 2
C12A C 0.172(2) 0.344(2) 0.4885(12) 0.076(5) Uani 0.318(8) 1 d D U P A 2
H12D H 0.1201 0.3921 0.5017 0.115 Uiso 0.318(8) 1 calc GR . P A 2
H12E H 0.2242 0.3277 0.5237 0.115 Uiso 0.318(8) 1 calc GR . P A 2
H12F H 0.1220 0.2945 0.4765 0.115 Uiso 0.318(8) 1 calc GR . P A 2
B1 B 0.9014(12) 0.5037(10) 0.3531(7) 0.086(3) Uani 0.612(9) 1 d D U P B 1
F1 F 0.7849(9) 0.4869(9) 0.3657(7) 0.122(3) Uani 0.612(9) 1 d D U P B 1
F2 F 0.9627(13) 0.4651(11) 0.3030(6) 0.122(4) Uani 0.612(9) 1 d D U P B 1
F3 F 0.9687(12) 0.4864(9) 0.4075(6) 0.096(3) Uani 0.612(9) 1 d D U P B 1
F4 F 0.9061(12) 0.5928(8) 0.3403(7) 0.120(3) Uani 0.612(9) 1 d D U P B 1
B1A B 0.8985(17) 0.4939(13) 0.3483(9) 0.095(3) Uani 0.388(9) 1 d D U P B 2
F4A F 0.9653(17) 0.5361(15) 0.3019(8) 0.110(4) Uani 0.388(9) 1 d D U P B 2
F1A F 0.9119(18) 0.4056(12) 0.3389(10) 0.117(4) Uani 0.388(9) 1 d D U P B 2
F2A F 0.7828(15) 0.5078(14) 0.3306(11) 0.120(4) Uani 0.388(9) 1 d D U P B 2
F3A F 0.941(2) 0.5151(16) 0.4070(9) 0.111(4) Uani 0.388(9) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.005(10) . ?
Au1 C7 2.014(10) . ?
C1 N1 1.355(14) . ?
C1 N2 1.352(14) . ?
N1 C2 1.397(14) . ?
N1 C4 1.435(16) . ?
N2 C3 1.382(13) . ?
N2 C6 1.441(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.308(17) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.48(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.345(15) . ?
C7 N4 1.334(15) . ?
N3 C8 1.372(15) . ?
N3 C10 1.39(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.310(18) . ?
C9 H9 0.9300 . ?
C9 N4 1.387(14) . ?
N4 C12 1.504(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.39(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Au1A C1A 2.009(15) . ?
Au1A C7A 2.003(15) . ?
C1A N1A 1.349(19) . ?
C1A N2A 1.347(19) . ?
N1A C2A 1.389(19) . ?
N1A C4A 1.43(2) . ?
N2A C3A 1.392(18) . ?
N2A C6A 1.43(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.30(2) . ?
C3A H3A 0.9300 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.49(3) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A N3A 1.34(2) . ?
C7A N4A 1.33(2) . ?
N3A C8A 1.37(2) . ?
N3A C10A 1.39(2) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.31(2) . ?
C9A H9A 0.9300 . ?
C9A N4A 1.389(19) . ?
N4A C12A 1.54(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.38(3) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
B1 F1 1.329(12) . ?
B1 F2 1.363(13) . ?
B1 F3 1.369(12) . ?
B1 F4 1.377(13) . ?
B1A F4A 1.365(15) . ?
B1A F1A 1.360(15) . ?
B1A F2A 1.337(14) . ?
B1A F3A 1.338(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C7 177.9(6) . . ?
N1 C1 Au1 125.4(8) . . ?
N2 C1 Au1 129.5(8) . . ?
N2 C1 N1 105.0(9) . . ?
C1 N1 C2 108.7(10) . . ?
C1 N1 C4 125.7(10) . . ?
C2 N1 C4 125.6(11) . . ?
C1 N2 C3 111.1(10) . . ?
C1 N2 C6 127.1(10) . . ?
C3 N2 C6 121.8(10) . . ?
N1 C2 H2 125.6 . . ?
C3 C2 N1 108.8(10) . . ?
C3 C2 H2 125.6 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.4(11) . . ?
C2 C3 H3 126.8 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.5(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 Au1 128.1(9) . . ?
N4 C7 Au1 128.7(9) . . ?
N4 C7 N3 103.2(10) . . ?
C7 N3 C8 111.9(11) . . ?
C7 N3 C10 124.3(12) . . ?
C8 N3 C10 123.4(13) . . ?
N3 C8 H8 126.6 . . ?
C9 C8 N3 106.7(11) . . ?
C9 C8 H8 126.6 . . ?
C8 C9 H9 126.8 . . ?
C8 C9 N4 106.5(12) . . ?
N4 C9 H9 126.8 . . ?
C7 N4 C9 111.7(11) . . ?
C7 N4 C12 122.8(11) . . ?
C9 N4 C12 125.5(11) . . ?
N3 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 N3 106.8(14) . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7A Au1A C1A 178.2(12) . . ?
N1A C1A Au1A 125.4(14) . . ?
N2A C1A Au1A 131.6(15) . . ?
N2A C1A N1A 102.9(14) . . ?
C1A N1A C2A 111.2(16) . . ?
C1A N1A C4A 125.5(19) . . ?
C2A N1A C4A 123.2(19) . . ?
C1A N2A C3A 111.8(16) . . ?
C1A N2A C6A 124.0(18) . . ?
C3A N2A C6A 124.1(19) . . ?
N1A C2A H2A 126.2 . . ?
C3A C2A N1A 107.6(17) . . ?
C3A C2A H2A 126.2 . . ?
N2A C3A H3A 126.9 . . ?
C2A C3A N2A 106.3(17) . . ?
C2A C3A H3A 126.9 . . ?
N1A C4A H4AA 110.5 . . ?
N1A C4A H4AB 110.5 . . ?
N1A C4A C5A 106(2) . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A H4AA 110.5 . . ?
C5A C4A H4AB 110.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N2A C6A H6AA 109.5 . . ?
N2A C6A H6AB 109.5 . . ?
N2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N3A C7A Au1A 127.4(15) . . ?
N4A C7A Au1A 126.1(15) . . ?
N4A C7A N3A 106.5(15) . . ?
C7A N3A C8A 109.8(17) . . ?
C7A N3A C10A 124(2) . . ?
C8A N3A C10A 126(2) . . ?
N3A C8A H8A 126.6 . . ?
C9A C8A N3A 106.8(17) . . ?
C9A C8A H8A 126.6 . . ?
C8A C9A H9A 125.9 . . ?
C8A C9A N4A 108.1(18) . . ?
N4A C9A H9A 125.9 . . ?
C7A N4A C9A 108.4(17) . . ?
C7A N4A C12A 127.3(18) . . ?
C9A N4A C12A 122.4(19) . . ?
N3A C10A H10C 109.9 . . ?
N3A C10A H10D 109.9 . . ?
H10C C10A H10D 108.3 . . ?
C11A C10A N3A 109(2) . . ?
C11A C10A H10C 109.9 . . ?
C11A C10A H10D 109.9 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N4A C12A H12D 109.5 . . ?
N4A C12A H12E 109.5 . . ?
N4A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
F1 B1 F2 122.7(14) . . ?
F1 B1 F3 108.7(12) . . ?
F1 B1 F4 105.1(12) . . ?
F2 B1 F3 105.9(11) . . ?
F2 B1 F4 104.9(12) . . ?
F3 B1 F4 108.9(12) . . ?
F1A B1A F4A 107.7(17) . . ?
F2A B1A F4A 104.2(15) . . ?
F2A B1A F1A 102.7(15) . . ?
F2A B1A F3A 122.8(18) . . ?
F3A B1A F4A 109.5(16) . . ?
F3A B1A F1A 109.1(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F4 0.93 2.44 3.315(19) 155.9 5_766
C4 H4B F2 0.97 2.33 3.250(19) 157.2 8_756
C8 H8 F4 0.93 2.54 3.371(19) 149.2 4_465
C9 H9 F2 0.93 2.54 3.423(19) 157.5 1_455
C10 H10B F1 0.97 2.37 3.24(2) 149.8 .
C12 H12C F3 0.96 2.41 3.289(18) 152.0 1_455
C2A H2A F1A 0.93 2.49 3.36(3) 156.5 8_756
C3A H3A F4A 0.93 2.55 3.38(3) 148.8 5_766
C4A H4AA F2A 0.97 2.41 3.08(3) 125.6 5_666
C9A H9A F1A 0.93 2.47 3.31(3) 151.8 1_455
C10A H10C F4A 0.97 2.25 3.15(4) 154.4 4_465
C12A H12D F3A 0.96 2.44 3.28(3) 144.8 5_666

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N1 C2 179.6(10) . . . . ?
Au1 C1 N1 C4 -2.3(19) . . . . ?
Au1 C1 N2 C3 -179.2(10) . . . . ?
Au1 C1 N2 C6 0.4(19) . . . . ?
Au1 C7 N3 C8 179.4(11) . . . . ?
Au1 C7 N3 C10 -8(2) . . . . ?
Au1 C7 N4 C9 -179.3(11) . . . . ?
Au1 C7 N4 C12 -2(2) . . . . ?
C1 N1 C2 C3 -1.3(17) . . . . ?
C1 N1 C4 C5 87.8(18) . . . . ?
C1 N2 C3 C2 0.4(15) . . . . ?
N1 C1 N2 C3 -1.2(14) . . . . ?
N1 C1 N2 C6 178.4(11) . . . . ?
N1 C2 C3 N2 0.6(16) . . . . ?
N2 C1 N1 C2 1.5(14) . . . . ?
N2 C1 N1 C4 179.6(13) . . . . ?
C2 N1 C4 C5 -94.4(17) . . . . ?
C4 N1 C2 C3 -179.4(14) . . . . ?
C6 N2 C3 C2 -179.3(12) . . . . ?
C7 N3 C8 C9 -0.2(17) . . . . ?
C7 N3 C10 C11 92.0(19) . . . . ?
N3 C7 N4 C9 -0.3(15) . . . . ?
N3 C7 N4 C12 176.9(12) . . . . ?
N3 C8 C9 N4 0.0(16) . . . . ?
C8 N3 C10 C11 -96.0(19) . . . . ?
C8 C9 N4 C7 0.2(17) . . . . ?
C8 C9 N4 C12 -176.9(13) . . . . ?
N4 C7 N3 C8 0.3(16) . . . . ?
N4 C7 N3 C10 173.0(14) . . . . ?
C10 N3 C8 C9 -173.0(15) . . . . ?
Au1A C1A N1A C2A -180(2) . . . . ?
Au1A C1A N1A C4A 5(4) . . . . ?
Au1A C1A N2A C3A -179(2) . . . . ?
Au1A C1A N2A C6A 4(5) . . . . ?
Au1A C7A N3A C8A -179(2) . . . . ?
Au1A C7A N3A C10A -7(5) . . . . ?
Au1A C7A N4A C9A -177(2) . . . . ?
Au1A C7A N4A C12A -12(5) . . . . ?
C1A N1A C2A C3A 0(4) . . . . ?
C1A N1A C4A C5A 88(4) . . . . ?
C1A N2A C3A C2A -5(4) . . . . ?
N1A C1A N2A C3A 5(3) . . . . ?
N1A C1A N2A C6A -172(3) . . . . ?
N1A C2A C3A N2A 3(4) . . . . ?
N2A C1A N1A C2A -3(4) . . . . ?
N2A C1A N1A C4A -179(3) . . . . ?
C2A N1A C4A C5A -87(4) . . . . ?
C4A N1A C2A C3A 176(3) . . . . ?
C6A N2A C3A C2A 172(3) . . . . ?
C7A N3A C8A C9A -6(4) . . . . ?
C7A N3A C10A C11A 92(4) . . . . ?
N3A C7A N4A C9A 2(4) . . . . ?
N3A C7A N4A C12A 167(3) . . . . ?
N3A C8A C9A N4A 7(4) . . . . ?
C8A N3A C10A C11A -97(4) . . . . ?
C8A C9A N4A C7A -6(4) . . . . ?
C8A C9A N4A C12A -171(3) . . . . ?
N4A C7A N3A C8A 2(4) . . . . ?
N4A C7A N3A C10A 174(3) . . . . ?
C10A N3A C8A C9A -177(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c_scl_115
_database_code_depnum_ccdc_archive 'CCDC 1522833'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Au N4, C24 H20 B'
_chemical_formula_sum            'C66 H68 Au B N4'
_chemical_formula_weight         1125.02
_chemical_melting_point          431
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.79038(16)
_cell_length_b                   13.8657(2)
_cell_length_c                   18.2438(3)
_cell_angle_alpha                103.5268(12)
_cell_angle_beta                 93.6234(11)
_cell_angle_gamma                92.6597(11)
_cell_volume                     2888.25(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51375
_cell_measurement_temperature    274
_cell_measurement_theta_max      77.4120
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_temperature      274
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000  -30.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  147.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  144.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -67.0000   67.8891 103

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   31.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   31.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00  143.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega   88.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 18 omega   32.00  167.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -15.0000  150.0000 135

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   92.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -37.0000 -108.6422 52

#__ type_ start__ end____ width___ exp.time_
 22 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 24 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 25 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 26 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 27 omega -122.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
 28 omega   86.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 33 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 44 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 45 omega   61.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000   60.0000 117

#__ type_ start__ end____ width___ exp.time_
 46 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 47 omega -117.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -38.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 48 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 49 omega -117.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 50 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 51 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  162.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000    0.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0534582000
_diffrn_orient_matrix_UB_12      -0.0630910000
_diffrn_orient_matrix_UB_13      0.0496172000
_diffrn_orient_matrix_UB_21      -0.0945325000
_diffrn_orient_matrix_UB_22      0.0733401000
_diffrn_orient_matrix_UB_23      0.0168848000
_diffrn_orient_matrix_UB_31      -0.0735896000
_diffrn_orient_matrix_UB_32      -0.0612520000
_diffrn_orient_matrix_UB_33      -0.0695733000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11376
_reflns_number_total             11809
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+0.7289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C27(H27), C29(H29), C36(H36), C38(H38), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49660(2) 0.24166(2) 0.29165(2) 0.04199(4) Uani 1 1 d . . . . .
N1 N 0.67750(19) 0.41551(16) 0.31994(12) 0.0526(5) Uani 1 1 d . . . . .
N2 N 0.62601(19) 0.35831(15) 0.20268(11) 0.0523(4) Uani 1 1 d . . . . .
N3 N 0.42308(17) 0.05220(14) 0.33405(11) 0.0466(4) Uani 1 1 d . . . . .
N4 N 0.29081(17) 0.09475(15) 0.26462(13) 0.0493(4) Uani 1 1 d . . . . .
C1 C 0.6054(2) 0.34722(16) 0.27240(13) 0.0435(4) Uani 1 1 d . . . . .
C2 C 0.7421(3) 0.4691(2) 0.27956(18) 0.0693(8) Uani 1 1 d . . . . .
H2 H 0.7971 0.5203 0.2997 0.083 Uiso 1 1 calc R . . . .
C3 C 0.7099(3) 0.4330(2) 0.20741(17) 0.0686(7) Uani 1 1 d . . . . .
H3 H 0.7385 0.4541 0.1670 0.082 Uiso 1 1 calc R . . . .
C4 C 0.6847(2) 0.43437(18) 0.40113(13) 0.0497(5) Uani 1 1 d . . . . .
C5 C 0.7422(2) 0.3710(2) 0.43675(16) 0.0548(6) Uani 1 1 d . . . . .
C6 C 0.7482(2) 0.3936(2) 0.51592(16) 0.0604(6) Uani 1 1 d . . . . .
H6 H 0.7857 0.3521 0.5413 0.072 Uiso 1 1 calc R . . . .
C7 C 0.6999(2) 0.4760(2) 0.55734(15) 0.0611(6) Uani 1 1 d . . . . .
C8 C 0.6438(2) 0.5371(2) 0.51932(16) 0.0609(6) Uani 1 1 d . . . . .
H8 H 0.6109 0.5925 0.5469 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6351(2) 0.51801(19) 0.44051(16) 0.0554(5) Uani 1 1 d . . . . .
C10 C 0.8000(3) 0.2829(3) 0.3932(2) 0.0762(8) Uani 1 1 d . . . . .
H10A H 0.8414 0.3024 0.3548 0.114 Uiso 1 1 calc GR . . . .
H10B H 0.7437 0.2307 0.3700 0.114 Uiso 1 1 calc GR . . . .
H10C H 0.8517 0.2597 0.4271 0.114 Uiso 1 1 calc GR . . . .
C11 C 0.7092(3) 0.5001(3) 0.64257(18) 0.0810(9) Uani 1 1 d . . . . .
H11A H 0.7822 0.5334 0.6613 0.122 Uiso 1 1 calc GR . . . .
H11B H 0.7014 0.4397 0.6595 0.122 Uiso 1 1 calc GR . . . .
H11C H 0.6501 0.5425 0.6612 0.122 Uiso 1 1 calc GR . . . .
C12 C 0.5759(3) 0.5878(2) 0.4009(2) 0.0735(8) Uani 1 1 d . . . . .
H12A H 0.5365 0.5504 0.3546 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.6311 0.6345 0.3900 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.5222 0.6229 0.4330 0.110 Uiso 1 1 calc GR . . . .
C13 C 0.5669(3) 0.29975(18) 0.13421(13) 0.0523(5) Uani 1 1 d . . . . .
C14 C 0.4648(3) 0.3306(2) 0.10793(15) 0.0608(6) Uani 1 1 d . . . . .
C15 C 0.4126(3) 0.2727(3) 0.04076(16) 0.0710(8) Uani 1 1 d . . . . .
H15 H 0.3435 0.2909 0.0223 0.085 Uiso 1 1 calc R . . . .
C16 C 0.4597(4) 0.1892(3) 0.00038(16) 0.0752(9) Uani 1 1 d . . . . .
C17 C 0.5598(4) 0.1616(3) 0.02882(18) 0.0798(9) Uani 1 1 d . . . . .
H17 H 0.5908 0.1045 0.0023 0.096 Uiso 1 1 calc R . . . .
C18 C 0.6170(3) 0.2153(2) 0.09568(17) 0.0665(7) Uani 1 1 d . . . . .
C19 C 0.4115(4) 0.4210(3) 0.1507(2) 0.0933(12) Uani 1 1 d . . . . .
H19A H 0.4686 0.4746 0.1672 0.140 Uiso 1 1 calc GR . . . .
H19B H 0.3782 0.4063 0.1939 0.140 Uiso 1 1 calc GR . . . .
H19C H 0.3534 0.4398 0.1184 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.3998(5) 0.1285(4) -0.0732(2) 0.1175(18) Uani 1 1 d . . . . .
H20A H 0.4347 0.1454 -0.1151 0.176 Uiso 1 1 calc GR . . . .
H20B H 0.3209 0.1428 -0.0753 0.176 Uiso 1 1 calc GR . . . .
H20C H 0.4059 0.0590 -0.0758 0.176 Uiso 1 1 calc GR . . . .
C21 C 0.7261(4) 0.1820(4) 0.1265(3) 0.1054(14) Uani 1 1 d . . . . .
H21A H 0.7155 0.1687 0.1750 0.158 Uiso 1 1 calc GR . . . .
H21B H 0.7855 0.2334 0.1317 0.158 Uiso 1 1 calc GR . . . .
H21C H 0.7469 0.1227 0.0924 0.158 Uiso 1 1 calc GR . . . .
C22 C 0.39442(19) 0.12539(16) 0.30042(13) 0.0423(4) Uani 1 1 d . . . . .
C23 C 0.3385(2) -0.02380(19) 0.31792(18) 0.0601(6) Uani 1 1 d . . . . .
H23 H 0.3394 -0.0825 0.3342 0.072 Uiso 1 1 calc R . . . .
C24 C 0.2552(2) 0.0023(2) 0.27470(19) 0.0607(6) Uani 1 1 d . . . . .
H24 H 0.1872 -0.0341 0.2553 0.073 Uiso 1 1 calc R . . . .
C25 C 0.5268(2) 0.05546(17) 0.38107(13) 0.0470(5) Uani 1 1 d . . . . .
C26 C 0.5311(3) 0.10890(19) 0.45587(15) 0.0559(6) Uani 1 1 d . . . . .
C27 C 0.6324(3) 0.1147(2) 0.49927(16) 0.0697(8) Uani 1 1 d . . . . .
H27 H 0.6372 0.1517 0.5491 0.084 Uiso 1 1 calc R . . . .
C28 C 0.7263(3) 0.0682(3) 0.4718(2) 0.0763(9) Uani 1 1 d . . . . .
C29 C 0.7176(3) 0.0131(3) 0.3976(2) 0.0741(8) Uani 1 1 d . . . . .
H29 H 0.7799 -0.0205 0.3788 0.089 Uiso 1 1 calc R . . . .
C30 C 0.6190(2) 0.0064(2) 0.35051(15) 0.0595(6) Uani 1 1 d . . . . .
C31 C 0.4270(4) 0.1572(3) 0.4883(2) 0.0823(10) Uani 1 1 d . . . . .
H31A H 0.3619 0.1107 0.4743 0.123 Uiso 1 1 calc GR . . . .
H31B H 0.4140 0.2147 0.4689 0.123 Uiso 1 1 calc GR . . . .
H31C H 0.4389 0.1768 0.5424 0.123 Uiso 1 1 calc GR . . . .
C32 C 0.8354(4) 0.0766(5) 0.5218(3) 0.1188(18) Uani 1 1 d . . . . .
H32A H 0.8175 0.0795 0.5728 0.178 Uiso 1 1 calc GR . . . .
H32B H 0.8795 0.1359 0.5202 0.178 Uiso 1 1 calc GR . . . .
H32C H 0.8784 0.0198 0.5041 0.178 Uiso 1 1 calc GR . . . .
C33 C 0.6134(3) -0.0494(4) 0.2691(2) 0.0939(12) Uani 1 1 d . . . . .
H33A H 0.5921 -0.0059 0.2374 0.141 Uiso 1 1 calc GR . . . .
H33B H 0.5578 -0.1045 0.2607 0.141 Uiso 1 1 calc GR . . . .
H33C H 0.6866 -0.0736 0.2571 0.141 Uiso 1 1 calc GR . . . .
C34 C 0.2247(2) 0.15187(18) 0.22283(16) 0.0520(5) Uani 1 1 d . . . . .
C35 C 0.2216(3) 0.1263(3) 0.14457(19) 0.0681(7) Uani 1 1 d . . . . .
C36 C 0.1588(3) 0.1829(3) 0.1055(2) 0.0850(10) Uani 1 1 d . . . . .
H36 H 0.1559 0.1674 0.0530 0.102 Uiso 1 1 calc R . . . .
C37 C 0.1003(3) 0.2621(3) 0.1427(3) 0.0842(10) Uani 1 1 d . . . . .
C38 C 0.1038(3) 0.2831(2) 0.2198(2) 0.0784(9) Uani 1 1 d . . . . .
H38 H 0.0637 0.3355 0.2448 0.094 Uiso 1 1 calc R . . . .
C39 C 0.1649(2) 0.2292(2) 0.26244(18) 0.0608(6) Uani 1 1 d . . . . .
C40 C 0.2848(5) 0.0406(4) 0.1026(2) 0.1012(14) Uani 1 1 d . . . . .
H40A H 0.2557 -0.0201 0.1133 0.152 Uiso 1 1 calc GR . . . .
H40B H 0.3644 0.0515 0.1187 0.152 Uiso 1 1 calc GR . . . .
H40C H 0.2744 0.0360 0.0493 0.152 Uiso 1 1 calc GR . . . .
C41 C 0.0348(5) 0.3230(5) 0.0975(4) 0.134(2) Uani 1 1 d . . . . .
H41A H -0.0165 0.2797 0.0598 0.201 Uiso 1 1 calc GR . . . .
H41B H 0.0872 0.3583 0.0734 0.201 Uiso 1 1 calc GR . . . .
H41C H -0.0076 0.3696 0.1307 0.201 Uiso 1 1 calc GR . . . .
C42 C 0.1643(3) 0.2516(3) 0.3466(2) 0.0791(9) Uani 1 1 d . . . . .
H42A H 0.2367 0.2826 0.3691 0.119 Uiso 1 1 calc GR . . . .
H42B H 0.1503 0.1910 0.3623 0.119 Uiso 1 1 calc GR . . . .
H42C H 0.1053 0.2957 0.3625 0.119 Uiso 1 1 calc GR . . . .
C43 C -0.0434(2) 0.8458(2) 0.2334(2) 0.0634(7) Uani 1 1 d . . . . .
C44 C -0.0779(4) 0.8786(3) 0.1691(3) 0.0879(10) Uani 1 1 d . . . . .
H44 H -0.0950 0.8319 0.1236 0.105 Uiso 1 1 calc R . . . .
C45 C -0.0876(4) 0.9787(3) 0.1709(4) 0.1132(17) Uani 1 1 d . . . . .
H45 H -0.1091 0.9977 0.1267 0.136 Uiso 1 1 calc R . . . .
C46 C -0.0657(3) 1.0492(3) 0.2371(4) 0.115(2) Uani 1 1 d . . . . .
H46 H -0.0736 1.1160 0.2384 0.138 Uiso 1 1 calc R . . . .
C47 C -0.0327(3) 1.0205(3) 0.3005(3) 0.1022(16) Uani 1 1 d . . . . .
H47 H -0.0179 1.0679 0.3460 0.123 Uiso 1 1 calc R . . . .
C48 C -0.0205(2) 0.9204(2) 0.2985(2) 0.0758(9) Uani 1 1 d . . . . .
H48 H 0.0041 0.9030 0.3428 0.091 Uiso 1 1 calc R . . . .
C49 C 0.1155(3) 0.7215(2) 0.2072(2) 0.0640(7) Uani 1 1 d . . . . .
C50 C 0.1464(4) 0.7271(3) 0.1346(3) 0.0943(12) Uani 1 1 d . . . . .
H50 H 0.0899 0.7319 0.0979 0.113 Uiso 1 1 calc R . . . .
C51 C 0.2594(5) 0.7257(4) 0.1169(4) 0.126(2) Uani 1 1 d . . . . .
H51 H 0.2773 0.7288 0.0685 0.151 Uiso 1 1 calc R . . . .
C52 C 0.3456(4) 0.7197(3) 0.1705(5) 0.133(3) Uani 1 1 d . . . . .
H52 H 0.4209 0.7178 0.1582 0.159 Uiso 1 1 calc R . . . .
C53 C 0.3191(3) 0.7166(3) 0.2403(4) 0.1043(16) Uani 1 1 d . . . . .
H53 H 0.3769 0.7135 0.2766 0.125 Uiso 1 1 calc R . . . .
C54 C 0.2056(3) 0.7181(2) 0.2597(3) 0.0774(9) Uani 1 1 d . . . . .
H54 H 0.1903 0.7167 0.3089 0.093 Uiso 1 1 calc R . . . .
C55 C -0.1070(3) 0.65632(19) 0.16117(16) 0.0577(6) Uani 1 1 d . . . . .
C56 C -0.0750(3) 0.5760(2) 0.10635(18) 0.0704(8) Uani 1 1 d . . . . .
H56 H 0.0010 0.5610 0.1067 0.085 Uiso 1 1 calc R . . . .
C57 C -0.1530(4) 0.5170(3) 0.05088(19) 0.0873(11) Uani 1 1 d . . . . .
H57 H -0.1281 0.4647 0.0149 0.105 Uiso 1 1 calc R . . . .
C58 C -0.2645(5) 0.5360(3) 0.0496(2) 0.0926(13) Uani 1 1 d . . . . .
H58 H -0.3165 0.4972 0.0129 0.111 Uiso 1 1 calc R . . . .
C59 C -0.2998(4) 0.6133(3) 0.1033(2) 0.0860(10) Uani 1 1 d . . . . .
H59 H -0.3764 0.6267 0.1029 0.103 Uiso 1 1 calc R . . . .
C60 C -0.2235(3) 0.6712(2) 0.1578(2) 0.0718(8) Uani 1 1 d . . . . .
H60 H -0.2504 0.7223 0.1939 0.086 Uiso 1 1 calc R . . . .
C61 C -0.0405(2) 0.6924(2) 0.30569(16) 0.0570(6) Uani 1 1 d . . . . .
C62 C -0.1103(3) 0.7376(3) 0.3606(2) 0.0752(9) Uani 1 1 d . . . . .
H62 H -0.1473 0.7932 0.3543 0.090 Uiso 1 1 calc R . . . .
C63 C -0.1268(4) 0.7015(4) 0.4258(2) 0.0939(13) Uani 1 1 d . . . . .
H63 H -0.1730 0.7345 0.4618 0.113 Uiso 1 1 calc R . . . .
C64 C -0.0765(4) 0.6196(4) 0.4368(2) 0.0953(13) Uani 1 1 d . . . . .
H64 H -0.0869 0.5969 0.4802 0.114 Uiso 1 1 calc R . . . .
C65 C -0.0114(3) 0.5720(3) 0.3838(2) 0.0838(10) Uani 1 1 d . . . . .
H65 H 0.0226 0.5151 0.3902 0.101 Uiso 1 1 calc R . . . .
C66 C 0.0062(2) 0.6066(3) 0.31911(19) 0.0654(7) Uani 1 1 d . . . . .
H66 H 0.0510 0.5710 0.2834 0.079 Uiso 1 1 calc R . . . .
B1 B -0.0193(3) 0.7281(2) 0.22751(18) 0.0543(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.009(2) . ?
Au1 C22 2.010(2) . ?
N1 C1 1.349(3) . ?
N1 C2 1.396(3) . ?
N1 C4 1.439(3) . ?
N2 C1 1.352(3) . ?
N2 C3 1.383(3) . ?
N2 C13 1.438(3) . ?
N3 C22 1.348(3) . ?
N3 C23 1.383(3) . ?
N3 C25 1.441(3) . ?
N4 C22 1.349(3) . ?
N4 C24 1.387(3) . ?
N4 C34 1.443(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.318(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C9 1.389(4) . ?
C5 C6 1.401(4) . ?
C5 C10 1.510(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 C8 1.381(4) . ?
C7 C11 1.508(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(4) . ?
C9 C12 1.507(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.390(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.387(4) . ?
C14 C19 1.501(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 C17 1.366(5) . ?
C16 C20 1.519(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 C21 1.506(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.336(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 C30 1.387(3) . ?
C26 C27 1.379(5) . ?
C26 C31 1.513(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 C29 1.384(5) . ?
C28 C32 1.512(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C30 C33 1.502(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.386(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.386(5) . ?
C35 C40 1.510(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(6) . ?
C37 C38 1.366(6) . ?
C37 C41 1.514(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(4) . ?
C39 C42 1.495(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.399(5) . ?
C43 C48 1.382(5) . ?
C43 B1 1.648(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.350(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.415(5) . ?
C49 C54 1.395(5) . ?
C49 B1 1.656(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.384(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.340(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.405(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.396(4) . ?
C55 C60 1.399(4) . ?
C55 B1 1.645(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.401(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.352(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.374(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.390(4) . ?
C61 C66 1.399(4) . ?
C61 B1 1.645(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.416(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.354(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.343(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.397(4) . ?
C66 H66 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C22 173.34(8) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 125.43(19) . . ?
C2 N1 C4 124.0(2) . . ?
C1 N2 C3 110.5(2) . . ?
C1 N2 C13 123.58(19) . . ?
C3 N2 C13 125.9(2) . . ?
C22 N3 C23 110.3(2) . . ?
C22 N3 C25 123.84(19) . . ?
C23 N3 C25 125.8(2) . . ?
C22 N4 C24 111.2(2) . . ?
C22 N4 C34 124.3(2) . . ?
C24 N4 C34 124.5(2) . . ?
N1 C1 Au1 131.27(17) . . ?
N1 C1 N2 104.69(19) . . ?
N2 C1 Au1 123.89(16) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 119.5(2) . . ?
C5 C4 C9 122.9(2) . . ?
C9 C4 N1 117.6(2) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C10 122.2(3) . . ?
C6 C5 C10 120.6(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C11 121.0(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C11 120.2(3) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.5(2) . . ?
C4 C9 C12 122.2(3) . . ?
C8 C9 C12 120.3(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 119.3(2) . . ?
C14 C13 C18 122.7(3) . . ?
C18 C13 N2 118.0(3) . . ?
C13 C14 C19 122.0(3) . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C19 121.1(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C20 120.4(4) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C20 121.0(4) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.6(3) . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C21 121.6(3) . . ?
C17 C18 C13 116.8(3) . . ?
C17 C18 C21 121.5(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Au1 126.40(17) . . ?
N3 C22 N4 104.84(18) . . ?
N4 C22 Au1 127.99(17) . . ?
N3 C23 H23 126.2 . . ?
C24 C23 N3 107.7(2) . . ?
C24 C23 H23 126.2 . . ?
N4 C24 H24 127.0 . . ?
C23 C24 N4 106.0(2) . . ?
C23 C24 H24 127.0 . . ?
C26 C25 N3 118.5(2) . . ?
C30 C25 N3 119.5(2) . . ?
C30 C25 C26 122.1(3) . . ?
C25 C26 C31 120.6(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 121.6(3) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(3) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C32 120.5(4) . . ?
C29 C28 C32 121.5(4) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 117.3(3) . . ?
C25 C30 C33 121.3(3) . . ?
C29 C30 C33 121.3(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 118.5(2) . . ?
C35 C34 C39 122.6(3) . . ?
C39 C34 N4 118.9(2) . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 C40 121.8(3) . . ?
C36 C35 C40 120.7(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C41 119.8(4) . . ?
C38 C37 C36 118.5(3) . . ?
C38 C37 C41 121.7(4) . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.7(3) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C42 121.6(3) . . ?
C38 C39 C34 116.8(3) . . ?
C38 C39 C42 121.6(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 B1 120.9(3) . . ?
C48 C43 C44 114.7(3) . . ?
C48 C43 B1 124.0(3) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 122.9(4) . . ?
C43 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C50 C49 B1 120.2(3) . . ?
C54 C49 C50 115.6(3) . . ?
C54 C49 B1 124.0(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(5) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(5) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 121.7(4) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 C55 C60 114.6(3) . . ?
C56 C55 B1 124.8(3) . . ?
C60 C55 B1 120.6(2) . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 122.6(4) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(4) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.6(3) . . ?
C59 C60 H60 118.7 . . ?
C62 C61 C66 114.1(3) . . ?
C62 C61 B1 124.9(3) . . ?
C66 C61 B1 120.8(2) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 121.9(4) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.1(4) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 H66 118.5 . . ?
C65 C66 C61 123.0(3) . . ?
C65 C66 H66 118.5 . . ?
C43 B1 C49 103.5(2) . . ?
C55 B1 C43 109.9(2) . . ?
C55 B1 C49 112.6(2) . . ?
C61 B1 C43 113.4(2) . . ?
C61 B1 C49 111.6(2) . . ?
C61 B1 C55 106.0(2) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.3(4) . . . . ?
N1 C4 C5 C6 179.0(2) . . . . ?
N1 C4 C5 C10 1.1(4) . . . . ?
N1 C4 C9 C8 -179.0(2) . . . . ?
N1 C4 C9 C12 -0.2(4) . . . . ?
N2 C13 C14 C15 178.5(2) . . . . ?
N2 C13 C14 C19 -2.7(4) . . . . ?
N2 C13 C18 C17 -178.3(3) . . . . ?
N2 C13 C18 C21 3.6(5) . . . . ?
N3 C23 C24 N4 0.3(3) . . . . ?
N3 C25 C26 C27 -177.4(2) . . . . ?
N3 C25 C26 C31 3.7(4) . . . . ?
N3 C25 C30 C29 178.9(3) . . . . ?
N3 C25 C30 C33 0.6(4) . . . . ?
N4 C34 C35 C36 -179.1(3) . . . . ?
N4 C34 C35 C40 0.3(5) . . . . ?
N4 C34 C39 C38 179.1(2) . . . . ?
N4 C34 C39 C42 -2.4(4) . . . . ?
C1 N1 C2 C3 -0.4(4) . . . . ?
C1 N1 C4 C5 78.7(3) . . . . ?
C1 N1 C4 C9 -102.8(3) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C1 N2 C13 C14 87.2(3) . . . . ?
C1 N2 C13 C18 -94.6(3) . . . . ?
C2 N1 C1 Au1 176.0(2) . . . . ?
C2 N1 C1 N2 0.3(3) . . . . ?
C2 N1 C4 C5 -104.0(3) . . . . ?
C2 N1 C4 C9 74.4(4) . . . . ?
C3 N2 C1 Au1 -176.2(2) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 N2 C13 C14 -92.4(4) . . . . ?
C3 N2 C13 C18 85.8(4) . . . . ?
C4 N1 C1 Au1 -6.4(4) . . . . ?
C4 N1 C1 N2 177.9(2) . . . . ?
C4 N1 C2 C3 -178.0(3) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C4 C9 C8 -0.6(4) . . . . ?
C5 C4 C9 C12 178.1(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C7 C11 -178.8(3) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C7 C8 C9 C12 -178.4(3) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
C9 C4 C5 C10 -177.3(3) . . . . ?
C10 C5 C6 C7 177.4(3) . . . . ?
C11 C7 C8 C9 178.9(3) . . . . ?
C13 N2 C1 Au1 4.1(4) . . . . ?
C13 N2 C1 N1 -179.8(2) . . . . ?
C13 N2 C3 C2 179.5(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
C14 C13 C18 C21 -178.3(3) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C14 C15 C16 C20 -179.6(4) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C16 C17 C18 C21 178.8(4) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C18 C13 C14 C19 179.2(3) . . . . ?
C19 C14 C15 C16 -179.9(4) . . . . ?
C20 C16 C17 C18 179.8(4) . . . . ?
C22 N3 C23 C24 -0.9(3) . . . . ?
C22 N3 C25 C26 80.9(3) . . . . ?
C22 N3 C25 C30 -98.5(3) . . . . ?
C22 N4 C24 C23 0.4(3) . . . . ?
C22 N4 C34 C35 102.6(3) . . . . ?
C22 N4 C34 C39 -78.5(3) . . . . ?
C23 N3 C22 Au1 -169.52(19) . . . . ?
C23 N3 C22 N4 1.1(3) . . . . ?
C23 N3 C25 C26 -97.9(3) . . . . ?
C23 N3 C25 C30 82.7(3) . . . . ?
C24 N4 C22 Au1 169.50(19) . . . . ?
C24 N4 C22 N3 -0.9(3) . . . . ?
C24 N4 C34 C35 -78.9(4) . . . . ?
C24 N4 C34 C39 99.9(3) . . . . ?
C25 N3 C22 Au1 11.6(3) . . . . ?
C25 N3 C22 N4 -177.8(2) . . . . ?
C25 N3 C23 C24 178.0(2) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C25 C30 C29 -0.5(4) . . . . ?
C26 C25 C30 C33 -178.8(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C26 C27 C28 C32 -179.8(4) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C28 C29 C30 C25 -1.5(5) . . . . ?
C28 C29 C30 C33 176.8(4) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C30 C25 C26 C31 -176.9(3) . . . . ?
C31 C26 C27 C28 177.3(3) . . . . ?
C32 C28 C29 C30 -178.5(4) . . . . ?
C34 N4 C22 Au1 -11.9(3) . . . . ?
C34 N4 C22 N3 177.8(2) . . . . ?
C34 N4 C24 C23 -178.3(2) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C35 C34 C39 C38 -2.1(4) . . . . ?
C35 C34 C39 C42 176.4(3) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C35 C36 C37 C41 178.8(4) . . . . ?
C36 C37 C38 C39 0.9(6) . . . . ?
C37 C38 C39 C34 0.6(5) . . . . ?
C37 C38 C39 C42 -177.9(3) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
C39 C34 C35 C40 -178.5(4) . . . . ?
C40 C35 C36 C37 -179.9(4) . . . . ?
C41 C37 C38 C39 -178.9(4) . . . . ?
C43 C44 C45 C46 -1.5(7) . . . . ?
C44 C43 C48 C47 1.1(4) . . . . ?
C44 C43 B1 C49 86.7(4) . . . . ?
C44 C43 B1 C55 -33.8(4) . . . . ?
C44 C43 B1 C61 -152.2(3) . . . . ?
C44 C45 C46 C47 1.2(7) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C43 -1.5(5) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C48 C43 B1 C49 -86.2(3) . . . . ?
C48 C43 B1 C55 153.2(3) . . . . ?
C48 C43 B1 C61 34.9(4) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C50 C49 C54 C53 -2.3(5) . . . . ?
C50 C49 B1 C43 -72.0(4) . . . . ?
C50 C49 B1 C55 46.6(4) . . . . ?
C50 C49 B1 C61 165.7(3) . . . . ?
C50 C51 C52 C53 -0.9(8) . . . . ?
C51 C52 C53 C54 0.8(7) . . . . ?
C52 C53 C54 C49 0.8(6) . . . . ?
C54 C49 C50 C51 2.2(6) . . . . ?
C54 C49 B1 C43 102.8(3) . . . . ?
C54 C49 B1 C55 -138.5(3) . . . . ?
C54 C49 B1 C61 -19.5(4) . . . . ?
C55 C56 C57 C58 -1.0(5) . . . . ?
C56 C55 C60 C59 -2.0(4) . . . . ?
C56 C55 B1 C43 134.2(3) . . . . ?
C56 C55 B1 C49 19.4(4) . . . . ?
C56 C55 B1 C61 -102.9(3) . . . . ?
C56 C57 C58 C59 -0.2(5) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C58 C59 C60 C55 1.1(5) . . . . ?
C60 C55 C56 C57 2.0(4) . . . . ?
C60 C55 B1 C43 -47.8(3) . . . . ?
C60 C55 B1 C49 -162.7(3) . . . . ?
C60 C55 B1 C61 75.0(3) . . . . ?
C61 C62 C63 C64 -1.3(6) . . . . ?
C62 C61 C66 C65 -2.9(4) . . . . ?
C62 C61 B1 C43 23.6(4) . . . . ?
C62 C61 B1 C49 140.0(3) . . . . ?
C62 C61 B1 C55 -97.0(3) . . . . ?
C62 C63 C64 C65 -0.9(6) . . . . ?
C63 C64 C65 C66 1.1(6) . . . . ?
C64 C65 C66 C61 0.9(5) . . . . ?
C66 C61 C62 C63 3.0(5) . . . . ?
C66 C61 B1 C43 -161.2(3) . . . . ?
C66 C61 B1 C49 -44.8(3) . . . . ?
C66 C61 B1 C55 78.2(3) . . . . ?
B1 C43 C44 C45 -173.3(4) . . . . ?
B1 C43 C48 C47 174.5(3) . . . . ?
B1 C49 C50 C51 177.4(4) . . . . ?
B1 C49 C54 C53 -177.3(3) . . . . ?
B1 C55 C56 C57 -179.9(3) . . . . ?
B1 C55 C60 C59 179.8(3) . . . . ?
B1 C61 C62 C63 178.5(3) . . . . ?
B1 C61 C66 C65 -178.6(3) . . . . ?


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

data_2e_16_75-b
_database_code_depnum_ccdc_archive 'CCDC 1522836'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2016-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Au N4, B F4'
_chemical_formula_sum            'C30 H48 Au B F4 N4'
_chemical_formula_weight         748.50
_chemical_absolute_configuration ?
_chemical_melting_point          453

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           'P 4cw 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

_cell_length_a                   13.93691(17)
_cell_length_b                   13.93691(17)
_cell_length_c                   17.2492(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3350.44(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13413
_cell_measurement_temperature    294
_cell_measurement_theta_max      77.3840
_cell_measurement_theta_min      4.0400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.500
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   38.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   19.0000    0.0000 242

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  131.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000    0.0000 148

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  150.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00  109.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000    0.0000 156

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  147.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000 -180.0000 218

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   98.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   98.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  9 omega -122.00   -1.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000 -150.0000 242

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -14.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000    0.0000 202

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 12 omega   86.00  178.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  120.0000 184

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00   86.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   88.00  178.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -180.0000 180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0017604000
_diffrn_orient_matrix_UB_12      -0.1045301000
_diffrn_orient_matrix_UB_13      -0.0289550000
_diffrn_orient_matrix_UB_21      -0.1098013000
_diffrn_orient_matrix_UB_22      -0.0024292000
_diffrn_orient_matrix_UB_23      0.0100486000
_diffrn_orient_matrix_UB_31      -0.0126325000
_diffrn_orient_matrix_UB_32      0.0357981000
_diffrn_orient_matrix_UB_33      -0.0839059000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                3383
_reflns_number_total             3541
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Flack x determined using 1334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     874
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+1.3416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C3
 with sigma of 0.01
 N1-C3 \\sim N1-C3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C3, C4, C5, C6, C7, C8, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11, C12, C13, C14, C15, C16, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.1
as
{C3A, C4A, C5A, C6A, C7A, C8A}
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.1
as
{C11, C12, C13, C14, C15, C16}
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.01
as
{C11A, C12A, C13A, C14A, C15A, C16A}
{B1, F1, F3, F4, F2} sigma for 1-2: 0.02, 1-3: 0.04
{B1, F2, F3, F1, F4} sigma for 1-2: 0.02, 1-3: 0.04
as
{B1, F1, F2, F3, F4}
6. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=
 Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(2)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=FVAR(2)
 Fixed Sof: B1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3A), C11(H11), C11A(H11A)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,
 H16D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23286(3) 0.5000 0.2500 0.0598(2) Uani 1 2 d S T P . .
N1 N 0.0297(6) 0.4274(6) 0.2724(5) 0.073(2) Uani 1 1 d D . . . .
N2 N 0.4358(6) 0.5764(7) 0.2445(7) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.0906(8) 0.5000 0.2500 0.061(2) Uani 1 2 d S T P A .
C2 C -0.0651(7) 0.4563(10) 0.2647(9) 0.090(4) Uani 1 1 d . . . . .
H2 H -0.1189 0.4205 0.2780 0.108 Uiso 1 1 calc R . . . .
C3 C 0.063(2) 0.3336(9) 0.3003(11) 0.081(3) Uani 0.679(19) 1 d D U . A 1
H3 H 0.1311 0.3271 0.2866 0.097 Uiso 0.679(19) 1 calc R . . A 1
C4 C 0.0090(15) 0.2518(10) 0.2629(13) 0.087(3) Uani 0.679(19) 1 d D U . A 1
H4A H 0.0161 0.2551 0.2070 0.104 Uiso 0.679(19) 1 calc R . . A 1
H4B H -0.0587 0.2568 0.2752 0.104 Uiso 0.679(19) 1 calc R . . A 1
C5 C 0.0482(16) 0.1572(11) 0.2925(11) 0.092(3) Uani 0.679(19) 1 d D U . A 1
H5A H 0.0121 0.1046 0.2701 0.111 Uiso 0.679(19) 1 calc R . . A 1
H5B H 0.1147 0.1504 0.2770 0.111 Uiso 0.679(19) 1 calc R . . A 1
C6 C 0.0408(16) 0.1535(13) 0.3798(11) 0.095(4) Uani 0.679(19) 1 d D U . A 1
H6A H 0.0678 0.0936 0.3985 0.114 Uiso 0.679(19) 1 calc R . . A 1
H6B H -0.0262 0.1556 0.3950 0.114 Uiso 0.679(19) 1 calc R . . A 1
C7 C 0.0940(14) 0.2372(11) 0.4161(12) 0.092(3) Uani 0.679(19) 1 d D U . A 1
H7A H 0.0876 0.2341 0.4720 0.110 Uiso 0.679(19) 1 calc R . . A 1
H7B H 0.1617 0.2326 0.4035 0.110 Uiso 0.679(19) 1 calc R . . A 1
C8 C 0.0554(15) 0.3323(12) 0.3875(11) 0.086(3) Uani 0.679(19) 1 d D U . A 1
H8A H -0.0110 0.3398 0.4031 0.104 Uiso 0.679(19) 1 calc R . . A 1
H8B H 0.0923 0.3847 0.4096 0.104 Uiso 0.679(19) 1 calc R . . A 1
C3A C 0.063(4) 0.3325(16) 0.298(2) 0.083(4) Uani 0.321(19) 1 d D U . A 2
H3A H 0.1333 0.3399 0.2986 0.100 Uiso 0.321(19) 1 calc R . . A 2
C4A C 0.047(3) 0.262(2) 0.232(2) 0.086(4) Uani 0.321(19) 1 d D U . A 2
H4AA H 0.0825 0.2833 0.1868 0.103 Uiso 0.321(19) 1 calc R . . A 2
H4AB H -0.0202 0.2606 0.2192 0.103 Uiso 0.321(19) 1 calc R . . A 2
C5A C 0.080(3) 0.162(2) 0.254(2) 0.090(4) Uani 0.321(19) 1 d D U . A 2
H5AA H 0.0519 0.1170 0.2179 0.108 Uiso 0.321(19) 1 calc R . . A 2
H5AB H 0.1492 0.1588 0.2479 0.108 Uiso 0.321(19) 1 calc R . . A 2
C6A C 0.055(4) 0.131(2) 0.335(2) 0.094(4) Uani 0.321(19) 1 d D U . A 2
H6AA H -0.0131 0.1172 0.3377 0.113 Uiso 0.321(19) 1 calc R . . A 2
H6AB H 0.0889 0.0715 0.3467 0.113 Uiso 0.321(19) 1 calc R . . A 2
C7A C 0.079(4) 0.203(2) 0.397(2) 0.092(4) Uani 0.321(19) 1 d D U . A 2
H7AA H 0.1483 0.2070 0.4028 0.110 Uiso 0.321(19) 1 calc R . . A 2
H7AB H 0.0530 0.1816 0.4465 0.110 Uiso 0.321(19) 1 calc R . . A 2
C8A C 0.040(3) 0.302(2) 0.380(2) 0.087(4) Uani 0.321(19) 1 d D U . A 2
H8AA H -0.0287 0.3020 0.3866 0.105 Uiso 0.321(19) 1 calc R . . A 2
H8AB H 0.0676 0.3479 0.4155 0.105 Uiso 0.321(19) 1 calc R . . A 2
C9 C 0.3780(8) 0.5000 0.2500 0.066(2) Uani 1 2 d S T P B .
C10 C 0.5307(8) 0.5467(11) 0.2454(13) 0.113(5) Uani 1 1 d . . . . .
H10 H 0.5844 0.5858 0.2403 0.136 Uiso 1 1 calc R . . . .
C11 C 0.4007(17) 0.6748(12) 0.2382(10) 0.092(3) Uani 0.827(16) 1 d D U . B 1
H11 H 0.3353 0.6756 0.2590 0.110 Uiso 0.827(16) 1 calc R . . B 1
C12 C 0.3948(17) 0.7068(12) 0.1552(10) 0.104(3) Uani 0.827(16) 1 d D U . B 1
H12A H 0.3545 0.6629 0.1261 0.125 Uiso 0.827(16) 1 calc R . . B 1
H12B H 0.4583 0.7062 0.1322 0.125 Uiso 0.827(16) 1 calc R . . B 1
C13 C 0.3534(16) 0.8070(11) 0.1510(12) 0.112(4) Uani 0.827(16) 1 d D U . B 1
H13A H 0.3488 0.8270 0.0972 0.135 Uiso 0.827(16) 1 calc R . . B 1
H13B H 0.2894 0.8074 0.1731 0.135 Uiso 0.827(16) 1 calc R . . B 1
C14 C 0.4171(17) 0.8756(14) 0.1950(10) 0.117(4) Uani 0.827(16) 1 d D U . B 1
H14A H 0.4811 0.8751 0.1730 0.140 Uiso 0.827(16) 1 calc R . . B 1
H14B H 0.3918 0.9402 0.1910 0.140 Uiso 0.827(16) 1 calc R . . B 1
C15 C 0.4212(17) 0.8457(11) 0.2788(9) 0.111(4) Uani 0.827(16) 1 d D U . B 1
H15A H 0.3575 0.8492 0.3014 0.133 Uiso 0.827(16) 1 calc R . . B 1
H15B H 0.4627 0.8891 0.3073 0.133 Uiso 0.827(16) 1 calc R . . B 1
C16 C 0.4590(14) 0.7445(10) 0.2856(10) 0.100(3) Uani 0.827(16) 1 d D U . B 1
H16A H 0.5252 0.7428 0.2681 0.120 Uiso 0.827(16) 1 calc R . . B 1
H16B H 0.4578 0.7249 0.3395 0.120 Uiso 0.827(16) 1 calc R . . B 1
C11A C 0.405(7) 0.678(4) 0.238(4) 0.099(4) Uani 0.173(16) 1 d D U . B 2
H11A H 0.4676 0.7086 0.2419 0.118 Uiso 0.173(16) 1 calc R . . B 2
C12A C 0.373(7) 0.719(5) 0.161(3) 0.104(4) Uani 0.173(16) 1 d D U . B 2
H12C H 0.3049 0.7093 0.1544 0.125 Uiso 0.173(16) 1 calc R . . B 2
H12D H 0.4064 0.6860 0.1194 0.125 Uiso 0.173(16) 1 calc R . . B 2
C13A C 0.396(6) 0.825(5) 0.158(3) 0.110(4) Uani 0.173(16) 1 d D U . B 2
H13C H 0.4651 0.8341 0.1616 0.132 Uiso 0.173(16) 1 calc R . . B 2
H13D H 0.3741 0.8517 0.1098 0.132 Uiso 0.173(16) 1 calc R . . B 2
C14A C 0.348(6) 0.876(3) 0.225(3) 0.113(4) Uani 0.173(16) 1 d D U . B 2
H14C H 0.3652 0.9429 0.2246 0.135 Uiso 0.173(16) 1 calc R . . B 2
H14D H 0.2788 0.8710 0.2194 0.135 Uiso 0.173(16) 1 calc R . . B 2
C15A C 0.377(6) 0.832(4) 0.302(3) 0.106(5) Uani 0.173(16) 1 d D U . B 2
H15C H 0.3427 0.8644 0.3433 0.127 Uiso 0.173(16) 1 calc R . . B 2
H15D H 0.4450 0.8426 0.3098 0.127 Uiso 0.173(16) 1 calc R . . B 2
C16A C 0.356(6) 0.726(4) 0.306(3) 0.102(4) Uani 0.173(16) 1 d D U . B 2
H16C H 0.2877 0.7148 0.3041 0.122 Uiso 0.173(16) 1 calc R . . B 2
H16D H 0.3808 0.6998 0.3542 0.122 Uiso 0.173(16) 1 calc R . . B 2
B1 B 0.2713(15) 0.2767(14) 0.6233(16) 0.098(4) Uani 0.5 1 d D U . C -1
F1 F 0.2268(12) 0.1917(10) 0.623(2) 0.142(7) Uani 0.5 1 d D U . C -1
F2 F 0.3586(13) 0.2689(17) 0.5904(16) 0.136(7) Uani 0.5 1 d D U . C -1
F3 F 0.2165(18) 0.3392(17) 0.5818(17) 0.164(7) Uani 0.5 1 d D U . C -1
F4 F 0.275(2) 0.310(2) 0.6970(16) 0.163(8) Uani 0.5 1 d D U . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.983(11) . ?
Au1 C9 2.022(11) . ?
N1 C1 1.376(10) . ?
N1 C2 1.387(14) . ?
N1 C3 1.469(15) . ?
N1 C3A 1.469(17) . ?
N2 C9 1.339(11) . ?
N2 C10 1.385(16) . ?
N2 C11 1.46(2) . ?
N2 C11A 1.48(5) . ?
C1 N1 1.376(10) 6_565 ?
C2 C2 1.32(3) 6_565 ?
C2 H2 0.9300 . ?
C3 H3 0.9800 . ?
C3 C4 1.512(11) . ?
C3 C8 1.509(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.516(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.518(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.512(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3A H3A 0.9800 . ?
C3A C4A 1.511(11) . ?
C3A C8A 1.509(11) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.512(11) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.511(12) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.508(11) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.511(11) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9 N2 1.339(11) 6_565 ?
C10 C10 1.31(3) 6_565 ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.502(10) . ?
C11 C16 1.507(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.512(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.506(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C11A H11A 0.9800 . ?
C11A C12A 1.509(12) . ?
C11A C16A 1.509(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.512(12) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.512(12) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.508(12) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.508(12) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
B1 F1 1.337(17) . ?
B1 F2 1.347(19) . ?
B1 F3 1.36(2) . ?
B1 F4 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C9 180.0 . . ?
C1 N1 C2 110.3(9) . . ?
C1 N1 C3 123.4(13) . . ?
C1 N1 C3A 123(3) . . ?
C2 N1 C3 126.3(14) . . ?
C2 N1 C3A 126(3) . . ?
C9 N2 C10 109.7(10) . . ?
C9 N2 C11 123.4(11) . . ?
C9 N2 C11A 126(4) . . ?
C10 N2 C11 126.9(13) . . ?
C10 N2 C11A 124(4) . . ?
N1 C1 Au1 128.1(5) . . ?
N1 C1 Au1 128.1(5) 6_565 . ?
N1 C1 N1 103.9(10) . 6_565 ?
N1 C2 H2 126.1 . . ?
C2 C2 N1 107.7(7) 6_565 . ?
C2 C2 H2 126.1 6_565 . ?
N1 C3 H3 108.0 . . ?
N1 C3 C4 111.9(13) . . ?
N1 C3 C8 108.3(13) . . ?
C4 C3 H3 108.0 . . ?
C8 C3 H3 108.0 . . ?
C8 C3 C4 112.4(18) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C5 109.4(14) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 110.0(15) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.6(15) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.4(14) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C3 C8 C7 108.1(14) . . ?
C3 C8 H8A 110.1 . . ?
C3 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N1 C3A H3A 103.1 . . ?
N1 C3A C4A 108(2) . . ?
N1 C3A C8A 118(3) . . ?
C4A C3A H3A 103.1 . . ?
C8A C3A H3A 103.1 . . ?
C8A C3A C4A 119(3) . . ?
C3A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
C3A C4A C5A 112(2) . . ?
H4AA C4A H4AB 108.0 . . ?
C5A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C4A C5A H5AA 108.4 . . ?
C4A C5A H5AB 108.4 . . ?
H5AA C5A H5AB 107.5 . . ?
C6A C5A C4A 115(3) . . ?
C6A C5A H5AA 108.4 . . ?
C6A C5A H5AB 108.4 . . ?
C5A C6A H6AA 108.7 . . ?
C5A C6A H6AB 108.7 . . ?
H6AA C6A H6AB 107.6 . . ?
C7A C6A C5A 114(3) . . ?
C7A C6A H6AA 108.7 . . ?
C7A C6A H6AB 108.7 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C6A C7A C8A 113(3) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C3A C8A C7A 112(3) . . ?
C3A C8A H8AA 109.3 . . ?
C3A C8A H8AB 109.3 . . ?
C7A C8A H8AA 109.3 . . ?
C7A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 107.9 . . ?
N2 C9 Au1 127.1(5) . . ?
N2 C9 Au1 127.1(5) 6_565 . ?
N2 C9 N2 105.9(11) 6_565 . ?
N2 C10 H10 126.3 . . ?
C10 C10 N2 107.3(8) 6_565 . ?
C10 C10 H10 126.3 6_565 . ?
N2 C11 H11 107.2 . . ?
N2 C11 C12 111.7(14) . . ?
N2 C11 C16 112.5(14) . . ?
C12 C11 H11 107.2 . . ?
C12 C11 C16 110.8(14) . . ?
C16 C11 H11 107.2 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 110.0(14) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.7(18) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.3(15) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.2(15) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C11 C16 C15 111.8(13) . . ?
C11 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N2 C11A H11A 98.7 . . ?
N2 C11A C12A 121(4) . . ?
N2 C11A C16A 120(5) . . ?
C12A C11A H11A 98.7 . . ?
C12A C11A C16A 113(2) . . ?
C16A C11A H11A 98.7 . . ?
C11A C12A H12C 109.7 . . ?
C11A C12A H12D 109.7 . . ?
C11A C12A C13A 109.7(19) . . ?
H12C C12A H12D 108.2 . . ?
C13A C12A H12C 109.7 . . ?
C13A C12A H12D 109.7 . . ?
C12A C13A H13C 109.7 . . ?
C12A C13A H13D 109.7 . . ?
H13C C13A H13D 108.2 . . ?
C14A C13A C12A 109.8(19) . . ?
C14A C13A H13C 109.7 . . ?
C14A C13A H13D 109.7 . . ?
C13A C14A H14C 109.4 . . ?
C13A C14A H14D 109.4 . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A C13A 111(2) . . ?
C15A C14A H14C 109.4 . . ?
C15A C14A H14D 109.4 . . ?
C14A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
C14A C15A C16A 112.6(19) . . ?
H15C C15A H15D 107.8 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C11A C16A H16C 110.0 . . ?
C11A C16A H16D 110.0 . . ?
C15A C16A C11A 108.4(18) . . ?
C15A C16A H16C 110.0 . . ?
C15A C16A H16D 110.0 . . ?
H16C C16A H16D 108.4 . . ?
F1 B1 F2 110(2) . . ?
F1 B1 F3 107.6(19) . . ?
F1 B1 F4 109(2) . . ?
F2 B1 F3 110(2) . . ?
F2 B1 F4 113(2) . . ?
F4 B1 F3 107(2) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 178.7(18) . . . . ?
N1 C3 C8 C7 -177.6(15) . . . . ?
N1 C3A C4A C5A -180(4) . . . . ?
N1 C3A C8A C7A 180(4) . . . . ?
N2 C11 C12 C13 177.1(18) . . . . ?
N2 C11 C16 C15 -179.5(15) . . . . ?
N2 C11A C12A C13A -150(8) . . . . ?
N2 C11A C16A C15A 152(7) . . . . ?
C1 N1 C2 C2 2(2) . . . 6_565 ?
C1 N1 C3 C4 -133.9(17) . . . . ?
C1 N1 C3 C8 101.7(19) . . . . ?
C1 N1 C3A C4A -103(4) . . . . ?
C1 N1 C3A C8A 118(4) . . . . ?
C2 N1 C1 Au1 179.1(7) . . . . ?
C2 N1 C1 N1 -0.9(7) . . . 6_565 ?
C2 N1 C3 C4 46(3) . . . . ?
C2 N1 C3 C8 -78(2) . . . . ?
C2 N1 C3A C4A 74(5) . . . . ?
C2 N1 C3A C8A -65(4) . . . . ?
C3 N1 C1 Au1 -0.8(13) . . . . ?
C3 N1 C1 N1 179.2(13) . . . 6_565 ?
C3 N1 C2 C2 -177.7(15) . . . 6_565 ?
C3 C4 C5 C6 57(3) . . . . ?
C4 C3 C8 C7 58(2) . . . . ?
C4 C5 C6 C7 -57(2) . . . . ?
C5 C6 C7 C8 58(2) . . . . ?
C6 C7 C8 C3 -57(2) . . . . ?
C8 C3 C4 C5 -59(2) . . . . ?
C3A N1 C1 Au1 -3.1(19) . . . . ?
C3A N1 C1 N1 176.9(19) . . . 6_565 ?
C3A N1 C2 C2 -175(2) . . . 6_565 ?
C3A C4A C5A C6A 42(5) . . . . ?
C4A C3A C8A C7A 46(6) . . . . ?
C4A C5A C6A C7A -48(5) . . . . ?
C5A C6A C7A C8A 51(5) . . . . ?
C6A C7A C8A C3A -48(5) . . . . ?
C8A C3A C4A C5A -42(6) . . . . ?
C9 N2 C10 C10 -3(3) . . . 6_565 ?
C9 N2 C11 C12 -95.0(18) . . . . ?
C9 N2 C11 C16 139.6(15) . . . . ?
C9 N2 C11A C12A -81(6) . . . . ?
C9 N2 C11A C16A 68(6) . . . . ?
C10 N2 C9 Au1 -179.0(10) . . . . ?
C10 N2 C9 N2 1.0(10) . . . 6_565 ?
C10 N2 C11 C12 85(2) . . . . ?
C10 N2 C11 C16 -41(2) . . . . ?
C10 N2 C11A C12A 99(5) . . . . ?
C10 N2 C11A C16A -112(5) . . . . ?
C11 N2 C9 Au1 0.6(15) . . . . ?
C11 N2 C9 N2 -179.4(15) . . . 6_565 ?
C11 N2 C10 C10 178(2) . . . 6_565 ?
C11 C12 C13 C14 60(3) . . . . ?
C12 C11 C16 C15 55(2) . . . . ?
C12 C13 C14 C15 -61(3) . . . . ?
C13 C14 C15 C16 59(3) . . . . ?
C14 C15 C16 C11 -56(3) . . . . ?
C16 C11 C12 C13 -57(2) . . . . ?
C11A N2 C9 Au1 1(3) . . . . ?
C11A N2 C9 N2 -179(3) . . . 6_565 ?
C11A N2 C10 C10 178(4) . . . 6_565 ?
C11A C12A C13A C14A -57(4) . . . . ?
C12A C11A C16A C15A -57(4) . . . . ?
C12A C13A C14A C15A 56(4) . . . . ?
C13A C14A C15A C16A -56(4) . . . . ?
C14A C15A C16A C11A 55(4) . . . . ?
C16A C11A C12A C13A 59(4) . . . . ?

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

data_2f_16_351zmo
_database_code_depnum_ccdc_archive 'CCDC 1522832'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_audit_creation_date             2016-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Au N4, C24 H20 B, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H74 Au B N6'
_chemical_formula_weight         1063.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.8465(7)
_cell_length_b                   12.1654(3)
_cell_length_c                   24.9606(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.822(5)
_cell_angle_gamma                90
_cell_volume                     5424.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25407
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3780
_cell_measurement_theta_min      3.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_preparation       35-1
_exptl_crystal_recrystallization_method 'acetonitrile and ether'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64111
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   18.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -57.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172    0.0000  -30.0000 176

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   31.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   31.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   17.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   88.0000   55.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   52.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00    6.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -180.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0055040000
_diffrn_orient_matrix_UB_12      0.0195632000
_diffrn_orient_matrix_UB_13      0.0283800000
_diffrn_orient_matrix_UB_21      0.0242577000
_diffrn_orient_matrix_UB_22      0.0415193000
_diffrn_orient_matrix_UB_23      -0.0014654000
_diffrn_orient_matrix_UB_31      -0.0309260000
_diffrn_orient_matrix_UB_32      0.0360031000
_diffrn_orient_matrix_UB_33      -0.0137245000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5138
_reflns_number_total             5519
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+2.9382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0000 0.68541(2) 0.2500 0.03941(6) Uani 1 2 d S T P . .
N1 N 0.14987(12) 0.6449(2) 0.35552(10) 0.0451(5) Uani 1 1 d . . . . .
N2 N 0.16266(12) 0.7416(2) 0.28868(11) 0.0491(6) Uani 1 1 d . . . . .
C1 C 0.11152(14) 0.6889(2) 0.30140(12) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.22464(17) 0.6715(3) 0.37708(15) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.2625 0.6518 0.4139 0.069 Uiso 1 1 calc R . . . .
C3 C 0.23241(16) 0.7308(3) 0.33535(15) 0.0609(8) Uani 1 1 d . . . . .
H3 H 0.2769 0.7596 0.3374 0.073 Uiso 1 1 calc R . . . .
C4 C 0.11558(15) 0.5816(2) 0.38786(12) 0.0490(7) Uani 1 1 d . . . . .
H4 H 0.0682 0.5520 0.3579 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1631(2) 0.4847(3) 0.42039(18) 0.0734(10) Uani 1 1 d . . . . .
H5A H 0.2113 0.5105 0.4497 0.088 Uiso 1 1 calc R . . . .
H5B H 0.1714 0.4379 0.3924 0.088 Uiso 1 1 calc R . . . .
C6 C 0.1248(2) 0.4187(4) 0.4513(2) 0.1018(16) Uani 1 1 d . . . . .
H6A H 0.0791 0.3864 0.4216 0.122 Uiso 1 1 calc R . . . .
H6B H 0.1575 0.3594 0.4740 0.122 Uiso 1 1 calc R . . . .
C7 C 0.1066(3) 0.4902(5) 0.4922(2) 0.116(2) Uani 1 1 d . . . . .
H7A H 0.1527 0.5164 0.5243 0.139 Uiso 1 1 calc R . . . .
H7B H 0.0799 0.4474 0.5096 0.139 Uiso 1 1 calc R . . . .
C8 C 0.0592(3) 0.5875(4) 0.4591(2) 0.1020(15) Uani 1 1 d . . . . .
H8A H 0.0508 0.6346 0.4870 0.122 Uiso 1 1 calc R . . . .
H8B H 0.0109 0.5615 0.4299 0.122 Uiso 1 1 calc R . . . .
C9 C 0.0968(3) 0.6531(3) 0.4281(2) 0.0831(12) Uani 1 1 d . . . . .
H9A H 0.0637 0.7117 0.4050 0.100 Uiso 1 1 calc R . . . .
H9B H 0.1422 0.6864 0.4576 0.100 Uiso 1 1 calc R . . . .
C10 C 0.14570(19) 0.8001(3) 0.23252(16) 0.0603(8) Uani 1 1 d . . . . .
H10 H 0.0911 0.8033 0.2102 0.072 Uiso 1 1 calc R . . . .
C11 C 0.1748(4) 0.7393(4) 0.1953(2) 0.139(3) Uani 1 1 d . . . . .
H11A H 0.1524 0.6667 0.1864 0.166 Uiso 1 1 calc R . . . .
H11B H 0.2286 0.7304 0.2173 0.166 Uiso 1 1 calc R . . . .
C12 C 0.1574(5) 0.8000(4) 0.1370(3) 0.142(3) Uani 1 1 d . . . . .
H12A H 0.1806 0.7614 0.1154 0.170 Uiso 1 1 calc R . . . .
H12B H 0.1037 0.7999 0.1126 0.170 Uiso 1 1 calc R . . . .
C13 C 0.1845(3) 0.9138(4) 0.1476(2) 0.0933(14) Uani 1 1 d . . . . .
H13A H 0.1687 0.9510 0.1096 0.112 Uiso 1 1 calc R . . . .
H13B H 0.2388 0.9136 0.1671 0.112 Uiso 1 1 calc R . . . .
C14 C 0.1564(3) 0.9750(3) 0.1846(2) 0.1008(15) Uani 1 1 d . . . . .
H14A H 0.1027 0.9845 0.1628 0.121 Uiso 1 1 calc R . . . .
H14B H 0.1792 1.0474 0.1933 0.121 Uiso 1 1 calc R . . . .
C15 C 0.1738(3) 0.9154(3) 0.24266(19) 0.0866(12) Uani 1 1 d . . . . .
H15A H 0.2276 0.9149 0.2669 0.104 Uiso 1 1 calc R . . . .
H15B H 0.1511 0.9548 0.2644 0.104 Uiso 1 1 calc R . . . .
C16 C 0.46148(15) 0.7795(2) 0.28324(13) 0.0455(6) Uani 1 1 d . . . . .
C17 C 0.45657(17) 0.7457(3) 0.33502(13) 0.0552(7) Uani 1 1 d . . . . .
H17 H 0.4769 0.6780 0.3513 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4232(2) 0.8076(3) 0.36312(16) 0.0679(10) Uani 1 1 d . . . . .
H18 H 0.4219 0.7817 0.3977 0.082 Uiso 1 1 calc R . . . .
C19 C 0.39183(19) 0.9080(3) 0.33984(18) 0.0709(10) Uani 1 1 d . . . . .
H19 H 0.3695 0.9507 0.3586 0.085 Uiso 1 1 calc R . . . .
C20 C 0.3942(2) 0.9438(3) 0.28858(19) 0.0761(10) Uani 1 1 d . . . . .
H20 H 0.3729 1.0110 0.2722 0.091 Uiso 1 1 calc R . . . .
C21 C 0.42785(18) 0.8808(2) 0.26116(16) 0.0607(8) Uani 1 1 d . . . . .
H21 H 0.4282 0.9071 0.2263 0.073 Uiso 1 1 calc R . . . .
C22 C 0.56492(16) 0.6251(2) 0.30034(12) 0.0482(7) Uani 1 1 d . . . . .
C23 C 0.54896(19) 0.5236(2) 0.31851(13) 0.0589(8) Uani 1 1 d . . . . .
H23 H 0.4999 0.4983 0.3004 0.071 Uiso 1 1 calc R . . . .
C24 C 0.6021(2) 0.4590(3) 0.36180(15) 0.0777(11) Uani 1 1 d . . . . .
H24 H 0.5883 0.3918 0.3719 0.093 Uiso 1 1 calc R . . . .
C25 C 0.6747(3) 0.4933(4) 0.38990(18) 0.0934(13) Uani 1 1 d . . . . .
H25 H 0.7107 0.4505 0.4194 0.112 Uiso 1 1 calc R . . . .
C26 C 0.6934(2) 0.5922(4) 0.37359(19) 0.0986(14) Uani 1 1 d . . . . .
H26 H 0.7427 0.6166 0.3921 0.118 Uiso 1 1 calc R . . . .
C27 C 0.6395(2) 0.6563(3) 0.32983(17) 0.0720(10) Uani 1 1 d . . . . .
H27 H 0.6539 0.7229 0.3198 0.086 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.7018(4) 0.2500 0.0483(11) Uani 1 2 d S T P . .
N3 N 0.4079(5) 0.6026(6) 0.4923(3) 0.200(4) Uani 1 1 d . . . . .
C28 C 0.4119(5) 0.5113(8) 0.5074(3) 0.169(3) Uani 1 1 d . . . . .
C29 C 0.4156(6) 0.3908(6) 0.5236(3) 0.226(5) Uani 1 1 d . . . . .
H29A H 0.3726 0.3534 0.4946 0.339 Uiso 1 1 calc GR . . . .
H29B H 0.4164 0.3836 0.5621 0.339 Uiso 1 1 calc GR . . . .
H29C H 0.4603 0.3590 0.5243 0.339 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.018(3) 2 ?
Au1 C1 2.018(3) . ?
N1 C1 1.340(3) . ?
N1 C2 1.379(4) . ?
N1 C4 1.478(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.373(4) . ?
N2 C10 1.474(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.330(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9800 . ?
C4 C5 1.507(4) . ?
C4 C9 1.493(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.526(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.500(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.488(6) . ?
C10 C15 1.491(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.530(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.468(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.473(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.399(4) . ?
C16 C21 1.396(4) . ?
C16 B1 1.649(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.398(4) . ?
C22 C27 1.388(5) . ?
C22 B1 1.643(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(5) . ?
C27 H27 0.9300 . ?
B1 C16 1.649(4) 2_655 ?
B1 C22 1.643(4) 2_655 ?
N3 C28 1.163(10) . ?
C28 C29 1.514(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 177.59(14) 2 . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C4 124.3(2) . . ?
C2 N1 C4 125.6(2) . . ?
C1 N2 C3 109.8(2) . . ?
C1 N2 C10 124.7(2) . . ?
C3 N2 C10 125.5(2) . . ?
N1 C1 Au1 128.07(19) . . ?
N1 C1 N2 105.8(2) . . ?
N2 C1 Au1 126.10(19) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
N1 C4 H4 106.9 . . ?
N1 C4 C5 111.9(2) . . ?
N1 C4 C9 111.9(3) . . ?
C5 C4 H4 106.9 . . ?
C9 C4 H4 106.9 . . ?
C9 C4 C5 112.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.7(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.0(4) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.1(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.3(4) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C4 C9 C8 111.1(3) . . ?
C4 C9 H9A 109.4 . . ?
C4 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 H10 107.4 . . ?
N2 C10 C11 111.4(3) . . ?
N2 C10 C15 112.3(3) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C15 110.8(3) . . ?
C15 C10 H10 107.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.4(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.8(5) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.3(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.5(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C10 C15 C14 112.0(4) . . ?
C10 C15 H15A 109.2 . . ?
C10 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 B1 122.1(3) . . ?
C21 C16 C17 114.2(3) . . ?
C21 C16 B1 123.7(3) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.5(3) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 118.4 . . ?
C20 C21 C16 123.1(3) . . ?
C20 C21 H21 118.4 . . ?
C23 C22 B1 122.5(3) . . ?
C27 C22 C23 114.1(3) . . ?
C27 C22 B1 123.4(3) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.6(3) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(4) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 122.9(4) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C16 B1 C16 110.1(3) . 2_655 ?
C22 B1 C16 108.77(14) . . ?
C22 B1 C16 108.77(14) 2_655 2_655 ?
C22 B1 C16 109.23(14) 2_655 . ?
C22 B1 C16 109.23(14) . 2_655 ?
C22 B1 C22 110.8(3) 2_655 . ?
N3 C28 C29 176.9(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

