# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_BIPc-HCl
_database_code_depnum_ccdc_archive 'CCDC 2153516'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N3, Cl'
_chemical_formula_sum            'C16 H18 Cl N3'
_chemical_formula_weight         287.78
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.26934(12)
_cell_length_b                   14.15286(15)
_cell_length_c                   12.30478(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.3536(14)
_cell_angle_gamma                90
_cell_volume                     1503.42(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.7440
_cell_measurement_theta_min      4.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.225
_diffrn_reflns_theta_min         4.966
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -16.00   0.20    0.20    --    0.00 -19.00 120.00  215
  2  ω     25.00  87.00   0.20    0.20    --    0.00  38.00 -90.00  310
  3  ω     64.00 183.00   0.20    0.60    --   93.30  77.00 -60.00  595
  4  ω     80.00 158.00   0.20    0.60    --   93.30  30.00  90.00  390
  5  ω     31.00  90.00   0.20    0.60    --   93.30 -45.00 150.00  295
  6  ω    123.00 181.00   0.20    0.60    --   93.30  45.00-180.00  290
  7  ω     94.00 119.00   0.20    0.60    --   93.30  15.00 -60.00  125
  8  ω    -16.00  59.00   0.20    0.20    --    0.00  38.00 120.00  375
  9  ω     68.00 103.00   0.20    0.60    --   93.30 -30.00 120.00  175
 10  ω     82.00 112.00   0.20    0.60    --   93.30  61.00 150.00  150
 11  ω      8.00  34.00   0.20    0.60    --   93.30 -45.00 -60.00  130
 12  ω     39.00  65.00   0.20    0.60    --   93.30 -45.00 -60.00  130
 13  ω     85.00 112.00   0.20    0.60    --   93.30 -45.00 -60.00  135
 14  ω     18.00  70.00   0.20    0.60    --   93.30 -61.00-120.00  260
 15  ω    117.00 176.00   0.20    0.60    --   93.30  61.00 150.00  295
 16  ω     66.00 116.80   0.20    0.60    --   93.30  82.00 150.00  254
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182960000
_diffrn_orient_matrix_UB_12      -0.0633193000
_diffrn_orient_matrix_UB_13      -0.0959762000
_diffrn_orient_matrix_UB_21      -0.1722598000
_diffrn_orient_matrix_UB_22      0.0148887000
_diffrn_orient_matrix_UB_23      -0.0750638000
_diffrn_orient_matrix_UB_31      0.0427625000
_diffrn_orient_matrix_UB_32      0.0873017000
_diffrn_orient_matrix_UB_33      -0.0568282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             2931
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.098
_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)+(0.0533P)²+0.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0974
_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:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
Cl1 Cl 0.42525(3) 0.31444(2) 0.10546(2) 0.02223(12) Uani 1 1 d . . . . .
N2 N 0.70169(13) 0.51853(8) 0.37802(10) 0.0244(3) Uani 1 1 d . . . . .
N9 N 0.64175(13) 0.37809(8) 0.42229(10) 0.0246(3) Uani 1 1 d . . . . .
N16 N 0.84774(15) 0.23932(9) 0.39051(11) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.66043(16) 0.43111(10) 0.33895(12) 0.0251(3) Uani 1 1 d . . . . .
H1 H 0.646650 0.410114 0.264213 0.030 Uiso 1 1 calc R U . . .
C3 C 0.71009(15) 0.52283(10) 0.49360(12) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.73996(17) 0.59798(10) 0.57182(13) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.762068 0.658317 0.552270 0.033 Uiso 1 1 calc R U . . .
C5 C 0.73479(17) 0.57757(12) 0.68038(13) 0.0313(3) Uani 1 1 d . . . . .
H5 H 0.752727 0.625775 0.735096 0.038 Uiso 1 1 calc R U . . .
C6 C 0.70317(17) 0.48599(12) 0.71034(13) 0.0309(3) Uani 1 1 d . . . . .
H6 H 0.703929 0.475119 0.785086 0.037 Uiso 1 1 calc R U . . .
C7 C 0.67097(16) 0.41153(11) 0.63206(13) 0.0281(3) Uani 1 1 d . . . . .
H7 H 0.648645 0.351191 0.651446 0.034 Uiso 1 1 calc R U . . .
C8 C 0.67416(15) 0.43285(10) 0.52212(12) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.60475(16) 0.27703(10) 0.41069(13) 0.0260(3) Uani 1 1 d . . . . .
H10A H 0.541738 0.262609 0.330285 0.031 Uiso 1 1 calc R U . . .
H10B H 0.546082 0.260630 0.459129 0.031 Uiso 1 1 calc R U . . .
C11 C 0.75234(16) 0.22002(10) 0.44753(13) 0.0271(3) Uani 1 1 d . . . . .
C12 C 0.78540(18) 0.15360(12) 0.53504(15) 0.0375(4) Uani 1 1 d . . . . .
H12 H 0.715526 0.141320 0.571633 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9253(2) 0.10531(14) 0.56754(19) 0.0477(5) Uani 1 1 d . . . . .
H13 H 0.950513 0.060033 0.626303 0.057 Uiso 1 1 calc R U . . .
C14 C 1.02570(19) 0.12538(12) 0.51164(17) 0.0417(4) Uani 1 1 d . . . . .
H14 H 1.120929 0.094994 0.532578 0.050 Uiso 1 1 calc R U . . .
C15 C 0.98148(19) 0.19178(11) 0.42369(16) 0.0357(4) Uani 1 1 d . . . . .
H15 H 1.048879 0.204298 0.385004 0.043 Uiso 1 1 calc R U . . .
C17 C 0.73870(17) 0.59790(10) 0.31361(13) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.693588 0.655765 0.331421 0.034 Uiso 1 1 calc R U . . .
C18 C 0.66767(19) 0.58098(12) 0.18334(13) 0.0338(3) Uani 1 1 d . . . . .
H18A H 0.717335 0.527890 0.163138 0.051 Uiso 1 1 calc R U . . .
H18B H 0.681588 0.636099 0.142753 0.051 Uiso 1 1 calc R U . . .
H18C H 0.559051 0.568216 0.161528 0.051 Uiso 1 1 calc R U . . .
C19 C 0.91400(19) 0.61032(12) 0.35699(15) 0.0360(4) Uani 1 1 d . . . . .
H19A H 0.954194 0.616086 0.440458 0.054 Uiso 1 1 calc R U . . .
H19B H 0.938468 0.666295 0.323119 0.054 Uiso 1 1 calc R U . . .
H19C H 0.959715 0.556403 0.334714 0.054 Uiso 1 1 calc R U . . .


_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
N2 C1 1.3319(19) . ?
N2 C3 1.3970(18) . ?
N2 C17 1.4851(18) . ?
N9 C1 1.3320(18) . ?
N9 C8 1.3896(18) . ?
N9 C10 1.4656(18) . ?
N16 C11 1.3420(19) . ?
N16 C15 1.337(2) . ?
C1 H1 0.9300 . ?
C3 C4 1.393(2) . ?
C3 C8 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(2) . ?
C11 C12 1.377(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.514(2) . ?
C17 C19 1.525(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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 N2 C3 108.07(12) . . ?
C1 N2 C17 126.99(12) . . ?
C3 N2 C17 124.90(12) . . ?
C1 N9 C8 108.63(12) . . ?
C1 N9 C10 124.49(12) . . ?
C8 N9 C10 126.73(12) . . ?
C15 N16 C11 116.88(14) . . ?
N2 C1 H1 124.9 . . ?
N9 C1 N2 110.26(12) . . ?
N9 C1 H1 124.9 . . ?
C4 C3 N2 131.30(13) . . ?
C4 C3 C8 121.97(13) . . ?
C8 C3 N2 106.67(12) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 C3 116.06(14) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.91(14) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.09(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 122.1 . . ?
C6 C7 C8 115.72(14) . . ?
C8 C7 H7 122.1 . . ?
N9 C8 C3 106.36(12) . . ?
N9 C8 C7 131.42(14) . . ?
C3 C8 C7 122.19(13) . . ?
N9 C10 H10A 109.7 . . ?
N9 C10 H10B 109.7 . . ?
N9 C10 C11 109.77(11) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N16 C11 C10 115.60(13) . . ?
N16 C11 C12 123.11(14) . . ?
C12 C11 C10 121.28(13) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.66(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.05(17) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.18(16) . . ?
C15 C14 H14 120.9 . . ?
N16 C15 C14 124.09(16) . . ?
N16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N2 C17 H17 108.2 . . ?
N2 C17 C18 110.46(12) . . ?
N2 C17 C19 108.92(12) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 112.71(13) . . ?
C19 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N2 C3 C4 C5 178.07(14) . . . . ?
N2 C3 C8 N9 -1.40(14) . . . . ?
N2 C3 C8 C7 -179.76(12) . . . . ?
N9 C10 C11 N16 -56.43(16) . . . . ?
N9 C10 C11 C12 122.89(15) . . . . ?
N16 C11 C12 C13 1.2(3) . . . . ?
C1 N2 C3 C4 -176.25(14) . . . . ?
C1 N2 C3 C8 0.97(15) . . . . ?
C1 N2 C17 C18 21.47(19) . . . . ?
C1 N2 C17 C19 -102.82(16) . . . . ?
C1 N9 C8 C3 1.35(15) . . . . ?
C1 N9 C8 C7 179.51(14) . . . . ?
C1 N9 C10 C11 88.76(16) . . . . ?
C3 N2 C1 N9 -0.13(15) . . . . ?
C3 N2 C17 C18 -160.97(13) . . . . ?
C3 N2 C17 C19 74.74(16) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C3 C8 N9 176.14(12) . . . . ?
C4 C3 C8 C7 -2.2(2) . . . . ?
C4 C5 C6 C7 -1.9(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 N9 -176.82(14) . . . . ?
C6 C7 C8 C3 1.1(2) . . . . ?
C8 N9 C1 N2 -0.77(16) . . . . ?
C8 N9 C10 C11 -86.19(16) . . . . ?
C8 C3 C4 C5 1.2(2) . . . . ?
C10 N9 C1 N2 -176.50(12) . . . . ?
C10 N9 C8 C3 176.96(12) . . . . ?
C10 N9 C8 C7 -4.9(2) . . . . ?
C10 C11 C12 C13 -178.09(16) . . . . ?
C11 N16 C15 C14 0.0(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 N16 1.2(3) . . . . ?
C15 N16 C11 C10 178.12(13) . . . . ?
C15 N16 C11 C12 -1.2(2) . . . . ?
C17 N2 C1 N9 177.77(12) . . . . ?
C17 N2 C3 C4 5.8(2) . . . . ?
C17 N2 C3 C8 -176.98(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.436
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_BIPc2-HCl
_database_code_depnum_ccdc_archive 'CCDC 2153517'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N4, Cl, H2 O'
_chemical_formula_sum            'C19 H19 Cl N4 O'
_chemical_formula_weight         354.83
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3991(2)
_cell_length_b                   9.82400(10)
_cell_length_c                   13.8269(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9170(10)
_cell_angle_gamma                90
_cell_volume                     1750.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.6740
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         4.070
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50    0.50    --    0.00  38.00-180.00   52
  2  ω    -88.00  10.00   0.50    0.50    --    0.00 -57.00   0.00  196
  3  ω    -24.00  26.00   0.50    0.50    --    0.00 -57.00 120.00  100
  4  ω    -68.00 -35.00   0.50    0.50    --    0.00 -57.00 120.00   66
  5  ω    152.00 178.00   0.50    0.50    --   95.70  61.00-180.00   52
  6  ω      6.00  36.00   0.50    0.50    --   95.70 -45.00-150.00   60
  7  ω     46.00 129.00   0.50    0.50    --   95.70 -77.00-180.00  166
  8  ω    106.00 144.00   0.50    0.50    --   95.70  61.00-180.00   76
  9  ω      7.00 117.00   0.50    0.50    --   95.70 -61.00  30.00  220
 10  ω     87.00 120.00   0.50    0.50    --   95.70 -45.00-150.00   66
 11  ω     61.00 174.00   0.50    0.50    --   95.70  77.00 -30.00  226
 12  ω     72.00 122.00   0.50    0.50    --   95.70 -61.00-180.00  100
 13  ω     71.00 149.00   0.50    0.50    --   95.70 -15.00 150.00  156
 14  ω     26.00  51.00   0.50    0.50    --   95.70 -15.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1078647000
_diffrn_orient_matrix_UB_12      0.0346863000
_diffrn_orient_matrix_UB_13      -0.0125115000
_diffrn_orient_matrix_UB_21      -0.0400151000
_diffrn_orient_matrix_UB_22      0.1410598000
_diffrn_orient_matrix_UB_23      -0.0419176000
_diffrn_orient_matrix_UB_31      0.0323356000
_diffrn_orient_matrix_UB_32      0.0591928000
_diffrn_orient_matrix_UB_33      0.1073051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3247
_reflns_number_total             3359
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.037
_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)+(0.0550P)²+1.1710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O1(H1A,H1B)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.83447(3) 0.47685(4) 0.83138(3) 0.02819(13) Uani 1 1 d . . . . .
O1 O 0.69725(11) 0.22008(15) 0.82932(10) 0.0384(3) Uani 1 1 d G . . . .
H1A H 0.695556 0.158729 0.785549 0.058 Uiso 1 1 d G U . . .
H1B H 0.743768 0.278159 0.827685 0.058 Uiso 1 1 d G U . . .
N2 N 0.53582(10) 0.58288(13) 0.71397(9) 0.0205(3) Uani 1 1 d . . . . .
N9 N 0.47893(10) 0.38707(13) 0.64662(10) 0.0235(3) Uani 1 1 d . . . . .
N16 N 0.35989(11) 0.22515(14) 0.74344(10) 0.0253(3) Uani 1 1 d . . . . .
N23 N 0.53943(11) 0.64624(14) 0.93419(10) 0.0276(3) Uani 1 1 d . . . . .
C1 C 0.54589(12) 0.44853(17) 0.72298(12) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.593090 0.403894 0.775316 0.028 Uiso 1 1 calc R U . . .
C3 C 0.45721(11) 0.61136(16) 0.62667(11) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.41773(12) 0.73383(16) 0.58161(11) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.442920 0.817483 0.609276 0.027 Uiso 1 1 calc R U . . .
C5 C 0.33870(13) 0.72383(18) 0.49314(12) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.309777 0.803138 0.460512 0.033 Uiso 1 1 calc R U . . .
C6 C 0.30096(13) 0.59764(19) 0.45126(12) 0.0292(4) Uani 1 1 d . . . . .
H6 H 0.247576 0.595728 0.391824 0.035 Uiso 1 1 calc R U . . .
C7 C 0.34078(13) 0.47609(18) 0.49575(13) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.315805 0.392396 0.467979 0.032 Uiso 1 1 calc R U . . .
C8 C 0.42040(12) 0.48614(16) 0.58448(12) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.46814(14) 0.24006(17) 0.62946(14) 0.0298(4) Uani 1 1 d . . . . .
H10A H 0.530495 0.195104 0.668928 0.036 Uiso 1 1 calc R U . . .
H10B H 0.461554 0.221439 0.559086 0.036 Uiso 1 1 calc R U . . .
C11 C 0.37541(12) 0.18152(15) 0.65697(11) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.31494(13) 0.08394(17) 0.59618(12) 0.0269(3) Uani 1 1 d . . . . .
H12 H 0.327615 0.058609 0.535823 0.032 Uiso 1 1 calc R U . . .
C13 C 0.23521(14) 0.02478(17) 0.62699(14) 0.0313(4) Uani 1 1 d . . . . .
H13 H 0.193454 -0.041747 0.588039 0.038 Uiso 1 1 calc R U . . .
C14 C 0.21887(13) 0.06626(18) 0.71639(14) 0.0310(4) Uani 1 1 d . . . . .
H14 H 0.166790 0.026999 0.739838 0.037 Uiso 1 1 calc R U . . .
C15 C 0.28141(13) 0.16748(18) 0.77071(13) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.268076 0.197273 0.829789 0.035 Uiso 1 1 calc R U . . .
C17 C 0.59536(12) 0.68451(17) 0.78545(12) 0.0245(3) Uani 1 1 d . . . . .
H17A H 0.610199 0.762240 0.748400 0.029 Uiso 1 1 calc R U . . .
H17B H 0.660998 0.645043 0.822742 0.029 Uiso 1 1 calc R U . . .
C18 C 0.53675(12) 0.73156(16) 0.85813(11) 0.0224(3) Uani 1 1 d . . . . .
C19 C 0.48413(14) 0.85468(18) 0.84585(13) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.484972 0.912252 0.792688 0.038 Uiso 1 1 calc R U . . .
C20 C 0.43034(15) 0.88993(19) 0.91447(14) 0.0374(4) Uani 1 1 d . . . . .
H20 H 0.393563 0.971276 0.907564 0.045 Uiso 1 1 calc R U . . .
C21 C 0.43189(14) 0.80316(19) 0.99315(13) 0.0328(4) Uani 1 1 d . . . . .
H21 H 0.396412 0.824439 1.040310 0.039 Uiso 1 1 calc R U . . .
C22 C 0.48776(14) 0.68346(18) 0.99996(13) 0.0317(4) Uani 1 1 d . . . . .
H22 H 0.489460 0.625418 1.053517 0.038 Uiso 1 1 calc R U . . .


_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
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
N2 C1 1.329(2) . ?
N2 C3 1.3955(19) . ?
N2 C17 1.476(2) . ?
N9 C1 1.328(2) . ?
N9 C8 1.390(2) . ?
N9 C10 1.464(2) . ?
N16 C11 1.339(2) . ?
N16 C15 1.337(2) . ?
N23 C18 1.338(2) . ?
N23 C22 1.336(2) . ?
C1 H1 0.9300 . ?
C3 C4 1.391(2) . ?
C3 C8 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(2) . ?
C11 C12 1.381(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(2) . ?
C18 C19 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 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
H1A O1 H1B 109.5 . . ?
C1 N2 C3 108.26(13) . . ?
C1 N2 C17 125.93(13) . . ?
C3 N2 C17 125.79(13) . . ?
C1 N9 C8 108.47(13) . . ?
C1 N9 C10 126.32(14) . . ?
C8 N9 C10 125.22(14) . . ?
C15 N16 C11 116.30(14) . . ?
C22 N23 C18 117.16(15) . . ?
N2 C1 H1 124.8 . . ?
N9 C1 N2 110.35(14) . . ?
N9 C1 H1 124.8 . . ?
C4 C3 N2 131.69(15) . . ?
C4 C3 C8 121.93(14) . . ?
C8 C3 N2 106.37(13) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 C3 116.05(15) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.96(15) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.91(15) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 121.9 . . ?
C6 C7 C8 116.13(15) . . ?
C8 C7 H7 121.9 . . ?
N9 C8 C3 106.54(13) . . ?
N9 C8 C7 131.45(15) . . ?
C7 C8 C3 122.01(15) . . ?
N9 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
N9 C10 C11 112.73(13) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N16 C11 C10 116.31(14) . . ?
N16 C11 C12 123.83(14) . . ?
C12 C11 C10 119.79(14) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.56(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.66(16) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.66(15) . . ?
C15 C14 H14 120.7 . . ?
N16 C15 C14 123.95(15) . . ?
N16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N2 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
N2 C17 C18 111.66(12) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N23 C18 C17 115.18(14) . . ?
N23 C18 C19 123.09(16) . . ?
C19 C18 C17 121.74(15) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.50(16) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.26(16) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.06(17) . . ?
C22 C21 H21 121.0 . . ?
N23 C22 C21 123.93(16) . . ?
N23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?

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
N2 C3 C4 C5 179.46(15) . . . . ?
N2 C3 C8 N9 -0.93(16) . . . . ?
N2 C3 C8 C7 179.97(14) . . . . ?
N2 C17 C18 N23 78.94(17) . . . . ?
N2 C17 C18 C19 -100.99(17) . . . . ?
N9 C10 C11 N16 -43.6(2) . . . . ?
N9 C10 C11 C12 139.25(16) . . . . ?
N16 C11 C12 C13 -1.7(2) . . . . ?
N23 C18 C19 C20 -1.2(3) . . . . ?
C1 N2 C3 C4 -178.31(16) . . . . ?
C1 N2 C3 C8 0.43(16) . . . . ?
C1 N2 C17 C18 -96.36(17) . . . . ?
C1 N9 C8 C3 1.12(16) . . . . ?
C1 N9 C8 C7 -179.90(16) . . . . ?
C1 N9 C10 C11 102.99(18) . . . . ?
C3 N2 C1 N9 0.28(16) . . . . ?
C3 N2 C17 C18 81.74(18) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C3 C8 N9 177.96(13) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 N9 -178.22(15) . . . . ?
C6 C7 C8 C3 0.6(2) . . . . ?
C8 N9 C1 N2 -0.88(17) . . . . ?
C8 N9 C10 C11 -77.4(2) . . . . ?
C8 C3 C4 C5 0.9(2) . . . . ?
C10 N9 C1 N2 178.77(13) . . . . ?
C10 N9 C8 C3 -178.53(13) . . . . ?
C10 N9 C8 C7 0.5(3) . . . . ?
C10 C11 C12 C13 175.25(15) . . . . ?
C11 N16 C15 C14 1.3(2) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 N16 -2.4(3) . . . . ?
C15 N16 C11 C10 -176.24(14) . . . . ?
C15 N16 C11 C12 0.8(2) . . . . ?
C17 N2 C1 N9 178.65(13) . . . . ?
C17 N2 C3 C4 3.3(3) . . . . ?
C17 N2 C3 C8 -177.95(13) . . . . ?
C17 C18 C19 C20 178.76(16) . . . . ?
C18 N23 C22 C21 0.5(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 N23 -0.7(3) . . . . ?
C22 N23 C18 C17 -179.47(15) . . . . ?
C22 N23 C18 C19 0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.047
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2153520'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C97 H102 Au6 N18, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C98 H104 Au6 B2 Cl2 F8 N18'
_chemical_formula_weight         2960.30
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.57251(16)
_cell_length_b                   22.5778(2)
_cell_length_c                   17.07448(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.9220(11)
_cell_angle_gamma                90
_cell_volume                     5153.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14075
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.3260
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31050
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.525
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50    0.77    --    0.00  38.00 120.00   52
  2  ω    -86.00 -23.00   0.50    0.77    --    0.00 -38.00-120.00  126
  3  ω    -28.00  86.00   0.50    0.77    --    0.00  57.00   0.00  228
  4  ω     10.00 100.00   0.50    3.07    --   98.20 -82.00-120.00  180
  5  ω    101.00 127.00   0.50    3.07    --   98.20 -82.00-180.00   52
  6  ω      9.00 128.00   0.50    3.07    --   98.20 -61.00 120.00  238
  7  ω     99.00 125.00   0.50    3.07    --   98.20 -82.00 -60.00   52
  8  ω     68.00  93.00   0.50    3.07    --   98.20 -82.00 -60.00   50
  9  ω     79.00 188.00   0.50    3.07    --   98.20  30.00-120.00  218
 10  ω     30.00 113.00   0.50    3.07    --   98.20 -77.00  60.00  166
 11  ω    131.00 188.00   0.50    3.07    --   98.20  82.00-150.00  114
 12  ω     64.00 123.00   0.50    3.07    --   98.20 -82.00 -90.00  118
 13  ω     79.00 187.00   0.50    3.07    --   98.20  30.00 -30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564634000
_diffrn_orient_matrix_UB_12      -0.0548307000
_diffrn_orient_matrix_UB_13      0.0380497000
_diffrn_orient_matrix_UB_21      0.0882595000
_diffrn_orient_matrix_UB_22      0.0397416000
_diffrn_orient_matrix_UB_23      0.0367764000
_diffrn_orient_matrix_UB_31      -0.0479065000
_diffrn_orient_matrix_UB_32      0.0083768000
_diffrn_orient_matrix_UB_33      0.0747710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8499
_reflns_number_total             10136
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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         1.647
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10136
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.026
_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)+(0.0722P)²+32.7763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1376
_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. Restrained distances
 Cl2-C2 \\sim Cl1-C2
 with sigma of 0.02
 N302-C320 \\sim N302-C317
 with sigma of 0.02
 C320-C321 \\sim C318-C317 \\sim C319-C317 \\sim C320-C322
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C317 \\sim C321 \\sim C322 \\sim C320 \\sim C318 \\sim C319: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Cl1 \\sim Cl2 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Others
 Fixed Sof: C317(0.5) H317(0.5) C321(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 C322(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C320(0.5) H320(0.5) C318(0.5)
 H31C(0.5) H31D(0.5) H31E(0.5) C319(0.5) H31F(0.5) H31G(0.5) H31H(0.5) Cl1(0.5)
 Cl2(0.5) C2(0.5) H2A(0.5) H2B(0.5)
5.a Ternary CH refined with riding coordinates:
 C317(H317), C117(H117), C217(H217), C320(H320)
5.b Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), C210(H21A,H21B), C310(H31A,H31B), C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C204(H204), C205(H205), C206(H206), C207(H207), C104(H104), C105(H105),
 C106(H106), C107(H107), C112(H112), C113(H113), C114(H114), C115(H115),
 C215(H215), C214(H214), C213(H213), C212(H212), C307(H307), C306(H306),
 C305(H305), C304(H304), C312(H312), C313(H313), C314(H314), C315(H315)
5.d Idealised Me refined as rotating group:
 C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C119(H11C,H11D,H11E), C118(H11F,
 H11G,H11H), C218(H21C,H21D,H21E), C219(H21F,H21G,H21H), C318(H31C,H31D,H31E),
 C319(H31F,H31G,H31H)
;
_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
Au2 Au 0.45418(3) 0.48356(2) 0.61001(2) 0.04502(11) Uani 1 1 d . . . . .
Au1 Au 0.36478(3) 0.46504(2) 0.43785(2) 0.04450(11) Uani 1 1 d . . . . .
Au3 Au 0.56958(3) 0.41632(2) 0.50130(2) 0.04505(11) Uani 1 1 d . . . . .
N202 N 0.3336(7) 0.4464(4) 0.7374(5) 0.058(2) Uani 1 1 d . . . . .
N209 N 0.4459(7) 0.5134(4) 0.7791(4) 0.057(2) Uani 1 1 d . . . . .
N102 N 0.1929(6) 0.3829(3) 0.3634(4) 0.0469(17) Uani 1 1 d . . . . .
N109 N 0.1612(5) 0.4766(3) 0.3408(4) 0.0459(17) Uani 1 1 d . . . . .
N116 N 0.1020(7) 0.6285(4) 0.3866(5) 0.061(2) Uani 1 1 d . . . . .
N216 N 0.7021(8) 0.5710(4) 0.8213(5) 0.064(2) Uani 1 1 d . . . . .
N309 N 0.6927(6) 0.3226(3) 0.4394(4) 0.0448(16) Uani 1 1 d . . . . .
N302 N 0.6595(6) 0.2955(3) 0.5536(4) 0.0445(16) Uani 1 1 d D . . . .
N316 N 0.6888(7) 0.3511(4) 0.2290(5) 0.057(2) Uani 1 1 d . . . . .
C317 C 0.627(2) 0.300(3) 0.6323(12) 0.068(2) Uani 0.5 1 d D U . A 2
H317 H 0.597625 0.339240 0.633927 0.082 Uiso 0.5 1 calc R . . A 2
C201 C 0.4089(8) 0.4781(4) 0.7171(5) 0.053(2) Uani 1 1 d . . . . .
C321 C 0.5073(16) 0.2847(12) 0.6223(14) 0.069(2) Uani 0.5 1 d D U . A 1
H32A H 0.468301 0.316890 0.596546 0.103 Uiso 0.5 1 calc GR . . A 1
H32B H 0.493463 0.279946 0.675194 0.103 Uiso 0.5 1 calc GR . . A 1
H32C H 0.490367 0.248895 0.592684 0.103 Uiso 0.5 1 calc GR . . A 1
C203 C 0.3213(10) 0.4620(5) 0.8138(6) 0.069(3) Uani 1 1 d . . . . .
C101 C 0.2300(7) 0.4377(4) 0.3766(5) 0.046(2) Uani 1 1 d . . . . .
C204 C 0.2491(12) 0.4448(6) 0.8593(7) 0.084(4) Uani 1 1 d . . . . .
H204 H 0.199066 0.417500 0.841173 0.101 Uiso 1 1 calc R . . . .
C205 C 0.2579(17) 0.4716(7) 0.9329(9) 0.110(6) Uani 1 1 d . . . . .
H205 H 0.212657 0.461470 0.965797 0.132 Uiso 1 1 calc R . . . .
C206 C 0.3295(16) 0.5117(7) 0.9590(7) 0.106(6) Uani 1 1 d . . . . .
H206 H 0.331702 0.527963 1.009291 0.127 Uiso 1 1 calc R . . . .
C207 C 0.3989(14) 0.5297(6) 0.9148(6) 0.095(5) Uani 1 1 d . . . . .
H207 H 0.447908 0.557544 0.933254 0.113 Uiso 1 1 calc R . . . .
C208 C 0.3912(11) 0.5035(5) 0.8407(6) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.500000 0.500000 0.041(3) Uani 1 2 d S T P . .
C322 C 0.6748(19) 0.3270(12) 0.6909(12) 0.069(2) Uani 0.5 1 d D U . A 1
H32D H 0.743254 0.315425 0.692595 0.103 Uiso 0.5 1 calc GR . . A 1
H32E H 0.654056 0.316228 0.739965 0.103 Uiso 0.5 1 calc GR . . A 1
H32F H 0.668762 0.369041 0.683496 0.103 Uiso 0.5 1 calc GR . . A 1
C103 C 0.0969(7) 0.3858(4) 0.3198(6) 0.051(2) Uani 1 1 d . . . . .
C104 C 0.0281(7) 0.3418(5) 0.2936(6) 0.058(2) Uani 1 1 d . . . . .
H104 H 0.042137 0.301844 0.302968 0.070 Uiso 1 1 calc R . . . .
C105 C -0.0627(9) 0.3613(5) 0.2528(7) 0.072(3) Uani 1 1 d . . . . .
H105 H -0.112215 0.333411 0.235599 0.086 Uiso 1 1 calc R . . . .
C106 C -0.0837(9) 0.4212(6) 0.2361(8) 0.073(3) Uani 1 1 d . . . . .
H106 H -0.145408 0.431975 0.206987 0.088 Uiso 1 1 calc R . . . .
C107 C -0.0130(8) 0.4650(5) 0.2627(6) 0.058(2) Uani 1 1 d . . . . .
H107 H -0.025595 0.504939 0.252266 0.070 Uiso 1 1 calc R . . . .
C108 C 0.0770(7) 0.4452(4) 0.3055(5) 0.050(2) Uani 1 1 d . . . . .
C110 C 0.1721(8) 0.5400(4) 0.3409(5) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.143605 0.554956 0.288598 0.063 Uiso 1 1 calc R . . . .
H11B H 0.242834 0.549604 0.350393 0.063 Uiso 1 1 calc R . . . .
C111 C 0.1228(7) 0.5714(4) 0.4025(5) 0.0447(19) Uani 1 1 d . . . . .
C112 C 0.1066(8) 0.5443(4) 0.4718(5) 0.053(2) Uani 1 1 d . . . . .
H112 H 0.122663 0.504578 0.481116 0.063 Uiso 1 1 calc R . . . .
C113 C 0.0666(8) 0.5769(5) 0.5266(6) 0.057(2) Uani 1 1 d . . . . .
H113 H 0.055060 0.559410 0.573529 0.068 Uiso 1 1 calc R . . . .
C114 C 0.0435(8) 0.6364(5) 0.5111(6) 0.057(2) Uani 1 1 d . . . . .
H114 H 0.014927 0.659425 0.546439 0.069 Uiso 1 1 calc R . . . .
C115 C 0.0646(9) 0.6593(5) 0.4423(6) 0.067(3) Uani 1 1 d . . . . .
H115 H 0.052218 0.699417 0.432885 0.080 Uiso 1 1 calc R . . . .
C117 C 0.2436(8) 0.3266(4) 0.3899(6) 0.057(2) Uani 1 1 d . . . . .
H117 H 0.197729 0.294401 0.369632 0.068 Uiso 1 1 calc R . . . .
C119 C 0.2624(10) 0.3221(5) 0.4799(6) 0.072(3) Uani 1 1 d . . . . .
H11C H 0.307971 0.352725 0.501949 0.108 Uiso 1 1 calc GR . . . .
H11D H 0.290710 0.284107 0.495769 0.108 Uiso 1 1 calc GR . . . .
H11E H 0.200314 0.326713 0.499066 0.108 Uiso 1 1 calc GR . . . .
C118 C 0.3362(9) 0.3188(5) 0.3541(8) 0.073(3) Uani 1 1 d . . . . .
H11F H 0.323770 0.332586 0.300122 0.110 Uiso 1 1 calc GR . . . .
H11G H 0.354057 0.277619 0.355108 0.110 Uiso 1 1 calc GR . . . .
H11H H 0.389900 0.341162 0.384146 0.110 Uiso 1 1 calc GR . . . .
C210 C 0.5278(10) 0.5554(5) 0.7789(6) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.517383 0.589075 0.811811 0.082 Uiso 1 1 calc R . . . .
H21B H 0.525772 0.569748 0.725130 0.082 Uiso 1 1 calc R . . . .
C211 C 0.6309(9) 0.5297(5) 0.8090(5) 0.057(3) Uani 1 1 d . . . . .
C215 C 0.7926(11) 0.5514(6) 0.8462(7) 0.071(3) Uani 1 1 d . . . . .
H215 H 0.843385 0.579568 0.854038 0.086 Uiso 1 1 calc R . . . .
C214 C 0.8204(10) 0.4939(5) 0.8619(6) 0.065(3) Uani 1 1 d . . . . .
H214 H 0.886454 0.483753 0.881629 0.078 Uiso 1 1 calc R . . . .
C213 C 0.7465(10) 0.4517(5) 0.8473(6) 0.070(3) Uani 1 1 d . . . . .
H213 H 0.761489 0.411733 0.854975 0.084 Uiso 1 1 calc R . . . .
C212 C 0.6509(9) 0.4698(5) 0.8214(5) 0.058(3) Uani 1 1 d . . . . .
H212 H 0.599294 0.442282 0.812021 0.070 Uiso 1 1 calc R . . . .
C217 C 0.2761(9) 0.4018(5) 0.6832(7) 0.067(3) Uani 1 1 d . . . . .
H217 H 0.310074 0.400127 0.637068 0.080 Uiso 1 1 calc R . . . .
C218 C 0.1730(12) 0.4226(8) 0.6508(9) 0.103(5) Uani 1 1 d . . . . .
H21C H 0.138183 0.431105 0.693909 0.154 Uiso 1 1 calc GR . . . .
H21D H 0.137896 0.392318 0.617716 0.154 Uiso 1 1 calc GR . . . .
H21E H 0.176505 0.457839 0.619913 0.154 Uiso 1 1 calc GR . . . .
C219 C 0.2877(13) 0.3408(6) 0.7185(9) 0.093(4) Uani 1 1 d . . . . .
H21F H 0.356665 0.333965 0.740574 0.140 Uiso 1 1 calc GR . . . .
H21G H 0.265869 0.312029 0.677799 0.140 Uiso 1 1 calc GR . . . .
H21H H 0.247869 0.337438 0.759609 0.140 Uiso 1 1 calc GR . . . .
C301 C 0.6435(7) 0.3387(4) 0.4985(5) 0.048(2) Uani 1 1 d . . . . .
C308 C 0.7404(7) 0.2685(4) 0.4569(5) 0.0442(19) Uani 1 1 d . . . . .
C307 C 0.8016(8) 0.2355(4) 0.4168(6) 0.052(2) Uani 1 1 d . . . . .
H307 H 0.816142 0.247531 0.367888 0.062 Uiso 1 1 calc R . . . .
C306 C 0.8402(8) 0.1839(5) 0.4530(6) 0.059(2) Uani 1 1 d . . . . .
H306 H 0.881744 0.160426 0.427938 0.071 Uiso 1 1 calc R . . . .
C305 C 0.8185(8) 0.1663(4) 0.5252(6) 0.057(2) Uani 1 1 d . . . . .
H305 H 0.845517 0.131018 0.547627 0.068 Uiso 1 1 calc R . . . .
C304 C 0.7576(8) 0.1996(4) 0.5656(5) 0.054(2) Uani 1 1 d . . . . .
H304 H 0.743314 0.187583 0.614505 0.065 Uiso 1 1 calc R . . . .
C303 C 0.7192(7) 0.2513(4) 0.5300(5) 0.048(2) Uani 1 1 d . . . . .
C310 C 0.7028(8) 0.3585(4) 0.3700(5) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.773300 0.363061 0.367709 0.060 Uiso 1 1 calc R . . . .
H31B H 0.675738 0.397615 0.376504 0.060 Uiso 1 1 calc R . . . .
C311 C 0.6507(7) 0.3328(4) 0.2925(5) 0.0457(19) Uani 1 1 d . . . . .
C312 C 0.5709(8) 0.2952(4) 0.2852(5) 0.054(2) Uani 1 1 d . . . . .
H312 H 0.547148 0.282234 0.330233 0.065 Uiso 1 1 calc R . . . .
C313 C 0.5258(10) 0.2766(6) 0.2112(6) 0.071(3) Uani 1 1 d . . . . .
H313 H 0.469746 0.252292 0.204942 0.086 Uiso 1 1 calc R . . . .
C314 C 0.5659(10) 0.2951(5) 0.1460(6) 0.068(3) Uani 1 1 d . . . . .
H314 H 0.538426 0.282390 0.095136 0.082 Uiso 1 1 calc R . . . .
C315 C 0.6457(8) 0.3318(5) 0.1577(5) 0.059(3) Uani 1 1 d . . . . .
H315 H 0.671941 0.344160 0.113593 0.071 Uiso 1 1 calc R . . . .
C320 C 0.613(2) 0.297(3) 0.6259(13) 0.068(2) Uani 0.5 1 d D U . A 1
H320 H 0.634700 0.257455 0.643743 0.082 Uiso 0.5 1 calc R . . A 1
C318 C 0.5438(18) 0.2588(11) 0.6308(13) 0.069(2) Uani 0.5 1 d D U . A 2
H31C H 0.501530 0.260282 0.579598 0.103 Uiso 0.5 1 calc GR . . A 2
H31D H 0.505792 0.269762 0.671074 0.103 Uiso 0.5 1 calc GR . . A 2
H31E H 0.569111 0.219306 0.640755 0.103 Uiso 0.5 1 calc GR . . A 2
C319 C 0.7083(19) 0.2972(12) 0.6999(12) 0.068(2) Uani 0.5 1 d D U . A 2
H31F H 0.733077 0.257408 0.706709 0.103 Uiso 0.5 1 calc GR . . A 2
H31G H 0.684491 0.309657 0.747056 0.103 Uiso 0.5 1 calc GR . . A 2
H31H H 0.761189 0.323074 0.690417 0.103 Uiso 0.5 1 calc GR . . A 2
Cl1 Cl 0.0112(8) 0.6096(4) 0.0005(7) 0.138(3) Uani 0.5 1 d D U . . .
Cl2 Cl 0.0177(8) 0.6444(3) 0.1694(6) 0.128(3) Uani 0.5 1 d D U . . .
C2 C -0.003(3) 0.6506(15) 0.0749(9) 0.133(3) Uani 0.5 1 d D U . . .
H2A H 0.033188 0.686412 0.066057 0.159 Uiso 0.5 1 calc R . . . .
H2B H -0.072974 0.661401 0.063078 0.159 Uiso 0.5 1 calc R . . . .
F3 F 0.4299(7) 0.7355(3) 1.0502(5) 0.098(2) Uani 1 1 d . . . . .
F4 F 0.4249(7) 0.6365(4) 1.0453(6) 0.103(3) Uani 1 1 d . . . . .
F2 F 0.4673(8) 0.6835(5) 1.1622(5) 0.128(4) Uani 1 1 d . . . . .
F1 F 0.3092(6) 0.6855(3) 1.1004(5) 0.093(2) Uani 1 1 d . . . . .
B1 B 0.4076(11) 0.6839(6) 1.0910(7) 0.064(3) 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
Au2 Au1 3.0097(5) . ?
Au2 Au1 2.9571(6) 3_666 ?
Au2 Au3 2.9350(5) 3_666 ?
Au2 Au3 3.0339(5) . ?
Au2 C201 2.031(10) . ?
Au2 C1 2.1107(3) . ?
Au1 Au3 2.9545(5) 3_666 ?
Au1 Au3 3.0120(5) . ?
Au1 C101 2.039(9) . ?
Au1 C1 2.1086(4) . ?
Au3 C1 2.1105(4) . ?
Au3 C301 2.024(9) . ?
N202 C201 1.340(13) . ?
N202 C203 1.389(13) . ?
N202 C217 1.494(15) . ?
N209 C201 1.351(12) . ?
N209 C208 1.406(14) . ?
N209 C210 1.462(15) . ?
N102 C101 1.341(11) . ?
N102 C103 1.386(12) . ?
N102 C117 1.480(12) . ?
N109 C101 1.349(12) . ?
N109 C108 1.392(12) . ?
N109 C110 1.439(12) . ?
N116 C111 1.337(12) . ?
N116 C115 1.345(13) . ?
N216 C211 1.333(14) . ?
N216 C215 1.306(16) . ?
N309 C301 1.353(11) . ?
N309 C308 1.390(11) . ?
N309 C310 1.462(11) . ?
N302 C317 1.490(16) . ?
N302 C301 1.348(11) . ?
N302 C303 1.389(11) . ?
N302 C320 1.483(16) . ?
N316 C311 1.344(12) . ?
N316 C315 1.330(12) . ?
C317 C318 1.45(2) . ?
C317 C319 1.46(2) . ?
C321 C320 1.45(2) . ?
C203 C204 1.406(18) . ?
C203 C208 1.357(18) . ?
C204 C205 1.38(2) . ?
C205 C206 1.35(2) . ?
C206 C207 1.37(2) . ?
C207 C208 1.383(15) . ?
C322 C320 1.44(2) . ?
C103 C104 1.384(13) . ?
C103 C108 1.380(14) . ?
C104 C105 1.379(15) . ?
C105 C106 1.402(17) . ?
C106 C107 1.397(16) . ?
C107 C108 1.385(14) . ?
C110 C111 1.518(13) . ?
C111 C112 1.383(13) . ?
C112 C113 1.374(13) . ?
C113 C114 1.395(14) . ?
C114 C115 1.360(15) . ?
C117 C119 1.517(14) . ?
C117 C118 1.499(16) . ?
C210 C211 1.520(16) . ?
C211 C212 1.388(14) . ?
C215 C214 1.366(17) . ?
C214 C213 1.375(17) . ?
C213 C212 1.359(17) . ?
C217 C218 1.489(19) . ?
C217 C219 1.500(17) . ?
C308 C307 1.382(13) . ?
C308 C303 1.384(12) . ?
C307 C306 1.380(14) . ?
C306 C305 1.375(14) . ?
C305 C304 1.386(14) . ?
C304 C303 1.376(13) . ?
C310 C311 1.506(11) . ?
C311 C312 1.365(13) . ?
C312 C313 1.371(13) . ?
C313 C314 1.384(15) . ?
C314 C315 1.351(15) . ?
Cl1 C2 1.608(17) . ?
Cl2 C2 1.596(17) . ?
F3 B1 1.417(15) . ?
F4 B1 1.368(14) . ?
F2 B1 1.339(16) . ?
F1 B1 1.373(16) . ?

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
Au1 Au2 Au1 89.943(14) 3_666 . ?
Au1 Au2 Au3 59.783(12) . . ?
Au1 Au2 Au3 59.079(12) 3_666 . ?
Au3 Au2 Au1 59.588(12) 3_666 . ?
Au3 Au2 Au1 61.487(13) 3_666 3_666 ?
Au3 Au2 Au3 89.995(13) 3_666 . ?
C201 Au2 Au1 131.9(3) . 3_666 ?
C201 Au2 Au1 137.5(3) . . ?
C201 Au2 Au3 127.8(3) . 3_666 ?
C201 Au2 Au3 142.1(3) . . ?
C201 Au2 C1 173.4(3) . . ?
C1 Au2 Au1 44.466(10) . . ?
C1 Au2 Au1 45.477(10) . 3_666 ?
C1 Au2 Au3 44.048(10) . . ?
C1 Au2 Au3 45.947(10) . 3_666 ?
Au2 Au1 Au2 90.056(14) 3_666 . ?
Au2 Au1 Au3 58.896(13) 3_666 . ?
Au2 Au1 Au3 60.507(12) . . ?
Au3 Au1 Au2 58.947(12) 3_666 . ?
Au3 Au1 Au2 61.756(12) 3_666 3_666 ?
Au3 Au1 Au3 90.051(14) 3_666 . ?
C101 Au1 Au2 135.9(2) . . ?
C101 Au1 Au2 133.8(2) . 3_666 ?
C101 Au1 Au3 130.1(3) . 3_666 ?
C101 Au1 Au3 139.9(3) . . ?
C101 Au1 C1 175.6(3) . . ?
C1 Au1 Au2 44.522(10) . . ?
C1 Au1 Au2 45.534(10) . 3_666 ?
C1 Au1 Au3 45.578(10) . 3_666 ?
C1 Au1 Au3 44.473(10) . . ?
Au2 Au3 Au2 90.005(13) 3_666 . ?
Au2 Au3 Au1 59.619(13) 3_666 . ?
Au2 Au3 Au1 61.464(12) 3_666 3_666 ?
Au1 Au3 Au2 59.164(12) 3_666 . ?
Au1 Au3 Au2 59.711(12) . . ?
Au1 Au3 Au1 89.950(14) 3_666 . ?
C1 Au3 Au2 45.952(10) . 3_666 ?
C1 Au3 Au2 44.053(10) . . ?
C1 Au3 Au1 45.527(10) . 3_666 ?
C1 Au3 Au1 44.423(10) . . ?
C301 Au3 Au2 130.6(3) . 3_666 ?
C301 Au3 Au2 139.3(2) . . ?
C301 Au3 Au1 132.3(3) . 3_666 ?
C301 Au3 Au1 137.6(3) . . ?
C301 Au3 C1 176.0(3) . . ?
C201 N202 C203 109.2(10) . . ?
C201 N202 C217 122.7(8) . . ?
C203 N202 C217 128.1(10) . . ?
C201 N209 C208 108.7(10) . . ?
C201 N209 C210 124.2(9) . . ?
C208 N209 C210 127.1(9) . . ?
C101 N102 C103 109.7(8) . . ?
C101 N102 C117 126.9(8) . . ?
C103 N102 C117 123.4(8) . . ?
C101 N109 C108 108.5(8) . . ?
C101 N109 C110 125.7(8) . . ?
C108 N109 C110 125.8(8) . . ?
C111 N116 C115 116.5(9) . . ?
C215 N216 C211 115.5(10) . . ?
C301 N309 C308 110.4(7) . . ?
C301 N309 C310 125.6(7) . . ?
C308 N309 C310 123.8(7) . . ?
C301 N302 C317 123(3) . . ?
C301 N302 C303 110.4(7) . . ?
C301 N302 C320 121(3) . . ?
C303 N302 C317 126(3) . . ?
C303 N302 C320 128(3) . . ?
C315 N316 C311 117.8(9) . . ?
C318 C317 N302 107.2(19) . . ?
C318 C317 C319 118(3) . . ?
C319 C317 N302 114(2) . . ?
N202 C201 Au2 128.9(7) . . ?
N202 C201 N209 108.0(9) . . ?
N209 C201 Au2 122.7(7) . . ?
N202 C203 C204 131.1(13) . . ?
C208 C203 N202 107.6(11) . . ?
C208 C203 C204 121.2(11) . . ?
N102 C101 Au1 130.0(7) . . ?
N102 C101 N109 108.3(8) . . ?
N109 C101 Au1 121.7(7) . . ?
C205 C204 C203 115.0(15) . . ?
C206 C205 C204 122.7(15) . . ?
C205 C206 C207 123.0(13) . . ?
C206 C207 C208 115.3(16) . . ?
C203 C208 N209 106.5(9) . . ?
C203 C208 C207 122.8(13) . . ?
C207 C208 N209 130.6(13) . . ?
Au2 C1 Au2 180.0 3_666 . ?
Au1 C1 Au2 88.989(14) 3_666 . ?
Au1 C1 Au2 91.010(14) 3_666 3_666 ?
Au1 C1 Au2 91.012(14) . . ?
Au1 C1 Au2 88.989(14) . 3_666 ?
Au1 C1 Au1 180.0 . 3_666 ?
Au1 C1 Au3 88.894(14) 3_666 . ?
Au1 C1 Au3 88.897(14) . 3_666 ?
Au1 C1 Au3 91.105(14) 3_666 3_666 ?
Au1 C1 Au3 91.104(14) . . ?
Au3 C1 Au2 91.899(14) . . ?
Au3 C1 Au2 88.102(14) . 3_666 ?
Au3 C1 Au2 91.899(14) 3_666 3_666 ?
Au3 C1 Au2 88.100(14) 3_666 . ?
Au3 C1 Au3 180.0 . 3_666 ?
C104 C103 N102 131.2(9) . . ?
C108 C103 N102 106.2(8) . . ?
C108 C103 C104 122.6(9) . . ?
C105 C104 C103 115.4(10) . . ?
C104 C105 C106 122.9(11) . . ?
C107 C106 C105 120.8(11) . . ?
C108 C107 C106 115.9(10) . . ?
C103 C108 N109 107.3(8) . . ?
C103 C108 C107 122.3(9) . . ?
C107 C108 N109 130.4(9) . . ?
N109 C110 C111 114.1(8) . . ?
N116 C111 C110 114.4(8) . . ?
N116 C111 C112 122.8(9) . . ?
C112 C111 C110 122.7(8) . . ?
C113 C112 C111 119.0(10) . . ?
C112 C113 C114 119.3(10) . . ?
C115 C114 C113 117.2(9) . . ?
N116 C115 C114 125.2(10) . . ?
N102 C117 C119 110.8(8) . . ?
N102 C117 C118 110.7(9) . . ?
C118 C117 C119 113.5(10) . . ?
N209 C210 C211 114.1(9) . . ?
N216 C211 C210 112.8(9) . . ?
N216 C211 C212 122.6(11) . . ?
C212 C211 C210 124.6(10) . . ?
N216 C215 C214 126.7(13) . . ?
C215 C214 C213 117.0(12) . . ?
C212 C213 C214 118.5(11) . . ?
C213 C212 C211 119.6(11) . . ?
N202 C217 C219 111.3(10) . . ?
C218 C217 N202 112.0(11) . . ?
C218 C217 C219 117.7(12) . . ?
N309 C301 Au3 124.1(6) . . ?
N302 C301 Au3 129.2(6) . . ?
N302 C301 N309 106.6(7) . . ?
C307 C308 N309 131.6(8) . . ?
C307 C308 C303 122.1(9) . . ?
C303 C308 N309 106.2(8) . . ?
C306 C307 C308 116.5(9) . . ?
C305 C306 C307 121.6(10) . . ?
C306 C305 C304 121.8(9) . . ?
C303 C304 C305 117.0(9) . . ?
C308 C303 N302 106.4(8) . . ?
C304 C303 N302 132.6(8) . . ?
C304 C303 C308 121.0(9) . . ?
N309 C310 C311 113.8(8) . . ?
N316 C311 C310 113.7(8) . . ?
N316 C311 C312 121.9(8) . . ?
C312 C311 C310 124.4(8) . . ?
C311 C312 C313 119.6(10) . . ?
C312 C313 C314 118.3(11) . . ?
C315 C314 C313 118.8(9) . . ?
N316 C315 C314 123.5(9) . . ?
C321 C320 N302 121.4(16) . . ?
C322 C320 N302 112.1(15) . . ?
C322 C320 C321 125(2) . . ?
Cl2 C2 Cl1 136(2) . . ?
F4 B1 F3 106.9(9) . . ?
F4 B1 F1 110.7(11) . . ?
F2 B1 F3 107.8(12) . . ?
F2 B1 F4 112.1(12) . . ?
F2 B1 F1 110.1(10) . . ?
F1 B1 F3 109.2(11) . . ?

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
N202 C203 C204 C205 -177.4(12) . . . . ?
N202 C203 C208 N209 0.5(12) . . . . ?
N202 C203 C208 C207 178.8(11) . . . . ?
N209 C210 C211 N216 -169.1(8) . . . . ?
N209 C210 C211 C212 12.0(14) . . . . ?
N102 C103 C104 C105 178.3(10) . . . . ?
N102 C103 C108 N109 0.0(10) . . . . ?
N102 C103 C108 C107 179.7(9) . . . . ?
N109 C110 C111 N116 -158.2(8) . . . . ?
N109 C110 C111 C112 25.8(13) . . . . ?
N116 C111 C112 C113 0.7(15) . . . . ?
N216 C211 C212 C213 0.2(14) . . . . ?
N216 C215 C214 C213 2.6(17) . . . . ?
N309 C308 C307 C306 177.5(10) . . . . ?
N309 C308 C303 N302 0.2(10) . . . . ?
N309 C308 C303 C304 -178.4(9) . . . . ?
N309 C310 C311 N316 -156.0(8) . . . . ?
N309 C310 C311 C312 25.3(13) . . . . ?
N316 C311 C312 C313 -1.9(16) . . . . ?
C317 N302 C301 Au3 -3.0(16) . . . . ?
C317 N302 C301 N309 173.3(11) . . . . ?
C317 N302 C303 C308 -173.2(13) . . . . ?
C317 N302 C303 C304 5.2(19) . . . . ?
C201 N202 C203 C204 174.9(12) . . . . ?
C201 N202 C203 C208 -0.6(12) . . . . ?
C201 N202 C217 C218 -108.1(13) . . . . ?
C201 N202 C217 C219 117.8(12) . . . . ?
C201 N209 C208 C203 -0.2(12) . . . . ?
C201 N209 C208 C207 -178.3(12) . . . . ?
C201 N209 C210 C211 -90.5(11) . . . . ?
C203 N202 C201 Au2 -172.2(8) . . . . ?
C203 N202 C201 N209 0.5(11) . . . . ?
C203 N202 C217 C218 72.4(14) . . . . ?
C203 N202 C217 C219 -61.7(15) . . . . ?
C203 C204 C205 C206 1(2) . . . . ?
C101 N102 C103 C104 -178.2(10) . . . . ?
C101 N102 C103 C108 0.9(10) . . . . ?
C101 N102 C117 C119 65.1(13) . . . . ?
C101 N102 C117 C118 -61.8(12) . . . . ?
C101 N109 C108 C103 -0.9(10) . . . . ?
C101 N109 C108 C107 179.5(10) . . . . ?
C101 N109 C110 C111 -98.2(11) . . . . ?
C204 C203 C208 N209 -175.6(10) . . . . ?
C204 C203 C208 C207 2.7(19) . . . . ?
C204 C205 C206 C207 0(3) . . . . ?
C205 C206 C207 C208 0(2) . . . . ?
C206 C207 C208 N209 176.5(12) . . . . ?
C206 C207 C208 C203 -1.3(19) . . . . ?
C208 N209 C201 Au2 173.0(7) . . . . ?
C208 N209 C201 N202 -0.2(12) . . . . ?
C208 N209 C210 C211 91.2(12) . . . . ?
C208 C203 C204 C205 -2.3(18) . . . . ?
C103 N102 C101 Au1 178.8(7) . . . . ?
C103 N102 C101 N109 -1.5(10) . . . . ?
C103 N102 C117 C119 -115.1(10) . . . . ?
C103 N102 C117 C118 118.0(10) . . . . ?
C103 C104 C105 C106 2.1(18) . . . . ?
C104 C103 C108 N109 179.2(9) . . . . ?
C104 C103 C108 C107 -1.2(15) . . . . ?
C104 C105 C106 C107 -2(2) . . . . ?
C105 C106 C107 C108 0.1(18) . . . . ?
C106 C107 C108 N109 -179.0(10) . . . . ?
C106 C107 C108 C103 1.4(15) . . . . ?
C108 N109 C101 Au1 -178.8(6) . . . . ?
C108 N109 C101 N102 1.5(10) . . . . ?
C108 N109 C110 C111 80.1(11) . . . . ?
C108 C103 C104 C105 -0.6(15) . . . . ?
C110 N109 C101 Au1 -0.3(12) . . . . ?
C110 N109 C101 N102 -180.0(8) . . . . ?
C110 N109 C108 C103 -179.4(8) . . . . ?
C110 N109 C108 C107 0.9(16) . . . . ?
C110 C111 C112 C113 176.4(9) . . . . ?
C111 N116 C115 C114 -2.4(17) . . . . ?
C111 C112 C113 C114 -0.2(15) . . . . ?
C112 C113 C114 C115 -1.5(16) . . . . ?
C113 C114 C115 N116 2.9(18) . . . . ?
C115 N116 C111 C110 -175.5(9) . . . . ?
C115 N116 C111 C112 0.5(15) . . . . ?
C117 N102 C101 Au1 -1.3(14) . . . . ?
C117 N102 C101 N109 178.4(8) . . . . ?
C117 N102 C103 C104 1.9(16) . . . . ?
C117 N102 C103 C108 -179.0(8) . . . . ?
C210 N209 C201 Au2 -5.6(14) . . . . ?
C210 N209 C201 N202 -178.8(9) . . . . ?
C210 N209 C208 C203 178.4(10) . . . . ?
C210 N209 C208 C207 0.3(19) . . . . ?
C210 C211 C212 C213 179.0(9) . . . . ?
C211 N216 C215 C214 -1.2(16) . . . . ?
C215 N216 C211 C210 -179.2(9) . . . . ?
C215 N216 C211 C212 -0.2(14) . . . . ?
C215 C214 C213 C212 -2.5(15) . . . . ?
C214 C213 C212 C211 1.2(15) . . . . ?
C217 N202 C201 Au2 8.3(15) . . . . ?
C217 N202 C201 N209 -179.0(9) . . . . ?
C217 N202 C203 C204 -5.6(19) . . . . ?
C217 N202 C203 C208 178.9(10) . . . . ?
C301 N309 C308 C307 -177.4(10) . . . . ?
C301 N309 C308 C303 -0.2(10) . . . . ?
C301 N309 C310 C311 -114.4(10) . . . . ?
C301 N302 C317 C318 109(3) . . . . ?
C301 N302 C317 C319 -119(4) . . . . ?
C301 N302 C303 C308 -0.1(10) . . . . ?
C301 N302 C303 C304 178.3(11) . . . . ?
C301 N302 C320 C321 74(5) . . . . ?
C301 N302 C320 C322 -91(4) . . . . ?
C308 N309 C301 Au3 176.7(6) . . . . ?
C308 N309 C301 N302 0.2(10) . . . . ?
C308 N309 C310 C311 71.2(11) . . . . ?
C308 C307 C306 C305 0.0(15) . . . . ?
C307 C308 C303 N302 177.7(9) . . . . ?
C307 C308 C303 C304 -0.9(15) . . . . ?
C307 C306 C305 C304 -0.4(16) . . . . ?
C306 C305 C304 C303 0.2(15) . . . . ?
C305 C304 C303 N302 -177.7(10) . . . . ?
C305 C304 C303 C308 0.4(15) . . . . ?
C303 N302 C317 C318 -79(3) . . . . ?
C303 N302 C317 C319 54(4) . . . . ?
C303 N302 C301 Au3 -176.3(7) . . . . ?
C303 N302 C301 N309 -0.1(10) . . . . ?
C303 N302 C320 C321 -103(5) . . . . ?
C303 N302 C320 C322 93(4) . . . . ?
C303 C308 C307 C306 0.6(14) . . . . ?
C310 N309 C301 Au3 1.6(13) . . . . ?
C310 N309 C301 N302 -174.9(8) . . . . ?
C310 N309 C308 C307 -2.3(15) . . . . ?
C310 N309 C308 C303 174.9(8) . . . . ?
C310 C311 C312 C313 176.8(10) . . . . ?
C311 N316 C315 C314 0.3(17) . . . . ?
C311 C312 C313 C314 2.5(18) . . . . ?
C312 C313 C314 C315 -1.9(19) . . . . ?
C313 C314 C315 N316 0.4(19) . . . . ?
C315 N316 C311 C310 -178.3(9) . . . . ?
C315 N316 C311 C312 0.4(15) . . . . ?
C320 N302 C301 Au3 6.3(16) . . . . ?
C320 N302 C301 N309 -177.4(11) . . . . ?
C320 N302 C303 C308 177.1(12) . . . . ?
C320 N302 C303 C304 -4.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_6
_database_code_depnum_ccdc_archive 'CCDC 2153521'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C115 H96 Au6 N24, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C116 H98 Au6 B2 Cl2 F8 N24'
_chemical_formula_weight         3254.50
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.44142(13)
_cell_length_b                   43.0804(4)
_cell_length_c                   17.47381(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.7197(7)
_cell_angle_gamma                90
_cell_volume                     10858.95(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32256
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.2980
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6208
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.509
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  88.00   0.50    0.92    --    0.00  38.00-180.00  182
  2  ω    -14.00  83.00   0.50    0.92    --    0.00  57.00 -60.00  194
  3  ω    -18.00   7.00   0.50    0.92    --    0.00  38.00 150.00   50
  4  ω     70.00 130.00   0.50    3.70    --   98.20 -30.00  60.00  120
  5  ω     51.00 121.00   0.50    3.70    --   98.20 -30.00 150.00  140
  6  ω     69.00 187.00   0.50    3.70    --   98.20  15.00 -90.00  236
  7  ω     43.00 133.00   0.50    3.70    --   98.20 -77.00 -60.00  180
  8  ω     12.00 125.00   0.50    3.70    --   98.20 -45.00  90.00  226
  9  ω    107.00 133.00   0.50    3.70    --   98.20  45.00 -60.00   52
 10  ω      9.00 144.00   0.50    3.70    --   98.20 -15.00 -90.00  270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0677356000
_diffrn_orient_matrix_UB_12      -0.0275733000
_diffrn_orient_matrix_UB_13      0.0081297000
_diffrn_orient_matrix_UB_21      -0.0062130000
_diffrn_orient_matrix_UB_22      0.0011580000
_diffrn_orient_matrix_UB_23      0.0877409000
_diffrn_orient_matrix_UB_31      -0.0822899000
_diffrn_orient_matrix_UB_32      -0.0227480000
_diffrn_orient_matrix_UB_33      -0.0053994000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18478
_reflns_number_total             21354
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.799
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         21354
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+47.2881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0985
_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
 F8-B2 = F5-B2 = F6-B2 = F7-B2
 1.45 with sigma of 0.02
 F5-F6 = F5-F7 = F5-F8 = F6-F7 = F6-F8 = F7-F8
 2.35 with sigma of 0.02
 F9-B3 = F12-B3 = F10-B3 = F11-B3
 1.35 with sigma of 0.02
 F9-F10 = F9-F11 = F9-F12 = F10-F11 = F10-F12 = F11-F12
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
F9 \\sim F10 \\sim F11 \\sim F12 \\sim B3: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
F5 \\sim F6 \\sim F7 \\sim F8 \\sim B2: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
N623 \\sim C618 \\sim C619 \\sim C620 \\sim C621 \\sim C622: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
N123 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
F5 \\sim F6 \\sim F7 \\sim F8 \\sim B2 \\sim F9 \\sim F10 \\sim F11 \\sim F12
\\sim B3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
4. Others
 Fixed Sof: F5(0.5) F6(0.5) F7(0.5) F8(0.5) B2(0.5) F9(0.5) F10(0.5) F11(0.5)
 F12(0.5) B3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), C117(H11C,H11D), C210(H21A,H21B), C217(H21C,H21D), C310(H31A,
 H31B), C317(H31C,H31D), C410(H41A,H41B), C417(H41C,H41D), C510(H51A,H51B),
 C517(H51C,H51D), C610(H61A,H61B), C617(H61C,H61D), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113),
 C114(H114), C115(H115), C119(H119), C120(H120), C121(H121), C122(H122),
 C204(H204), C205(H205), C206(H206), C207(H207), C212(H212), C213(H213),
 C214(H214), C215(H215), C219(H219), C220(H220), C221(H221), C222(H222),
 C304(H304), C305(H305), C306(H306), C307(H307), C312(H312), C313(H313),
 C314(H314), C315(H315), C319(H319), C320(H320), C321(H321), C322(H322),
 C404(H404), C405(H405), C406(H406), C407(H407), C412(H412), C413(H413),
 C414(H414), C415(H415), C419(H419), C420(H420), C421(H421), C422(H422),
 C504(H504), C505(H505), C506(H506), C507(H507), C512(H512), C513(H513),
 C514(H514), C515(H515), C519(H519), C520(H520), C521(H521), C522(H522),
 C604(H604), C605(H605), C606(H606), C607(H607), C612(H612), C613(H613),
 C614(H614), C615(H615), C619(H619), C620(H620), C621(H621), C622(H622)
;
_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 0.36638(2) 0.39137(2) 0.32921(2) 0.03157(6) Uani 1 1 d . . . . .
Au2 Au 0.26823(2) 0.33671(2) 0.26861(2) 0.03140(6) Uani 1 1 d . . . . .
Au3 Au 0.29784(2) 0.38524(2) 0.15603(2) 0.02985(6) Uani 1 1 d . . . . .
Au4 Au 0.22972(2) 0.43359(2) 0.25026(2) 0.03001(6) Uani 1 1 d . . . . .
Au5 Au 0.17672(2) 0.38330(2) 0.37147(2) 0.03075(6) Uani 1 1 d . . . . .
Au6 Au 0.10673(2) 0.37321(2) 0.21575(2) 0.03313(7) Uani 1 1 d . . . . .
N102 N 0.5460(4) 0.37492(12) 0.4156(3) 0.0341(11) Uani 1 1 d . . . . .
N109 N 0.5112(4) 0.42344(11) 0.4324(3) 0.0318(11) Uani 1 1 d . . . . .
N116 N 0.5830(5) 0.48030(15) 0.3800(4) 0.0534(16) Uani 1 1 d . . . . .
N123 N 0.6225(6) 0.35027(19) 0.2831(4) 0.0709(10) Uani 1 1 d . U . . .
N202 N 0.2889(4) 0.27011(12) 0.2153(3) 0.0389(12) Uani 1 1 d . . . . .
N209 N 0.2922(5) 0.27348(13) 0.3391(3) 0.0467(15) Uani 1 1 d . . . . .
N216 N 0.1954(5) 0.28702(16) 0.5263(4) 0.0529(16) Uani 1 1 d . . . . .
N223 N 0.4204(5) 0.25199(16) 0.0988(5) 0.0622(19) Uani 1 1 d . . . . .
N302 N 0.4337(4) 0.38172(12) 0.0274(3) 0.0334(11) Uani 1 1 d . . . . .
N309 N 0.2943(4) 0.39349(11) -0.0144(3) 0.0304(10) Uani 1 1 d . . . . .
N316 N 0.1767(5) 0.34313(15) -0.0185(4) 0.0559(17) Uani 1 1 d . . . . .
N323 N 0.6174(4) 0.41649(14) 0.0589(3) 0.0424(13) Uani 1 1 d . . . . .
N402 N 0.2871(4) 0.49672(11) 0.1926(3) 0.0315(11) Uani 1 1 d . . . . .
N409 N 0.1617(4) 0.50012(12) 0.2549(3) 0.0329(11) Uani 1 1 d . . . . .
N416 N 0.1905(5) 0.49964(17) 0.4133(4) 0.0570(18) Uani 1 1 d . . . . .
N423 N 0.2762(4) 0.48667(13) 0.0359(3) 0.0419(13) Uani 1 1 d . . . . .
N502 N 0.1615(4) 0.38683(13) 0.5431(3) 0.0355(12) Uani 1 1 d . . . . .
N509 N 0.0430(4) 0.36272(13) 0.4890(3) 0.0369(12) Uani 1 1 d . . . . .
N516 N -0.0859(5) 0.40589(16) 0.4479(5) 0.0636(19) Uani 1 1 d . . . . .
N523 N 0.4082(4) 0.39793(15) 0.5932(3) 0.0438(14) Uani 1 1 d . . . . .
N602 N -0.0272(4) 0.32827(13) 0.1382(4) 0.0417(13) Uani 1 1 d . . . . .
N609 N -0.0826(4) 0.37481(12) 0.1304(3) 0.0359(12) Uani 1 1 d . . . . .
N616 N -0.1155(4) 0.43142(14) 0.0212(3) 0.0431(13) Uani 1 1 d . . . . .
N623 N 0.0352(8) 0.2521(2) 0.2125(6) 0.1054(19) Uani 1 1 d . U . . .
C1 C 0.2398(4) 0.38526(13) 0.2659(3) 0.0290(12) Uani 1 1 d . . . . .
C101 C 0.4841(5) 0.39675(14) 0.3953(3) 0.0331(13) Uani 1 1 d . . . . .
C103 C 0.6133(5) 0.38679(15) 0.4672(4) 0.0368(14) Uani 1 1 d . . . . .
C104 C 0.6881(5) 0.37297(18) 0.5086(4) 0.0458(17) Uani 1 1 d . . . . .
H104 H 0.704674 0.352362 0.501244 0.055 Uiso 1 1 calc R U . . .
C105 C 0.7354(6) 0.3918(2) 0.5610(5) 0.057(2) Uani 1 1 d . . . . .
H105 H 0.784695 0.383397 0.590294 0.068 Uiso 1 1 calc R U . . .
C106 C 0.7126(6) 0.4226(2) 0.5716(4) 0.055(2) Uani 1 1 d . . . . .
H106 H 0.746445 0.434290 0.607802 0.066 Uiso 1 1 calc R U . . .
C107 C 0.6408(5) 0.43624(17) 0.5296(4) 0.0457(17) Uani 1 1 d . . . . .
H107 H 0.625875 0.457059 0.535815 0.055 Uiso 1 1 calc R U . . .
C108 C 0.5914(4) 0.41740(15) 0.4771(4) 0.0358(14) Uani 1 1 d . . . . .
C110 C 0.4570(5) 0.45160(15) 0.4349(4) 0.0408(15) Uani 1 1 d . . . . .
H11A H 0.454846 0.458213 0.487869 0.049 Uiso 1 1 calc R U . . .
H11B H 0.393975 0.446939 0.416785 0.049 Uiso 1 1 calc R U . . .
C111 C 0.4924(5) 0.47838(14) 0.3882(4) 0.0359(14) Uani 1 1 d . . . . .
C112 C 0.4309(5) 0.49993(16) 0.3579(4) 0.0424(15) Uani 1 1 d . . . . .
H112 H 0.367598 0.497624 0.363500 0.051 Uiso 1 1 calc R U . . .
C113 C 0.4653(6) 0.52544(17) 0.3185(4) 0.0515(19) Uani 1 1 d . . . . .
H113 H 0.425297 0.540578 0.298235 0.062 Uiso 1 1 calc R U . . .
C114 C 0.5596(6) 0.52765(16) 0.3104(4) 0.0456(17) Uani 1 1 d . . . . .
H114 H 0.584820 0.544323 0.284829 0.055 Uiso 1 1 calc R U . . .
C115 C 0.6147(6) 0.50466(18) 0.3412(5) 0.054(2) Uani 1 1 d . . . . .
H115 H 0.678158 0.505943 0.334748 0.064 Uiso 1 1 calc R U . . .
C117 C 0.5345(8) 0.3421(2) 0.3964(5) 0.0680(11) Uani 1 1 d . U . . .
H11C H 0.468617 0.337611 0.392492 0.082 Uiso 1 1 calc R U . . .
H11D H 0.561019 0.329970 0.438748 0.082 Uiso 1 1 calc R U . . .
C118 C 0.5758(8) 0.3311(2) 0.3249(5) 0.0699(10) Uani 1 1 d . U . . .
C119 C 0.5527(8) 0.3014(2) 0.2996(5) 0.0723(10) Uani 1 1 d . U . . .
H119 H 0.513793 0.288759 0.326997 0.087 Uiso 1 1 calc R U . . .
C120 C 0.5900(8) 0.2909(2) 0.2307(5) 0.0737(10) Uani 1 1 d . U . . .
H120 H 0.576256 0.271153 0.211655 0.088 Uiso 1 1 calc R U . . .
C121 C 0.6472(8) 0.3106(2) 0.1926(6) 0.0734(11) Uani 1 1 d . U . . .
H121 H 0.676107 0.303954 0.149062 0.088 Uiso 1 1 calc R U . . .
C122 C 0.6605(8) 0.3392(2) 0.2190(5) 0.0723(10) Uani 1 1 d . U . . .
H122 H 0.698052 0.352392 0.191970 0.087 Uiso 1 1 calc R U . . .
C201 C 0.2874(5) 0.29037(15) 0.2743(4) 0.0388(15) Uani 1 1 d . . . . .
C203 C 0.2928(6) 0.23981(15) 0.2437(4) 0.0460(17) Uani 1 1 d . . . . .
C204 C 0.2938(6) 0.21130(16) 0.2065(5) 0.053(2) Uani 1 1 d . . . . .
H204 H 0.292511 0.209694 0.153340 0.063 Uiso 1 1 calc R U . . .
C205 C 0.2967(8) 0.18514(18) 0.2542(5) 0.072(3) Uani 1 1 d . . . . .
H205 H 0.296787 0.165485 0.232188 0.087 Uiso 1 1 calc R U . . .
C206 C 0.2996(9) 0.18780(19) 0.3325(6) 0.082(3) Uani 1 1 d . . . . .
H206 H 0.302133 0.169794 0.361898 0.099 Uiso 1 1 calc R U . . .
C207 C 0.2988(8) 0.21581(19) 0.3690(5) 0.072(3) Uani 1 1 d . . . . .
H207 H 0.300741 0.217314 0.422154 0.086 Uiso 1 1 calc R U . . .
C208 C 0.2949(6) 0.24212(17) 0.3221(4) 0.052(2) Uani 1 1 d . . . . .
C210 C 0.2865(6) 0.28604(17) 0.4163(4) 0.0481(18) Uani 1 1 d . . . . .
H21A H 0.300928 0.308021 0.415057 0.058 Uiso 1 1 calc R U . . .
H21B H 0.333323 0.276049 0.449463 0.058 Uiso 1 1 calc R U . . .
C211 C 0.1934(6) 0.28192(14) 0.4505(4) 0.0429(16) Uani 1 1 d . . . . .
C212 C 0.1127(7) 0.2749(2) 0.4081(5) 0.062(2) Uani 1 1 d . . . . .
H212 H 0.113032 0.271937 0.355373 0.075 Uiso 1 1 calc R U . . .
C213 C 0.0321(7) 0.2724(2) 0.4464(6) 0.072(3) Uani 1 1 d . . . . .
H213 H -0.022908 0.267307 0.419513 0.086 Uiso 1 1 calc R U . . .
C214 C 0.0320(6) 0.27747(18) 0.5234(6) 0.059(2) Uani 1 1 d . . . . .
H214 H -0.022431 0.276145 0.549618 0.071 Uiso 1 1 calc R U . . .
C215 C 0.1150(6) 0.2845(2) 0.5611(5) 0.062(2) Uani 1 1 d . . . . .
H215 H 0.115417 0.287803 0.613716 0.075 Uiso 1 1 calc R U . . .
C217 C 0.2816(5) 0.27885(15) 0.1348(4) 0.0418(15) Uani 1 1 d . . . . .
H21C H 0.256615 0.299727 0.130845 0.050 Uiso 1 1 calc R U . . .
H21D H 0.237709 0.265058 0.108312 0.050 Uiso 1 1 calc R U . . .
C218 C 0.3713(5) 0.27785(16) 0.0950(4) 0.0443(16) Uani 1 1 d . . . . .
C219 C 0.3948(6) 0.30226(19) 0.0487(5) 0.059(2) Uani 1 1 d . . . . .
H219 H 0.358549 0.320104 0.045568 0.071 Uiso 1 1 calc R U . . .
C220 C 0.4731(7) 0.2996(2) 0.0071(7) 0.075(3) Uani 1 1 d . . . . .
H220 H 0.490135 0.315737 -0.024818 0.090 Uiso 1 1 calc R U . . .
C221 C 0.5256(6) 0.2733(2) 0.0130(6) 0.072(3) Uani 1 1 d . . . . .
H221 H 0.578817 0.271275 -0.014600 0.086 Uiso 1 1 calc R U . . .
C222 C 0.4988(7) 0.2502(2) 0.0597(6) 0.069(2) Uani 1 1 d . . . . .
H222 H 0.535519 0.232528 0.065043 0.083 Uiso 1 1 calc R U . . .
C301 C 0.3462(4) 0.38678(13) 0.0503(3) 0.0308(12) Uani 1 1 d . . . . .
C303 C 0.4365(5) 0.38472(14) -0.0512(4) 0.0335(13) Uani 1 1 d . . . . .
C304 C 0.5089(5) 0.38234(17) -0.1006(4) 0.0428(16) Uani 1 1 d . . . . .
H304 H 0.569011 0.377795 -0.082668 0.051 Uiso 1 1 calc R U . . .
C305 C 0.4871(6) 0.38707(17) -0.1780(4) 0.0457(17) Uani 1 1 d . . . . .
H305 H 0.533532 0.385439 -0.212936 0.055 Uiso 1 1 calc R U . . .
C306 C 0.3964(5) 0.39427(15) -0.2045(4) 0.0407(15) Uani 1 1 d . . . . .
H306 H 0.384156 0.397278 -0.256705 0.049 Uiso 1 1 calc R U . . .
C307 C 0.3253(5) 0.39699(14) -0.1556(4) 0.0358(14) Uani 1 1 d . . . . .
H307 H 0.265331 0.401945 -0.173114 0.043 Uiso 1 1 calc R U . . .
C308 C 0.3479(5) 0.39191(13) -0.0779(3) 0.0323(13) Uani 1 1 d . . . . .
C310 C 0.1950(4) 0.39905(14) -0.0159(4) 0.0333(13) Uani 1 1 d . . . . .
H31A H 0.179410 0.414551 -0.054674 0.040 Uiso 1 1 calc R U . . .
H31B H 0.178922 0.407445 0.033222 0.040 Uiso 1 1 calc R U . . .
C311 C 0.1376(5) 0.37036(15) -0.0325(3) 0.0343(13) Uani 1 1 d . . . . .
C312 C 0.0458(5) 0.37407(18) -0.0589(4) 0.0412(15) Uani 1 1 d . . . . .
H312 H 0.020819 0.393709 -0.067821 0.049 Uiso 1 1 calc R U . . .
C313 C -0.0074(6) 0.3475(2) -0.0715(4) 0.0522(19) Uani 1 1 d . . . . .
H313 H -0.069215 0.348943 -0.088691 0.063 Uiso 1 1 calc R U . . .
C314 C 0.0338(7) 0.3190(2) -0.0580(5) 0.061(2) Uani 1 1 d . . . . .
H314 H 0.000535 0.300752 -0.066775 0.073 Uiso 1 1 calc R U . . .
C315 C 0.1244(7) 0.3180(2) -0.0315(6) 0.071(3) Uani 1 1 d . . . . .
H315 H 0.151091 0.298680 -0.022060 0.085 Uiso 1 1 calc R U . . .
C317 C 0.5121(5) 0.37450(16) 0.0809(4) 0.0411(15) Uani 1 1 d . . . . .
H31C H 0.554961 0.361021 0.055668 0.049 Uiso 1 1 calc R U . . .
H31D H 0.489500 0.363322 0.124483 0.049 Uiso 1 1 calc R U . . .
C318 C 0.5627(4) 0.40286(17) 0.1090(4) 0.0399(15) Uani 1 1 d . . . . .
C319 C 0.5546(5) 0.41371(19) 0.1827(4) 0.0487(17) Uani 1 1 d . . . . .
H319 H 0.515104 0.403868 0.215508 0.058 Uiso 1 1 calc R U . . .
C320 C 0.6057(6) 0.4394(2) 0.2077(5) 0.0542(19) Uani 1 1 d . . . . .
H320 H 0.601590 0.446762 0.257423 0.065 Uiso 1 1 calc R U . . .
C321 C 0.6630(5) 0.45374(19) 0.1570(5) 0.0526(19) Uani 1 1 d . . . . .
H321 H 0.698371 0.470958 0.171718 0.063 Uiso 1 1 calc R U . . .
C322 C 0.6660(5) 0.44164(18) 0.0834(5) 0.0486(18) Uani 1 1 d . . . . .
H322 H 0.703675 0.451440 0.049119 0.058 Uiso 1 1 calc R U . . .
C401 C 0.2249(4) 0.47991(14) 0.2319(3) 0.0314(12) Uani 1 1 d . . . . .
C403 C 0.2626(4) 0.52773(14) 0.1919(3) 0.0320(13) Uani 1 1 d . . . . .
C404 C 0.3020(5) 0.55400(15) 0.1599(4) 0.0403(15) Uani 1 1 d . . . . .
H404 H 0.354955 0.552672 0.131752 0.048 Uiso 1 1 calc R U . . .
C405 C 0.2593(5) 0.58179(15) 0.1720(4) 0.0443(16) Uani 1 1 d . . . . .
H405 H 0.284281 0.599712 0.151608 0.053 Uiso 1 1 calc R U . . .
C406 C 0.1796(5) 0.58424(16) 0.2136(5) 0.0463(17) Uani 1 1 d . . . . .
H406 H 0.153669 0.603712 0.220867 0.056 Uiso 1 1 calc R U . . .
C407 C 0.1385(5) 0.55855(15) 0.2442(4) 0.0409(15) Uani 1 1 d . . . . .
H407 H 0.084687 0.560104 0.271190 0.049 Uiso 1 1 calc R U . . .
C408 C 0.1815(4) 0.53013(14) 0.2328(4) 0.0317(13) Uani 1 1 d . . . . .
C410 C 0.0856(5) 0.49120(16) 0.3024(4) 0.0372(14) Uani 1 1 d . . . . .
H41A H 0.058102 0.472195 0.282059 0.045 Uiso 1 1 calc R U . . .
H41B H 0.038477 0.507235 0.298789 0.045 Uiso 1 1 calc R U . . .
C411 C 0.1142(5) 0.48623(14) 0.3858(4) 0.0346(13) Uani 1 1 d . . . . .
C412 C 0.0607(7) 0.4679(3) 0.4289(5) 0.082(3) Uani 1 1 d . . . . .
H412 H 0.009386 0.457700 0.406590 0.098 Uiso 1 1 calc R U . . .
C413 C 0.0830(7) 0.4644(3) 0.5062(6) 0.085(4) Uani 1 1 d . . . . .
H413 H 0.046172 0.452275 0.536566 0.102 Uiso 1 1 calc R U . . .
C414 C 0.1584(6) 0.47880(19) 0.5369(4) 0.0516(19) Uani 1 1 d . . . . .
H414 H 0.173818 0.477703 0.589098 0.062 Uiso 1 1 calc R U . . .
C415 C 0.2116(7) 0.4952(2) 0.4880(5) 0.062(2) Uani 1 1 d . . . . .
H415 H 0.266485 0.503846 0.508241 0.075 Uiso 1 1 calc R U . . .
C417 C 0.3662(4) 0.48359(15) 0.1578(4) 0.0354(13) Uani 1 1 d . . . . .
H41C H 0.378876 0.463398 0.180488 0.043 Uiso 1 1 calc R U . . .
H41D H 0.419554 0.496703 0.169870 0.043 Uiso 1 1 calc R U . . .
C418 C 0.3561(5) 0.47981(14) 0.0717(4) 0.0350(13) Uani 1 1 d . . . . .
C419 C 0.4321(5) 0.46859(15) 0.0336(4) 0.0409(15) Uani 1 1 d . . . . .
H419 H 0.488244 0.464472 0.060027 0.049 Uiso 1 1 calc R U . . .
C420 C 0.4213(6) 0.46377(17) -0.0451(4) 0.0487(18) Uani 1 1 d . . . . .
H420 H 0.470044 0.455791 -0.071901 0.058 Uiso 1 1 calc R U . . .
C421 C 0.3387(6) 0.47077(16) -0.0831(4) 0.0454(17) Uani 1 1 d . . . . .
H421 H 0.330869 0.467933 -0.135786 0.054 Uiso 1 1 calc R U . . .
C422 C 0.2670(6) 0.48218(17) -0.0411(4) 0.0466(17) Uani 1 1 d . . . . .
H422 H 0.210704 0.486924 -0.066455 0.056 Uiso 1 1 calc R U . . .
C501 C 0.1220(5) 0.37827(15) 0.4757(3) 0.0343(13) Uani 1 1 d . . . . .
C503 C 0.1068(5) 0.37717(16) 0.6022(4) 0.0429(16) Uani 1 1 d . . . . .
C504 C 0.1173(7) 0.3801(2) 0.6809(4) 0.054(2) Uani 1 1 d . . . . .
H504 H 0.167901 0.390169 0.704498 0.065 Uiso 1 1 calc R U . . .
C505 C 0.0476(8) 0.3669(2) 0.7229(5) 0.068(3) Uani 1 1 d . . . . .
H505 H 0.051883 0.368522 0.776024 0.082 Uiso 1 1 calc R U . . .
C506 C -0.0267(7) 0.3518(2) 0.6891(5) 0.062(2) Uani 1 1 d . . . . .
H506 H -0.070832 0.343291 0.719978 0.075 Uiso 1 1 calc R U . . .
C507 C -0.0386(6) 0.34868(18) 0.6101(5) 0.053(2) Uani 1 1 d . . . . .
H507 H -0.089571 0.338523 0.587356 0.064 Uiso 1 1 calc R U . . .
C508 C 0.0301(5) 0.36160(16) 0.5672(4) 0.0424(16) Uani 1 1 d . . . . .
C510 C -0.0246(5) 0.35352(17) 0.4298(4) 0.0442(16) Uani 1 1 d . . . . .
H51A H -0.060256 0.336165 0.448021 0.053 Uiso 1 1 calc R U . . .
H51B H 0.007327 0.346609 0.385257 0.053 Uiso 1 1 calc R U . . .
C511 C -0.0903(5) 0.37986(17) 0.4065(4) 0.0437(16) Uani 1 1 d . . . . .
C512 C -0.1538(6) 0.3756(2) 0.3472(5) 0.062(2) Uani 1 1 d . . . . .
H512 H -0.156961 0.356924 0.320639 0.075 Uiso 1 1 calc R U . . .
C513 C -0.2135(7) 0.3998(3) 0.3272(6) 0.080(3) Uani 1 1 d . . . . .
H513 H -0.257466 0.397682 0.286923 0.096 Uiso 1 1 calc R U . . .
C514 C -0.2067(7) 0.4271(2) 0.3681(7) 0.077(3) Uani 1 1 d . . . . .
H514 H -0.243824 0.444011 0.354068 0.092 Uiso 1 1 calc R U . . .
C515 C -0.1453(7) 0.4291(2) 0.4291(7) 0.072(3) Uani 1 1 d . . . . .
H515 H -0.144177 0.447061 0.458808 0.087 Uiso 1 1 calc R U . . .
C517 C 0.2481(5) 0.40325(16) 0.5536(4) 0.0405(15) Uani 1 1 d . . . . .
H51C H 0.243386 0.417775 0.595608 0.049 Uiso 1 1 calc R U . . .
H51D H 0.258304 0.415205 0.507675 0.049 Uiso 1 1 calc R U . . .
C518 C 0.3316(5) 0.38250(16) 0.5701(3) 0.0375(14) Uani 1 1 d . . . . .
C519 C 0.3284(5) 0.35096(17) 0.5610(4) 0.0459(16) Uani 1 1 d . . . . .
H519 H 0.273801 0.341155 0.544158 0.055 Uiso 1 1 calc R U . . .
C520 C 0.4086(6) 0.33388(19) 0.5776(5) 0.057(2) Uani 1 1 d . . . . .
H520 H 0.408572 0.312382 0.572808 0.068 Uiso 1 1 calc R U . . .
C521 C 0.4886(6) 0.3495(2) 0.6014(5) 0.055(2) Uani 1 1 d . . . . .
H521 H 0.543454 0.338829 0.612584 0.067 Uiso 1 1 calc R U . . .
C522 C 0.4850(6) 0.3813(2) 0.6082(4) 0.0502(18) Uani 1 1 d . . . . .
H522 H 0.538898 0.391698 0.624101 0.060 Uiso 1 1 calc R U . . .
C601 C -0.0120(5) 0.35828(15) 0.1613(4) 0.0376(14) Uani 1 1 d . . . . .
C603 C -0.1065(5) 0.32619(16) 0.0907(4) 0.0414(15) Uani 1 1 d . . . . .
C604 C -0.1480(5) 0.30137(18) 0.0515(5) 0.0489(18) Uani 1 1 d . . . . .
H604 H -0.125547 0.281225 0.057096 0.059 Uiso 1 1 calc R U . . .
C605 C -0.2238(5) 0.30810(18) 0.0042(5) 0.0522(19) Uani 1 1 d . . . . .
H605 H -0.252603 0.292171 -0.023859 0.063 Uiso 1 1 calc R U . . .
C606 C -0.2588(5) 0.33822(18) -0.0030(4) 0.0475(17) Uani 1 1 d . . . . .
H606 H -0.310493 0.341699 -0.035711 0.057 Uiso 1 1 calc R U . . .
C607 C -0.2197(5) 0.36294(17) 0.0364(4) 0.0431(16) Uani 1 1 d . . . . .
H607 H -0.243071 0.382981 0.031357 0.052 Uiso 1 1 calc R U . . .
C608 C -0.1418(5) 0.35593(16) 0.0849(4) 0.0380(14) Uani 1 1 d . . . . .
C610 C -0.0980(5) 0.40788(15) 0.1466(4) 0.0399(15) Uani 1 1 d . . . . .
H61A H -0.067692 0.413154 0.195608 0.048 Uiso 1 1 calc R U . . .
H61B H -0.163914 0.411600 0.150162 0.048 Uiso 1 1 calc R U . . .
C611 C -0.0611(5) 0.42843(15) 0.0853(4) 0.0373(14) Uani 1 1 d . . . . .
C612 C 0.0234(5) 0.44335(16) 0.0969(4) 0.0430(16) Uani 1 1 d . . . . .
H612 H 0.057736 0.441329 0.143047 0.052 Uiso 1 1 calc R U . . .
C613 C 0.0553(5) 0.46118(16) 0.0386(5) 0.0491(18) Uani 1 1 d . . . . .
H613 H 0.111776 0.471469 0.044588 0.059 Uiso 1 1 calc R U . . .
C614 C 0.0017(5) 0.46368(17) -0.0297(5) 0.0478(17) Uani 1 1 d . . . . .
H614 H 0.022403 0.474944 -0.070982 0.057 Uiso 1 1 calc R U . . .
C615 C -0.0820(6) 0.44900(17) -0.0338(4) 0.0467(17) Uani 1 1 d . . . . .
H615 H -0.118622 0.451433 -0.078612 0.056 Uiso 1 1 calc R U . . .
C617 C 0.0315(6) 0.30219(18) 0.1594(6) 0.062(2) Uani 1 1 d . . . . .
H61C H 0.086536 0.309901 0.187232 0.074 Uiso 1 1 calc R U . . .
H61D H 0.051329 0.292320 0.113059 0.074 Uiso 1 1 calc R U . . .
C618 C -0.0129(11) 0.2783(3) 0.2073(8) 0.1050(19) Uani 1 1 d . U . . .
C619 C -0.0912(11) 0.2841(3) 0.2447(7) 0.1056(19) Uani 1 1 d . U . . .
H619 H -0.117383 0.303802 0.243454 0.127 Uiso 1 1 calc R U . . .
C620 C -0.1335(11) 0.2594(3) 0.2865(7) 0.1062(19) Uani 1 1 d . U . . .
H620 H -0.188692 0.261805 0.311182 0.127 Uiso 1 1 calc R U . . .
C621 C -0.0850(11) 0.2321(3) 0.2865(7) 0.1061(19) Uani 1 1 d . U . . .
H621 H -0.109915 0.214823 0.309917 0.127 Uiso 1 1 calc R U . . .
C622 C -0.0001(11) 0.2290(3) 0.2530(7) 0.1060(19) Uani 1 1 d . U . . .
H622 H 0.032718 0.210545 0.258946 0.127 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4428(5) 0.70360(14) 0.2173(5) 0.230(2) Uani 1 1 d . U . . .
Cl2 Cl 0.2856(5) 0.66501(14) 0.2357(5) 0.223(2) Uani 1 1 d . U . . .
C2 C 0.3341(17) 0.7022(5) 0.2458(17) 0.226(3) Uani 1 1 d . U . . .
H2A H 0.296298 0.716798 0.215833 0.272 Uiso 1 1 calc R U . . .
H2B H 0.333436 0.708423 0.299062 0.272 Uiso 1 1 calc R U . . .
F1 F -0.1292(3) 0.56023(13) 0.1805(3) 0.0641(13) Uani 1 1 d . . . . .
F2 F -0.2318(3) 0.55107(12) 0.2714(3) 0.0599(12) Uani 1 1 d . . . . .
F3 F -0.1589(5) 0.51071(13) 0.2172(4) 0.099(2) Uani 1 1 d . . . . .
F4 F -0.0793(3) 0.54316(11) 0.2980(2) 0.0526(11) Uani 1 1 d . . . . .
B1 B -0.1490(6) 0.5413(2) 0.2415(5) 0.0456(19) Uani 1 1 d . . . . .
F5 F 0.7327(10) 0.2372(3) -0.0359(7) 0.1049(18) Uiso 0.5 1 d D U P A 1
F6 F 0.6670(8) 0.2012(3) 0.0444(8) 0.1012(19) Uiso 0.5 1 d D U P A 1
F7 F 0.8098(9) 0.1917(3) -0.0068(8) 0.1036(18) Uiso 0.5 1 d D U P A 1
F8 F 0.7929(9) 0.2294(3) 0.0870(7) 0.107(2) Uiso 0.5 1 d D U P A 1
B2 B 0.7507(13) 0.2149(4) 0.0234(11) 0.1037(17) Uiso 0.5 1 d D U P A 1
F9 F 0.6638(8) 0.2075(3) -0.0028(8) 0.1008(18) Uiso 0.5 1 d D U P B 2
F10 F 0.7900(9) 0.1946(3) -0.0727(8) 0.1051(19) Uiso 0.5 1 d D U P B 2
F11 F 0.7195(10) 0.2428(3) -0.0885(8) 0.106(2) Uiso 0.5 1 d D U P B 2
F12 F 0.8055(9) 0.2303(3) 0.0231(7) 0.1052(18) Uiso 0.5 1 d D U P B 2
B3 B 0.7448(13) 0.2187(4) -0.0339(11) 0.1038(17) Uiso 0.5 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 Au2 2.9210(3) . ?
Au1 Au3 3.1500(3) . ?
Au1 Au4 2.9746(3) . ?
Au1 Au5 2.8914(4) . ?
Au1 C1 2.108(6) . ?
Au1 C101 2.023(7) . ?
Au2 Au3 2.9161(3) . ?
Au2 Au5 3.0382(4) . ?
Au2 Au6 2.9258(4) . ?
Au2 C1 2.131(6) . ?
Au2 C201 2.017(6) . ?
Au3 Au4 2.8585(3) . ?
Au3 Au6 3.0411(4) . ?
Au3 C1 2.131(6) . ?
Au3 C301 2.008(6) . ?
Au4 Au5 3.1496(3) . ?
Au4 Au6 3.1911(3) . ?
Au4 C1 2.104(6) . ?
Au4 C401 2.022(6) . ?
Au5 Au6 2.8901(3) . ?
Au5 C1 2.097(6) . ?
Au5 C501 2.030(6) . ?
Au6 C1 2.138(6) . ?
Au6 C601 2.026(7) . ?
N102 C101 1.334(8) . ?
N102 C103 1.391(8) . ?
N102 C117 1.461(10) . ?
N109 C101 1.368(8) . ?
N109 C108 1.390(8) . ?
N109 C110 1.446(8) . ?
N116 C111 1.325(9) . ?
N116 C115 1.342(9) . ?
N123 C118 1.312(13) . ?
N123 C122 1.358(12) . ?
N202 C201 1.352(8) . ?
N202 C203 1.397(8) . ?
N202 C217 1.454(8) . ?
N209 C201 1.345(8) . ?
N209 C208 1.384(9) . ?
N209 C210 1.460(9) . ?
N216 C211 1.341(9) . ?
N216 C215 1.340(11) . ?
N223 C218 1.320(10) . ?
N223 C222 1.353(11) . ?
N302 C301 1.360(8) . ?
N302 C303 1.382(8) . ?
N302 C317 1.468(8) . ?
N309 C301 1.357(8) . ?
N309 C308 1.385(8) . ?
N309 C310 1.453(8) . ?
N316 C311 1.319(9) . ?
N316 C315 1.333(10) . ?
N323 C318 1.342(9) . ?
N323 C322 1.349(10) . ?
N402 C401 1.364(8) . ?
N402 C403 1.382(8) . ?
N402 C417 1.436(8) . ?
N409 C401 1.337(8) . ?
N409 C408 1.383(8) . ?
N409 C410 1.458(8) . ?
N416 C411 1.314(9) . ?
N416 C415 1.341(10) . ?
N423 C418 1.320(9) . ?
N423 C422 1.359(9) . ?
N502 C501 1.337(8) . ?
N502 C503 1.393(9) . ?
N502 C517 1.441(9) . ?
N509 C501 1.353(9) . ?
N509 C508 1.388(9) . ?
N509 C510 1.444(9) . ?
N516 C511 1.334(10) . ?
N516 C515 1.349(11) . ?
N523 C518 1.337(9) . ?
N523 C522 1.337(10) . ?
N602 C601 1.369(9) . ?
N602 C603 1.385(9) . ?
N602 C617 1.445(9) . ?
N609 C601 1.336(8) . ?
N609 C608 1.400(8) . ?
N609 C610 1.472(8) . ?
N616 C611 1.343(8) . ?
N616 C615 1.333(9) . ?
N623 C618 1.329(17) . ?
N623 C622 1.335(15) . ?
C103 C104 1.404(9) . ?
C103 C108 1.369(9) . ?
C104 H104 0.9300 . ?
C104 C105 1.379(11) . ?
C105 H105 0.9300 . ?
C105 C106 1.382(12) . ?
C106 H106 0.9300 . ?
C106 C107 1.373(11) . ?
C107 H107 0.9300 . ?
C107 C108 1.395(9) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.516(9) . ?
C111 C112 1.373(9) . ?
C112 H112 0.9300 . ?
C112 C113 1.400(10) . ?
C113 H113 0.9300 . ?
C113 C114 1.379(12) . ?
C114 H114 0.9300 . ?
C114 C115 1.365(10) . ?
C115 H115 0.9300 . ?
C117 H11C 0.9700 . ?
C117 H11D 0.9700 . ?
C117 C118 1.487(12) . ?
C118 C119 1.390(14) . ?
C119 H119 0.9300 . ?
C119 C120 1.416(13) . ?
C120 H120 0.9300 . ?
C120 C121 1.379(14) . ?
C121 H121 0.9300 . ?
C121 C122 1.325(13) . ?
C122 H122 0.9300 . ?
C203 C204 1.390(10) . ?
C203 C208 1.372(10) . ?
C204 H204 0.9300 . ?
C204 C205 1.401(11) . ?
C205 H205 0.9300 . ?
C205 C206 1.372(13) . ?
C206 H206 0.9300 . ?
C206 C207 1.365(12) . ?
C207 H207 0.9300 . ?
C207 C208 1.399(10) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C210 C211 1.509(11) . ?
C211 C212 1.384(11) . ?
C212 H212 0.9300 . ?
C212 C213 1.374(14) . ?
C213 H213 0.9300 . ?
C213 C214 1.364(13) . ?
C214 H214 0.9300 . ?
C214 C215 1.374(12) . ?
C215 H215 0.9300 . ?
C217 H21C 0.9700 . ?
C217 H21D 0.9700 . ?
C217 C218 1.500(10) . ?
C218 C219 1.380(11) . ?
C219 H219 0.9300 . ?
C219 C220 1.378(13) . ?
C220 H220 0.9300 . ?
C220 C221 1.366(14) . ?
C221 H221 0.9300 . ?
C221 C222 1.356(14) . ?
C222 H222 0.9300 . ?
C303 C304 1.391(10) . ?
C303 C308 1.377(9) . ?
C304 H304 0.9300 . ?
C304 C305 1.389(10) . ?
C305 H305 0.9300 . ?
C305 C306 1.403(10) . ?
C306 H306 0.9300 . ?
C306 C307 1.372(10) . ?
C307 H307 0.9300 . ?
C307 C308 1.398(8) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C310 C311 1.509(9) . ?
C311 C312 1.393(9) . ?
C312 H312 0.9300 . ?
C312 C313 1.389(10) . ?
C313 H313 0.9300 . ?
C313 C314 1.382(13) . ?
C314 H314 0.9300 . ?
C314 C315 1.367(13) . ?
C315 H315 0.9300 . ?
C317 H31C 0.9700 . ?
C317 H31D 0.9700 . ?
C317 C318 1.494(10) . ?
C318 C319 1.381(10) . ?
C319 H319 0.9300 . ?
C319 C320 1.387(11) . ?
C320 H320 0.9300 . ?
C320 C321 1.387(12) . ?
C321 H321 0.9300 . ?
C321 C322 1.389(12) . ?
C322 H322 0.9300 . ?
C403 C404 1.396(9) . ?
C403 C408 1.405(9) . ?
C404 H404 0.9300 . ?
C404 C405 1.368(9) . ?
C405 H405 0.9300 . ?
C405 C406 1.394(10) . ?
C406 H406 0.9300 . ?
C406 C407 1.377(10) . ?
C407 H407 0.9300 . ?
C407 C408 1.392(9) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C410 C411 1.512(9) . ?
C411 C412 1.359(10) . ?
C412 H412 0.9300 . ?
C412 C413 1.380(13) . ?
C413 H413 0.9300 . ?
C413 C414 1.342(13) . ?
C414 H414 0.9300 . ?
C414 C415 1.372(11) . ?
C415 H415 0.9300 . ?
C417 H41C 0.9700 . ?
C417 H41D 0.9700 . ?
C417 C418 1.513(9) . ?
C418 C419 1.397(9) . ?
C419 H419 0.9300 . ?
C419 C420 1.393(10) . ?
C420 H420 0.9300 . ?
C420 C421 1.371(11) . ?
C421 H421 0.9300 . ?
C421 C422 1.387(10) . ?
C422 H422 0.9300 . ?
C503 C504 1.383(10) . ?
C503 C508 1.409(11) . ?
C504 H504 0.9300 . ?
C504 C505 1.393(13) . ?
C505 H505 0.9300 . ?
C505 C506 1.366(14) . ?
C506 H506 0.9300 . ?
C506 C507 1.388(12) . ?
C507 H507 0.9300 . ?
C507 C508 1.388(10) . ?
C510 H51A 0.9700 . ?
C510 H51B 0.9700 . ?
C510 C511 1.523(10) . ?
C511 C512 1.363(11) . ?
C512 H512 0.9300 . ?
C512 C513 1.388(14) . ?
C513 H513 0.9300 . ?
C513 C514 1.376(15) . ?
C514 H514 0.9300 . ?
C514 C515 1.356(15) . ?
C515 H515 0.9300 . ?
C517 H51C 0.9700 . ?
C517 H51D 0.9700 . ?
C517 C518 1.517(10) . ?
C518 C519 1.368(10) . ?
C519 H519 0.9300 . ?
C519 C520 1.392(11) . ?
C520 H520 0.9300 . ?
C520 C521 1.384(12) . ?
C521 H521 0.9300 . ?
C521 C522 1.372(12) . ?
C522 H522 0.9300 . ?
C603 C604 1.391(10) . ?
C603 C608 1.381(9) . ?
C604 H604 0.9300 . ?
C604 C605 1.370(11) . ?
C605 H605 0.9300 . ?
C605 C606 1.397(11) . ?
C606 H606 0.9300 . ?
C606 C607 1.375(10) . ?
C607 H607 0.9300 . ?
C607 C608 1.409(9) . ?
C610 H61A 0.9700 . ?
C610 H61B 0.9700 . ?
C610 C611 1.506(9) . ?
C611 C612 1.386(10) . ?
C612 H612 0.9300 . ?
C612 C613 1.372(10) . ?
C613 H613 0.9300 . ?
C613 C614 1.396(11) . ?
C614 H614 0.9300 . ?
C614 C615 1.363(11) . ?
C615 H615 0.9300 . ?
C617 H61C 0.9700 . ?
C617 H61D 0.9700 . ?
C617 C618 1.490(16) . ?
C618 C619 1.36(2) . ?
C619 H619 0.9300 . ?
C619 C620 1.442(17) . ?
C620 H620 0.9300 . ?
C620 C621 1.370(18) . ?
C621 H621 0.9300 . ?
C621 C622 1.39(2) . ?
C622 H622 0.9300 . ?
Cl1 C2 1.67(2) . ?
Cl2 C2 1.75(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
F1 B1 1.383(10) . ?
F2 B1 1.392(10) . ?
F3 B1 1.390(11) . ?
F4 B1 1.379(9) . ?
F5 B2 1.428(17) . ?
F6 B2 1.410(17) . ?
F7 B2 1.432(17) . ?
F8 B2 1.390(17) . ?
F9 B3 1.399(17) . ?
F10 B3 1.416(17) . ?
F11 B3 1.443(17) . ?
F12 B3 1.388(17) . ?

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
Au2 Au1 Au3 57.264(8) . . ?
Au2 Au1 Au4 91.429(10) . . ?
Au4 Au1 Au3 55.555(8) . . ?
Au5 Au1 Au2 63.024(9) . . ?
Au5 Au1 Au3 88.681(9) . . ?
Au5 Au1 Au4 64.931(9) . . ?
C1 Au1 Au2 46.78(16) . . ?
C1 Au1 Au3 42.29(15) . . ?
C1 Au1 Au4 45.02(15) . . ?
C1 Au1 Au5 46.41(15) . . ?
C101 Au1 Au2 132.81(17) . . ?
C101 Au1 Au3 140.82(17) . . ?
C101 Au1 Au4 135.72(17) . . ?
C101 Au1 Au5 130.46(17) . . ?
C101 Au1 C1 176.8(2) . . ?
Au1 Au2 Au5 58.012(9) . . ?
Au1 Au2 Au6 92.698(10) . . ?
Au3 Au2 Au1 65.321(8) . . ?
Au3 Au2 Au5 90.421(9) . . ?
Au3 Au2 Au6 62.740(9) . . ?
Au6 Au2 Au5 57.936(8) . . ?
C1 Au2 Au1 46.11(16) . . ?
C1 Au2 Au3 46.83(15) . . ?
C1 Au2 Au5 43.63(15) . . ?
C1 Au2 Au6 46.83(16) . . ?
C201 Au2 Au1 135.8(2) . . ?
C201 Au2 Au3 135.9(2) . . ?
C201 Au2 Au5 133.4(2) . . ?
C201 Au2 Au6 130.7(2) . . ?
C201 Au2 C1 176.4(3) . . ?
Au2 Au3 Au1 57.415(8) . . ?
Au2 Au3 Au6 58.786(8) . . ?
Au4 Au3 Au1 59.109(8) . . ?
Au4 Au3 Au2 93.917(10) . . ?
Au4 Au3 Au6 65.405(9) . . ?
Au6 Au3 Au1 86.188(9) . . ?
C1 Au3 Au1 41.72(16) . . ?
C1 Au3 Au2 46.84(15) . . ?
C1 Au3 Au4 47.16(15) . . ?
C1 Au3 Au6 44.66(16) . . ?
C301 Au3 Au1 140.74(18) . . ?
C301 Au3 Au2 135.51(17) . . ?
C301 Au3 Au4 130.58(17) . . ?
C301 Au3 Au6 133.06(18) . . ?
C301 Au3 C1 176.6(2) . . ?
Au1 Au4 Au5 56.259(8) . . ?
Au1 Au4 Au6 86.576(9) . . ?
Au3 Au4 Au1 65.337(9) . . ?
Au3 Au4 Au5 89.277(9) . . ?
Au3 Au4 Au6 60.057(8) . . ?
Au5 Au4 Au6 54.229(7) . . ?
C1 Au4 Au1 45.12(16) . . ?
C1 Au4 Au3 47.95(15) . . ?
C1 Au4 Au5 41.36(15) . . ?
C1 Au4 Au6 41.62(17) . . ?
C401 Au4 Au1 133.98(17) . . ?
C401 Au4 Au3 129.63(17) . . ?
C401 Au4 Au5 141.09(17) . . ?
C401 Au4 Au6 139.44(17) . . ?
C401 Au4 C1 177.4(2) . . ?
Au1 Au5 Au2 58.963(9) . . ?
Au1 Au5 Au4 58.810(8) . . ?
Au2 Au5 Au4 85.994(9) . . ?
Au6 Au5 Au1 94.061(10) . . ?
Au6 Au5 Au2 59.082(8) . . ?
Au6 Au5 Au4 63.618(8) . . ?
C1 Au5 Au1 46.71(17) . . ?
C1 Au5 Au2 44.52(16) . . ?
C1 Au5 Au4 41.52(16) . . ?
C1 Au5 Au6 47.56(16) . . ?
C501 Au5 Au1 130.95(19) . . ?
C501 Au5 Au2 131.20(18) . . ?
C501 Au5 Au4 142.54(18) . . ?
C501 Au5 Au6 134.00(19) . . ?
C501 Au5 C1 175.3(2) . . ?
Au2 Au6 Au3 58.474(8) . . ?
Au2 Au6 Au4 87.146(9) . . ?
Au3 Au6 Au4 54.538(8) . . ?
Au5 Au6 Au2 62.981(9) . . ?
Au5 Au6 Au3 90.857(10) . . ?
Au5 Au6 Au4 62.153(8) . . ?
C1 Au6 Au2 46.65(15) . . ?
C1 Au6 Au3 44.49(15) . . ?
C1 Au6 Au4 40.82(15) . . ?
C1 Au6 Au5 46.38(15) . . ?
C601 Au6 Au2 128.46(19) . . ?
C601 Au6 Au3 130.9(2) . . ?
C601 Au6 Au4 143.00(18) . . ?
C601 Au6 Au5 137.74(19) . . ?
C601 Au6 C1 173.7(3) . . ?
C101 N102 C103 110.6(5) . . ?
C101 N102 C117 123.6(7) . . ?
C103 N102 C117 125.0(6) . . ?
C101 N109 C108 108.7(5) . . ?
C101 N109 C110 125.2(5) . . ?
C108 N109 C110 125.3(5) . . ?
C111 N116 C115 117.8(7) . . ?
C118 N123 C122 118.5(9) . . ?
C201 N202 C203 109.5(5) . . ?
C201 N202 C217 124.6(5) . . ?
C203 N202 C217 125.8(6) . . ?
C201 N209 C208 110.4(6) . . ?
C201 N209 C210 125.1(6) . . ?
C208 N209 C210 124.3(6) . . ?
C215 N216 C211 117.1(7) . . ?
C218 N223 C222 118.9(8) . . ?
C301 N302 C303 110.4(5) . . ?
C301 N302 C317 123.1(5) . . ?
C303 N302 C317 126.5(6) . . ?
C301 N309 C308 110.4(5) . . ?
C301 N309 C310 123.8(5) . . ?
C308 N309 C310 125.6(5) . . ?
C311 N316 C315 117.1(7) . . ?
C318 N323 C322 117.2(7) . . ?
C401 N402 C403 110.1(5) . . ?
C401 N402 C417 124.1(5) . . ?
C403 N402 C417 125.8(5) . . ?
C401 N409 C408 111.8(5) . . ?
C401 N409 C410 122.9(5) . . ?
C408 N409 C410 125.2(5) . . ?
C411 N416 C415 116.1(6) . . ?
C418 N423 C422 118.7(6) . . ?
C501 N502 C503 109.7(6) . . ?
C501 N502 C517 125.4(6) . . ?
C503 N502 C517 124.9(6) . . ?
C501 N509 C508 109.9(6) . . ?
C501 N509 C510 124.0(6) . . ?
C508 N509 C510 125.2(6) . . ?
C511 N516 C515 118.6(8) . . ?
C518 N523 C522 117.3(7) . . ?
C601 N602 C603 110.7(6) . . ?
C601 N602 C617 125.1(6) . . ?
C603 N602 C617 124.2(6) . . ?
C601 N609 C608 110.7(5) . . ?
C601 N609 C610 123.9(6) . . ?
C608 N609 C610 125.3(5) . . ?
C615 N616 C611 116.0(6) . . ?
C618 N623 C622 117.2(15) . . ?
Au1 C1 Au2 87.1(2) . . ?
Au1 C1 Au3 96.0(2) . . ?
Au1 C1 Au6 170.3(3) . . ?
Au2 C1 Au6 86.5(2) . . ?
Au3 C1 Au2 86.3(2) . . ?
Au3 C1 Au6 90.9(2) . . ?
Au4 C1 Au1 89.9(2) . . ?
Au4 C1 Au2 170.4(3) . . ?
Au4 C1 Au3 84.9(2) . . ?
Au4 C1 Au6 97.6(2) . . ?
Au5 C1 Au1 86.9(2) . . ?
Au5 C1 Au2 91.9(2) . . ?
Au5 C1 Au3 176.5(3) . . ?
Au5 C1 Au4 97.1(2) . . ?
Au5 C1 Au6 86.1(2) . . ?
N102 C101 Au1 127.3(5) . . ?
N102 C101 N109 107.1(5) . . ?
N109 C101 Au1 125.5(4) . . ?
N102 C103 C104 132.4(6) . . ?
C108 C103 N102 106.1(6) . . ?
C108 C103 C104 121.3(6) . . ?
C103 C104 H104 122.0 . . ?
C105 C104 C103 116.0(7) . . ?
C105 C104 H104 122.0 . . ?
C104 C105 H105 118.7 . . ?
C104 C105 C106 122.6(7) . . ?
C106 C105 H105 118.7 . . ?
C105 C106 H106 119.4 . . ?
C107 C106 C105 121.2(7) . . ?
C107 C106 H106 119.4 . . ?
C106 C107 H107 121.6 . . ?
C106 C107 C108 116.8(7) . . ?
C108 C107 H107 121.6 . . ?
N109 C108 C107 130.3(6) . . ?
C103 C108 N109 107.5(6) . . ?
C103 C108 C107 122.0(6) . . ?
N109 C110 H11A 108.5 . . ?
N109 C110 H11B 108.5 . . ?
N109 C110 C111 115.1(6) . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 H11A 108.5 . . ?
C111 C110 H11B 108.5 . . ?
N116 C111 C110 117.8(6) . . ?
N116 C111 C112 122.7(7) . . ?
C112 C111 C110 119.5(6) . . ?
C111 C112 H112 120.6 . . ?
C111 C112 C113 118.9(7) . . ?
C113 C112 H112 120.6 . . ?
C112 C113 H113 120.7 . . ?
C114 C113 C112 118.6(7) . . ?
C114 C113 H113 120.7 . . ?
C113 C114 H114 121.0 . . ?
C115 C114 C113 118.0(7) . . ?
C115 C114 H114 121.0 . . ?
N116 C115 C114 124.0(8) . . ?
N116 C115 H115 118.0 . . ?
C114 C115 H115 118.0 . . ?
N102 C117 H11C 108.0 . . ?
N102 C117 H11D 108.0 . . ?
N102 C117 C118 117.1(8) . . ?
H11C C117 H11D 107.3 . . ?
C118 C117 H11C 108.0 . . ?
C118 C117 H11D 108.0 . . ?
N123 C118 C117 120.3(9) . . ?
N123 C118 C119 121.7(9) . . ?
C119 C118 C117 117.5(9) . . ?
C118 C119 H119 121.0 . . ?
C118 C119 C120 118.0(10) . . ?
C120 C119 H119 121.0 . . ?
C119 C120 H120 120.8 . . ?
C121 C120 C119 118.3(10) . . ?
C121 C120 H120 120.8 . . ?
C120 C121 H121 120.5 . . ?
C122 C121 C120 119.0(10) . . ?
C122 C121 H121 120.5 . . ?
N123 C122 H122 118.1 . . ?
C121 C122 N123 123.8(11) . . ?
C121 C122 H122 118.1 . . ?
N202 C201 Au2 127.5(5) . . ?
N209 C201 Au2 125.3(5) . . ?
N209 C201 N202 106.9(6) . . ?
C204 C203 N202 131.3(7) . . ?
C208 C203 N202 106.6(6) . . ?
C208 C203 C204 122.1(7) . . ?
C203 C204 H204 122.2 . . ?
C203 C204 C205 115.6(7) . . ?
C205 C204 H204 122.2 . . ?
C204 C205 H205 119.2 . . ?
C206 C205 C204 121.7(8) . . ?
C206 C205 H205 119.2 . . ?
C205 C206 H206 118.7 . . ?
C207 C206 C205 122.6(8) . . ?
C207 C206 H206 118.7 . . ?
C206 C207 H207 121.8 . . ?
C206 C207 C208 116.3(8) . . ?
C208 C207 H207 121.8 . . ?
N209 C208 C207 131.7(7) . . ?
C203 C208 N209 106.6(6) . . ?
C203 C208 C207 121.7(7) . . ?
N209 C210 H21A 108.7 . . ?
N209 C210 H21B 108.7 . . ?
N209 C210 C211 114.4(6) . . ?
H21A C210 H21B 107.6 . . ?
C211 C210 H21A 108.7 . . ?
C211 C210 H21B 108.7 . . ?
N216 C211 C210 113.2(7) . . ?
N216 C211 C212 122.9(8) . . ?
C212 C211 C210 123.9(7) . . ?
C211 C212 H212 121.1 . . ?
C213 C212 C211 117.8(8) . . ?
C213 C212 H212 121.1 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.6(9) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 121.1 . . ?
C213 C214 C215 117.8(9) . . ?
C215 C214 H214 121.1 . . ?
N216 C215 C214 123.7(9) . . ?
N216 C215 H215 118.1 . . ?
C214 C215 H215 118.1 . . ?
N202 C217 H21C 108.6 . . ?
N202 C217 H21D 108.6 . . ?
N202 C217 C218 114.6(6) . . ?
H21C C217 H21D 107.6 . . ?
C218 C217 H21C 108.6 . . ?
C218 C217 H21D 108.6 . . ?
N223 C218 C217 118.3(7) . . ?
N223 C218 C219 121.7(8) . . ?
C219 C218 C217 119.5(7) . . ?
C218 C219 H219 120.7 . . ?
C220 C219 C218 118.6(8) . . ?
C220 C219 H219 120.7 . . ?
C219 C220 H220 120.2 . . ?
C221 C220 C219 119.7(9) . . ?
C221 C220 H220 120.2 . . ?
C220 C221 H221 120.6 . . ?
C222 C221 C220 118.8(9) . . ?
C222 C221 H221 120.6 . . ?
N223 C222 C221 122.2(9) . . ?
N223 C222 H222 118.9 . . ?
C221 C222 H222 118.9 . . ?
N302 C301 Au3 129.3(4) . . ?
N309 C301 Au3 124.8(5) . . ?
N309 C301 N302 105.9(5) . . ?
N302 C303 C304 132.0(6) . . ?
C308 C303 N302 106.7(6) . . ?
C308 C303 C304 121.3(6) . . ?
C303 C304 H304 121.6 . . ?
C305 C304 C303 116.9(7) . . ?
C305 C304 H304 121.6 . . ?
C304 C305 H305 119.4 . . ?
C304 C305 C306 121.2(7) . . ?
C306 C305 H305 119.4 . . ?
C305 C306 H306 119.1 . . ?
C307 C306 C305 121.9(6) . . ?
C307 C306 H306 119.1 . . ?
C306 C307 H307 121.8 . . ?
C306 C307 C308 116.4(6) . . ?
C308 C307 H307 121.8 . . ?
N309 C308 C307 131.0(6) . . ?
C303 C308 N309 106.6(5) . . ?
C303 C308 C307 122.3(6) . . ?
N309 C310 H31A 108.8 . . ?
N309 C310 H31B 108.8 . . ?
N309 C310 C311 113.7(5) . . ?
H31A C310 H31B 107.7 . . ?
C311 C310 H31A 108.8 . . ?
C311 C310 H31B 108.8 . . ?
N316 C311 C310 117.8(6) . . ?
N316 C311 C312 123.8(6) . . ?
C312 C311 C310 118.4(6) . . ?
C311 C312 H312 121.0 . . ?
C313 C312 C311 118.0(7) . . ?
C313 C312 H312 121.0 . . ?
C312 C313 H313 120.8 . . ?
C314 C313 C312 118.3(8) . . ?
C314 C313 H313 120.8 . . ?
C313 C314 H314 120.6 . . ?
C315 C314 C313 118.9(8) . . ?
C315 C314 H314 120.6 . . ?
N316 C315 C314 124.0(9) . . ?
N316 C315 H315 118.0 . . ?
C314 C315 H315 118.0 . . ?
N302 C317 H31C 109.0 . . ?
N302 C317 H31D 109.0 . . ?
N302 C317 C318 112.7(5) . . ?
H31C C317 H31D 107.8 . . ?
C318 C317 H31C 109.0 . . ?
C318 C317 H31D 109.0 . . ?
N323 C318 C317 115.9(6) . . ?
N323 C318 C319 122.6(7) . . ?
C319 C318 C317 121.4(7) . . ?
C318 C319 H319 120.1 . . ?
C318 C319 C320 119.7(7) . . ?
C320 C319 H319 120.1 . . ?
C319 C320 H320 120.7 . . ?
C319 C320 C321 118.6(8) . . ?
C321 C320 H320 120.7 . . ?
C320 C321 H321 121.0 . . ?
C320 C321 C322 118.0(8) . . ?
C322 C321 H321 121.0 . . ?
N323 C322 C321 123.8(7) . . ?
N323 C322 H322 118.1 . . ?
C321 C322 H322 118.1 . . ?
N402 C401 Au4 125.8(4) . . ?
N409 C401 Au4 127.8(5) . . ?
N409 C401 N402 106.3(5) . . ?
N402 C403 C404 132.7(6) . . ?
N402 C403 C408 106.6(5) . . ?
C404 C403 C408 120.7(6) . . ?
C403 C404 H404 121.6 . . ?
C405 C404 C403 116.9(6) . . ?
C405 C404 H404 121.6 . . ?
C404 C405 H405 118.8 . . ?
C404 C405 C406 122.4(6) . . ?
C406 C405 H405 118.8 . . ?
C405 C406 H406 119.2 . . ?
C407 C406 C405 121.6(6) . . ?
C407 C406 H406 119.2 . . ?
C406 C407 H407 121.7 . . ?
C406 C407 C408 116.6(7) . . ?
C408 C407 H407 121.7 . . ?
N409 C408 C403 105.2(5) . . ?
N409 C408 C407 133.1(6) . . ?
C407 C408 C403 121.8(6) . . ?
N409 C410 H41A 108.8 . . ?
N409 C410 H41B 108.8 . . ?
N409 C410 C411 114.0(5) . . ?
H41A C410 H41B 107.6 . . ?
C411 C410 H41A 108.8 . . ?
C411 C410 H41B 108.8 . . ?
N416 C411 C410 118.4(6) . . ?
N416 C411 C412 122.9(7) . . ?
C412 C411 C410 118.7(7) . . ?
C411 C412 H412 120.3 . . ?
C411 C412 C413 119.5(9) . . ?
C413 C412 H412 120.3 . . ?
C412 C413 H413 120.4 . . ?
C414 C413 C412 119.2(8) . . ?
C414 C413 H413 120.4 . . ?
C413 C414 H414 121.4 . . ?
C413 C414 C415 117.2(8) . . ?
C415 C414 H414 121.4 . . ?
N416 C415 C414 124.9(8) . . ?
N416 C415 H415 117.6 . . ?
C414 C415 H415 117.6 . . ?
N402 C417 H41C 108.5 . . ?
N402 C417 H41D 108.5 . . ?
N402 C417 C418 115.0(5) . . ?
H41C C417 H41D 107.5 . . ?
C418 C417 H41C 108.5 . . ?
C418 C417 H41D 108.5 . . ?
N423 C418 C417 119.3(6) . . ?
N423 C418 C419 122.7(6) . . ?
C419 C418 C417 118.0(6) . . ?
C418 C419 H419 121.1 . . ?
C420 C419 C418 117.9(7) . . ?
C420 C419 H419 121.1 . . ?
C419 C420 H420 120.0 . . ?
C421 C420 C419 120.0(7) . . ?
C421 C420 H420 120.0 . . ?
C420 C421 H421 120.8 . . ?
C420 C421 C422 118.4(7) . . ?
C422 C421 H421 120.8 . . ?
N423 C422 C421 122.3(7) . . ?
N423 C422 H422 118.9 . . ?
C421 C422 H422 118.9 . . ?
N502 C501 Au5 126.4(5) . . ?
N502 C501 N509 108.2(5) . . ?
N509 C501 Au5 125.1(5) . . ?
N502 C503 C508 106.4(6) . . ?
C504 C503 N502 132.1(8) . . ?
C504 C503 C508 121.4(7) . . ?
C503 C504 H504 122.0 . . ?
C503 C504 C505 116.1(9) . . ?
C505 C504 H504 122.0 . . ?
C504 C505 H505 118.7 . . ?
C506 C505 C504 122.6(8) . . ?
C506 C505 H505 118.7 . . ?
C505 C506 H506 118.9 . . ?
C505 C506 C507 122.2(8) . . ?
C507 C506 H506 118.9 . . ?
C506 C507 H507 121.9 . . ?
C508 C507 C506 116.2(9) . . ?
C508 C507 H507 121.9 . . ?
N509 C508 C503 105.7(6) . . ?
C507 C508 N509 132.8(8) . . ?
C507 C508 C503 121.5(7) . . ?
N509 C510 H51A 109.2 . . ?
N509 C510 H51B 109.2 . . ?
N509 C510 C511 112.2(6) . . ?
H51A C510 H51B 107.9 . . ?
C511 C510 H51A 109.2 . . ?
C511 C510 H51B 109.2 . . ?
N516 C511 C510 118.0(7) . . ?
N516 C511 C512 122.5(8) . . ?
C512 C511 C510 119.5(7) . . ?
C511 C512 H512 120.7 . . ?
C511 C512 C513 118.6(9) . . ?
C513 C512 H512 120.7 . . ?
C512 C513 H513 120.6 . . ?
C514 C513 C512 118.9(9) . . ?
C514 C513 H513 120.6 . . ?
C513 C514 H514 120.3 . . ?
C515 C514 C513 119.4(9) . . ?
C515 C514 H514 120.3 . . ?
N516 C515 C514 121.9(10) . . ?
N516 C515 H515 119.1 . . ?
C514 C515 H515 119.1 . . ?
N502 C517 H51C 108.7 . . ?
N502 C517 H51D 108.7 . . ?
N502 C517 C518 114.3(6) . . ?
H51C C517 H51D 107.6 . . ?
C518 C517 H51C 108.7 . . ?
C518 C517 H51D 108.7 . . ?
N523 C518 C517 113.8(6) . . ?
N523 C518 C519 123.5(7) . . ?
C519 C518 C517 122.7(7) . . ?
C518 C519 H519 120.7 . . ?
C518 C519 C520 118.5(7) . . ?
C520 C519 H519 120.7 . . ?
C519 C520 H520 120.7 . . ?
C521 C520 C519 118.6(8) . . ?
C521 C520 H520 120.7 . . ?
C520 C521 H521 120.7 . . ?
C522 C521 C520 118.5(8) . . ?
C522 C521 H521 120.7 . . ?
N523 C522 C521 123.5(8) . . ?
N523 C522 H522 118.2 . . ?
C521 C522 H522 118.2 . . ?
N602 C601 Au6 123.9(5) . . ?
N609 C601 Au6 129.3(5) . . ?
N609 C601 N602 106.0(6) . . ?
N602 C603 C604 132.1(7) . . ?
C608 C603 N602 106.0(6) . . ?
C608 C603 C604 121.9(7) . . ?
C603 C604 H604 121.7 . . ?
C605 C604 C603 116.6(7) . . ?
C605 C604 H604 121.7 . . ?
C604 C605 H605 119.1 . . ?
C604 C605 C606 121.8(7) . . ?
C606 C605 H605 119.1 . . ?
C605 C606 H606 118.8 . . ?
C607 C606 C605 122.4(7) . . ?
C607 C606 H606 118.8 . . ?
C606 C607 H607 122.2 . . ?
C606 C607 C608 115.7(7) . . ?
C608 C607 H607 122.2 . . ?
N609 C608 C607 131.8(6) . . ?
C603 C608 N609 106.5(6) . . ?
C603 C608 C607 121.6(6) . . ?
N609 C610 H61A 109.3 . . ?
N609 C610 H61B 109.3 . . ?
N609 C610 C611 111.8(5) . . ?
H61A C610 H61B 107.9 . . ?
C611 C610 H61A 109.3 . . ?
C611 C610 H61B 109.3 . . ?
N616 C611 C610 115.9(6) . . ?
N616 C611 C612 123.6(6) . . ?
C612 C611 C610 120.5(6) . . ?
C611 C612 H612 120.8 . . ?
C613 C612 C611 118.4(7) . . ?
C613 C612 H612 120.8 . . ?
C612 C613 H613 120.4 . . ?
C612 C613 C614 119.1(7) . . ?
C614 C613 H613 120.4 . . ?
C613 C614 H614 121.2 . . ?
C615 C614 C613 117.6(7) . . ?
C615 C614 H614 121.2 . . ?
N616 C615 C614 125.3(7) . . ?
N616 C615 H615 117.4 . . ?
C614 C615 H615 117.4 . . ?
N602 C617 H61C 108.6 . . ?
N602 C617 H61D 108.6 . . ?
N602 C617 C618 114.7(9) . . ?
H61C C617 H61D 107.6 . . ?
C618 C617 H61C 108.6 . . ?
C618 C617 H61D 108.6 . . ?
N623 C618 C617 112.8(14) . . ?
N623 C618 C619 124.7(13) . . ?
C619 C618 C617 122.4(12) . . ?
C618 C619 H619 120.2 . . ?
C618 C619 C620 119.5(13) . . ?
C620 C619 H619 120.2 . . ?
C619 C620 H620 123.1 . . ?
C621 C620 C619 113.8(16) . . ?
C621 C620 H620 123.1 . . ?
C620 C621 H621 118.5 . . ?
C620 C621 C622 122.9(13) . . ?
C622 C621 H621 118.5 . . ?
N623 C622 C621 121.4(13) . . ?
N623 C622 H622 119.3 . . ?
C621 C622 H622 119.3 . . ?
Cl1 C2 Cl2 112.4(13) . . ?
Cl1 C2 H2A 109.1 . . ?
Cl1 C2 H2B 109.1 . . ?
Cl2 C2 H2A 109.1 . . ?
Cl2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
F1 B1 F2 108.9(6) . . ?
F1 B1 F3 110.2(7) . . ?
F3 B1 F2 108.9(8) . . ?
F4 B1 F1 110.3(7) . . ?
F4 B1 F2 109.0(6) . . ?
F4 B1 F3 109.5(6) . . ?
F5 B2 F7 107.1(13) . . ?
F6 B2 F5 110.0(14) . . ?
F6 B2 F7 109.7(14) . . ?
F8 B2 F5 109.6(14) . . ?
F8 B2 F6 109.2(14) . . ?
F8 B2 F7 111.3(14) . . ?
F9 B3 F10 110.2(14) . . ?
F9 B3 F11 108.4(14) . . ?
F10 B3 F11 108.5(14) . . ?
F12 B3 F9 110.8(14) . . ?
F12 B3 F10 108.5(14) . . ?
F12 B3 F11 110.4(14) . . ?

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
N102 C103 C104 C105 -173.7(7) . . . . ?
N102 C103 C108 N109 0.7(7) . . . . ?
N102 C103 C108 C107 175.5(6) . . . . ?
N102 C117 C118 N123 1.9(15) . . . . ?
N102 C117 C118 C119 -169.8(9) . . . . ?
N109 C110 C111 N116 -30.9(9) . . . . ?
N109 C110 C111 C112 150.8(6) . . . . ?
N116 C111 C112 C113 -1.7(11) . . . . ?
N123 C118 C119 C120 7.2(16) . . . . ?
N202 C203 C204 C205 -179.1(9) . . . . ?
N202 C203 C208 N209 -0.1(10) . . . . ?
N202 C203 C208 C207 179.9(9) . . . . ?
N202 C217 C218 N223 53.3(9) . . . . ?
N202 C217 C218 C219 -134.1(7) . . . . ?
N209 C210 C211 N216 165.7(6) . . . . ?
N209 C210 C211 C212 -16.9(10) . . . . ?
N216 C211 C212 C213 -1.5(12) . . . . ?
N223 C218 C219 C220 -1.7(13) . . . . ?
N302 C303 C304 C305 -179.4(7) . . . . ?
N302 C303 C308 N309 0.9(7) . . . . ?
N302 C303 C308 C307 179.3(6) . . . . ?
N302 C317 C318 N323 -74.8(8) . . . . ?
N302 C317 C318 C319 106.5(7) . . . . ?
N309 C310 C311 N316 22.1(9) . . . . ?
N309 C310 C311 C312 -160.1(6) . . . . ?
N316 C311 C312 C313 -0.3(10) . . . . ?
N323 C318 C319 C320 -1.2(11) . . . . ?
N402 C403 C404 C405 -178.7(7) . . . . ?
N402 C403 C408 N409 -0.6(7) . . . . ?
N402 C403 C408 C407 178.9(6) . . . . ?
N402 C417 C418 N423 -4.1(8) . . . . ?
N402 C417 C418 C419 176.9(5) . . . . ?
N409 C410 C411 N416 22.4(9) . . . . ?
N409 C410 C411 C412 -156.8(8) . . . . ?
N416 C411 C412 C413 4.2(17) . . . . ?
N423 C418 C419 C420 -1.8(10) . . . . ?
N502 C503 C504 C505 -179.2(8) . . . . ?
N502 C503 C508 N509 0.1(7) . . . . ?
N502 C503 C508 C507 179.5(6) . . . . ?
N502 C517 C518 N523 -168.6(5) . . . . ?
N502 C517 C518 C519 12.2(9) . . . . ?
N509 C510 C511 N516 -8.0(10) . . . . ?
N509 C510 C511 C512 175.0(7) . . . . ?
N516 C511 C512 C513 2.7(13) . . . . ?
N523 C518 C519 C520 0.9(11) . . . . ?
N602 C603 C604 C605 -175.1(8) . . . . ?
N602 C603 C608 N609 -0.9(8) . . . . ?
N602 C603 C608 C607 175.6(6) . . . . ?
N602 C617 C618 N623 166.9(8) . . . . ?
N602 C617 C618 C619 -16.7(15) . . . . ?
N609 C610 C611 N616 80.3(8) . . . . ?
N609 C610 C611 C612 -100.7(7) . . . . ?
N616 C611 C612 C613 -2.7(11) . . . . ?
N623 C618 C619 C620 -7.6(19) . . . . ?
C101 N102 C103 C104 175.0(7) . . . . ?
C101 N102 C103 C108 -1.1(7) . . . . ?
C101 N102 C117 C118 93.1(10) . . . . ?
C101 N109 C108 C103 -0.1(7) . . . . ?
C101 N109 C108 C107 -174.3(7) . . . . ?
C101 N109 C110 C111 -108.5(7) . . . . ?
C103 N102 C101 Au1 -174.4(4) . . . . ?
C103 N102 C101 N109 1.1(7) . . . . ?
C103 N102 C117 C118 -98.2(10) . . . . ?
C103 C104 C105 C106 -1.2(12) . . . . ?
C104 C103 C108 N109 -176.0(6) . . . . ?
C104 C103 C108 C107 -1.2(11) . . . . ?
C104 C105 C106 C107 -0.4(14) . . . . ?
C105 C106 C107 C108 1.2(12) . . . . ?
C106 C107 C108 N109 173.0(7) . . . . ?
C106 C107 C108 C103 -0.4(11) . . . . ?
C108 N109 C101 Au1 175.0(4) . . . . ?
C108 N109 C101 N102 -0.6(7) . . . . ?
C108 N109 C110 C111 82.6(8) . . . . ?
C108 C103 C104 C105 1.9(11) . . . . ?
C110 N109 C101 Au1 4.6(9) . . . . ?
C110 N109 C101 N102 -171.0(6) . . . . ?
C110 N109 C108 C103 170.3(6) . . . . ?
C110 N109 C108 C107 -3.9(11) . . . . ?
C110 C111 C112 C113 176.5(6) . . . . ?
C111 N116 C115 C114 0.8(13) . . . . ?
C111 C112 C113 C114 1.1(11) . . . . ?
C112 C113 C114 C115 0.3(11) . . . . ?
C113 C114 C115 N116 -1.3(13) . . . . ?
C115 N116 C111 C110 -177.5(7) . . . . ?
C115 N116 C111 C112 0.8(11) . . . . ?
C117 N102 C101 Au1 -4.3(9) . . . . ?
C117 N102 C101 N109 171.2(6) . . . . ?
C117 N102 C103 C104 5.1(12) . . . . ?
C117 N102 C103 C108 -171.1(7) . . . . ?
C117 C118 C119 C120 178.7(10) . . . . ?
C118 N123 C122 C121 5.5(17) . . . . ?
C118 C119 C120 C121 0.0(16) . . . . ?
C119 C120 C121 C122 -4.2(16) . . . . ?
C120 C121 C122 N123 1.6(17) . . . . ?
C122 N123 C118 C117 178.9(10) . . . . ?
C122 N123 C118 C119 -9.8(16) . . . . ?
C201 N202 C203 C204 178.5(9) . . . . ?
C201 N202 C203 C208 -0.7(9) . . . . ?
C201 N202 C217 C218 104.1(8) . . . . ?
C201 N209 C208 C203 0.8(10) . . . . ?
C201 N209 C208 C207 -179.1(11) . . . . ?
C201 N209 C210 C211 101.5(8) . . . . ?
C203 N202 C201 Au2 -172.9(6) . . . . ?
C203 N202 C201 N209 1.2(8) . . . . ?
C203 N202 C217 C218 -80.1(9) . . . . ?
C203 C204 C205 C206 -0.7(16) . . . . ?
C204 C203 C208 N209 -179.4(8) . . . . ?
C204 C203 C208 C207 0.6(15) . . . . ?
C204 C205 C206 C207 1(2) . . . . ?
C205 C206 C207 C208 0.0(19) . . . . ?
C206 C207 C208 N209 179.3(11) . . . . ?
C206 C207 C208 C203 -0.6(16) . . . . ?
C208 N209 C201 Au2 173.0(6) . . . . ?
C208 N209 C201 N202 -1.3(9) . . . . ?
C208 N209 C210 C211 -72.3(10) . . . . ?
C208 C203 C204 C205 0.1(14) . . . . ?
C210 N209 C201 Au2 -1.5(11) . . . . ?
C210 N209 C201 N202 -175.8(7) . . . . ?
C210 N209 C208 C203 175.4(8) . . . . ?
C210 N209 C208 C207 -4.5(16) . . . . ?
C210 C211 C212 C213 -178.6(7) . . . . ?
C211 N216 C215 C214 -0.7(13) . . . . ?
C211 C212 C213 C214 1.4(13) . . . . ?
C212 C213 C214 C215 -1.0(13) . . . . ?
C213 C214 C215 N216 0.6(14) . . . . ?
C215 N216 C211 C210 178.5(7) . . . . ?
C215 N216 C211 C212 1.1(11) . . . . ?
C217 N202 C201 Au2 3.5(11) . . . . ?
C217 N202 C201 N209 177.7(7) . . . . ?
C217 N202 C203 C204 2.2(14) . . . . ?
C217 N202 C203 C208 -177.1(7) . . . . ?
C217 C218 C219 C220 -174.1(8) . . . . ?
C218 N223 C222 C221 -4.2(15) . . . . ?
C218 C219 C220 C221 -0.5(15) . . . . ?
C219 C220 C221 C222 0.3(17) . . . . ?
C220 C221 C222 N223 2.0(17) . . . . ?
C222 N223 C218 C217 176.4(8) . . . . ?
C222 N223 C218 C219 4.0(13) . . . . ?
C301 N302 C303 C304 178.7(7) . . . . ?
C301 N302 C303 C308 0.0(7) . . . . ?
C301 N302 C317 C318 -90.6(7) . . . . ?
C301 N309 C308 C303 -1.5(7) . . . . ?
C301 N309 C308 C307 -179.7(6) . . . . ?
C301 N309 C310 C311 -92.9(7) . . . . ?
C303 N302 C301 Au3 179.1(4) . . . . ?
C303 N302 C301 N309 -1.0(7) . . . . ?
C303 N302 C317 C318 88.6(8) . . . . ?
C303 C304 C305 C306 0.7(11) . . . . ?
C304 C303 C308 N309 -177.9(6) . . . . ?
C304 C303 C308 C307 0.5(10) . . . . ?
C304 C305 C306 C307 0.1(11) . . . . ?
C305 C306 C307 C308 -0.6(10) . . . . ?
C306 C307 C308 N309 178.3(6) . . . . ?
C306 C307 C308 C303 0.3(9) . . . . ?
C308 N309 C301 Au3 -178.6(4) . . . . ?
C308 N309 C301 N302 1.5(6) . . . . ?
C308 N309 C310 C311 81.9(7) . . . . ?
C308 C303 C304 C305 -1.0(10) . . . . ?
C310 N309 C301 Au3 -3.1(8) . . . . ?
C310 N309 C301 N302 177.0(5) . . . . ?
C310 N309 C308 C303 -176.9(5) . . . . ?
C310 N309 C308 C307 4.9(10) . . . . ?
C310 C311 C312 C313 -177.9(6) . . . . ?
C311 N316 C315 C314 -0.1(15) . . . . ?
C311 C312 C313 C314 -0.7(10) . . . . ?
C312 C313 C314 C315 1.2(13) . . . . ?
C313 C314 C315 N316 -0.8(16) . . . . ?
C315 N316 C311 C310 178.3(8) . . . . ?
C315 N316 C311 C312 0.7(12) . . . . ?
C317 N302 C301 Au3 -1.5(9) . . . . ?
C317 N302 C301 N309 178.4(5) . . . . ?
C317 N302 C303 C304 -0.6(11) . . . . ?
C317 N302 C303 C308 -179.3(6) . . . . ?
C317 C318 C319 C320 177.3(7) . . . . ?
C318 N323 C322 C321 0.7(10) . . . . ?
C318 C319 C320 C321 0.9(12) . . . . ?
C319 C320 C321 C322 0.1(12) . . . . ?
C320 C321 C322 N323 -1.0(12) . . . . ?
C322 N323 C318 C317 -178.2(6) . . . . ?
C322 N323 C318 C319 0.5(10) . . . . ?
C401 N402 C403 C404 -179.7(7) . . . . ?
C401 N402 C403 C408 0.1(7) . . . . ?
C401 N402 C417 C418 103.2(7) . . . . ?
C401 N409 C408 C403 1.0(7) . . . . ?
C401 N409 C408 C407 -178.5(7) . . . . ?
C401 N409 C410 C411 76.3(7) . . . . ?
C403 N402 C401 Au4 -179.5(4) . . . . ?
C403 N402 C401 N409 0.5(7) . . . . ?
C403 N402 C417 C418 -77.0(8) . . . . ?
C403 C404 C405 C406 -0.4(11) . . . . ?
C404 C403 C408 N409 179.2(6) . . . . ?
C404 C403 C408 C407 -1.2(10) . . . . ?
C404 C405 C406 C407 -1.0(12) . . . . ?
C405 C406 C407 C408 1.2(11) . . . . ?
C406 C407 C408 N409 179.3(7) . . . . ?
C406 C407 C408 C403 -0.2(10) . . . . ?
C408 N409 C401 Au4 179.1(4) . . . . ?
C408 N409 C401 N402 -0.9(7) . . . . ?
C408 N409 C410 C411 -99.1(7) . . . . ?
C408 C403 C404 C405 1.4(10) . . . . ?
C410 N409 C401 Au4 3.1(8) . . . . ?
C410 N409 C401 N402 -176.9(5) . . . . ?
C410 N409 C408 C403 176.8(5) . . . . ?
C410 N409 C408 C407 -2.7(11) . . . . ?
C410 C411 C412 C413 -176.5(10) . . . . ?
C411 N416 C415 C414 -2.2(14) . . . . ?
C411 C412 C413 C414 -1.4(19) . . . . ?
C412 C413 C414 C415 -2.8(17) . . . . ?
C413 C414 C415 N416 4.9(16) . . . . ?
C415 N416 C411 C410 178.3(8) . . . . ?
C415 N416 C411 C412 -2.4(13) . . . . ?
C417 N402 C401 Au4 0.3(8) . . . . ?
C417 N402 C401 N409 -179.7(5) . . . . ?
C417 N402 C403 C404 0.4(11) . . . . ?
C417 N402 C403 C408 -179.7(6) . . . . ?
C417 C418 C419 C420 177.1(6) . . . . ?
C418 N423 C422 C421 -0.2(10) . . . . ?
C418 C419 C420 C421 1.7(10) . . . . ?
C419 C420 C421 C422 -1.0(11) . . . . ?
C420 C421 C422 N423 0.2(11) . . . . ?
C422 N423 C418 C417 -177.8(6) . . . . ?
C422 N423 C418 C419 1.1(10) . . . . ?
C501 N502 C503 C504 179.4(8) . . . . ?
C501 N502 C503 C508 0.5(7) . . . . ?
C501 N502 C517 C518 -95.3(8) . . . . ?
C501 N509 C508 C503 -0.7(7) . . . . ?
C501 N509 C508 C507 -180.0(7) . . . . ?
C501 N509 C510 C511 -82.0(8) . . . . ?
C503 N502 C501 Au5 -174.8(5) . . . . ?
C503 N502 C501 N509 -0.9(7) . . . . ?
C503 N502 C517 C518 83.9(8) . . . . ?
C503 C504 C505 C506 0.5(13) . . . . ?
C504 C503 C508 N509 -179.0(7) . . . . ?
C504 C503 C508 C507 0.5(11) . . . . ?
C504 C505 C506 C507 -0.6(14) . . . . ?
C505 C506 C507 C508 0.6(12) . . . . ?
C506 C507 C508 N509 178.7(7) . . . . ?
C506 C507 C508 C503 -0.5(11) . . . . ?
C508 N509 C501 Au5 175.0(5) . . . . ?
C508 N509 C501 N502 1.0(7) . . . . ?
C508 N509 C510 C511 86.9(8) . . . . ?
C508 C503 C504 C505 -0.4(11) . . . . ?
C510 N509 C501 Au5 -14.7(9) . . . . ?
C510 N509 C501 N502 171.4(6) . . . . ?
C510 N509 C508 C503 -170.9(6) . . . . ?
C510 N509 C508 C507 9.8(12) . . . . ?
C510 C511 C512 C513 179.5(8) . . . . ?
C511 N516 C515 C514 -2.3(14) . . . . ?
C511 C512 C513 C514 -0.2(15) . . . . ?
C512 C513 C514 C515 -3.4(17) . . . . ?
C513 C514 C515 N516 4.7(16) . . . . ?
C515 N516 C511 C510 -178.4(8) . . . . ?
C515 N516 C511 C512 -1.5(13) . . . . ?
C517 N502 C501 Au5 4.5(9) . . . . ?
C517 N502 C501 N509 178.4(6) . . . . ?
C517 N502 C503 C504 0.1(12) . . . . ?
C517 N502 C503 C508 -178.8(6) . . . . ?
C517 C518 C519 C520 180.0(7) . . . . ?
C518 N523 C522 C521 -0.3(11) . . . . ?
C518 C519 C520 C521 -1.0(12) . . . . ?
C519 C520 C521 C522 0.5(12) . . . . ?
C520 C521 C522 N523 0.1(12) . . . . ?
C522 N523 C518 C517 -179.4(6) . . . . ?
C522 N523 C518 C519 -0.3(10) . . . . ?
C601 N602 C603 C604 177.6(8) . . . . ?
C601 N602 C603 C608 -0.5(8) . . . . ?
C601 N602 C617 C618 114.8(9) . . . . ?
C601 N609 C608 C603 2.0(8) . . . . ?
C601 N609 C608 C607 -174.0(7) . . . . ?
C601 N609 C610 C611 97.8(8) . . . . ?
C603 N602 C601 Au6 -169.0(5) . . . . ?
C603 N602 C601 N609 1.7(8) . . . . ?
C603 N602 C617 C618 -65.8(11) . . . . ?
C603 C604 C605 C606 -1.4(12) . . . . ?
C604 C603 C608 N609 -179.2(7) . . . . ?
C604 C603 C608 C607 -2.7(11) . . . . ?
C604 C605 C606 C607 0.2(13) . . . . ?
C605 C606 C607 C608 -0.2(11) . . . . ?
C606 C607 C608 N609 176.8(7) . . . . ?
C606 C607 C608 C603 1.4(11) . . . . ?
C608 N609 C601 Au6 167.8(5) . . . . ?
C608 N609 C601 N602 -2.2(8) . . . . ?
C608 N609 C610 C611 -86.2(8) . . . . ?
C608 C603 C604 C605 2.6(12) . . . . ?
C610 N609 C601 Au6 -15.8(10) . . . . ?
C610 N609 C601 N602 174.2(6) . . . . ?
C610 N609 C608 C603 -174.4(6) . . . . ?
C610 N609 C608 C607 9.6(12) . . . . ?
C610 C611 C612 C613 178.3(6) . . . . ?
C611 N616 C615 C614 0.2(11) . . . . ?
C611 C612 C613 C614 0.1(11) . . . . ?
C612 C613 C614 C615 2.4(11) . . . . ?
C613 C614 C615 N616 -2.7(12) . . . . ?
C615 N616 C611 C610 -178.4(6) . . . . ?
C615 N616 C611 C612 2.6(10) . . . . ?
C617 N602 C601 Au6 10.5(11) . . . . ?
C617 N602 C601 N609 -178.8(7) . . . . ?
C617 N602 C603 C604 -1.9(13) . . . . ?
C617 N602 C603 C608 -179.9(7) . . . . ?
C617 C618 C619 C620 176.4(9) . . . . ?
C618 N623 C622 C621 1.9(17) . . . . ?
C618 C619 C620 C621 3.0(16) . . . . ?
C619 C620 C621 C622 3.5(17) . . . . ?
C620 C621 C622 N623 -6.2(19) . . . . ?
C622 N623 C618 C617 -178.6(9) . . . . ?
C622 N623 C618 C619 5.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.731
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_3
_database_code_depnum_ccdc_archive 'CCDC 2153518'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H111 Ag3 Au6 N21, 5(B F4)'
_chemical_formula_sum            'C103 H111 Ag3 Au6 B5 F20 N21'
_chemical_formula_weight         3582.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, 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                   28.2746(8)
_cell_length_b                   33.2019(8)
_cell_length_c                   29.4805(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.484(3)
_cell_angle_gamma                90
_cell_volume                     26537.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17008
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.2380
_cell_measurement_theta_min      2.6790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            62923
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.668
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -32.00   0.50    5.00    --    0.00 -38.00 -90.00   96
  2  ω     16.00  67.00   0.50    5.00    --    0.00  38.00-180.00  102
  3  ω    -88.00  30.00   0.50    5.00    --    0.00 -82.00 150.00  236
  4  ω     69.00 144.00   0.50   30.00    --   98.20  61.00 -90.00  150
  5  ω     72.00 110.00   0.50   30.00    --   98.20  45.00-150.00   76
  6  ω    140.00 170.00   0.50   30.00    --   98.20  45.00-150.00   60
  7  ω     11.00 109.00   0.50   30.00    --   98.20 -61.00 120.00  196
  8  ω     90.00 126.00   0.50   30.00    --   98.20 -82.00 120.00   72
  9  ω     12.00  84.00   0.50   30.00    --   98.20 -82.00 120.00  144
 10  ω     41.00  69.00   0.50   30.00    --   98.20 -45.00-150.00   56
 11  ω     81.00 122.00   0.50   30.00    --   98.20 -45.00-150.00   82
 12  ω     11.00  36.00   0.50   30.00    --   98.20 -82.00  90.00   50
 13  ω     71.00 105.00   0.50   30.00    --   98.20 -82.00  90.00   68
 14  ω    100.00 127.00   0.50   30.00    --   98.20 -82.00 150.00   54
 15  ω    161.00 187.00   0.50   30.00    --   98.20  61.00 -90.00   52
 16  ω     67.00 166.00   0.50   30.00    --   98.20  30.00  30.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058422000
_diffrn_orient_matrix_UB_12      0.0460793000
_diffrn_orient_matrix_UB_13      0.0011407000
_diffrn_orient_matrix_UB_21      0.0304901000
_diffrn_orient_matrix_UB_22      0.0005517000
_diffrn_orient_matrix_UB_23      0.0524264000
_diffrn_orient_matrix_UB_31      0.0475875000
_diffrn_orient_matrix_UB_32      0.0053733000
_diffrn_orient_matrix_UB_33      -0.0149910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15540
_reflns_number_total             25505
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         4.442
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         25505
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2906
_refine_ls_wR_factor_ref         0.3128
_refine_special_details          SQUEEZE
_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. Restrained distances
 F43-B4 = F41-B4 = F44-B4 = F42-B4
 1.45 with sigma of 0.01
 F61-B6 = F64-B6 = F63-B6 = F62-B6
 1.45 with sigma of 0.01
 F11-B1 = F14-B1 = F13-B1 = F12-B1
 1.45 with sigma of 0.01
 F21-B2 = F24-B2 = F23-B2 = F22-B2
 1.45 with sigma of 0.01
 F34-B3 = F32-B3 = F33-B3 = F31-B3
 1.45 with sigma of 0.01
 F24-F21 = F24-F23 = F24-F22 = F21-F23 = F21-F22 = F23-F22
 2.35 with sigma of 0.001
 F14-F11 = F14-F13 = F14-F12 = F11-F13 = F11-F12 = F13-F12
 2.35 with sigma of 0.001
 F64-F63 = F64-F62 = F64-F61 = F63-F62 = F63-F61 = F62-F61
 2.35 with sigma of 0.001
 F44-F43 = F44-F42 = F44-F41 = F43-F42 = F43-F41 = F42-F41
 2.35 with sigma of 0.001
 F32-F34 = F32-F33 = F32-F31 = F34-F33 = F34-F31 = F33-F31
 2.35 with sigma of 0.001
 B5-F51 = B5-F52 = B5-F54 = B5-F53
 1.45 with sigma of 0.01
 F51-F52 = F51-F54 = F51-F53 = F52-F54 = F52-F53 = F54-F53
 2.35 with sigma of 0.01
 C9-C8 \\sim C3-C2 \\sim C6-C5
 with sigma of 0.01
 N602-C617 \\sim N102-C117 \\sim N402-C417 \\sim N202-C217 \\sim N502-C517
\\sim N302-C317
 with sigma of 0.01
 Ag1-N4 \\sim Ag3-N10 \\sim Ag2-N7
 with sigma of 0.01
 N7-C6 \\sim N4-C3 \\sim N10-C9
 with sigma of 0.01
 C618-C617 \\sim C619-C617 \\sim C118-C117 \\sim C119-C117 \\sim C519-C517
\\sim C518-C517 \\sim C318-
 C317 \\sim C319-C317 \\sim C419-C417 \\sim C218-C217 \\sim C418-C417 \\sim
C219-C217
 with sigma of 0.01
 C511-C510 \\sim C211-C210 \\sim C111-C110 \\sim C311-C310 \\sim C411-C410
\\sim C611-C610
 with sigma of 0.01
 N209-C210 \\sim N309-C310 \\sim N609-C610 \\sim N409-C410 \\sim N109-C110
\\sim N509-C510
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim N10: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C5 \\sim C6 \\sim N7: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C114 \\sim C115 \\sim N116 \\sim C111 \\sim C112 \\sim C113: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C615 \\sim C614 \\sim C613 \\sim C612 \\sim C611 \\sim N616: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
B5 \\sim F53 \\sim F54 \\sim F51 \\sim F52: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
B5 \\sim F54 \\sim F51 \\sim F53 \\sim F52: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C605 \\sim C604 \\sim C603 \\sim C608 \\sim C607 \\sim C606: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C105 \\sim C104 \\sim C103 \\sim C108 \\sim C107 \\sim C106: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C407 \\sim C406 \\sim C405 \\sim C404 \\sim C403 \\sim C408: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
F52 \\sim F51 \\sim B5 \\sim F54 \\sim F53: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C514 \\sim C515 \\sim N516 \\sim C511 \\sim C512 \\sim C513: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
F24 \\sim B2 \\sim F21 \\sim F22 \\sim F23: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C119 \\sim C118 \\sim C117: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
B6 \\sim F61 \\sim F62 \\sim F63 \\sim F64: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
F14 \\sim B1 \\sim F11 \\sim F13 \\sim F12: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
F33 \\sim B3 \\sim F31 \\sim F32 \\sim F34: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
B4 \\sim F44 \\sim F43 \\sim F42 \\sim F41: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
F42 \\sim B4 \\sim F44 \\sim F43 \\sim F41: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
4. Others
 Fixed Sof: F51(0.5) F52(0.5) F53(0.5) F54(0.5) B5(0.5) F61(0.5) F62(0.5)
 F63(0.5) F64(0.5) B6(0.5)
5.a Ternary CH refined with riding coordinates:
 C117(H117), C217(H217), C317(H317), C417(H417), C517(H517), C617(H617)
5.b Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), C210(H21A,H21B), C310(H31A,H31B), C410(H41A,H41B), C510(H51A,
 H51B), C610(H61A,H61B)
5.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C213(H213), C212(H212),
 C215(H215), C214(H214), C304(H304), C305(H305), C306(H306), C307(H307),
 C415(H415), C414(H414), C413(H413), C412(H412), C612(H612), C613(H613),
 C614(H614), C615(H615), C112(H112), C113(H113), C114(H114), C115(H115),
 C204(H204), C207(H207), C206(H206), C205(H205), C312(H312), C313(H313),
 C314(H314), C315(H315), C407(H407), C406(H406), C405(H405), C404(H404),
 C507(H507), C506(H506), C505(H505), C504(H504), C514(H514), C513(H513),
 C512(H512), C515(H515), C604(H604), C605(H605), C606(H606), C607(H607)
5.d Fitted hexagon refined as free rotating group:
 C108(C103,C104,C105,C106,C107), C213(C212,C211,N216,C215,C214), C303(C304,
 C305,C306,C307,C308), C411(N416,C415,C414,C413,C412), C611(C612,C613,C614,C615,
 N616), C111(C112,C113,C114,C115,N116), C204(C203,C208,C207,C206,C205),
 C311(C312,C313,C314,C315,N316), C408(C407,C406,C405,C404,C403), C508(C507,C506,
 C505,C504,C503), C514(C513,C512,C511,N516,C515), C603(C604,C605,C606,C607,C608)
5.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C118(H11C,H11D,H11E),
 C119(H11F,H11G,H11H), C218(H21C,H21D,H21E), C219(H21F,H21G,H21H), C318(H31C,
 H31D,H31E), C319(H31F,H31G,H31H), C418(H41C,H41D,H41E), C419(H41F,H41G,H41H),
 C518(H51C,H51D,H51E), C519(H51F,H51G,H51H), C618(H61C,H61D,H61E), C619(H61F,
 H61G,H61H)
;
_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 0.54877(2) 0.07918(2) 0.29857(3) 0.0825(2) Uani 1 1 d . . . . .
Au2 Au 0.55831(2) 0.05834(2) 0.20481(3) 0.0806(2) Uani 1 1 d . . . . .
Au3 Au 0.59852(2) 0.13740(2) 0.24030(3) 0.0803(2) Uani 1 1 d . . . . .
Au4 Au 0.50791(2) 0.16066(2) 0.26290(3) 0.0774(2) Uani 1 1 d . . . . .
Au5 Au 0.45674(2) 0.08574(2) 0.21717(3) 0.0790(2) Uani 1 1 d . . . . .
Au6 Au 0.50856(2) 0.13255(2) 0.16195(3) 0.0758(2) Uani 1 1 d . . . . .
Ag1 Ag 0.49817(4) 0.00869(3) 0.24336(5) 0.0861(3) Uani 1 1 d D . . . .
Ag2 Ag 0.60095(5) 0.15081(4) 0.33579(5) 0.0902(3) Uani 1 1 d D . . . .
Ag3 Ag 0.42426(4) 0.16628(3) 0.18325(5) 0.0822(3) Uani 1 1 d D . . . .
N4 N 0.4310(5) -0.0135(4) 0.2745(6) 0.097(4) Uani 1 1 d D . . . .
N7 N 0.5837(11) 0.1399(7) 0.4116(6) 0.175(6) Uani 1 1 d D U . . .
N10 N 0.3727(6) 0.1952(6) 0.2289(7) 0.141(4) Uani 1 1 d D U . . .
C101 C 0.5766(8) 0.0557(7) 0.3655(8) 0.114(7) Uani 1 1 d . . . . .
N102 N 0.5520(6) 0.0415(5) 0.3951(6) 0.110(5) Uani 1 1 d D . . . .
C108 C 0.6321(6) 0.0330(5) 0.4286(4) 0.122(3) Uani 1 1 d G U . . .
C103 C 0.5862(5) 0.0302(5) 0.4368(4) 0.122(3) Uani 1 1 d G U . . .
C104 C 0.5824(4) 0.0148(5) 0.4795(5) 0.122(3) Uani 1 1 d G U . . .
H104 H 0.551678 0.012902 0.485080 0.146 Uiso 1 1 calc R U . . .
C105 C 0.6245(5) 0.0024(4) 0.5140(4) 0.122(3) Uani 1 1 d G U . . .
H105 H 0.621953 -0.007835 0.542553 0.146 Uiso 1 1 calc R U . . .
C106 C 0.6704(4) 0.0053(5) 0.5057(4) 0.122(3) Uani 1 1 d G U . . .
H106 H 0.698548 -0.003006 0.528737 0.146 Uiso 1 1 calc R U . . .
C107 C 0.6742(4) 0.0206(5) 0.4630(5) 0.122(3) Uani 1 1 d G U . . .
H107 H 0.704868 0.022558 0.457448 0.146 Uiso 1 1 calc R U . . .
N109 N 0.6244(5) 0.0495(4) 0.3845(5) 0.100(4) Uani 1 1 d D . . . .
N209 N 0.6150(4) -0.0176(3) 0.2173(5) 0.083(4) Uani 1 1 d D . . . .
N202 N 0.5895(5) -0.0063(4) 0.1429(5) 0.086(4) Uani 1 1 d D . . . .
C201 C 0.5894(6) 0.0079(5) 0.1846(7) 0.091(5) Uani 1 1 d . . . . .
C213 C 0.6135(5) -0.0848(5) 0.3615(5) 0.166(12) Uani 1 1 d G . . . .
H213 H 0.632357 -0.099897 0.386732 0.199 Uiso 1 1 calc R U . . .
C212 C 0.6365(3) -0.0612(4) 0.3350(5) 0.130(8) Uani 1 1 d G . . . .
H212 H 0.670706 -0.060513 0.342564 0.156 Uiso 1 1 calc R U . . .
C211 C 0.6083(4) -0.0386(3) 0.2973(4) 0.090(4) Uani 1 1 d DG . . . .
N216 N 0.5571(3) -0.0396(3) 0.2860(4) 0.098(4) Uani 1 1 d G . . . .
C215 C 0.5341(3) -0.0632(4) 0.3125(5) 0.116(7) Uani 1 1 d G . . . .
H215 H 0.499889 -0.063856 0.304964 0.139 Uiso 1 1 calc R U . . .
C214 C 0.5623(5) -0.0858(4) 0.3502(5) 0.134(8) Uani 1 1 d G . . . .
H214 H 0.546947 -0.101568 0.367932 0.161 Uiso 1 1 calc R U . . .
N302 N 0.7089(5) 0.1545(4) 0.2580(6) 0.095(4) Uani 1 1 d D . . . .
C303 C 0.7439(4) 0.1821(3) 0.2782(4) 0.086(4) Uani 1 1 d G . . . .
C304 C 0.7951(4) 0.1827(3) 0.2924(5) 0.107(6) Uani 1 1 d G . . . .
H304 H 0.812686 0.160596 0.286311 0.128 Uiso 1 1 calc R U . . .
C305 C 0.8202(3) 0.2162(4) 0.3156(5) 0.122(7) Uani 1 1 d G . . . .
H305 H 0.854450 0.216517 0.325088 0.147 Uiso 1 1 calc R U . . .
C306 C 0.7939(4) 0.2491(4) 0.3247(5) 0.120(7) Uani 1 1 d G . . . .
H306 H 0.810652 0.271539 0.340199 0.144 Uiso 1 1 calc R U . . .
C307 C 0.7426(4) 0.2486(3) 0.3105(5) 0.107(6) Uani 1 1 d G . . . .
H307 H 0.725091 0.270640 0.316533 0.129 Uiso 1 1 calc R U . . .
C308 C 0.7176(3) 0.2151(3) 0.2872(5) 0.091(5) Uani 1 1 d G . . . .
N309 N 0.6684(4) 0.2061(4) 0.2728(6) 0.093(4) Uani 1 1 d D . . . .
C301 C 0.6632(7) 0.1672(5) 0.2542(8) 0.098(5) Uani 1 1 d . . . . .
C411 C 0.4581(4) 0.2642(3) 0.1760(4) 0.096(5) Uani 1 1 d DG . . . .
N416 N 0.4254(4) 0.2332(3) 0.1570(4) 0.098(4) Uani 1 1 d G . . . .
C415 C 0.3889(4) 0.2390(4) 0.1146(5) 0.120(7) Uani 1 1 d G . . . .
H415 H 0.366979 0.218260 0.101929 0.144 Uiso 1 1 calc R U . . .
C414 C 0.3850(5) 0.2757(4) 0.0913(4) 0.129(8) Uani 1 1 d G . . . .
H414 H 0.360522 0.279583 0.062918 0.155 Uiso 1 1 calc R U . . .
C413 C 0.4177(6) 0.3067(3) 0.1102(5) 0.124(7) Uani 1 1 d G . . . .
H413 H 0.415101 0.331284 0.094598 0.149 Uiso 1 1 calc R U . . .
C412 C 0.4543(5) 0.3009(3) 0.1526(5) 0.128(8) Uani 1 1 d G . . . .
H412 H 0.476138 0.321661 0.165289 0.153 Uiso 1 1 calc R U . . .
C611 C 0.3602(4) 0.1148(5) 0.0853(5) 0.138(3) Uani 1 1 d DG U . . .
C612 C 0.3183(5) 0.0936(5) 0.0610(5) 0.138(3) Uani 1 1 d G U . . .
H612 H 0.319895 0.075209 0.037703 0.166 Uiso 1 1 calc R U . . .
C613 C 0.2740(4) 0.0998(5) 0.0716(5) 0.139(3) Uani 1 1 d G U . . .
H613 H 0.245928 0.085541 0.055389 0.166 Uiso 1 1 calc R U . . .
C614 C 0.2715(4) 0.1272(5) 0.1065(5) 0.139(3) Uani 1 1 d G U . . .
H614 H 0.241877 0.131352 0.113593 0.166 Uiso 1 1 calc R U . . .
C615 C 0.3134(5) 0.1485(5) 0.1308(5) 0.138(3) Uani 1 1 d G U . . .
H615 H 0.311794 0.166830 0.154112 0.166 Uiso 1 1 calc R U . . .
N616 N 0.3577(4) 0.1423(5) 0.1202(5) 0.138(3) Uani 1 1 d G U . . .
C1 C 0.5281(6) 0.1087(4) 0.2304(9) 0.119(8) Uani 1 1 d . . . . .
C2 C 0.3498(6) -0.0464(5) 0.2773(8) 0.109(6) Uani 1 1 d D . . . .
H2A H 0.332725 -0.058275 0.247393 0.164 Uiso 1 1 calc R U . . .
H2B H 0.328943 -0.026741 0.285789 0.164 Uiso 1 1 calc R U . . .
H2C H 0.357950 -0.067055 0.301075 0.164 Uiso 1 1 calc R U . . .
C3 C 0.3947(6) -0.0272(5) 0.2736(8) 0.098(6) Uani 1 1 d D . . . .
C5 C 0.6220(13) 0.1200(9) 0.4972(7) 0.177(6) Uani 1 1 d D U . . .
H5A H 0.656585 0.123187 0.500864 0.265 Uiso 1 1 calc R U . . .
H5B H 0.615634 0.092925 0.505461 0.265 Uiso 1 1 calc R U . . .
H5C H 0.611862 0.138566 0.517606 0.265 Uiso 1 1 calc R U . . .
C6 C 0.5944(14) 0.1279(9) 0.4483(7) 0.176(6) Uani 1 1 d D U . . .
C8 C 0.3233(7) 0.2531(7) 0.2514(10) 0.143(5) Uani 1 1 d D U . . .
H8A H 0.327184 0.277952 0.236183 0.215 Uiso 1 1 calc R U . . .
H8B H 0.335907 0.256250 0.285097 0.215 Uiso 1 1 calc R U . . .
H8C H 0.288973 0.246162 0.243418 0.215 Uiso 1 1 calc R U . . .
C9 C 0.3504(7) 0.2213(7) 0.2357(10) 0.142(4) Uani 1 1 d D U . . .
C110 C 0.6620(6) 0.0571(5) 0.3609(7) 0.107(6) Uani 1 1 d D . . . .
H11A H 0.645931 0.065174 0.328525 0.128 Uiso 1 1 calc R U . . .
H11B H 0.679464 0.032180 0.359679 0.128 Uiso 1 1 calc R U . . .
C111 C 0.6983(5) 0.0882(4) 0.3831(9) 0.183(4) Uani 1 1 d DG U . . .
C112 C 0.7487(5) 0.0809(3) 0.3984(9) 0.183(4) Uani 1 1 d G U . . .
H112 H 0.760427 0.054534 0.401389 0.220 Uiso 1 1 calc R U . . .
C113 C 0.7817(4) 0.1129(5) 0.4094(9) 0.183(4) Uani 1 1 d G U . . .
H113 H 0.815453 0.107962 0.419718 0.220 Uiso 1 1 calc R U . . .
C114 C 0.7642(5) 0.1522(4) 0.4050(9) 0.183(4) Uani 1 1 d G U . . .
H114 H 0.786291 0.173653 0.412374 0.220 Uiso 1 1 calc R U . . .
C115 C 0.7138(5) 0.1596(3) 0.3896(9) 0.183(4) Uani 1 1 d G U . . .
H115 H 0.702103 0.185915 0.386702 0.220 Uiso 1 1 calc R U . . .
N116 N 0.6808(4) 0.1276(4) 0.3787(9) 0.183(4) Uani 1 1 d G U . . .
C117 C 0.4967(6) 0.0429(5) 0.3842(7) 0.124(4) Uani 1 1 d D U . . .
H117 H 0.483171 0.050862 0.351055 0.149 Uiso 1 1 calc R U . . .
C118 C 0.4760(8) 0.0018(6) 0.3904(8) 0.124(4) Uani 1 1 d D U . . .
H11C H 0.493194 -0.008799 0.420856 0.186 Uiso 1 1 calc R U . . .
H11D H 0.480173 -0.015985 0.366138 0.186 Uiso 1 1 calc R U . . .
H11E H 0.441559 0.004293 0.387956 0.186 Uiso 1 1 calc R U . . .
C119 C 0.4815(9) 0.0742(6) 0.4145(7) 0.124(4) Uani 1 1 d D U . . .
H11F H 0.447706 0.081614 0.400306 0.186 Uiso 1 1 calc R U . . .
H11G H 0.502102 0.097529 0.417074 0.186 Uiso 1 1 calc R U . . .
H11H H 0.484978 0.063296 0.445479 0.186 Uiso 1 1 calc R U . . .
C204 C 0.6257(4) -0.0683(3) 0.1151(4) 0.098(5) Uani 1 1 d G . . . .
H204 H 0.613820 -0.063664 0.082764 0.118 Uiso 1 1 calc R U . . .
C203 C 0.6135(4) -0.0420(3) 0.1468(5) 0.098(6) Uani 1 1 d G . . . .
C208 C 0.6312(4) -0.0489(3) 0.1952(4) 0.088(5) Uani 1 1 d G . . . .
C207 C 0.6611(4) -0.0820(3) 0.2119(4) 0.102(6) Uani 1 1 d G . . . .
H207 H 0.673006 -0.086646 0.244265 0.123 Uiso 1 1 calc R U . . .
C206 C 0.6733(4) -0.1083(2) 0.1802(5) 0.106(7) Uani 1 1 d G . . . .
H206 H 0.693318 -0.130474 0.191418 0.128 Uiso 1 1 calc R U . . .
C205 C 0.6556(4) -0.1014(3) 0.1319(5) 0.097(5) Uani 1 1 d G . . . .
H205 H 0.663726 -0.118983 0.110668 0.116 Uiso 1 1 calc R U . . .
C210 C 0.6293(6) -0.0119(4) 0.2681(5) 0.087(4) Uani 1 1 d D . . . .
H21A H 0.621011 0.015610 0.274127 0.104 Uiso 1 1 calc R U . . .
H21B H 0.664888 -0.014200 0.279430 0.104 Uiso 1 1 calc R U . . .
C217 C 0.5648(5) 0.0124(4) 0.0956(7) 0.113(7) Uani 1 1 d D . . . .
H217 H 0.574983 -0.003036 0.071641 0.135 Uiso 1 1 calc R U . . .
C218 C 0.5092(6) 0.0088(8) 0.0843(8) 0.129(8) Uani 1 1 d D . . . .
H21C H 0.498516 0.020078 0.109760 0.194 Uiso 1 1 calc R U . . .
H21D H 0.499878 -0.019055 0.080402 0.194 Uiso 1 1 calc R U . . .
H21E H 0.493906 0.023166 0.055612 0.194 Uiso 1 1 calc R U . . .
C219 C 0.5839(9) 0.0550(5) 0.0948(9) 0.122(7) Uani 1 1 d D . . . .
H21F H 0.573417 0.065193 0.063055 0.183 Uiso 1 1 calc R U . . .
H21G H 0.619247 0.054880 0.105799 0.183 Uiso 1 1 calc R U . . .
H21H H 0.571021 0.071763 0.115016 0.183 Uiso 1 1 calc R U . . .
C310 C 0.6274(5) 0.2326(4) 0.2716(5) 0.083(4) Uani 1 1 d D . . . .
H31A H 0.597010 0.218358 0.256956 0.100 Uiso 1 1 calc R U . . .
H31B H 0.629061 0.255498 0.251670 0.100 Uiso 1 1 calc R U . . .
C311 C 0.6253(5) 0.2478(3) 0.3178(4) 0.093(5) Uani 1 1 d DG . . . .
C312 C 0.6278(6) 0.2885(3) 0.3292(5) 0.125(7) Uani 1 1 d G . . . .
H312 H 0.632445 0.307436 0.307560 0.150 Uiso 1 1 calc R U . . .
C313 C 0.6235(6) 0.3009(3) 0.3728(6) 0.142(9) Uani 1 1 d G . . . .
H313 H 0.625186 0.328195 0.380430 0.170 Uiso 1 1 calc R U . . .
C314 C 0.6166(6) 0.2727(4) 0.4051(4) 0.138(9) Uani 1 1 d G . . . .
H314 H 0.613647 0.280982 0.434325 0.166 Uiso 1 1 calc R U . . .
C315 C 0.6140(5) 0.2319(4) 0.3937(4) 0.118(7) Uani 1 1 d G . . . .
H315 H 0.609365 0.213009 0.415349 0.142 Uiso 1 1 calc R U . . .
N316 N 0.6183(4) 0.2195(3) 0.3501(4) 0.098(4) Uani 1 1 d G . . . .
C317 C 0.7204(7) 0.1160(4) 0.2364(7) 0.102(6) Uani 1 1 d D . . . .
H317 H 0.755216 0.118294 0.237429 0.123 Uiso 1 1 calc R U . . .
C318 C 0.7188(11) 0.0817(5) 0.2696(10) 0.164(12) Uani 1 1 d D . . . .
H31C H 0.742877 0.086262 0.299442 0.246 Uiso 1 1 calc R U . . .
H31D H 0.725968 0.056870 0.256237 0.246 Uiso 1 1 calc R U . . .
H31E H 0.686558 0.080259 0.274151 0.246 Uiso 1 1 calc R U . . .
C319 C 0.6934(9) 0.1119(7) 0.1843(8) 0.146(9) Uani 1 1 d D . . . .
H31F H 0.658973 0.107220 0.180633 0.219 Uiso 1 1 calc R U . . .
H31G H 0.706791 0.089652 0.171234 0.219 Uiso 1 1 calc R U . . .
H31H H 0.697221 0.136215 0.168149 0.219 Uiso 1 1 calc R U . . .
C401 C 0.4841(6) 0.2139(5) 0.2845(6) 0.084(4) Uani 1 1 d . . . . .
N409 N 0.4803(6) 0.2483(4) 0.2614(6) 0.107(5) Uani 1 1 d D . . . .
C408 C 0.4608(6) 0.2766(4) 0.2842(6) 0.132(3) Uani 1 1 d G U . . .
C407 C 0.4486(6) 0.3168(4) 0.2740(5) 0.132(3) Uani 1 1 d G U . . .
H407 H 0.455757 0.329100 0.248299 0.158 Uiso 1 1 calc R U . . .
C406 C 0.4258(6) 0.3387(3) 0.3020(6) 0.132(3) Uani 1 1 d G U . . .
H406 H 0.417674 0.365611 0.295168 0.158 Uiso 1 1 calc R U . . .
C405 C 0.4151(5) 0.3204(4) 0.3404(5) 0.132(3) Uani 1 1 d G U . . .
H405 H 0.399884 0.335027 0.359166 0.159 Uiso 1 1 calc R U . . .
C404 C 0.4273(6) 0.2802(4) 0.3506(5) 0.132(3) Uani 1 1 d G U . . .
H404 H 0.420176 0.267932 0.376296 0.158 Uiso 1 1 calc R U . . .
C403 C 0.4501(6) 0.2583(3) 0.3226(6) 0.132(3) Uani 1 1 d G U . . .
N402 N 0.4659(5) 0.2186(4) 0.3214(5) 0.095(4) Uani 1 1 d D . . . .
C410 C 0.4970(6) 0.2553(6) 0.2198(5) 0.109(6) Uani 1 1 d D . . . .
H41A H 0.514822 0.231606 0.214548 0.131 Uiso 1 1 calc R U . . .
H41B H 0.520079 0.277586 0.226411 0.131 Uiso 1 1 calc R U . . .
C417 C 0.4639(7) 0.1894(6) 0.3597(6) 0.130(8) Uani 1 1 d D . . . .
H417 H 0.481928 0.165644 0.353827 0.156 Uiso 1 1 calc R U . . .
C418 C 0.4916(8) 0.2029(8) 0.4093(6) 0.132(8) Uani 1 1 d D . . . .
H41C H 0.522824 0.214230 0.409133 0.198 Uiso 1 1 calc R U . . .
H41D H 0.496968 0.180244 0.430331 0.198 Uiso 1 1 calc R U . . .
H41E H 0.472563 0.222913 0.419857 0.198 Uiso 1 1 calc R U . . .
C419 C 0.4124(7) 0.1744(7) 0.3553(10) 0.136(8) Uani 1 1 d D . . . .
H41F H 0.388875 0.194639 0.340231 0.204 Uiso 1 1 calc R U . . .
H41G H 0.409079 0.168862 0.386223 0.204 Uiso 1 1 calc R U . . .
H41H H 0.406371 0.150246 0.336680 0.204 Uiso 1 1 calc R U . . .
C501 C 0.3883(5) 0.0573(4) 0.1988(6) 0.079(4) Uani 1 1 d . . . . .
N509 N 0.3757(4) 0.0311(3) 0.1652(4) 0.076(3) Uani 1 1 d D . . . .
C508 C 0.3288(3) 0.0183(3) 0.1615(4) 0.088(5) Uani 1 1 d G . . . .
C507 C 0.2973(4) -0.0089(3) 0.1318(4) 0.099(5) Uani 1 1 d G . . . .
H507 H 0.307033 -0.021590 0.107820 0.118 Uiso 1 1 calc R U . . .
C506 C 0.2513(4) -0.0170(3) 0.1380(4) 0.101(5) Uani 1 1 d G . . . .
H506 H 0.230248 -0.035202 0.118087 0.121 Uiso 1 1 calc R U . . .
C505 C 0.2368(3) 0.0020(3) 0.1738(5) 0.098(6) Uani 1 1 d G . . . .
H505 H 0.206007 -0.003426 0.177937 0.118 Uiso 1 1 calc R U . . .
C504 C 0.2683(4) 0.0292(3) 0.2035(4) 0.089(5) Uani 1 1 d G . . . .
H504 H 0.258551 0.041961 0.227521 0.106 Uiso 1 1 calc R U . . .
C503 C 0.3143(3) 0.0374(3) 0.1974(4) 0.088(5) Uani 1 1 d G . . . .
N502 N 0.3518(4) 0.0633(4) 0.2189(5) 0.083(3) Uani 1 1 d D . . . .
C510 C 0.4039(6) 0.0187(3) 0.1335(6) 0.090(5) Uani 1 1 d D . . . .
H51A H 0.432629 0.035980 0.138980 0.108 Uiso 1 1 calc R U . . .
H51B H 0.383890 0.023349 0.101255 0.108 Uiso 1 1 calc R U . . .
C514 C 0.4592(4) -0.1011(2) 0.1479(4) 0.102(2) Uani 1 1 d G U . . .
H514 H 0.472050 -0.127029 0.151429 0.122 Uiso 1 1 calc R U . . .
C513 C 0.4217(4) -0.0909(3) 0.1076(4) 0.102(2) Uani 1 1 d G U . . .
H513 H 0.409516 -0.110088 0.084196 0.122 Uiso 1 1 calc R U . . .
C512 C 0.4025(4) -0.0521(3) 0.1022(4) 0.101(2) Uani 1 1 d G U . . .
H512 H 0.377456 -0.045303 0.075296 0.122 Uiso 1 1 calc R U . . .
C511 C 0.4208(4) -0.0234(2) 0.1372(4) 0.101(2) Uani 1 1 d DG U . . .
N516 N 0.4582(4) -0.0336(3) 0.1775(4) 0.101(2) Uani 1 1 d G U . . .
C515 C 0.4775(4) -0.0724(3) 0.1828(4) 0.101(2) Uani 1 1 d G U . . .
H515 H 0.502525 -0.079182 0.209763 0.122 Uiso 1 1 calc R U . . .
C517 C 0.3551(5) 0.0926(4) 0.2586(5) 0.091(5) Uani 1 1 d D . . . .
H517 H 0.380661 0.112361 0.257977 0.110 Uiso 1 1 calc R U . . .
C518 C 0.3703(9) 0.0723(6) 0.3064(6) 0.116(6) Uani 1 1 d D . . . .
H51C H 0.342667 0.057861 0.311201 0.175 Uiso 1 1 calc R U . . .
H51D H 0.380973 0.092303 0.330685 0.175 Uiso 1 1 calc R U . . .
H51E H 0.396773 0.053876 0.307715 0.175 Uiso 1 1 calc R U . . .
C519 C 0.3073(5) 0.1154(6) 0.2528(9) 0.112(6) Uani 1 1 d D . . . .
H51F H 0.289354 0.116556 0.219866 0.168 Uiso 1 1 calc R U . . .
H51G H 0.314455 0.142210 0.264908 0.168 Uiso 1 1 calc R U . . .
H51H H 0.287754 0.101771 0.269911 0.168 Uiso 1 1 calc R U . . .
N602 N 0.4942(5) 0.1891(4) 0.0749(5) 0.090(4) Uani 1 1 d D . . . .
C603 C 0.4585(5) 0.2016(5) 0.0390(5) 0.140(3) Uani 1 1 d G U . . .
C604 C 0.4535(5) 0.2338(5) 0.0079(6) 0.140(3) Uani 1 1 d G U . . .
H604 H 0.479641 0.251485 0.010625 0.168 Uiso 1 1 calc R U . . .
C605 C 0.4094(6) 0.2396(4) -0.0272(5) 0.140(3) Uani 1 1 d G U . . .
H605 H 0.406052 0.261148 -0.048058 0.168 Uiso 1 1 calc R U . . .
C606 C 0.3703(5) 0.2132(5) -0.0313(5) 0.140(3) Uani 1 1 d G U . . .
H606 H 0.340777 0.217037 -0.054811 0.169 Uiso 1 1 calc R U . . .
C607 C 0.3753(5) 0.1809(5) -0.0002(6) 0.140(3) Uani 1 1 d G U . . .
H607 H 0.349091 0.163263 -0.002881 0.168 Uiso 1 1 calc R U . . .
C608 C 0.4193(6) 0.1752(5) 0.0350(5) 0.140(3) Uani 1 1 d G U . . .
N609 N 0.4332(5) 0.1482(4) 0.0700(5) 0.092(4) Uani 1 1 d D . . . .
C601 C 0.4799(6) 0.1565(5) 0.0973(8) 0.096(5) Uani 1 1 d . . . . .
C610 C 0.4085(6) 0.1113(4) 0.0764(8) 0.107(6) Uani 1 1 d D . . . .
H61A H 0.430153 0.096706 0.102645 0.128 Uiso 1 1 calc R U . . .
H61B H 0.404404 0.094934 0.048308 0.128 Uiso 1 1 calc R U . . .
C617 C 0.5463(5) 0.2048(4) 0.0890(6) 0.099(5) Uani 1 1 d D . . . .
H617 H 0.550603 0.219458 0.061553 0.118 Uiso 1 1 calc R U . . .
C618 C 0.5526(9) 0.2353(8) 0.1284(9) 0.154(11) Uani 1 1 d D . . . .
H61C H 0.560173 0.261187 0.117697 0.231 Uiso 1 1 calc R U . . .
H61D H 0.578964 0.227035 0.155209 0.231 Uiso 1 1 calc R U . . .
H61E H 0.522546 0.237139 0.137402 0.231 Uiso 1 1 calc R U . . .
C619 C 0.5845(6) 0.1717(5) 0.0997(9) 0.122(7) Uani 1 1 d D . . . .
H61F H 0.581973 0.156733 0.126776 0.183 Uiso 1 1 calc R U . . .
H61G H 0.616867 0.183381 0.106319 0.183 Uiso 1 1 calc R U . . .
H61H H 0.579118 0.154064 0.072973 0.183 Uiso 1 1 calc R U . . .
F11 F 0.3298(4) 0.0544(3) -0.0316(4) 0.173(3) Uani 1 1 d D U . . .
F12 F 0.4020(3) 0.0221(4) 0.0129(4) 0.171(3) Uani 1 1 d D U . . .
F13 F 0.3253(4) 0.0035(4) 0.0224(4) 0.170(3) Uani 1 1 d D U . . .
F14 F 0.3448(5) -0.0130(3) -0.0477(4) 0.173(3) Uani 1 1 d D U . . .
B1 B 0.3505(4) 0.0167(4) -0.0110(4) 0.172(3) Uani 1 1 d D U . . .
F21 F 0.7527(4) -0.0402(4) 0.3167(3) 0.197(4) Uani 1 1 d D U . . .
F22 F 0.8125(4) -0.0586(4) 0.3868(4) 0.200(4) Uani 1 1 d D U . . .
F23 F 0.8081(5) 0.0082(3) 0.3598(5) 0.200(4) Uani 1 1 d D U . . .
F24 F 0.7458(4) -0.0176(5) 0.3901(4) 0.194(4) Uani 1 1 d D U . . .
B2 B 0.7795(4) -0.0270(4) 0.3633(4) 0.197(4) Uani 1 1 d D U . . .
F31 F 0.6421(5) 0.2061(5) 0.5004(5) 0.246(5) Uani 1 1 d D U . . .
F32 F 0.5627(4) 0.2159(5) 0.5089(6) 0.247(5) Uani 1 1 d D U . . .
F33 F 0.6317(6) 0.2166(5) 0.5758(4) 0.247(5) Uani 1 1 d D U . . .
F34 F 0.6187(6) 0.2699(3) 0.5213(6) 0.247(5) Uani 1 1 d D U . . .
B3 B 0.6139(5) 0.2271(4) 0.5265(5) 0.247(5) Uani 1 1 d D U . . .
F41 F 0.5817(4) 0.3175(2) 0.2044(5) 0.178(3) Uani 1 1 d D U . . .
F42 F 0.6221(3) 0.3686(3) 0.2562(4) 0.181(3) Uani 1 1 d D U . . .
F43 F 0.5603(4) 0.3853(3) 0.1867(4) 0.180(3) Uani 1 1 d D U . . .
F44 F 0.5392(4) 0.3533(4) 0.2494(4) 0.181(3) Uani 1 1 d D U . . .
B4 B 0.5758(4) 0.3562(3) 0.2242(4) 0.180(3) Uani 1 1 d D U . . .
F51 F 0.2836(14) 0.3477(12) 0.0938(11) 0.252(8) Uani 0.5 1 d D U P A 1
F52 F 0.2489(13) 0.2978(9) 0.1312(15) 0.253(8) Uani 0.5 1 d D U P A 1
F53 F 0.3204(10) 0.3326(12) 0.1743(13) 0.252(8) Uani 0.5 1 d D U P A 1
F54 F 0.2436(12) 0.3659(10) 0.1505(15) 0.251(8) Uani 0.5 1 d D U P A 1
B5 B 0.2743(9) 0.3360(8) 0.1376(10) 0.252(8) Uani 0.5 1 d D U P A 1
F61 F 0.2026(5) 0.1843(4) 0.1115(5) 0.117(3) Uani 0.5 1 d D U P B 2
F62 F 0.2697(4) 0.2285(4) 0.1382(6) 0.117(3) Uani 0.5 1 d D U P B 2
F63 F 0.2342(6) 0.1980(4) 0.1927(4) 0.116(3) Uani 0.5 1 d D U P B 2
F64 F 0.1907(5) 0.2480(3) 0.1411(6) 0.116(3) Uani 0.5 1 d D U P B 2
B6 B 0.2242(5) 0.2148(4) 0.1459(5) 0.117(3) Uani 0.5 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 Au2 2.9351(10) . ?
Au1 Au3 3.1684(9) . ?
Au1 Au4 3.0114(9) . ?
Au1 Au5 3.0056(10) . ?
Au1 Ag1 2.9754(14) . ?
Au1 Ag2 2.8492(14) . ?
Au1 C101 2.06(2) . ?
Au1 C1 2.16(3) . ?
Au2 Au3 2.9332(8) . ?
Au2 Au5 3.1308(8) . ?
Au2 Au6 2.9392(9) . ?
Au2 Ag1 2.8277(12) . ?
Au2 C201 2.057(18) . ?
Au2 C1 2.111(12) . ?
Au3 Au4 2.9279(8) . ?
Au3 Au6 2.9149(10) . ?
Au3 Ag2 2.8316(16) . ?
Au3 C301 2.017(17) . ?
Au3 C1 2.152(13) . ?
Au4 Au5 2.9985(9) . ?
Au4 Au6 3.1242(9) . ?
Au4 Ag2 2.9046(15) . ?
Au4 Ag3 2.8268(14) . ?
Au4 C1 2.129(12) . ?
Au4 C401 2.056(16) . ?
Au5 Au6 2.9269(8) . ?
Au5 Ag1 2.8284(13) . ?
Au5 Ag3 2.9108(13) . ?
Au5 C1 2.087(13) . ?
Au5 C501 2.083(14) . ?
Au6 Ag3 2.8599(12) . ?
Au6 C1 2.09(3) . ?
Au6 C601 2.01(2) . ?
Ag1 N4 2.445(10) . ?
Ag1 N216 2.396(9) . ?
Ag1 N516 2.402(8) . ?
Ag2 N7 2.445(12) . ?
Ag2 N116 2.382(11) . ?
Ag2 N316 2.346(8) . ?
Ag3 N10 2.444(11) . ?
Ag3 N416 2.357(9) . ?
Ag3 N616 2.376(10) . ?
N4 C3 1.117(15) . ?
N7 C6 1.113(16) . ?
N10 C9 1.121(15) . ?
C101 N102 1.35(2) . ?
C101 N109 1.32(2) . ?
N102 C103 1.383(19) . ?
N102 C117 1.507(12) . ?
C108 C103 1.3900 . ?
C108 C107 1.3900 . ?
C108 N109 1.367(18) . ?
C103 C104 1.3900 . ?
C104 H104 0.9300 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
N109 C110 1.451(11) . ?
N209 C201 1.33(2) . ?
N209 C208 1.372(14) . ?
N209 C210 1.450(11) . ?
N202 C201 1.32(2) . ?
N202 C203 1.355(14) . ?
N202 C217 1.504(12) . ?
C213 H213 0.9300 . ?
C213 C212 1.3900 . ?
C213 C214 1.3900 . ?
C212 H212 0.9300 . ?
C212 C211 1.3900 . ?
C211 N216 1.3900 . ?
C211 C210 1.473(10) . ?
N216 C215 1.3900 . ?
C215 H215 0.9300 . ?
C215 C214 1.3900 . ?
C214 H214 0.9300 . ?
N302 C303 1.354(16) . ?
N302 C301 1.33(2) . ?
N302 C317 1.507(12) . ?
C303 C304 1.3900 . ?
C303 C308 1.3900 . ?
C304 H304 0.9300 . ?
C304 C305 1.3900 . ?
C305 H305 0.9300 . ?
C305 C306 1.3900 . ?
C306 H306 0.9300 . ?
C306 C307 1.3900 . ?
C307 H307 0.9300 . ?
C307 C308 1.3900 . ?
C308 N309 1.368(14) . ?
N309 C301 1.39(2) . ?
N309 C310 1.449(11) . ?
C411 N416 1.3900 . ?
C411 C412 1.3900 . ?
C411 C410 1.470(10) . ?
N416 C415 1.3900 . ?
C415 H415 0.9300 . ?
C415 C414 1.3900 . ?
C414 H414 0.9300 . ?
C414 C413 1.3900 . ?
C413 H413 0.9300 . ?
C413 C412 1.3900 . ?
C412 H412 0.9300 . ?
C611 C612 1.3900 . ?
C611 N616 1.3900 . ?
C611 C610 1.467(10) . ?
C612 H612 0.9300 . ?
C612 C613 1.3900 . ?
C613 H613 0.9300 . ?
C613 C614 1.3900 . ?
C614 H614 0.9300 . ?
C614 C615 1.3900 . ?
C615 H615 0.9300 . ?
C615 N616 1.3900 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.453(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.456(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.457(18) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.471(10) . ?
C111 C112 1.3900 . ?
C111 N116 1.3900 . ?
C112 H112 0.9300 . ?
C112 C113 1.3900 . ?
C113 H113 0.9300 . ?
C113 C114 1.3900 . ?
C114 H114 0.9300 . ?
C114 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 N116 1.3900 . ?
C117 H117 0.9800 . ?
C117 C118 1.513(10) . ?
C117 C119 1.510(10) . ?
C118 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C204 H204 0.9300 . ?
C204 C203 1.3900 . ?
C204 C205 1.3900 . ?
C203 C208 1.3900 . ?
C208 C207 1.3900 . ?
C207 H207 0.9300 . ?
C207 C206 1.3900 . ?
C206 H206 0.9300 . ?
C206 C205 1.3900 . ?
C205 H205 0.9300 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C217 H217 0.9800 . ?
C217 C218 1.518(10) . ?
C217 C219 1.514(10) . ?
C218 H21C 0.9600 . ?
C218 H21D 0.9600 . ?
C218 H21E 0.9600 . ?
C219 H21F 0.9600 . ?
C219 H21G 0.9600 . ?
C219 H21H 0.9600 . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C310 C311 1.468(10) . ?
C311 C312 1.3900 . ?
C311 N316 1.3900 . ?
C312 H312 0.9300 . ?
C312 C313 1.3900 . ?
C313 H313 0.9300 . ?
C313 C314 1.3900 . ?
C314 H314 0.9300 . ?
C314 C315 1.3900 . ?
C315 H315 0.9300 . ?
C315 N316 1.3900 . ?
C317 H317 0.9800 . ?
C317 C318 1.509(10) . ?
C317 C319 1.513(10) . ?
C318 H31C 0.9600 . ?
C318 H31D 0.9600 . ?
C318 H31E 0.9600 . ?
C319 H31F 0.9600 . ?
C319 H31G 0.9600 . ?
C319 H31H 0.9600 . ?
C401 N409 1.32(2) . ?
C401 N402 1.34(2) . ?
N409 C408 1.361(16) . ?
N409 C410 1.452(11) . ?
C408 C407 1.3900 . ?
C408 C403 1.3900 . ?
C407 H407 0.9300 . ?
C407 C406 1.3900 . ?
C406 H406 0.9300 . ?
C406 C405 1.3900 . ?
C405 H405 0.9300 . ?
C405 C404 1.3900 . ?
C404 H404 0.9300 . ?
C404 C403 1.3900 . ?
C403 N402 1.395(15) . ?
N402 C417 1.501(12) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C417 H417 0.9800 . ?
C417 C418 1.519(10) . ?
C417 C419 1.511(10) . ?
C418 H41C 0.9600 . ?
C418 H41D 0.9600 . ?
C418 H41E 0.9600 . ?
C419 H41F 0.9600 . ?
C419 H41G 0.9600 . ?
C419 H41H 0.9600 . ?
C501 N509 1.290(19) . ?
C501 N502 1.342(18) . ?
N509 C508 1.367(12) . ?
N509 C510 1.450(11) . ?
C508 C507 1.3900 . ?
C508 C503 1.3900 . ?
C507 H507 0.9300 . ?
C507 C506 1.3900 . ?
C506 H506 0.9300 . ?
C506 C505 1.3900 . ?
C505 H505 0.9300 . ?
C505 C504 1.3900 . ?
C504 H504 0.9300 . ?
C504 C503 1.3900 . ?
C503 N502 1.372(14) . ?
N502 C517 1.506(12) . ?
C510 H51A 0.9700 . ?
C510 H51B 0.9700 . ?
C510 C511 1.472(10) . ?
C514 H514 0.9300 . ?
C514 C513 1.3900 . ?
C514 C515 1.3900 . ?
C513 H513 0.9300 . ?
C513 C512 1.3900 . ?
C512 H512 0.9300 . ?
C512 C511 1.3900 . ?
C511 N516 1.3900 . ?
N516 C515 1.3900 . ?
C515 H515 0.9300 . ?
C517 H517 0.9800 . ?
C517 C518 1.509(10) . ?
C517 C519 1.517(10) . ?
C518 H51C 0.9600 . ?
C518 H51D 0.9600 . ?
C518 H51E 0.9600 . ?
C519 H51F 0.9600 . ?
C519 H51G 0.9600 . ?
C519 H51H 0.9600 . ?
N602 C603 1.306(18) . ?
N602 C601 1.38(2) . ?
N602 C617 1.506(12) . ?
C603 C604 1.3900 . ?
C603 C608 1.3900 . ?
C604 H604 0.9300 . ?
C604 C605 1.3900 . ?
C605 H605 0.9300 . ?
C605 C606 1.3900 . ?
C606 H606 0.9300 . ?
C606 C607 1.3900 . ?
C607 H607 0.9300 . ?
C607 C608 1.3900 . ?
C608 N609 1.337(17) . ?
N609 C601 1.36(2) . ?
N609 C610 1.451(11) . ?
C610 H61A 0.9700 . ?
C610 H61B 0.9700 . ?
C617 H617 0.9800 . ?
C617 C618 1.516(10) . ?
C617 C619 1.510(10) . ?
C618 H61C 0.9600 . ?
C618 H61D 0.9600 . ?
C618 H61E 0.9600 . ?
C619 H61F 0.9600 . ?
C619 H61G 0.9600 . ?
C619 H61H 0.9600 . ?
F11 B1 1.442(9) . ?
F12 B1 1.438(9) . ?
F13 B1 1.439(9) . ?
F14 B1 1.437(9) . ?
F21 B2 1.435(9) . ?
F22 B2 1.445(9) . ?
F23 B2 1.442(9) . ?
F24 B2 1.434(9) . ?
F31 B3 1.436(9) . ?
F32 B3 1.441(9) . ?
F33 B3 1.441(9) . ?
F34 B3 1.439(9) . ?
F41 B4 1.438(9) . ?
F42 B4 1.439(9) . ?
F43 B4 1.439(9) . ?
F44 B4 1.440(9) . ?
F51 B5 1.442(9) . ?
F52 B5 1.442(9) . ?
F53 B5 1.442(9) . ?
F54 B5 1.439(9) . ?
F61 B6 1.441(9) . ?
F62 B6 1.441(9) . ?
F63 B6 1.440(9) . ?
F64 B6 1.434(9) . ?

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
Au2 Au1 Au3 57.29(2) . . ?
Au2 Au1 Au4 90.67(3) . . ?
Au2 Au1 Au5 63.59(2) . . ?
Au2 Au1 Ag1 57.16(3) . . ?
Au4 Au1 Au3 56.49(2) . . ?
Au5 Au1 Au3 86.55(3) . . ?
Au5 Au1 Au4 59.78(2) . . ?
Ag1 Au1 Au3 113.69(4) . . ?
Ag1 Au1 Au4 116.00(4) . . ?
Ag1 Au1 Au5 56.44(3) . . ?
Ag2 Au1 Au2 112.55(4) . . ?
Ag2 Au1 Au3 55.84(3) . . ?
Ag2 Au1 Au4 59.34(3) . . ?
Ag2 Au1 Au5 118.91(4) . . ?
Ag2 Au1 Ag1 169.52(4) . . ?
C101 Au1 Au2 134.5(5) . . ?
C101 Au1 Au3 130.0(7) . . ?
C101 Au1 Au4 132.8(6) . . ?
C101 Au1 Au5 143.3(6) . . ?
C101 Au1 Ag1 102.7(7) . . ?
C101 Au1 Ag2 86.1(7) . . ?
C101 Au1 C1 172.5(8) . . ?
C1 Au1 Au2 45.9(3) . . ?
C1 Au1 Au3 42.6(4) . . ?
C1 Au1 Au4 45.0(3) . . ?
C1 Au1 Au5 44.0(4) . . ?
C1 Au1 Ag1 83.5(3) . . ?
C1 Au1 Ag2 87.4(3) . . ?
Au1 Au2 Au5 59.30(2) . . ?
Au1 Au2 Au6 92.67(2) . . ?
Au3 Au2 Au1 65.36(2) . . ?
Au3 Au2 Au5 88.50(2) . . ?
Au3 Au2 Au6 59.52(2) . . ?
Au6 Au2 Au5 57.553(19) . . ?
Ag1 Au2 Au1 62.14(3) . . ?
Ag1 Au2 Au3 126.50(4) . . ?
Ag1 Au2 Au5 56.40(3) . . ?
Ag1 Au2 Au6 113.11(3) . . ?
C201 Au2 Au1 128.8(6) . . ?
C201 Au2 Au3 132.6(4) . . ?
C201 Au2 Au5 138.8(4) . . ?
C201 Au2 Au6 138.6(6) . . ?
C201 Au2 Ag1 89.8(5) . . ?
C201 Au2 C1 176.1(9) . . ?
C1 Au2 Au1 47.3(7) . . ?
C1 Au2 Au3 47.1(4) . . ?
C1 Au2 Au5 41.5(4) . . ?
C1 Au2 Au6 45.3(7) . . ?
C1 Au2 Ag1 88.1(5) . . ?
Au2 Au3 Au1 57.35(2) . . ?
Au4 Au3 Au1 59.05(2) . . ?
Au4 Au3 Au2 92.38(2) . . ?
Au6 Au3 Au1 88.52(2) . . ?
Au6 Au3 Au2 60.34(2) . . ?
Au6 Au3 Au4 64.65(2) . . ?
Ag2 Au3 Au1 56.36(3) . . ?
Ag2 Au3 Au2 113.13(4) . . ?
Ag2 Au3 Au4 60.54(3) . . ?
Ag2 Au3 Au6 124.48(3) . . ?
C301 Au3 Au1 134.9(6) . . ?
C301 Au3 Au2 138.5(5) . . ?
C301 Au3 Au4 128.7(5) . . ?
C301 Au3 Au6 136.5(6) . . ?
C301 Au3 Ag2 87.5(6) . . ?
C301 Au3 C1 174.9(7) . . ?
C1 Au3 Au1 42.9(7) . . ?
C1 Au3 Au2 46.0(3) . . ?
C1 Au3 Au4 46.5(3) . . ?
C1 Au3 Au6 45.7(7) . . ?
C1 Au3 Ag2 88.0(6) . . ?
Au1 Au4 Au6 87.65(2) . . ?
Au3 Au4 Au1 64.46(2) . . ?
Au3 Au4 Au5 91.18(2) . . ?
Au3 Au4 Au6 57.47(2) . . ?
Au5 Au4 Au1 60.01(2) . . ?
Au5 Au4 Au6 57.07(2) . . ?
Ag2 Au4 Au1 57.55(3) . . ?
Ag2 Au4 Au3 58.09(3) . . ?
Ag2 Au4 Au5 117.35(3) . . ?
Ag2 Au4 Au6 114.97(3) . . ?
Ag3 Au4 Au1 119.81(3) . . ?
Ag3 Au4 Au3 114.09(3) . . ?
Ag3 Au4 Au5 59.87(3) . . ?
Ag3 Au4 Au6 57.18(3) . . ?
Ag3 Au4 Ag2 172.14(4) . . ?
C1 Au4 Au1 45.9(7) . . ?
C1 Au4 Au3 47.2(4) . . ?
C1 Au4 Au5 44.1(4) . . ?
C1 Au4 Au6 41.8(7) . . ?
C1 Au4 Ag2 86.5(6) . . ?
C1 Au4 Ag3 87.0(6) . . ?
C401 Au4 Au1 142.3(5) . . ?
C401 Au4 Au3 133.0(5) . . ?
C401 Au4 Au5 133.9(5) . . ?
C401 Au4 Au6 130.0(5) . . ?
C401 Au4 Ag2 100.1(4) . . ?
C401 Au4 Ag3 86.0(4) . . ?
C401 Au4 C1 171.7(9) . . ?
Au1 Au5 Au2 57.11(2) . . ?
Au4 Au5 Au1 60.21(2) . . ?
Au4 Au5 Au2 87.24(2) . . ?
Au6 Au5 Au1 91.49(2) . . ?
Au6 Au5 Au2 57.934(19) . . ?
Au6 Au5 Au4 63.63(2) . . ?
Ag1 Au5 Au1 61.24(3) . . ?
Ag1 Au5 Au2 56.38(3) . . ?
Ag1 Au5 Au4 121.19(4) . . ?
Ag1 Au5 Au6 113.46(3) . . ?
Ag1 Au5 Ag3 172.12(4) . . ?
Ag3 Au5 Au1 117.26(3) . . ?
Ag3 Au5 Au2 115.94(3) . . ?
Ag3 Au5 Au4 57.13(3) . . ?
Ag3 Au5 Au6 58.67(3) . . ?
C1 Au5 Au1 46.0(7) . . ?
C1 Au5 Au2 42.1(3) . . ?
C1 Au5 Au4 45.2(3) . . ?
C1 Au5 Au6 45.6(7) . . ?
C1 Au5 Ag1 88.6(5) . . ?
C1 Au5 Ag3 85.6(5) . . ?
C501 Au5 Au1 134.9(4) . . ?
C501 Au5 Au2 130.8(4) . . ?
C501 Au5 Au4 141.9(4) . . ?
C501 Au5 Au6 132.1(5) . . ?
C501 Au5 Ag1 86.8(4) . . ?
C501 Au5 Ag3 98.5(4) . . ?
C501 Au5 C1 172.7(6) . . ?
Au2 Au6 Au4 88.41(3) . . ?
Au3 Au6 Au2 60.14(2) . . ?
Au3 Au6 Au4 57.88(2) . . ?
Au3 Au6 Au5 92.90(3) . . ?
Au5 Au6 Au2 64.51(2) . . ?
Au5 Au6 Au4 59.30(2) . . ?
Ag3 Au6 Au2 124.12(3) . . ?
Ag3 Au6 Au3 113.49(4) . . ?
Ag3 Au6 Au4 56.17(3) . . ?
Ag3 Au6 Au5 60.39(3) . . ?
C1 Au6 Au2 45.9(3) . . ?
C1 Au6 Au3 47.5(4) . . ?
C1 Au6 Au4 42.7(3) . . ?
C1 Au6 Au5 45.5(4) . . ?
C1 Au6 Ag3 86.8(3) . . ?
C601 Au6 Au2 138.9(4) . . ?
C601 Au6 Au3 139.1(5) . . ?
C601 Au6 Au4 132.5(4) . . ?
C601 Au6 Au5 127.3(5) . . ?
C601 Au6 Ag3 85.2(4) . . ?
C601 Au6 C1 171.7(6) . . ?
Au2 Ag1 Au1 60.70(3) . . ?
Au2 Ag1 Au5 67.22(3) . . ?
Au5 Ag1 Au1 62.32(3) . . ?
N4 Ag1 Au1 109.6(4) . . ?
N4 Ag1 Au2 161.1(3) . . ?
N4 Ag1 Au5 94.0(3) . . ?
N216 Ag1 Au1 94.8(3) . . ?
N216 Ag1 Au2 101.1(2) . . ?
N216 Ag1 Au5 157.1(3) . . ?
N216 Ag1 N4 95.7(4) . . ?
N216 Ag1 N516 97.5(4) . . ?
N516 Ag1 Au1 160.8(3) . . ?
N516 Ag1 Au2 102.3(3) . . ?
N516 Ag1 Au5 104.1(3) . . ?
N516 Ag1 N4 83.7(5) . . ?
Au1 Ag2 Au4 63.11(3) . . ?
Au3 Ag2 Au1 67.80(4) . . ?
Au3 Ag2 Au4 61.37(3) . . ?
N7 Ag2 Au1 90.7(6) . . ?
N7 Ag2 Au3 158.5(6) . . ?
N7 Ag2 Au4 108.6(7) . . ?
N116 Ag2 Au1 104.1(4) . . ?
N116 Ag2 Au3 103.2(6) . . ?
N116 Ag2 Au4 162.3(5) . . ?
N116 Ag2 N7 82.7(9) . . ?
N316 Ag2 Au1 160.0(3) . . ?
N316 Ag2 Au3 106.0(3) . . ?
N316 Ag2 Au4 97.1(3) . . ?
N316 Ag2 N7 93.7(6) . . ?
N316 Ag2 N116 95.8(5) . . ?
Au4 Ag3 Au5 62.99(3) . . ?
Au4 Ag3 Au6 66.65(3) . . ?
Au6 Ag3 Au5 60.95(3) . . ?
N10 Ag3 Au4 93.3(5) . . ?
N10 Ag3 Au5 110.6(5) . . ?
N10 Ag3 Au6 160.0(5) . . ?
N416 Ag3 Au4 104.4(3) . . ?
N416 Ag3 Au5 161.2(3) . . ?
N416 Ag3 Au6 101.9(3) . . ?
N416 Ag3 N10 82.9(6) . . ?
N416 Ag3 N616 98.1(5) . . ?
N616 Ag3 Au4 156.6(4) . . ?
N616 Ag3 Au5 93.6(4) . . ?
N616 Ag3 Au6 102.8(4) . . ?
N616 Ag3 N10 95.7(6) . . ?
C3 N4 Ag1 157.2(17) . . ?
C6 N7 Ag2 151(3) . . ?
C9 N10 Ag3 149(2) . . ?
N102 C101 Au1 128.8(16) . . ?
N109 C101 Au1 122.2(14) . . ?
N109 C101 N102 108.8(18) . . ?
C101 N102 C117 123.2(17) . . ?
C103 N102 C101 108.3(16) . . ?
C103 N102 C117 128.2(16) . . ?
C103 C108 C107 120.0 . . ?
C103 C108 N109 106.9(12) . . ?
C107 C108 N109 133.1(12) . . ?
C108 C103 N102 106.0(12) . . ?
C108 C103 C104 120.0 . . ?
C104 C103 N102 133.8(12) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 N109 C101 109.4(15) . . ?
C108 N109 C110 125.9(15) . . ?
C110 N109 C101 124.6(16) . . ?
C208 N209 C201 108.9(14) . . ?
C210 N209 C201 126.8(14) . . ?
C210 N209 C208 123.9(13) . . ?
C201 N202 C217 126.4(14) . . ?
C203 N202 C201 111.5(15) . . ?
C203 N202 C217 122.0(12) . . ?
N209 C201 Au2 119.8(14) . . ?
N209 C201 N202 107.7(15) . . ?
N202 C201 Au2 132.5(14) . . ?
C212 C213 H213 120.0 . . ?
C212 C213 C214 120.0 . . ?
C214 C213 H213 120.0 . . ?
C213 C212 H212 120.0 . . ?
C213 C212 C211 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C211 C210 123.9(9) . . ?
N216 C211 C212 120.0 . . ?
N216 C211 C210 116.1(9) . . ?
C211 N216 Ag1 129.1(5) . . ?
C211 N216 C215 120.0 . . ?
C215 N216 Ag1 107.8(6) . . ?
N216 C215 H215 120.0 . . ?
N216 C215 C214 120.0 . . ?
C214 C215 H215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C303 N302 C301 113.1(12) . . ?
C303 N302 C317 122.9(12) . . ?
C301 N302 C317 123.5(14) . . ?
C304 C303 N302 135.2(8) . . ?
C304 C303 C308 120.0 . . ?
C308 C303 N302 104.7(8) . . ?
C303 C304 H304 120.0 . . ?
C303 C304 C305 120.0 . . ?
C305 C304 H304 120.0 . . ?
C304 C305 H305 120.0 . . ?
C304 C305 C306 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 H306 120.0 . . ?
C307 C306 C305 120.0 . . ?
C307 C306 H306 120.0 . . ?
C306 C307 H307 120.0 . . ?
C308 C307 C306 120.0 . . ?
C308 C307 H307 120.0 . . ?
C303 C308 N309 108.6(9) . . ?
C307 C308 C303 120.0 . . ?
C307 C308 N309 131.2(9) . . ?
C308 N309 C301 108.1(12) . . ?
C308 N309 C310 127.6(12) . . ?
C310 N309 C301 124.0(14) . . ?
N302 C301 Au3 131.6(12) . . ?
N309 C301 Au3 121.6(12) . . ?
N309 C301 N302 105.5(14) . . ?
N416 C411 C412 120.0 . . ?
N416 C411 C410 116.8(11) . . ?
C412 C411 C410 123.2(11) . . ?
C411 N416 Ag3 129.4(6) . . ?
C411 N416 C415 120.0 . . ?
C415 N416 Ag3 110.4(6) . . ?
N416 C415 H415 120.0 . . ?
C414 C415 N416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C414 H414 120.0 . . ?
C415 C414 C413 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C413 H413 120.0 . . ?
C414 C413 C412 120.0 . . ?
C412 C413 H413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C612 C611 N616 120.0 . . ?
C612 C611 C610 124.6(12) . . ?
N616 C611 C610 115.4(12) . . ?
C611 C612 H612 120.0 . . ?
C613 C612 C611 120.0 . . ?
C613 C612 H612 120.0 . . ?
C612 C613 H613 120.0 . . ?
C612 C613 C614 120.0 . . ?
C614 C613 H613 120.0 . . ?
C613 C614 H614 120.0 . . ?
C613 C614 C615 120.0 . . ?
C615 C614 H614 120.0 . . ?
C614 C615 H615 120.0 . . ?
N616 C615 C614 120.0 . . ?
N616 C615 H615 120.0 . . ?
C611 N616 Ag3 127.2(8) . . ?
C615 N616 Ag3 109.8(7) . . ?
C615 N616 C611 120.0 . . ?
Au2 C1 Au1 86.7(7) . . ?
Au2 C1 Au3 86.9(5) . . ?
Au2 C1 Au4 171.8(10) . . ?
Au3 C1 Au1 94.5(9) . . ?
Au4 C1 Au1 89.1(8) . . ?
Au4 C1 Au3 86.3(5) . . ?
Au5 C1 Au1 90.0(7) . . ?
Au5 C1 Au2 96.5(5) . . ?
Au5 C1 Au3 174.5(12) . . ?
Au5 C1 Au4 90.7(5) . . ?
Au5 C1 Au6 89.0(9) . . ?
Au6 C1 Au1 175.3(6) . . ?
Au6 C1 Au2 88.8(8) . . ?
Au6 C1 Au3 86.8(7) . . ?
Au6 C1 Au4 95.5(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N4 C3 C2 174(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N7 C6 C5 162(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N10 C9 C8 172(3) . . ?
N109 C110 H11A 108.5 . . ?
N109 C110 H11B 108.5 . . ?
N109 C110 C111 115.0(15) . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 H11A 108.5 . . ?
C111 C110 H11B 108.5 . . ?
C112 C111 C110 122.9(12) . . ?
C112 C111 N116 120.0 . . ?
N116 C111 C110 115.7(13) . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 N116 120.0 . . ?
N116 C115 H115 120.0 . . ?
C111 N116 Ag2 127.8(8) . . ?
C115 N116 Ag2 110.4(8) . . ?
C115 N116 C111 120.0 . . ?
N102 C117 H117 107.9 . . ?
N102 C117 C118 111.1(16) . . ?
N102 C117 C119 110.4(16) . . ?
C118 C117 H117 107.9 . . ?
C119 C117 H117 107.9 . . ?
C119 C117 C118 111.4(17) . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11D 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
H11F C119 H11G 109.5 . . ?
H11F C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C203 N202 134.9(10) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 N202 104.9(10) . . ?
C203 C208 N209 106.9(10) . . ?
C203 C208 C207 120.0 . . ?
C207 C208 N209 133.0(10) . . ?
C208 C207 H207 120.0 . . ?
C206 C207 C208 120.0 . . ?
C206 C207 H207 120.0 . . ?
C207 C206 H206 120.0 . . ?
C207 C206 C205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
N209 C210 C211 118.9(12) . . ?
N209 C210 H21A 107.6 . . ?
N209 C210 H21B 107.6 . . ?
C211 C210 H21A 107.6 . . ?
C211 C210 H21B 107.6 . . ?
H21A C210 H21B 107.0 . . ?
N202 C217 H217 107.4 . . ?
N202 C217 C218 110.5(15) . . ?
N202 C217 C219 109.1(15) . . ?
C218 C217 H217 107.4 . . ?
C219 C217 H217 107.4 . . ?
C219 C217 C218 114.9(17) . . ?
C217 C218 H21C 109.5 . . ?
C217 C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21C C218 H21D 109.5 . . ?
H21C C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C217 C219 H21F 109.5 . . ?
C217 C219 H21G 109.5 . . ?
C217 C219 H21H 109.5 . . ?
H21F C219 H21G 109.5 . . ?
H21F C219 H21H 109.5 . . ?
H21G C219 H21H 109.5 . . ?
N309 C310 H31A 108.4 . . ?
N309 C310 H31B 108.4 . . ?
N309 C310 C311 115.5(12) . . ?
H31A C310 H31B 107.5 . . ?
C311 C310 H31A 108.4 . . ?
C311 C310 H31B 108.4 . . ?
C312 C311 C310 122.9(10) . . ?
C312 C311 N316 120.0 . . ?
N316 C311 C310 117.0(10) . . ?
C311 C312 H312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C313 C312 H312 120.0 . . ?
C312 C313 H313 120.0 . . ?
C312 C313 C314 120.0 . . ?
C314 C313 H313 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C314 C315 H315 120.0 . . ?
N316 C315 C314 120.0 . . ?
N316 C315 H315 120.0 . . ?
C311 N316 Ag2 126.6(7) . . ?
C315 N316 Ag2 112.7(7) . . ?
C315 N316 C311 120.0 . . ?
N302 C317 H317 104.7 . . ?
N302 C317 C318 108.5(13) . . ?
N302 C317 C319 113.5(13) . . ?
C318 C317 H317 104.7 . . ?
C318 C317 C319 119(2) . . ?
C319 C317 H317 104.7 . . ?
C317 C318 H31C 109.5 . . ?
C317 C318 H31D 109.5 . . ?
C317 C318 H31E 109.5 . . ?
H31C C318 H31D 109.5 . . ?
H31C C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C317 C319 H31F 109.5 . . ?
C317 C319 H31G 109.5 . . ?
C317 C319 H31H 109.5 . . ?
H31F C319 H31G 109.5 . . ?
H31F C319 H31H 109.5 . . ?
H31G C319 H31H 109.5 . . ?
N409 C401 Au4 124.8(13) . . ?
N402 C401 Au4 126.0(13) . . ?
N402 C401 N409 108.9(14) . . ?
C408 N409 C401 109.2(16) . . ?
C408 N409 C410 125.5(15) . . ?
C410 N409 C401 125.2(14) . . ?
C407 C408 N409 131.8(12) . . ?
C407 C408 C403 120.0 . . ?
C403 C408 N409 108.1(12) . . ?
C408 C407 H407 120.0 . . ?
C408 C407 C406 120.0 . . ?
C406 C407 H407 120.0 . . ?
C407 C406 H406 120.0 . . ?
C405 C406 C407 120.0 . . ?
C405 C406 H406 120.0 . . ?
C406 C405 H405 120.0 . . ?
C406 C405 C404 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C408 C403 N402 104.4(11) . . ?
C404 C403 C408 120.0 . . ?
C404 C403 N402 135.6(11) . . ?
C401 N402 C403 109.3(14) . . ?
C401 N402 C417 129.8(14) . . ?
C403 N402 C417 120.8(15) . . ?
C411 C410 H41A 108.3 . . ?
C411 C410 H41B 108.3 . . ?
N409 C410 C411 115.7(14) . . ?
N409 C410 H41A 108.3 . . ?
N409 C410 H41B 108.3 . . ?
H41A C410 H41B 107.4 . . ?
N402 C417 H417 104.9 . . ?
N402 C417 C418 114.4(17) . . ?
N402 C417 C419 112.9(16) . . ?
C418 C417 H417 104.9 . . ?
C419 C417 H417 104.9 . . ?
C419 C417 C418 113.6(19) . . ?
C417 C418 H41C 109.5 . . ?
C417 C418 H41D 109.5 . . ?
C417 C418 H41E 109.5 . . ?
H41C C418 H41D 109.5 . . ?
H41C C418 H41E 109.5 . . ?
H41D C418 H41E 109.5 . . ?
C417 C419 H41F 109.5 . . ?
C417 C419 H41G 109.5 . . ?
C417 C419 H41H 109.5 . . ?
H41F C419 H41G 109.5 . . ?
H41F C419 H41H 109.5 . . ?
H41G C419 H41H 109.5 . . ?
N509 C501 Au5 122.6(10) . . ?
N509 C501 N502 111.1(12) . . ?
N502 C501 Au5 126.3(12) . . ?
C508 N509 C501 108.6(11) . . ?
C508 N509 C510 124.0(12) . . ?
C510 N509 C501 127.2(12) . . ?
N509 C508 C507 133.2(9) . . ?
N509 C508 C503 106.8(9) . . ?
C507 C508 C503 120.0 . . ?
C508 C507 H507 120.0 . . ?
C506 C507 C508 120.0 . . ?
C506 C507 H507 120.0 . . ?
C507 C506 H506 120.0 . . ?
C507 C506 C505 120.0 . . ?
C505 C506 H506 120.0 . . ?
C506 C505 H505 120.0 . . ?
C506 C505 C504 120.0 . . ?
C504 C505 H505 120.0 . . ?
C505 C504 H504 120.0 . . ?
C505 C504 C503 120.0 . . ?
C503 C504 H504 120.0 . . ?
C508 C503 N502 106.2(8) . . ?
C504 C503 C508 120.0 . . ?
C504 C503 N502 133.7(8) . . ?
C501 N502 C517 123.5(12) . . ?
C503 N502 C501 107.1(11) . . ?
C503 N502 C517 129.4(11) . . ?
N509 C510 H51A 108.1 . . ?
N509 C510 H51B 108.1 . . ?
N509 C510 C511 116.6(11) . . ?
H51A C510 H51B 107.3 . . ?
C511 C510 H51A 108.1 . . ?
C511 C510 H51B 108.1 . . ?
C513 C514 H514 120.0 . . ?
C513 C514 C515 120.0 . . ?
C515 C514 H514 120.0 . . ?
C514 C513 H513 120.0 . . ?
C512 C513 C514 120.0 . . ?
C512 C513 H513 120.0 . . ?
C513 C512 H512 120.0 . . ?
C513 C512 C511 120.0 . . ?
C511 C512 H512 120.0 . . ?
C512 C511 C510 123.4(11) . . ?
N516 C511 C510 116.5(11) . . ?
N516 C511 C512 120.0 . . ?
C511 N516 Ag1 128.2(6) . . ?
C511 N516 C515 120.0 . . ?
C515 N516 Ag1 111.8(6) . . ?
C514 C515 H515 120.0 . . ?
N516 C515 C514 120.0 . . ?
N516 C515 H515 120.0 . . ?
N502 C517 H517 107.6 . . ?
N502 C517 C518 112.1(13) . . ?
N502 C517 C519 112.1(13) . . ?
C518 C517 H517 107.6 . . ?
C518 C517 C519 109.6(15) . . ?
C519 C517 H517 107.6 . . ?
C517 C518 H51C 109.5 . . ?
C517 C518 H51D 109.5 . . ?
C517 C518 H51E 109.5 . . ?
H51C C518 H51D 109.5 . . ?
H51C C518 H51E 109.5 . . ?
H51D C518 H51E 109.5 . . ?
C517 C519 H51F 109.5 . . ?
C517 C519 H51G 109.5 . . ?
C517 C519 H51H 109.5 . . ?
H51F C519 H51G 109.5 . . ?
H51F C519 H51H 109.5 . . ?
H51G C519 H51H 109.5 . . ?
C603 N602 C601 111.7(14) . . ?
C603 N602 C617 125.7(13) . . ?
C601 N602 C617 122.3(15) . . ?
N602 C603 C604 133.6(12) . . ?
N602 C603 C608 106.4(12) . . ?
C604 C603 C608 120.0 . . ?
C603 C604 H604 120.0 . . ?
C603 C604 C605 120.0 . . ?
C605 C604 H604 120.0 . . ?
C604 C605 H605 120.0 . . ?
C604 C605 C606 120.0 . . ?
C606 C605 H605 120.0 . . ?
C605 C606 H606 120.0 . . ?
C607 C606 C605 120.0 . . ?
C607 C606 H606 120.0 . . ?
C606 C607 H607 120.0 . . ?
C608 C607 C606 120.0 . . ?
C608 C607 H607 120.0 . . ?
C607 C608 C603 120.0 . . ?
N609 C608 C603 107.7(13) . . ?
N609 C608 C607 132.3(12) . . ?
C608 N609 C601 110.1(14) . . ?
C608 N609 C610 128.2(16) . . ?
C610 N609 C601 121.0(15) . . ?
N602 C601 Au6 131.8(13) . . ?
N602 C601 N609 103.9(16) . . ?
N609 C601 Au6 122.8(12) . . ?
C611 C610 H61A 107.9 . . ?
C611 C610 H61B 107.9 . . ?
N609 C610 C611 117.7(12) . . ?
N609 C610 H61A 107.9 . . ?
N609 C610 H61B 107.9 . . ?
H61A C610 H61B 107.2 . . ?
N602 C617 H617 106.6 . . ?
N602 C617 C618 109.6(13) . . ?
N602 C617 C619 113.1(13) . . ?
C618 C617 H617 106.6 . . ?
C619 C617 H617 106.6 . . ?
C619 C617 C618 113.8(19) . . ?
C617 C618 H61C 109.5 . . ?
C617 C618 H61D 109.5 . . ?
C617 C618 H61E 109.5 . . ?
H61C C618 H61D 109.5 . . ?
H61C C618 H61E 109.5 . . ?
H61D C618 H61E 109.5 . . ?
C617 C619 H61F 109.5 . . ?
C617 C619 H61G 109.5 . . ?
C617 C619 H61H 109.5 . . ?
H61F C619 H61G 109.5 . . ?
H61F C619 H61H 109.5 . . ?
H61G C619 H61H 109.5 . . ?
F12 B1 F11 109.4(6) . . ?
F12 B1 F13 109.5(6) . . ?
F13 B1 F11 109.3(6) . . ?
F14 B1 F11 109.4(6) . . ?
F14 B1 F12 109.7(6) . . ?
F14 B1 F13 109.6(6) . . ?
F21 B2 F22 109.4(6) . . ?
F21 B2 F23 109.5(6) . . ?
F23 B2 F22 108.9(6) . . ?
F24 B2 F21 110.0(6) . . ?
F24 B2 F22 109.4(6) . . ?
F24 B2 F23 109.6(6) . . ?
F31 B3 F32 109.5(6) . . ?
F31 B3 F33 109.5(6) . . ?
F31 B3 F34 109.6(6) . . ?
F33 B3 F32 109.3(6) . . ?
F34 B3 F32 109.4(6) . . ?
F34 B3 F33 109.4(6) . . ?
F41 B4 F42 109.5(6) . . ?
F41 B4 F44 109.4(6) . . ?
F42 B4 F44 109.4(6) . . ?
F43 B4 F41 109.5(6) . . ?
F43 B4 F42 109.5(6) . . ?
F43 B4 F44 109.4(6) . . ?
F51 B5 F52 109.4(9) . . ?
F53 B5 F51 109.7(9) . . ?
F53 B5 F52 109.9(9) . . ?
F54 B5 F51 109.0(9) . . ?
F54 B5 F52 109.0(9) . . ?
F54 B5 F53 109.9(9) . . ?
F61 B6 F62 109.3(6) . . ?
F63 B6 F61 109.3(6) . . ?
F63 B6 F62 109.3(6) . . ?
F64 B6 F61 109.7(6) . . ?
F64 B6 F62 109.6(6) . . ?
F64 B6 F63 109.7(6) . . ?

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 C101 N102 C103 -177.9(15) . . . . ?
Au1 C101 N102 C117 -4(3) . . . . ?
Au1 C101 N109 C108 -178.8(13) . . . . ?
Au1 C101 N109 C110 -2(3) . . . . ?
Au4 C401 N409 C408 176.5(12) . . . . ?
Au4 C401 N409 C410 -7(3) . . . . ?
Au4 C401 N402 C403 -175.2(11) . . . . ?
Au4 C401 N402 C417 9(3) . . . . ?
Au5 C501 N509 C508 -179.4(9) . . . . ?
Au5 C501 N509 C510 -4(2) . . . . ?
Au5 C501 N502 C503 -177.6(10) . . . . ?
Au5 C501 N502 C517 1(2) . . . . ?
Ag1 N216 C215 C214 -162.0(8) . . . . ?
Ag1 N516 C515 C514 -179.4(7) . . . . ?
Ag2 N7 C6 C5 55(14) . . . . ?
Ag3 N416 C415 C414 -175.9(7) . . . . ?
C101 N102 C103 C108 -8.0(18) . . . . ?
C101 N102 C103 C104 177.9(15) . . . . ?
C101 N102 C117 C118 128(2) . . . . ?
C101 N102 C117 C119 -108(2) . . . . ?
C101 N109 C110 C111 117(2) . . . . ?
N102 C101 N109 C108 -4(2) . . . . ?
N102 C101 N109 C110 173.5(16) . . . . ?
N102 C103 C104 C105 173.4(19) . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 N109 C110 C111 -67(2) . . . . ?
C103 N102 C117 C118 -59(2) . . . . ?
C103 N102 C117 C119 65(2) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C103 C108 N109 C101 -1.5(17) . . . . ?
C103 C108 N109 C110 -178.5(13) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C107 C108 C103 N102 -175.1(14) . . . . ?
C107 C108 C103 C104 0.0 . . . . ?
C107 C108 N109 C101 179.5(15) . . . . ?
C107 C108 N109 C110 3(2) . . . . ?
N109 C101 N102 C103 7(2) . . . . ?
N109 C101 N102 C117 -178.9(16) . . . . ?
N109 C108 C103 N102 5.8(13) . . . . ?
N109 C108 C103 C104 -179.1(14) . . . . ?
N109 C108 C107 C106 178.9(18) . . . . ?
N109 C110 C111 C112 122.4(18) . . . . ?
N109 C110 C111 N116 -71(2) . . . . ?
N209 C208 C207 C206 -177.0(11) . . . . ?
N202 C203 C208 N209 2.4(9) . . . . ?
N202 C203 C208 C207 -175.3(9) . . . . ?
C201 N209 C208 C203 -1.4(12) . . . . ?
C201 N209 C208 C207 175.9(10) . . . . ?
C201 N209 C210 C211 114.5(16) . . . . ?
C201 N202 C203 C204 -177.0(10) . . . . ?
C201 N202 C203 C208 -2.7(13) . . . . ?
C201 N202 C217 C218 -71(2) . . . . ?
C201 N202 C217 C219 57(2) . . . . ?
C213 C212 C211 N216 0.0 . . . . ?
C213 C212 C211 C210 178.2(13) . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C212 C211 N216 Ag1 157.7(10) . . . . ?
C212 C211 N216 C215 0.0 . . . . ?
C212 C211 C210 N209 124.8(13) . . . . ?
C211 N216 C215 C214 0.0 . . . . ?
N216 C211 C210 N209 -57.0(17) . . . . ?
N216 C215 C214 C213 0.0 . . . . ?
C214 C213 C212 C211 0.0 . . . . ?
N302 C303 C304 C305 -175.4(17) . . . . ?
N302 C303 C308 C307 176.7(12) . . . . ?
N302 C303 C308 N309 0.6(13) . . . . ?
C303 N302 C301 Au3 -165.8(15) . . . . ?
C303 N302 C301 N309 1(2) . . . . ?
C303 N302 C317 C318 105(2) . . . . ?
C303 N302 C317 C319 -120(2) . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C303 C308 N309 C301 -0.3(16) . . . . ?
C303 C308 N309 C310 -174.2(14) . . . . ?
C304 C303 C308 C307 0.0 . . . . ?
C304 C303 C308 N309 -176.0(13) . . . . ?
C304 C305 C306 C307 0.0 . . . . ?
C305 C306 C307 C308 0.0 . . . . ?
C306 C307 C308 C303 0.0 . . . . ?
C306 C307 C308 N309 175.0(16) . . . . ?
C307 C308 N309 C301 -175.7(12) . . . . ?
C307 C308 N309 C310 10(2) . . . . ?
C308 C303 C304 C305 0.0 . . . . ?
C308 N309 C301 Au3 167.9(12) . . . . ?
C308 N309 C301 N302 0(2) . . . . ?
C308 N309 C310 C311 -63(2) . . . . ?
N309 C310 C311 C312 118.9(12) . . . . ?
N309 C310 C311 N316 -63.7(15) . . . . ?
C301 N302 C303 C304 175.1(13) . . . . ?
C301 N302 C303 C308 -0.8(17) . . . . ?
C301 N302 C317 C318 -84(2) . . . . ?
C301 N302 C317 C319 52(2) . . . . ?
C301 N309 C310 C311 123.5(17) . . . . ?
C411 N416 C415 C414 0.0 . . . . ?
N416 C411 C412 C413 0.0 . . . . ?
N416 C411 C410 N409 -67.1(17) . . . . ?
N416 C415 C414 C413 0.0 . . . . ?
C415 C414 C413 C412 0.0 . . . . ?
C414 C413 C412 C411 0.0 . . . . ?
C412 C411 N416 Ag3 175.1(8) . . . . ?
C412 C411 N416 C415 0.0 . . . . ?
C412 C411 C410 N409 115.3(14) . . . . ?
C611 C612 C613 C614 0.0 . . . . ?
C612 C611 N616 Ag3 158.2(10) . . . . ?
C612 C611 N616 C615 0.0 . . . . ?
C612 C611 C610 N609 130.2(16) . . . . ?
C612 C613 C614 C615 0.0 . . . . ?
C613 C614 C615 N616 0.0 . . . . ?
C614 C615 N616 Ag3 -161.7(9) . . . . ?
C614 C615 N616 C611 0.0 . . . . ?
N616 C611 C612 C613 0.0 . . . . ?
N616 C611 C610 N609 -49(2) . . . . ?
C110 C111 C112 C113 166(2) . . . . ?
C110 C111 N116 Ag2 -4(2) . . . . ?
C110 C111 N116 C115 -167(2) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C111 N116 Ag2 162.9(18) . . . . ?
C112 C111 N116 C115 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 N116 0.0 . . . . ?
C114 C115 N116 Ag2 -165.6(15) . . . . ?
C114 C115 N116 C111 0.0 . . . . ?
N116 C111 C112 C113 0.0 . . . . ?
C117 N102 C103 C108 178.6(15) . . . . ?
C117 N102 C103 C104 4(3) . . . . ?
C204 C203 C208 N209 177.7(9) . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C203 N202 C201 Au2 -177.4(11) . . . . ?
C203 N202 C201 N209 1.9(17) . . . . ?
C203 N202 C217 C218 106.7(18) . . . . ?
C203 N202 C217 C219 -126.1(15) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C203 C208 C207 C206 0.0 . . . . ?
C208 N209 C201 Au2 179.1(9) . . . . ?
C208 N209 C201 N202 -0.3(16) . . . . ?
C208 N209 C210 C211 -73.7(17) . . . . ?
C208 C207 C206 C205 0.0 . . . . ?
C207 C206 C205 C204 0.0 . . . . ?
C205 C204 C203 N202 173.6(13) . . . . ?
C205 C204 C203 C208 0.0 . . . . ?
C210 N209 C201 Au2 -8.1(19) . . . . ?
C210 N209 C201 N202 172.5(12) . . . . ?
C210 N209 C208 C203 -174.4(10) . . . . ?
C210 N209 C208 C207 2.9(17) . . . . ?
C210 C211 N216 Ag1 -20.7(14) . . . . ?
C210 C211 N216 C215 -178.3(12) . . . . ?
C217 N202 C201 Au2 0(2) . . . . ?
C217 N202 C201 N209 179.5(12) . . . . ?
C217 N202 C203 C204 5.3(18) . . . . ?
C217 N202 C203 C208 179.5(10) . . . . ?
C310 N309 C301 Au3 -18(2) . . . . ?
C310 N309 C301 N302 174.0(15) . . . . ?
C310 C311 C312 C313 177.3(13) . . . . ?
C310 C311 N316 Ag2 -7.4(12) . . . . ?
C310 C311 N316 C315 -177.5(12) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C311 N316 Ag2 170.1(9) . . . . ?
C312 C311 N316 C315 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 N316 0.0 . . . . ?
C314 C315 N316 Ag2 -171.4(8) . . . . ?
C314 C315 N316 C311 0.0 . . . . ?
N316 C311 C312 C313 0.0 . . . . ?
C317 N302 C303 C304 -13(2) . . . . ?
C317 N302 C303 C308 171.6(13) . . . . ?
C317 N302 C301 Au3 22(3) . . . . ?
C317 N302 C301 N309 -171.7(15) . . . . ?
C401 N409 C408 C407 -178.6(13) . . . . ?
C401 N409 C408 C403 -2.4(17) . . . . ?
C401 N409 C410 C411 114.9(19) . . . . ?
C401 N402 C417 C418 119(2) . . . . ?
C401 N402 C417 C419 -109(2) . . . . ?
N409 C401 N402 C403 -0.8(19) . . . . ?
N409 C401 N402 C417 -176.8(16) . . . . ?
N409 C408 C407 C406 175.7(18) . . . . ?
N409 C408 C403 C404 -176.7(14) . . . . ?
N409 C408 C403 N402 1.9(13) . . . . ?
C408 N409 C410 C411 -69(2) . . . . ?
C408 C407 C406 C405 0.0 . . . . ?
C408 C403 N402 C401 -0.7(15) . . . . ?
C408 C403 N402 C417 175.7(13) . . . . ?
C407 C408 C403 C404 0.0 . . . . ?
C407 C408 C403 N402 178.5(13) . . . . ?
C407 C406 C405 C404 0.0 . . . . ?
C406 C405 C404 C403 0.0 . . . . ?
C405 C404 C403 C408 0.0 . . . . ?
C405 C404 C403 N402 -178.0(18) . . . . ?
C404 C403 N402 C401 177.5(13) . . . . ?
C404 C403 N402 C417 -6(2) . . . . ?
C403 C408 C407 C406 0.0 . . . . ?
C403 N402 C417 C418 -56(2) . . . . ?
C403 N402 C417 C419 76(2) . . . . ?
N402 C401 N409 C408 2(2) . . . . ?
N402 C401 N409 C410 178.7(16) . . . . ?
C410 C411 N416 Ag3 -2.6(13) . . . . ?
C410 C411 N416 C415 -177.6(12) . . . . ?
C410 C411 C412 C413 177.5(13) . . . . ?
C410 N409 C408 C407 5(3) . . . . ?
C410 N409 C408 C403 -179.2(14) . . . . ?
C501 N509 C508 C507 179.4(10) . . . . ?
C501 N509 C508 C503 -3.0(13) . . . . ?
C501 N509 C510 C511 115.0(17) . . . . ?
C501 N502 C517 C518 -96.6(18) . . . . ?
C501 N502 C517 C519 139.6(16) . . . . ?
N509 C501 N502 C503 2.7(17) . . . . ?
N509 C501 N502 C517 -179.1(13) . . . . ?
N509 C508 C507 C506 177.3(13) . . . . ?
N509 C508 C503 C504 -177.9(10) . . . . ?
N509 C508 C503 N502 4.6(10) . . . . ?
N509 C510 C511 C512 111.2(14) . . . . ?
N509 C510 C511 N516 -71.3(16) . . . . ?
C508 N509 C510 C511 -70.1(19) . . . . ?
C508 C507 C506 C505 0.0 . . . . ?
C508 C503 N502 C501 -4.5(13) . . . . ?
C508 C503 N502 C517 177.5(13) . . . . ?
C507 C508 C503 C504 0.0 . . . . ?
C507 C508 C503 N502 -177.5(10) . . . . ?
C507 C506 C505 C504 0.0 . . . . ?
C506 C505 C504 C503 0.0 . . . . ?
C505 C504 C503 C508 0.0 . . . . ?
C505 C504 C503 N502 176.6(14) . . . . ?
C504 C503 N502 C501 178.6(10) . . . . ?
C504 C503 N502 C517 1(2) . . . . ?
C503 C508 C507 C506 0.0 . . . . ?
C503 N502 C517 C518 81.1(19) . . . . ?
C503 N502 C517 C519 -43(2) . . . . ?
N502 C501 N509 C508 0.2(17) . . . . ?
N502 C501 N509 C510 175.8(13) . . . . ?
C510 N509 C508 C507 3.7(19) . . . . ?
C510 N509 C508 C503 -178.8(11) . . . . ?
C510 C511 N516 Ag1 1.6(11) . . . . ?
C510 C511 N516 C515 -177.7(11) . . . . ?
C514 C513 C512 C511 0.0 . . . . ?
C513 C514 C515 N516 0.0 . . . . ?
C513 C512 C511 C510 177.5(12) . . . . ?
C513 C512 C511 N516 0.0 . . . . ?
C512 C511 N516 Ag1 179.2(8) . . . . ?
C512 C511 N516 C515 0.0 . . . . ?
C511 N516 C515 C514 0.0 . . . . ?
C515 C514 C513 C512 0.0 . . . . ?
N602 C603 C604 C605 -179(2) . . . . ?
N602 C603 C608 C607 179.4(15) . . . . ?
N602 C603 C608 N609 1.7(13) . . . . ?
C603 N602 C601 Au6 -161.6(13) . . . . ?
C603 N602 C601 N609 4.1(18) . . . . ?
C603 N602 C617 C618 98(2) . . . . ?
C603 N602 C617 C619 -133.8(19) . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C603 C608 N609 C601 0.9(16) . . . . ?
C603 C608 N609 C610 -169.6(13) . . . . ?
C604 C603 C608 C607 0.0 . . . . ?
C604 C603 C608 N609 -177.7(15) . . . . ?
C604 C605 C606 C607 0.0 . . . . ?
C605 C606 C607 C608 0.0 . . . . ?
C606 C607 C608 C603 0.0 . . . . ?
C606 C607 C608 N609 177.0(19) . . . . ?
C607 C608 N609 C601 -176.4(13) . . . . ?
C607 C608 N609 C610 13(3) . . . . ?
C608 C603 C604 C605 0.0 . . . . ?
C608 N609 C601 Au6 164.4(11) . . . . ?
C608 N609 C601 N602 -2.9(18) . . . . ?
C608 N609 C610 C611 -66(3) . . . . ?
C601 N602 C603 C604 175.6(13) . . . . ?
C601 N602 C603 C608 -3.7(16) . . . . ?
C601 N602 C617 C618 -87(2) . . . . ?
C601 N602 C617 C619 41(2) . . . . ?
C601 N609 C610 C611 124.8(19) . . . . ?
C610 C611 C612 C613 -178.7(16) . . . . ?
C610 C611 N616 Ag3 -23.0(15) . . . . ?
C610 C611 N616 C615 178.8(15) . . . . ?
C610 N609 C601 Au6 -24(2) . . . . ?
C610 N609 C601 N602 168.4(13) . . . . ?
C617 N602 C603 C604 -9(3) . . . . ?
C617 N602 C603 C608 171.4(13) . . . . ?
C617 N602 C601 Au6 23(2) . . . . ?
C617 N602 C601 N609 -171.1(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.153 0.000 695.2 0.0 ?
2 0.250 0.142 0.500 642.2 0.0 ?
3 -0.250 0.347 0.500 695.2 0.0 ?
4 0.250 0.358 1.000 642.2 0.0 ?
5 0.250 0.653 0.500 695.2 0.0 ?
6 -0.250 0.642 0.000 642.2 0.0 ?
7 0.250 0.847 1.000 695.2 0.0 ?
8 -0.250 0.858 0.500 642.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.819
_oxdiff_exptl_absorpt_empirical_full_min 0.495
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_4
_database_code_depnum_ccdc_archive 'CCDC 2153519'
loop_
_audit_author_name
_audit_author_address
'Zhen Lei'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C119 H102 Ag4 Au6 N26, 1.75(C H2 Cl2), 0.25(C Cl2), 6(B F4), C2 H3 N'
_chemical_formula_sum            'C123 H109 Ag4 Au6 B6 Cl4 F24 N27'
_chemical_formula_weight         4241.30
_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 0.0181 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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, 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                   35.5410(3)
_cell_length_b                   15.07664(17)
_cell_length_c                   50.5683(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.2056(9)
_cell_angle_gamma                90
_cell_volume                     27054.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35456
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.1410
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            74304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.572
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  80.00   0.50    1.80    --    0.00  38.00 -90.00   96
  2  ω    -20.00   6.00   0.50    1.80    --    0.00  38.00 -90.00   52
  3  ω    -33.00  41.00   0.50    1.80    --    0.00  77.00 -30.00  148
  4  ω     11.00  89.00   0.50    1.80    --    0.00  57.00 120.00  156
  5  ω     70.00 170.00   0.50    7.18    --   98.20  61.00-150.00  200
  6  ω     72.00 185.00   0.50    7.18    --   98.20  61.00 150.00  226
  7  ω     89.00 125.00   0.50    7.18    --   98.20 -82.00 -60.00   72
  8  ω     11.00 135.00   0.50    7.18    --   98.20 -82.00 -90.00  248
  9  ω     65.00  91.00   0.50    7.18    --   98.20  77.00  60.00   52
 10  ω    130.00 155.00   0.50    7.18    --   98.20  77.00  60.00   50
 11  ω     10.00 108.00   0.50    7.18    --   98.20 -61.00 -90.00  196
 12  ω     72.00 182.00   0.50    7.18    --   98.20  45.00  90.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085395000
_diffrn_orient_matrix_UB_12      0.0995984000
_diffrn_orient_matrix_UB_13      -0.0026164000
_diffrn_orient_matrix_UB_21      0.0359828000
_diffrn_orient_matrix_UB_22      -0.0115464000
_diffrn_orient_matrix_UB_23      0.0180997000
_diffrn_orient_matrix_UB_31      0.0227221000
_diffrn_orient_matrix_UB_32      -0.0192348000
_diffrn_orient_matrix_UB_33      -0.0244822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22778
_reflns_number_total             26513
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.377
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1908
_refine_ls_number_reflns         26513
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.050
_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)+(0.1150P)²+263.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B7-F71 = B7-F72 = B7-F73 = B7-F74
 1.45 with sigma of 0.01
 F71-F72 = F71-F73 = F71-F74 = F72-F73 = F72-F74 = F73-F74
 2.35 with sigma of 0.01
 Cl7-C17 \\sim Cl8-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim C17: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Cl1 \\sim Cl2 \\sim C14: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
F71 \\sim F72 \\sim F73 \\sim F74 \\sim B7: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
F11 \\sim F12 \\sim F13 \\sim F14 \\sim B1: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Cl3 \\sim Cl4 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
N316 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim C314 \\sim C315: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N322 \\sim C310 \\sim C317 \\sim C318 \\sim C319 \\sim C320 \\sim C321: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N10 \\sim C8 \\sim C9: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Others
 Fixed Sof: H31C(0.5) H31D(0.5) H31A(0.5) H31B(0.5) C311(0.5) N316(0.5)
 C315(0.5) H315(0.5) C314(0.5) H314(0.5) C313(0.5) H313(0.5) C312(0.5)
 H312(0.5) C317(0.5) N322(0.5) C321(0.5) H321(0.5) C320(0.5) H320(0.5)
 C319(0.5) H319(0.5) C318(0.5) H318(0.5) Cl1(0.25) Cl2(0.25) C14(0.25)
 H14A(0.25) H14B(0.25) Cl3(0.25) Cl4(0.25) C15(0.25) H15A(0.25) H15B(0.25)
 Cl7(0.25) Cl8(0.25) C17(0.25) Cl9(0.5) C18(0.25) H18A(0.25) H18B(0.25)
 F61(0.5) F62(0.5) F63(0.5) F64(0.5) B6(0.5) F71(0.5) F72(0.5) F73(0.5)
 F74(0.5) B7(0.5) N10(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) N13(0.5)
 C11(0.5) H11E(0.5) H11F(0.5) H11G(0.5) C12(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), C117(H11C,H11D), C210(H21A,H21B), C217(H21C,H21D), C310(H31C,
 H31D), C310(H31A,H31B), C323(H32A,H32B), C410(H41A,H41B), C417(H41C,H41D),
 C510(H51A,H51B), C517(H51C,H51D), C610(H61A,H61B), C617(H61C,H61D), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113),
 C114(H114), C115(H115), C119(H119), C120(H120), C121(H121), C122(H122),
 C204(H204), C205(H205), C206(H206), C207(H207), C212(H212), C213(H213),
 C214(H214), C215(H215), C219(H219), C220(H220), C221(H221), C222(H222),
 C304(H304), C305(H305), C306(H306), C307(H307), C315(H315), C314(H314),
 C313(H313), C312(H312), C321(H321), C320(H320), C319(H319), C318(H318),
 C325(H325), C326(H326), C327(H327), C328(H328), C404(H404), C405(H405),
 C406(H406), C407(H407), C412(H412), C413(H413), C414(H414), C415(H415),
 C419(H419), C420(H420), C421(H421), C422(H422), C504(H504), C505(H505),
 C506(H506), C507(H507), C512(H512), C513(H513), C514(H514), C515(H515),
 C519(H519), C520(H520), C521(H521), C522(H522), C604(H604), C605(H605),
 C606(H606), C607(H607), C612(H612), C613(H613), C614(H614), C615(H615),
 C619(H619), C620(H620), C621(H621), C622(H622)
5.c Fitted hexagon refined as free rotating group:
 C311(N316,C315,C314,C313,C312), C317(N322,C321,C320,C319,C318)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11E,H11F,H11G)
;
_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 0.14168(2) 0.03466(2) 0.12572(2) 0.03021(9) Uani 1 1 d . . . . .
Au2 Au 0.06854(2) 0.08240(2) 0.15002(2) 0.02959(9) Uani 1 1 d . . . . .
Au3 Au 0.08143(2) 0.12956(2) 0.09427(2) 0.02992(9) Uani 1 1 d . . . . .
Au4 Au 0.15282(2) 0.22393(2) 0.11261(2) 0.02968(9) Uani 1 1 d . . . . .
Au5 Au 0.14265(2) 0.17693(2) 0.16860(2) 0.02809(9) Uani 1 1 d . . . . .
Au6 Au 0.08138(2) 0.26878(2) 0.13657(2) 0.02903(9) Uani 1 1 d . . . . .
Ag1 Ag 0.13147(2) -0.01022(4) 0.17738(2) 0.03483(14) Uani 1 1 d . . . . .
Ag2 Ag 0.15940(2) 0.08988(4) 0.07483(2) 0.03588(15) Uani 1 1 d . . . . .
Ag3 Ag 0.01322(2) 0.18542(4) 0.11903(2) 0.03255(14) Uani 1 1 d . . . . .
Ag4 Ag 0.14873(2) 0.35873(4) 0.15133(2) 0.03051(13) Uani 1 1 d . . . . .
N4 N 0.0938(2) -0.0255(6) 0.21092(16) 0.0420(18) Uani 1 1 d . . . . .
N7 N 0.1673(3) 0.1975(6) 0.04076(18) 0.050(2) Uani 1 1 d . . . . .
N102 N 0.1638(2) -0.1395(5) 0.10120(16) 0.0358(16) Uani 1 1 d . . . . .
N109 N 0.2058(2) -0.0949(5) 0.13164(14) 0.0337(15) Uani 1 1 d . . . . .
N116 N 0.1890(2) -0.0764(5) 0.19035(15) 0.0337(15) Uani 1 1 d . . . . .
N123 N 0.1474(2) -0.0376(5) 0.04892(16) 0.0405(18) Uani 1 1 d . . . . .
N202 N -0.00391(19) 0.0673(5) 0.17798(14) 0.0322(15) Uani 1 1 d . . . . .
N209 N 0.00841(18) -0.0564(5) 0.15786(15) 0.0327(15) Uani 1 1 d . . . . .
N216 N 0.0930(2) -0.1670(5) 0.15416(17) 0.0384(17) Uani 1 1 d . . . . .
N223 N -0.0242(2) 0.2468(5) 0.15405(16) 0.0383(17) Uani 1 1 d . . . . .
N302 N 0.01646(19) 0.0575(5) 0.05984(14) 0.0344(16) Uani 1 1 d . . . . .
N309 N 0.0441(2) 0.1651(5) 0.03924(14) 0.0337(15) Uani 1 1 d . . . . .
N329 N -0.0310(2) 0.0708(5) 0.10722(16) 0.0400(18) Uani 1 1 d . . . . .
N402 N 0.22683(19) 0.2788(5) 0.09114(14) 0.0316(15) Uani 1 1 d . . . . .
N409 N 0.1825(2) 0.3707(5) 0.07944(14) 0.0348(16) Uani 1 1 d . . . . .
N416 N 0.1333(2) 0.4761(5) 0.11753(15) 0.0364(16) Uani 1 1 d . . . . .
N423 N 0.2281(2) 0.0703(6) 0.08146(17) 0.0457(19) Uani 1 1 d . . . . .
N502 N 0.20828(19) 0.2616(5) 0.19962(13) 0.0298(14) Uani 1 1 d . . . . .
N509 N 0.1611(2) 0.2458(5) 0.22516(13) 0.0296(14) Uani 1 1 d . . . . .
N516 N 0.1531(2) 0.0793(5) 0.25342(15) 0.0363(16) Uani 1 1 d . . . . .
N523 N 0.2149(2) 0.3842(5) 0.15292(14) 0.0342(15) Uani 1 1 d . . . . .
N602 N 0.04558(19) 0.4059(5) 0.16932(14) 0.0317(15) Uani 1 1 d . . . . .
N609 N 0.0298(2) 0.4285(5) 0.12787(15) 0.0341(15) Uani 1 1 d . . . . .
N616 N -0.0084(2) 0.2937(5) 0.08608(15) 0.0378(17) Uani 1 1 d . . . . .
N623 N 0.12754(19) 0.4276(5) 0.19092(13) 0.0311(15) Uani 1 1 d . . . . .
C1 C 0.1120(2) 0.1505(5) 0.13194(15) 0.0264(15) Uiso 1 1 d . . . . .
C2 C 0.0519(4) -0.0187(11) 0.2514(3) 0.076(4) Uani 1 1 d . . . . .
H2A H 0.0364 0.0333 0.2498 0.115 Uiso 1 1 calc GR . . . .
H2B H 0.0677 -0.0153 0.2674 0.115 Uiso 1 1 calc GR . . . .
H2C H 0.0362 -0.0704 0.2519 0.115 Uiso 1 1 calc GR . . . .
C3 C 0.0756(3) -0.0242(7) 0.2284(2) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.1866(6) 0.3037(11) 0.0047(3) 0.103(6) Uani 1 1 d . . . . .
H5A H 0.1863 0.2725 -0.0118 0.155 Uiso 1 1 calc GR . . . .
H5B H 0.2114 0.3265 0.0089 0.155 Uiso 1 1 calc GR . . . .
H5C H 0.1690 0.3519 0.0034 0.155 Uiso 1 1 calc GR . . . .
C6 C 0.1764(4) 0.2446(8) 0.0251(2) 0.055(3) Uani 1 1 d . . . . .
C101 C 0.1719(2) -0.0755(6) 0.11999(17) 0.0327(18) Uani 1 1 d . . . . .
C103 C 0.1932(3) -0.1996(7) 0.1014(2) 0.042(2) Uani 1 1 d . . . . .
C104 C 0.1990(3) -0.2755(7) 0.0861(2) 0.050(2) Uani 1 1 d . . . . .
H104 H 0.1811 -0.2958 0.0734 0.060 Uiso 1 1 calc R . . . .
C105 C 0.2335(3) -0.3187(7) 0.0911(2) 0.052(3) Uani 1 1 d . . . . .
H105 H 0.2386 -0.3696 0.0816 0.062 Uiso 1 1 calc R . . . .
C106 C 0.2602(3) -0.2884(7) 0.1097(2) 0.052(3) Uani 1 1 d . . . . .
H106 H 0.2827 -0.3195 0.1122 0.062 Uiso 1 1 calc R . . . .
C107 C 0.2548(3) -0.2134(7) 0.1249(2) 0.043(2) Uani 1 1 d . . . . .
H107 H 0.2731 -0.1930 0.1373 0.052 Uiso 1 1 calc R . . . .
C108 C 0.2204(3) -0.1704(6) 0.12037(19) 0.040(2) Uani 1 1 d . . . . .
C110 C 0.2253(3) -0.0393(6) 0.15195(19) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.2141 0.0194 0.1514 0.047 Uiso 1 1 calc R . . . .
H11B H 0.2515 -0.0333 0.1479 0.047 Uiso 1 1 calc R . . . .
C111 C 0.2233(2) -0.0763(6) 0.17957(19) 0.0372(19) Uani 1 1 d . . . . .
C112 C 0.2555(3) -0.1066(6) 0.19346(19) 0.040(2) Uani 1 1 d . . . . .
H112 H 0.2786 -0.1054 0.1857 0.048 Uiso 1 1 calc R . . . .
C113 C 0.2531(3) -0.1383(7) 0.2189(2) 0.045(2) Uani 1 1 d . . . . .
H113 H 0.2746 -0.1575 0.2285 0.054 Uiso 1 1 calc R . . . .
C114 C 0.2182(3) -0.1415(6) 0.22992(19) 0.040(2) Uani 1 1 d . . . . .
H114 H 0.2157 -0.1641 0.2468 0.048 Uiso 1 1 calc R . . . .
C115 C 0.1874(3) -0.1097(6) 0.21489(17) 0.0369(19) Uani 1 1 d . . . . .
H115 H 0.1640 -0.1116 0.2223 0.044 Uiso 1 1 calc R . . . .
C117 C 0.1298(3) -0.1391(6) 0.0835(2) 0.043(2) Uani 1 1 d . . . . .
H11C H 0.1126 -0.0943 0.0896 0.051 Uiso 1 1 calc R . . . .
H11D H 0.1174 -0.1961 0.0847 0.051 Uiso 1 1 calc R . . . .
C118 C 0.1370(3) -0.1211(7) 0.0551(2) 0.044(2) Uani 1 1 d . . . . .
C119 C 0.1331(3) -0.1865(8) 0.0362(2) 0.053(3) Uani 1 1 d . . . . .
H119 H 0.1251 -0.2430 0.0407 0.064 Uiso 1 1 calc R . . . .
C120 C 0.1413(3) -0.1671(8) 0.0102(2) 0.058(3) Uani 1 1 d . . . . .
H120 H 0.1393 -0.2108 -0.0028 0.070 Uiso 1 1 calc R . . . .
C121 C 0.1521(3) -0.0854(8) 0.0041(2) 0.053(3) Uani 1 1 d . . . . .
H121 H 0.1579 -0.0716 -0.0131 0.064 Uiso 1 1 calc R . . . .
C122 C 0.1544(3) -0.0219(8) 0.0234(2) 0.048(2) Uani 1 1 d . . . . .
H122 H 0.1613 0.0352 0.0187 0.058 Uiso 1 1 calc R . . . .
C201 C 0.0220(2) 0.0253(6) 0.16436(17) 0.0340(18) Uani 1 1 d . . . . .
C203 C -0.0345(2) 0.0118(6) 0.18106(18) 0.038(2) Uani 1 1 d . . . . .
C204 C -0.0685(3) 0.0251(7) 0.19349(19) 0.041(2) Uani 1 1 d . . . . .
H204 H -0.0735 0.0767 0.2027 0.050 Uiso 1 1 calc R . . . .
C205 C -0.0943(3) -0.0448(8) 0.1909(2) 0.049(2) Uani 1 1 d . . . . .
H205 H -0.1173 -0.0393 0.1986 0.058 Uiso 1 1 calc R . . . .
C206 C -0.0865(3) -0.1227(7) 0.1772(2) 0.046(2) Uani 1 1 d . . . . .
H206 H -0.1047 -0.1670 0.1757 0.056 Uiso 1 1 calc R . . . .
C207 C -0.0530(3) -0.1352(7) 0.1659(2) 0.042(2) Uani 1 1 d . . . . .
H207 H -0.0477 -0.1882 0.1575 0.051 Uiso 1 1 calc R . . . .
C208 C -0.0269(3) -0.0664(6) 0.16752(17) 0.0369(19) Uani 1 1 d . . . . .
C210 C 0.0288(2) -0.1227(6) 0.14322(18) 0.0364(19) Uani 1 1 d . . . . .
H21A H 0.0420 -0.0935 0.1293 0.044 Uiso 1 1 calc R . . . .
H21B H 0.0110 -0.1641 0.1349 0.044 Uiso 1 1 calc R . . . .
C211 C 0.0570(2) -0.1732(6) 0.16096(18) 0.0363(19) Uani 1 1 d . . . . .
C212 C 0.0466(3) -0.2216(7) 0.1825(2) 0.047(2) Uani 1 1 d . . . . .
H212 H 0.0214 -0.2247 0.1866 0.057 Uiso 1 1 calc R . . . .
C213 C 0.0737(3) -0.2652(7) 0.1980(2) 0.050(2) Uani 1 1 d . . . . .
H213 H 0.0674 -0.2968 0.2128 0.060 Uiso 1 1 calc R . . . .
C214 C 0.1108(3) -0.2609(7) 0.1908(2) 0.049(2) Uani 1 1 d . . . . .
H214 H 0.1298 -0.2905 0.2006 0.058 Uiso 1 1 calc R . . . .
C215 C 0.1189(3) -0.2114(6) 0.1687(2) 0.044(2) Uani 1 1 d . . . . .
H215 H 0.1437 -0.2093 0.1639 0.053 Uiso 1 1 calc R . . . .
C217 C 0.0009(3) 0.1539(7) 0.19031(19) 0.040(2) Uani 1 1 d . . . . .
H21C H 0.0267 0.1732 0.1884 0.048 Uiso 1 1 calc R . . . .
H21D H -0.0026 0.1477 0.2091 0.048 Uiso 1 1 calc R . . . .
C218 C -0.0255(2) 0.2261(6) 0.17933(19) 0.037(2) Uani 1 1 d . . . . .
C219 C -0.0495(3) 0.2678(7) 0.19632(19) 0.042(2) Uani 1 1 d . . . . .
H219 H -0.0500 0.2500 0.2139 0.050 Uiso 1 1 calc R . . . .
C220 C -0.0728(3) 0.3360(7) 0.1868(2) 0.046(2) Uani 1 1 d . . . . .
H220 H -0.0890 0.3647 0.1978 0.055 Uiso 1 1 calc R . . . .
C221 C -0.0712(3) 0.3602(7) 0.1605(2) 0.045(2) Uani 1 1 d . . . . .
H221 H -0.0861 0.4061 0.1534 0.055 Uiso 1 1 calc R . . . .
C222 C -0.0468(3) 0.3142(6) 0.1450(2) 0.040(2) Uani 1 1 d . . . . .
H222 H -0.0459 0.3304 0.1273 0.049 Uiso 1 1 calc R . . . .
C301 C 0.0462(2) 0.1154(6) 0.06127(17) 0.0315(17) Uani 1 1 d . . . . .
C303 C -0.0051(2) 0.0716(6) 0.03635(17) 0.0344(18) Uani 1 1 d . . . . .
C304 C -0.0365(3) 0.0293(6) 0.02497(18) 0.0370(19) Uani 1 1 d . . . . .
H304 H -0.0478 -0.0179 0.0334 0.044 Uiso 1 1 calc R . . . .
C305 C -0.0504(3) 0.0600(7) 0.00067(19) 0.043(2) Uani 1 1 d . . . . .
H305 H -0.0716 0.0331 -0.0074 0.052 Uiso 1 1 calc R . . . .
C306 C -0.0334(3) 0.1307(8) -0.01217(19) 0.048(2) Uani 1 1 d . . . . .
H306 H -0.0441 0.1508 -0.0283 0.057 Uiso 1 1 calc R . . . .
C307 C -0.0014(3) 0.1711(7) -0.00148(19) 0.045(2) Uani 1 1 d . . . . .
H307 H 0.0104 0.2166 -0.0103 0.054 Uiso 1 1 calc R . . . .
C308 C 0.0126(2) 0.1405(6) 0.02324(17) 0.0340(18) Uani 1 1 d . . . . .
C310 C 0.0720(3) 0.2303(8) 0.0329(2) 0.0499(13) Uani 1 1 d . U . . .
H31C H 0.0620 0.2885 0.0367 0.060 Uiso 0.5 1 calc R . . A 2
H31D H 0.0940 0.2214 0.0449 0.060 Uiso 0.5 1 calc R . . A 2
H31A H 0.0871 0.2400 0.0492 0.060 Uiso 0.5 1 calc R . . B 1
H31B H 0.0884 0.2006 0.0209 0.060 Uiso 0.5 1 calc R . . B 1
C311 C 0.0845(4) 0.2323(9) 0.0067(2) 0.0503(13) Uani 0.5 1 d . U . C 2
N316 N 0.0949(4) 0.1484(8) -0.0017(3) 0.0504(14) Uani 0.5 1 d G U . C 2
C315 C 0.1113(5) 0.1383(7) -0.0259(3) 0.0507(14) Uani 0.5 1 d G U . C 2
H315 H 0.1183 0.0822 -0.0315 0.061 Uiso 0.5 1 calc R . . C 2
C314 C 0.1174(4) 0.2120(10) -0.0416(2) 0.0508(14) Uani 0.5 1 d G U . C 2
H314 H 0.1284 0.2052 -0.0577 0.061 Uiso 0.5 1 calc R . . C 2
C313 C 0.1070(4) 0.2958(8) -0.0332(2) 0.0508(14) Uani 0.5 1 d G U . C 2
H313 H 0.1111 0.3452 -0.0437 0.061 Uiso 0.5 1 calc R . . C 2
C312 C 0.0906(4) 0.3060(7) -0.0091(3) 0.0506(14) Uani 0.5 1 d G U . C 2
H312 H 0.0837 0.3621 -0.0034 0.061 Uiso 0.5 1 calc R . . C 2
C317 C 0.0662(4) 0.3076(7) 0.0230(2) 0.0496(13) Uani 0.5 1 d . U . C 1
N322 N 0.0557(4) 0.3701(9) 0.04138(18) 0.0494(14) Uani 0.5 1 d G U . C 1
C321 C 0.0466(5) 0.4559(8) 0.0333(2) 0.0494(14) Uani 0.5 1 d G U . C 1
H321 H 0.0396 0.4977 0.0456 0.059 Uiso 0.5 1 calc R . . C 1
C320 C 0.0480(5) 0.4793(7) 0.0067(3) 0.0495(14) Uani 0.5 1 d G U . C 1
H320 H 0.0419 0.5367 0.0013 0.059 Uiso 0.5 1 calc R . . C 1
C319 C 0.0584(4) 0.4168(9) -0.01167(19) 0.0496(14) Uani 0.5 1 d G U . C 1
H319 H 0.0594 0.4324 -0.0294 0.059 Uiso 0.5 1 calc R . . C 1
C318 C 0.0675(4) 0.3309(8) -0.0036(2) 0.0495(14) Uani 0.5 1 d G U . C 1
H318 H 0.0745 0.2891 -0.0159 0.059 Uiso 0.5 1 calc R . . C 1
C323 C 0.0099(3) -0.0122(7) 0.07868(19) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.0306 -0.0130 0.0920 0.049 Uiso 1 1 calc R . . . .
H32B H 0.0098 -0.0688 0.0695 0.049 Uiso 1 1 calc R . . . .
C324 C -0.0265(3) -0.0026(6) 0.09228(18) 0.038(2) Uani 1 1 d . . . . .
C325 C -0.0539(3) -0.0695(7) 0.09021(19) 0.042(2) Uani 1 1 d . . . . .
H325 H -0.0500 -0.1200 0.0801 0.051 Uiso 1 1 calc R . . . .
C326 C -0.0864(3) -0.0596(7) 0.1032(2) 0.049(3) Uani 1 1 d . . . . .
H326 H -0.1051 -0.1029 0.1018 0.058 Uiso 1 1 calc R . . . .
C327 C -0.0914(3) 0.0156(8) 0.1184(2) 0.049(2) Uani 1 1 d . . . . .
H327 H -0.1131 0.0234 0.1276 0.059 Uiso 1 1 calc R . . . .
C328 C -0.0633(3) 0.0777(7) 0.11953(19) 0.041(2) Uani 1 1 d . . . . .
H328 H -0.0669 0.1284 0.1295 0.049 Uiso 1 1 calc R . . . .
C401 C 0.1903(3) 0.2958(6) 0.09351(16) 0.0346(18) Uani 1 1 d . . . . .
C403 C 0.2430(2) 0.3428(6) 0.07512(18) 0.0363(19) Uani 1 1 d . . . . .
C404 C 0.2797(3) 0.3559(8) 0.0674(2) 0.046(2) Uani 1 1 d . . . . .
H404 H 0.2992 0.3178 0.0728 0.055 Uiso 1 1 calc R . . . .
C405 C 0.2855(3) 0.4270(8) 0.0516(2) 0.051(3) Uani 1 1 d . . . . .
H405 H 0.3095 0.4367 0.0457 0.061 Uiso 1 1 calc R . . . .
C406 C 0.2566(3) 0.4857(7) 0.0439(2) 0.047(2) Uani 1 1 d . . . . .
H406 H 0.2620 0.5339 0.0332 0.057 Uiso 1 1 calc R . . . .
C407 C 0.2204(3) 0.4745(7) 0.05168(19) 0.043(2) Uani 1 1 d . . . . .
H407 H 0.2012 0.5135 0.0465 0.052 Uiso 1 1 calc R . . . .
C408 C 0.2143(2) 0.4014(6) 0.06782(18) 0.0359(19) Uani 1 1 d . . . . .
C410 C 0.1436(2) 0.4044(6) 0.07411(19) 0.038(2) Uani 1 1 d . . . . .
H41A H 0.1263 0.3557 0.0765 0.046 Uiso 1 1 calc R . . . .
H41B H 0.1409 0.4217 0.0556 0.046 Uiso 1 1 calc R . . . .
C411 C 0.1312(2) 0.4815(6) 0.0906(2) 0.041(2) Uani 1 1 d . . . . .
C412 C 0.1148(3) 0.5530(7) 0.0775(2) 0.044(2) Uani 1 1 d . . . . .
H412 H 0.1145 0.5558 0.0591 0.053 Uiso 1 1 calc R . . . .
C413 C 0.0989(3) 0.6202(7) 0.0914(2) 0.050(3) Uani 1 1 d . . . . .
H413 H 0.0873 0.6680 0.0826 0.060 Uiso 1 1 calc R . . . .
C414 C 0.1005(3) 0.6148(7) 0.1194(2) 0.051(3) Uani 1 1 d . . . . .
H414 H 0.0902 0.6590 0.1296 0.061 Uiso 1 1 calc R . . . .
C415 C 0.1178(3) 0.5426(7) 0.1310(2) 0.047(2) Uani 1 1 d . . . . .
H415 H 0.1190 0.5391 0.1494 0.056 Uiso 1 1 calc R . . . .
C417 C 0.2474(3) 0.2072(7) 0.10503(19) 0.040(2) Uani 1 1 d . . . . .
H41C H 0.2329 0.1885 0.1197 0.048 Uiso 1 1 calc R . . . .
H41D H 0.2710 0.2313 0.1125 0.048 Uiso 1 1 calc R . . . .
C418 C 0.2565(3) 0.1249(7) 0.0889(2) 0.042(2) Uani 1 1 d . . . . .
C419 C 0.2941(3) 0.1055(8) 0.0856(2) 0.054(3) Uani 1 1 d . . . . .
H419 H 0.3129 0.1460 0.0906 0.065 Uiso 1 1 calc R . . . .
C420 C 0.3031(3) 0.0244(10) 0.0745(3) 0.069(4) Uani 1 1 d . . . . .
H420 H 0.3280 0.0097 0.0719 0.083 Uiso 1 1 calc R . . . .
C421 C 0.2749(3) -0.0326(9) 0.0678(3) 0.068(4) Uani 1 1 d . . . . .
H421 H 0.2804 -0.0888 0.0615 0.081 Uiso 1 1 calc R . . . .
C422 C 0.2379(3) -0.0076(8) 0.0704(2) 0.055(3) Uani 1 1 d . . . . .
H422 H 0.2189 -0.0459 0.0642 0.066 Uiso 1 1 calc R . . . .
C501 C 0.1728(2) 0.2251(5) 0.20105(16) 0.0289(16) Uani 1 1 d . . . . .
C503 C 0.2181(3) 0.3068(6) 0.22273(17) 0.0361(19) Uani 1 1 d . . . . .
C504 C 0.2508(2) 0.3548(6) 0.23058(18) 0.0357(19) Uani 1 1 d . . . . .
H504 H 0.2712 0.3594 0.2199 0.043 Uiso 1 1 calc R . . . .
C505 C 0.2505(3) 0.3942(6) 0.25485(19) 0.042(2) Uani 1 1 d . . . . .
H505 H 0.2715 0.4269 0.2608 0.050 Uiso 1 1 calc R . . . .
C506 C 0.2200(3) 0.3878(6) 0.27134(19) 0.040(2) Uani 1 1 d . . . . .
H506 H 0.2208 0.4175 0.2875 0.048 Uiso 1 1 calc R . . . .
C507 C 0.1886(3) 0.3371(6) 0.26362(17) 0.0345(18) Uani 1 1 d . . . . .
H507 H 0.1685 0.3303 0.2745 0.041 Uiso 1 1 calc R . . . .
C508 C 0.1885(2) 0.2975(6) 0.23907(17) 0.0340(18) Uani 1 1 d . . . . .
C510 C 0.1260(2) 0.2170(6) 0.23588(19) 0.038(2) Uani 1 1 d . . . . .
H51A H 0.1104 0.1884 0.2220 0.046 Uiso 1 1 calc R . . . .
H51B H 0.1124 0.2684 0.2419 0.046 Uiso 1 1 calc R . . . .
C511 C 0.1329(2) 0.1528(6) 0.25880(17) 0.0353(18) Uani 1 1 d . . . . .
C512 C 0.1181(3) 0.1682(7) 0.28301(19) 0.040(2) Uani 1 1 d . . . . .
H512 H 0.1040 0.2188 0.2859 0.048 Uiso 1 1 calc R . . . .
C513 C 0.1249(3) 0.1063(8) 0.3027(2) 0.049(2) Uani 1 1 d . . . . .
H513 H 0.1157 0.1154 0.3193 0.058 Uiso 1 1 calc R . . . .
C514 C 0.1453(3) 0.0312(7) 0.2978(2) 0.045(2) Uani 1 1 d . . . . .
H514 H 0.1498 -0.0114 0.3109 0.054 Uiso 1 1 calc R . . . .
C515 C 0.1589(3) 0.0207(6) 0.2728(2) 0.041(2) Uani 1 1 d . . . . .
H515 H 0.1727 -0.0300 0.2694 0.049 Uiso 1 1 calc R . . . .
C517 C 0.2325(2) 0.2477(6) 0.17809(17) 0.0342(18) Uani 1 1 d . . . . .
H51C H 0.2201 0.2072 0.1655 0.041 Uiso 1 1 calc R . . . .
H51D H 0.2555 0.2193 0.1850 0.041 Uiso 1 1 calc R . . . .
C518 C 0.2431(2) 0.3322(6) 0.16330(16) 0.0324(17) Uani 1 1 d . . . . .
C519 C 0.2805(2) 0.3474(7) 0.15937(19) 0.039(2) Uani 1 1 d . . . . .
H519 H 0.2989 0.3100 0.1669 0.047 Uiso 1 1 calc R . . . .
C520 C 0.2904(3) 0.4184(7) 0.1442(2) 0.042(2) Uani 1 1 d . . . . .
H520 H 0.3155 0.4301 0.1412 0.051 Uiso 1 1 calc R . . . .
C521 C 0.2612(3) 0.4730(7) 0.13323(19) 0.043(2) Uani 1 1 d . . . . .
H521 H 0.2667 0.5214 0.1227 0.051 Uiso 1 1 calc R . . . .
C522 C 0.2249(2) 0.4533(6) 0.13841(17) 0.0344(18) Uani 1 1 d . . . . .
H522 H 0.2059 0.4903 0.1314 0.041 Uiso 1 1 calc R . . . .
C601 C 0.0508(2) 0.3771(6) 0.14491(17) 0.0315(17) Uani 1 1 d . . . . .
C603 C 0.0197(2) 0.4753(6) 0.16881(19) 0.0370(19) Uani 1 1 d . . . . .
C604 C 0.0045(3) 0.5244(7) 0.1887(2) 0.046(2) Uani 1 1 d . . . . .
H604 H 0.0115 0.5145 0.2065 0.055 Uiso 1 1 calc R . . . .
C605 C -0.0212(3) 0.5880(7) 0.1810(2) 0.048(2) Uani 1 1 d . . . . .
H605 H -0.0322 0.6218 0.1938 0.058 Uiso 1 1 calc R . . . .
C606 C -0.0313(3) 0.6038(7) 0.1543(2) 0.052(3) Uani 1 1 d . . . . .
H606 H -0.0489 0.6478 0.1499 0.062 Uiso 1 1 calc R . . . .
C607 C -0.0161(3) 0.5564(6) 0.1341(2) 0.042(2) Uani 1 1 d . . . . .
H607 H -0.0224 0.5677 0.1163 0.051 Uiso 1 1 calc R . . . .
C608 C 0.0100(2) 0.4893(6) 0.14237(19) 0.0375(19) Uani 1 1 d . . . . .
C610 C 0.0304(2) 0.4234(6) 0.09928(18) 0.0359(19) Uani 1 1 d . . . . .
H61A H 0.0524 0.3892 0.0950 0.043 Uiso 1 1 calc R . . . .
H61B H 0.0340 0.4830 0.0926 0.043 Uiso 1 1 calc R . . . .
C611 C -0.0039(2) 0.3833(6) 0.08410(18) 0.0345(18) Uani 1 1 d . . . . .
C612 C -0.0272(3) 0.4347(7) 0.0687(2) 0.044(2) Uani 1 1 d . . . . .
H612 H -0.0237 0.4958 0.0683 0.053 Uiso 1 1 calc R . . . .
C613 C -0.0567(3) 0.3958(8) 0.0534(2) 0.049(2) Uani 1 1 d . . . . .
H613 H -0.0732 0.4307 0.0429 0.059 Uiso 1 1 calc R . . . .
C614 C -0.0610(3) 0.3064(8) 0.0540(2) 0.049(2) Uani 1 1 d . . . . .
H614 H -0.0798 0.2785 0.0435 0.059 Uiso 1 1 calc R . . . .
C615 C -0.0363(3) 0.2574(7) 0.07081(19) 0.042(2) Uani 1 1 d . . . . .
H615 H -0.0394 0.1962 0.0714 0.050 Uiso 1 1 calc R . . . .
C617 C 0.0639(2) 0.3672(6) 0.19354(17) 0.0334(18) Uani 1 1 d . . . . .
H61C H 0.0733 0.3085 0.1896 0.040 Uiso 1 1 calc R . . . .
H61D H 0.0455 0.3609 0.2068 0.040 Uiso 1 1 calc R . . . .
C618 C 0.0964(2) 0.4239(6) 0.20467(17) 0.0342(19) Uani 1 1 d . . . . .
C619 C 0.0933(3) 0.4671(7) 0.22831(18) 0.040(2) Uani 1 1 d . . . . .
H619 H 0.0716 0.4609 0.2376 0.047 Uiso 1 1 calc R . . . .
C620 C 0.1229(3) 0.5206(6) 0.23841(18) 0.0381(19) Uani 1 1 d . . . . .
H620 H 0.1209 0.5522 0.2540 0.046 Uiso 1 1 calc R . . . .
C621 C 0.1547(3) 0.5248(6) 0.22465(18) 0.0376(19) Uani 1 1 d . . . . .
H621 H 0.1751 0.5587 0.2310 0.045 Uiso 1 1 calc R . . . .
C622 C 0.1564(2) 0.4780(6) 0.20098(18) 0.0353(18) Uani 1 1 d . . . . .
H622 H 0.1782 0.4816 0.1917 0.042 Uiso 1 1 calc R . . . .
Cl1 Cl -0.1271(2) 0.7156(5) 0.11949(17) 0.0317(13) Uani 0.25 1 d . U . D 1
Cl2 Cl -0.1073(3) 0.5688(6) 0.0869(2) 0.0436(15) Uani 0.25 1 d . U . D 1
C14 C -0.1018(10) 0.674(2) 0.0945(8) 0.0377(15) Uani 0.25 1 d . U . D 1
H14A H -0.1079 0.7084 0.0787 0.045 Uiso 0.25 1 calc R . . D 1
H14B H -0.0753 0.6835 0.0993 0.045 Uiso 0.25 1 calc R . . D 1
Cl3 Cl -0.1450(3) 0.3580(10) 0.0892(3) 0.074(3) Uani 0.25 1 d . U . E 1
Cl4 Cl -0.1429(3) 0.1813(9) 0.0677(3) 0.071(3) Uani 0.25 1 d . U . E 1
C15 C -0.1604(14) 0.275(4) 0.0666(12) 0.073(3) Uani 0.25 1 d . U . E 1
H15A H -0.1872 0.2681 0.0683 0.087 Uiso 0.25 1 calc R . . E 1
H15B H -0.1571 0.2983 0.0490 0.087 Uiso 0.25 1 calc R . . E 1
Cl5 Cl 0.20362(7) 0.6694(2) 0.17063(6) 0.0588(7) Uani 1 1 d . . . . .
Cl6 Cl 0.25254(7) 0.55431(17) 0.20313(5) 0.0479(5) Uani 1 1 d . . . . .
C16 C 0.2509(3) 0.6468(7) 0.1818(2) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.2659 0.6350 0.1668 0.059 Uiso 1 1 calc R . . . .
H16B H 0.2614 0.6980 0.1911 0.059 Uiso 1 1 calc R . . . .
Cl7 Cl 0.2581(5) 0.1513(14) 0.0187(3) 0.096(3) Uani 0.25 1 d D U . F 2
Cl8 Cl 0.2500 -0.0183(10) 0.0000 0.096(3) Uani 0.5 2 d DS TU P F 2
C17 C 0.2500 0.0791(12) 0.0000 0.096(3) Uani 0.5 2 d DS TU P F 2
Cl9 Cl 0.2520(4) -0.2351(6) 0.02817(14) 0.114(3) Uani 0.5 1 d . . . G 2
C18 C 0.2500 -0.292(2) 0.0000 0.056(8) Uani 0.5 2 d S T P G 2
H18A H 0.2280 -0.3297 -0.0001 0.067 Uiso 0.25 1 calc R . . G 2
H18B H 0.2720 -0.3297 0.0001 0.067 Uiso 0.25 1 calc R . . G 2
F11 F 0.3269(2) 0.1553(7) 0.17691(18) 0.0871(15) Uani 1 1 d . U . . .
F12 F 0.3197(2) 0.0137(7) 0.1669(2) 0.0937(16) Uani 1 1 d . U . . .
F13 F 0.3389(2) 0.1077(7) 0.13746(19) 0.0885(15) Uani 1 1 d . U . . .
F14 F 0.27832(19) 0.1122(6) 0.14978(17) 0.0790(15) Uani 1 1 d . U . . .
B1 B 0.3143(5) 0.0981(15) 0.1570(4) 0.0864(13) Uani 1 1 d . U . . .
F21 F 0.12631(19) -0.3153(4) 0.28341(13) 0.0568(15) Uani 1 1 d . . . . .
F22 F 0.1731(2) -0.2126(5) 0.28721(14) 0.071(2) Uani 1 1 d . . . . .
F23 F 0.16379(16) -0.2896(4) 0.24895(12) 0.0496(14) Uani 1 1 d . . . . .
F24 F 0.1215(2) -0.1860(5) 0.26035(14) 0.0681(19) Uani 1 1 d . . . . .
B2 B 0.1461(3) -0.2503(8) 0.2703(2) 0.041(2) Uani 1 1 d . . . . .
F31 F 0.03315(19) 0.2642(5) 0.28164(11) 0.0561(16) Uani 1 1 d . . . . .
F32 F -0.01271(19) 0.1939(6) 0.25584(13) 0.0669(19) Uani 1 1 d . . . . .
F33 F 0.0098(2) 0.3290(6) 0.24347(16) 0.085(2) Uani 1 1 d . . . . .
F34 F 0.04631(18) 0.2079(6) 0.24183(14) 0.074(2) Uani 1 1 d . . . . .
B3 B 0.0199(3) 0.2485(9) 0.2559(2) 0.045(3) Uani 1 1 d . . . . .
F41 F 0.0121(2) -0.3629(4) 0.07590(15) 0.0660(18) Uani 1 1 d . . . . .
F42 F -0.0128(3) -0.2629(5) 0.10296(15) 0.078(2) Uani 1 1 d . . . . .
F43 F -0.0173(2) -0.2411(5) 0.05849(13) 0.070(2) Uani 1 1 d . . . . .
F44 F 0.0382(2) -0.2247(5) 0.0802(2) 0.093(3) Uani 1 1 d . . . . .
B4 B 0.0049(4) -0.2743(9) 0.0790(3) 0.057(3) Uani 1 1 d . . . . .
F51 F 0.1391(3) 0.4961(6) 0.0119(2) 0.105(3) Uani 1 1 d . . . . .
F52 F 0.1642(4) 0.6235(6) 0.02617(19) 0.115(4) Uani 1 1 d . . . . .
F53 F 0.1787(4) 0.5753(10) -0.0110(3) 0.152(5) Uani 1 1 d . . . . .
F54 F 0.1210(3) 0.6262(6) -0.0069(3) 0.124(4) Uani 1 1 d . . . . .
B5 B 0.1486(4) 0.5775(11) 0.0021(3) 0.062(4) Uani 1 1 d . . . . .
F61 F 0.1224(4) 0.0317(11) -0.0475(3) 0.072(4) Uani 0.5 1 d . . . H 1
F62 F 0.1358(7) 0.1738(16) -0.0568(4) 0.110(7) Uani 0.5 1 d . . . H 1
F63 F 0.1652(6) 0.1074(13) -0.0217(3) 0.107(7) Uani 0.5 1 d . . . H 1
F64 F 0.1049(7) 0.1368(16) -0.0199(4) 0.116(8) Uani 0.5 1 d . . . H 1
B6 B 0.1310(8) 0.113(2) -0.0357(6) 0.066(8) Uani 0.5 1 d . . . H 1
F71 F -0.0964(6) 0.4351(17) 0.1064(6) 0.200(7) Uani 0.5 1 d D U . I 2
F72 F -0.1198(6) 0.557(2) 0.1295(5) 0.200(7) Uani 0.5 1 d D U . I 2
F73 F -0.1219(7) 0.5585(19) 0.0831(5) 0.200(7) Uani 0.5 1 d D U . I 2
F74 F -0.1614(5) 0.4614(19) 0.1055(6) 0.200(7) Uani 0.5 1 d D U . I 2
B7 B -0.1249(5) 0.5032(15) 0.1062(4) 0.200(7) Uani 0.5 1 d D U . I 2
N10 N -0.1689(4) 0.3596(11) 0.1528(3) 0.041(2) Uani 0.5 1 d . U . . .
C8 C -0.1459(5) 0.1859(14) 0.1568(4) 0.043(3) Uani 0.5 1 d . U . . .
H8A H -0.1365 0.1640 0.1406 0.064 Uiso 0.5 1 calc GR . . . .
H8B H -0.1674 0.1517 0.1613 0.064 Uiso 0.5 1 calc GR . . . .
H8C H -0.1265 0.1810 0.1708 0.064 Uiso 0.5 1 calc GR . . . .
C9 C -0.1581(5) 0.2906(14) 0.1530(4) 0.042(2) Uani 0.5 1 d . U . . .
N13 N 0.0505(7) 0.4574(17) 0.0336(6) 0.073(7) Uani 0.5 1 d . . . J 2
C11 C 0.0382(10) 0.618(2) 0.0169(6) 0.080(8) Uani 0.5 1 d . . . J 2
H11E H 0.0223 0.6172 0.0009 0.119 Uiso 0.5 1 calc GR . . J 2
H11F H 0.0619 0.6451 0.0134 0.119 Uiso 0.5 1 calc GR . . J 2
H11G H 0.0262 0.6521 0.0301 0.119 Uiso 0.5 1 calc GR . . J 2
C12 C 0.0442(7) 0.5320(16) 0.0259(5) 0.057(6) Uani 0.5 1 d . . . J 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 Au2 3.0233(5) . ?
Au1 Au3 2.9631(4) . ?
Au1 Au4 2.9610(5) . ?
Au1 Au5 3.0487(5) . ?
Au1 Ag1 2.7425(7) . ?
Au1 Ag2 2.8095(7) . ?
Au1 C1 2.073(8) . ?
Au1 C101 2.008(9) . ?
Au2 Au3 2.9677(5) . ?
Au2 Au5 3.0942(4) . ?
Au2 Au6 2.9328(5) . ?
Au2 Ag1 2.9190(7) . ?
Au2 Ag3 2.8964(7) . ?
Au2 C1 2.105(8) . ?
Au2 C201 2.035(9) . ?
Au3 Au4 3.0096(4) . ?
Au3 Au6 2.9971(5) . ?
Au3 Ag2 3.0507(7) . ?
Au3 Ag3 2.9147(7) . ?
Au3 C1 2.162(7) . ?
Au3 C301 2.041(8) . ?
Au4 Au5 2.9601(5) . ?
Au4 Au6 2.9523(5) . ?
Au4 Ag2 2.7997(7) . ?
Au4 Ag4 2.8316(7) . ?
Au4 C1 2.109(8) . ?
Au4 C401 2.006(9) . ?
Au5 Au6 2.9814(4) . ?
Au5 Ag1 2.8872(7) . ?
Au5 Ag4 2.8884(7) . ?
Au5 C1 2.135(7) . ?
Au5 C501 2.043(8) . ?
Au6 Ag3 2.8275(6) . ?
Au6 Ag4 2.8154(6) . ?
Au6 C1 2.109(8) . ?
Au6 C601 2.020(8) . ?
Ag1 N4 2.232(8) . ?
Ag1 N116 2.336(7) . ?
Ag2 N7 2.395(10) . ?
Ag2 N123 2.351(8) . ?
Ag2 N423 2.465(8) . ?
Ag3 N223 2.455(8) . ?
Ag3 N329 2.390(7) . ?
Ag3 N616 2.427(8) . ?
Ag4 N416 2.499(7) . ?
Ag4 N523 2.380(7) . ?
Ag4 N623 2.413(7) . ?
N4 C3 1.124(13) . ?
N7 C6 1.123(14) . ?
N102 C101 1.373(11) . ?
N102 C103 1.382(12) . ?
N102 C117 1.465(12) . ?
N109 C101 1.344(11) . ?
N109 C108 1.386(12) . ?
N109 C110 1.468(11) . ?
N116 C111 1.362(12) . ?
N116 C115 1.343(12) . ?
N123 C118 1.354(14) . ?
N123 C122 1.348(13) . ?
N202 C201 1.339(11) . ?
N202 C203 1.387(11) . ?
N202 C217 1.453(12) . ?
N209 C201 1.356(11) . ?
N209 C208 1.379(12) . ?
N209 C210 1.462(12) . ?
N216 C211 1.347(11) . ?
N216 C215 1.328(12) . ?
N223 C218 1.319(12) . ?
N223 C222 1.358(12) . ?
N302 C301 1.369(11) . ?
N302 C303 1.394(10) . ?
N302 C323 1.446(12) . ?
N309 C301 1.342(11) . ?
N309 C308 1.393(11) . ?
N309 C310 1.447(13) . ?
N329 C324 1.355(13) . ?
N329 C328 1.339(13) . ?
N402 C401 1.336(11) . ?
N402 C403 1.402(12) . ?
N402 C417 1.462(12) . ?
N409 C401 1.355(12) . ?
N409 C408 1.384(11) . ?
N409 C410 1.484(11) . ?
N416 C411 1.363(13) . ?
N416 C415 1.348(13) . ?
N423 C418 1.338(13) . ?
N423 C422 1.356(14) . ?
N502 C501 1.381(11) . ?
N502 C503 1.381(11) . ?
N502 C517 1.440(11) . ?
N509 C501 1.346(11) . ?
N509 C508 1.406(10) . ?
N509 C510 1.456(12) . ?
N516 C511 1.356(12) . ?
N516 C515 1.326(12) . ?
N523 C518 1.356(11) . ?
N523 C522 1.333(12) . ?
N602 C601 1.331(11) . ?
N602 C603 1.394(11) . ?
N602 C617 1.475(11) . ?
N609 C601 1.352(11) . ?
N609 C608 1.389(12) . ?
N609 C610 1.449(11) . ?
N616 C611 1.364(12) . ?
N616 C615 1.338(11) . ?
N623 C618 1.340(12) . ?
N623 C622 1.352(11) . ?
C2 C3 1.474(16) . ?
C5 C6 1.426(17) . ?
C103 C104 1.403(14) . ?
C103 C108 1.396(14) . ?
C104 C105 1.399(15) . ?
C105 C106 1.377(16) . ?
C106 C107 1.386(14) . ?
C107 C108 1.393(13) . ?
C110 C111 1.509(14) . ?
C111 C112 1.388(12) . ?
C112 C113 1.378(14) . ?
C113 C114 1.387(14) . ?
C114 C115 1.384(12) . ?
C117 C118 1.496(15) . ?
C118 C119 1.376(14) . ?
C119 C120 1.395(17) . ?
C120 C121 1.330(17) . ?
C121 C122 1.367(14) . ?
C203 C204 1.409(13) . ?
C203 C208 1.397(14) . ?
C204 C205 1.396(14) . ?
C205 C206 1.400(16) . ?
C206 C207 1.362(15) . ?
C207 C208 1.391(13) . ?
C210 C211 1.511(12) . ?
C211 C212 1.380(14) . ?
C212 C213 1.374(14) . ?
C213 C214 1.388(15) . ?
C214 C215 1.385(15) . ?
C217 C218 1.523(13) . ?
C218 C219 1.393(13) . ?
C219 C220 1.390(14) . ?
C220 C221 1.380(15) . ?
C221 C222 1.387(14) . ?
C303 C304 1.383(12) . ?
C303 C308 1.400(13) . ?
C304 C305 1.378(13) . ?
C305 C306 1.403(15) . ?
C306 C307 1.376(14) . ?
C307 C308 1.397(13) . ?
C310 C311 1.421(14) . ?
C310 C317 1.281(15) . ?
C311 N316 1.3900 . ?
C311 C312 1.3900 . ?
N316 C315 1.3900 . ?
C315 C314 1.3900 . ?
C314 C313 1.3900 . ?
C313 C312 1.3900 . ?
C317 N322 1.3900 . ?
C317 C318 1.3900 . ?
N322 C321 1.3900 . ?
C321 C320 1.3900 . ?
C320 C319 1.3900 . ?
C319 C318 1.3900 . ?
C323 C324 1.505(14) . ?
C324 C325 1.403(12) . ?
C325 C326 1.370(15) . ?
C326 C327 1.387(16) . ?
C327 C328 1.368(14) . ?
C403 C404 1.397(13) . ?
C403 C408 1.382(13) . ?
C404 C405 1.359(16) . ?
C405 C406 1.394(16) . ?
C406 C407 1.377(14) . ?
C407 C408 1.396(14) . ?
C410 C411 1.510(14) . ?
C411 C412 1.378(13) . ?
C412 C413 1.373(16) . ?
C413 C414 1.420(16) . ?
C414 C415 1.366(14) . ?
C417 C418 1.527(14) . ?
C418 C419 1.388(14) . ?
C419 C420 1.389(17) . ?
C420 C421 1.349(18) . ?
C421 C422 1.380(16) . ?
C503 C504 1.405(12) . ?
C503 C508 1.381(13) . ?
C504 C505 1.363(13) . ?
C505 C506 1.409(14) . ?
C506 C507 1.390(13) . ?
C507 C508 1.378(12) . ?
C510 C511 1.520(13) . ?
C511 C512 1.378(13) . ?
C512 C513 1.376(14) . ?
C513 C514 1.373(16) . ?
C514 C515 1.390(15) . ?
C517 C518 1.534(12) . ?
C518 C519 1.373(13) . ?
C519 C520 1.373(14) . ?
C520 C521 1.412(14) . ?
C521 C522 1.365(13) . ?
C603 C604 1.383(13) . ?
C603 C608 1.378(13) . ?
C604 C605 1.367(15) . ?
C605 C606 1.399(16) . ?
C606 C607 1.382(15) . ?
C607 C608 1.420(13) . ?
C610 C611 1.529(12) . ?
C611 C612 1.351(13) . ?
C612 C613 1.397(14) . ?
C613 C614 1.357(16) . ?
C614 C615 1.400(14) . ?
C617 C618 1.519(11) . ?
C618 C619 1.371(13) . ?
C619 C620 1.399(13) . ?
C620 C621 1.361(13) . ?
C621 C622 1.394(12) . ?
Cl1 C14 1.71(4) . ?
Cl2 C14 1.64(4) . ?
Cl3 C15 1.76(5) . ?
Cl4 C15 1.55(6) . ?
Cl5 C16 1.775(10) . ?
Cl6 C16 1.760(11) . ?
Cl7 Cl7 1.95(3) 2 ?
Cl7 C17 1.460(15) . ?
Cl8 C17 1.469(17) . ?
C17 Cl7 1.460(15) 2 ?
Cl9 C18 1.66(2) . ?
C18 Cl9 1.66(2) 2 ?
F11 B1 1.38(2) . ?
F12 B1 1.38(2) . ?
F13 B1 1.36(2) . ?
F14 B1 1.325(18) . ?
F21 B2 1.394(14) . ?
F22 B2 1.373(12) . ?
F23 B2 1.410(13) . ?
F24 B2 1.382(13) . ?
F31 B3 1.379(12) . ?
F32 B3 1.422(14) . ?
F33 B3 1.404(15) . ?
F34 B3 1.354(13) . ?
F41 B4 1.372(15) . ?
F42 B4 1.406(17) . ?
F43 B4 1.362(15) . ?
F44 B4 1.398(16) . ?
F51 B5 1.374(18) . ?
F52 B5 1.483(19) . ?
F53 B5 1.290(17) . ?
F54 B5 1.288(16) . ?
F61 B6 1.39(3) . ?
F62 B6 1.42(4) . ?
F63 B6 1.38(3) . ?
F64 B6 1.31(3) . ?
F71 B7 1.442(9) . ?
F72 B7 1.437(9) . ?
F73 B7 1.442(9) . ?
F74 B7 1.443(9) . ?
N10 C9 1.11(3) . ?
C8 C9 1.65(3) . ?
N13 C12 1.21(3) . ?
C11 C12 1.39(4) . ?

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
Au2 Au1 Au5 61.271(11) . . ?
Au3 Au1 Au2 59.427(11) . . ?
Au3 Au1 Au5 91.213(12) . . ?
Au4 Au1 Au2 89.447(13) . . ?
Au4 Au1 Au3 61.065(11) . . ?
Au4 Au1 Au5 58.996(11) . . ?
Ag1 Au1 Au2 60.599(15) . . ?
Ag1 Au1 Au3 120.026(18) . . ?
Ag1 Au1 Au4 118.524(19) . . ?
Ag1 Au1 Au5 59.530(16) . . ?
Ag1 Au1 Ag2 173.75(2) . . ?
Ag2 Au1 Au2 122.929(18) . . ?
Ag2 Au1 Au3 63.742(16) . . ?
Ag2 Au1 Au4 57.978(16) . . ?
Ag2 Au1 Au5 116.663(18) . . ?
C1 Au1 Au2 44.1(2) . . ?
C1 Au1 Au3 46.9(2) . . ?
C1 Au1 Au4 45.4(2) . . ?
C1 Au1 Au5 44.4(2) . . ?
C1 Au1 Ag1 88.1(2) . . ?
C1 Au1 Ag2 91.8(2) . . ?
C101 Au1 Au2 137.3(2) . . ?
C101 Au1 Au3 134.3(2) . . ?
C101 Au1 Au4 133.3(2) . . ?
C101 Au1 Au5 134.4(2) . . ?
C101 Au1 Ag1 91.9(2) . . ?
C101 Au1 Ag2 87.9(3) . . ?
C101 Au1 C1 178.3(3) . . ?
Au1 Au2 Au5 59.769(11) . . ?
Au3 Au2 Au1 59.277(11) . . ?
Au3 Au2 Au5 90.236(13) . . ?
Au6 Au2 Au1 89.168(13) . . ?
Au6 Au2 Au3 61.049(11) . . ?
Au6 Au2 Au5 59.223(10) . . ?
Ag1 Au2 Au1 54.935(15) . . ?
Ag1 Au2 Au3 114.212(18) . . ?
Ag1 Au2 Au5 57.301(15) . . ?
Ag1 Au2 Au6 116.314(17) . . ?
Ag3 Au2 Au1 118.746(18) . . ?
Ag3 Au2 Au3 59.595(15) . . ?
Ag3 Au2 Au5 117.251(17) . . ?
Ag3 Au2 Au6 58.028(15) . . ?
Ag3 Au2 Ag1 172.73(2) . . ?
C1 Au2 Au1 43.2(2) . . ?
C1 Au2 Au3 46.7(2) . . ?
C1 Au2 Au5 43.5(2) . . ?
C1 Au2 Au6 45.9(2) . . ?
C1 Au2 Ag1 83.0(2) . . ?
C1 Au2 Ag3 89.8(2) . . ?
C201 Au2 Au1 141.2(3) . . ?
C201 Au2 Au3 127.7(2) . . ?
C201 Au2 Au5 141.4(2) . . ?
C201 Au2 Au6 128.9(3) . . ?
C201 Au2 Ag1 104.2(2) . . ?
C201 Au2 Ag3 83.0(2) . . ?
C201 Au2 C1 172.8(3) . . ?
Au1 Au3 Au2 61.296(11) . . ?
Au1 Au3 Au4 59.433(11) . . ?
Au1 Au3 Au6 89.103(12) . . ?
Au1 Au3 Ag2 55.678(15) . . ?
Au2 Au3 Au4 89.584(12) . . ?
Au2 Au3 Au6 58.901(11) . . ?
Au2 Au3 Ag2 116.762(17) . . ?
Au4 Au3 Ag2 55.025(15) . . ?
Au6 Au3 Au4 58.878(11) . . ?
Au6 Au3 Ag2 113.838(17) . . ?
Ag3 Au3 Au1 120.153(17) . . ?
Ag3 Au3 Au2 58.986(15) . . ?
Ag3 Au3 Au4 115.984(17) . . ?
Ag3 Au3 Au6 57.125(14) . . ?
Ag3 Au3 Ag2 170.91(2) . . ?
C1 Au3 Au1 44.4(2) . . ?
C1 Au3 Au2 45.1(2) . . ?
C1 Au3 Au4 44.5(2) . . ?
C1 Au3 Au6 44.7(2) . . ?
C1 Au3 Ag2 83.8(2) . . ?
C1 Au3 Ag3 88.2(2) . . ?
C301 Au3 Au1 141.3(2) . . ?
C301 Au3 Au2 129.1(2) . . ?
C301 Au3 Au4 140.3(2) . . ?
C301 Au3 Au6 129.2(2) . . ?
C301 Au3 Ag2 104.1(2) . . ?
C301 Au3 Ag3 83.9(2) . . ?
C301 Au3 C1 172.1(3) . . ?
Au1 Au4 Au3 59.502(11) . . ?
Au5 Au4 Au1 61.979(11) . . ?
Au5 Au4 Au3 92.049(13) . . ?
Au6 Au4 Au1 90.003(13) . . ?
Au6 Au4 Au3 60.350(11) . . ?
Au6 Au4 Au5 60.564(11) . . ?
Ag2 Au4 Au1 58.297(16) . . ?
Ag2 Au4 Au3 63.235(16) . . ?
Ag2 Au4 Au5 119.945(19) . . ?
Ag2 Au4 Au6 123.506(18) . . ?
Ag2 Au4 Ag4 178.09(2) . . ?
Ag4 Au4 Au1 121.614(18) . . ?
Ag4 Au4 Au3 118.520(17) . . ?
Ag4 Au4 Au5 59.781(15) . . ?
Ag4 Au4 Au6 58.211(15) . . ?
C1 Au4 Au1 44.4(2) . . ?
C1 Au4 Au3 45.9(2) . . ?
C1 Au4 Au5 46.1(2) . . ?
C1 Au4 Au6 45.6(2) . . ?
C1 Au4 Ag2 91.3(2) . . ?
C1 Au4 Ag4 89.6(2) . . ?
C401 Au4 Au1 136.8(3) . . ?
C401 Au4 Au3 132.7(2) . . ?
C401 Au4 Au5 135.2(2) . . ?
C401 Au4 Au6 133.1(3) . . ?
C401 Au4 Ag2 88.8(3) . . ?
C401 Au4 Ag4 90.4(2) . . ?
C401 Au4 C1 178.1(3) . . ?
Au1 Au5 Au2 58.960(11) . . ?
Au4 Au5 Au1 59.024(11) . . ?
Au4 Au5 Au2 88.118(12) . . ?
Au4 Au5 Au6 59.587(11) . . ?
Au6 Au5 Au1 87.797(12) . . ?
Au6 Au5 Au2 57.691(10) . . ?
Ag1 Au5 Au1 54.952(16) . . ?
Ag1 Au5 Au2 58.297(15) . . ?
Ag1 Au5 Au4 113.974(18) . . ?
Ag1 Au5 Au6 115.780(17) . . ?
Ag1 Au5 Ag4 170.80(2) . . ?
Ag4 Au5 Au1 116.791(17) . . ?
Ag4 Au5 Au2 114.966(16) . . ?
Ag4 Au5 Au4 57.899(15) . . ?
Ag4 Au5 Au6 57.297(14) . . ?
C1 Au5 Au1 42.8(2) . . ?
C1 Au5 Au2 42.7(2) . . ?
C1 Au5 Au4 45.4(2) . . ?
C1 Au5 Au6 45.0(2) . . ?
C1 Au5 Ag1 83.3(2) . . ?
C1 Au5 Ag4 87.6(2) . . ?
C501 Au5 Au1 143.7(2) . . ?
C501 Au5 Au2 143.8(2) . . ?
C501 Au5 Au4 126.6(2) . . ?
C501 Au5 Au6 127.3(2) . . ?
C501 Au5 Ag1 107.1(2) . . ?
C501 Au5 Ag4 82.0(2) . . ?
C501 Au5 C1 169.6(3) . . ?
Au2 Au6 Au3 60.050(11) . . ?
Au2 Au6 Au4 91.382(13) . . ?
Au2 Au6 Au5 63.086(11) . . ?
Au4 Au6 Au3 60.772(11) . . ?
Au4 Au6 Au5 59.848(11) . . ?
Au5 Au6 Au3 91.879(12) . . ?
Ag3 Au6 Au2 60.340(15) . . ?
Ag3 Au6 Au3 59.971(16) . . ?
Ag3 Au6 Au4 120.722(18) . . ?
Ag3 Au6 Au5 123.426(18) . . ?
Ag4 Au6 Au2 122.751(17) . . ?
Ag4 Au6 Au3 119.480(17) . . ?
Ag4 Au6 Au4 58.748(15) . . ?
Ag4 Au6 Au5 59.691(15) . . ?
Ag4 Au6 Ag3 176.50(2) . . ?
C1 Au6 Au2 45.8(2) . . ?
C1 Au6 Au3 46.2(2) . . ?
C1 Au6 Au4 45.6(2) . . ?
C1 Au6 Au5 45.7(2) . . ?
C1 Au6 Ag3 91.6(2) . . ?
C1 Au6 Ag4 90.0(2) . . ?
C601 Au6 Au2 129.3(2) . . ?
C601 Au6 Au3 137.5(2) . . ?
C601 Au6 Au4 139.2(2) . . ?
C601 Au6 Au5 130.4(2) . . ?
C601 Au6 Ag3 87.9(2) . . ?
C601 Au6 Ag4 90.9(2) . . ?
C601 Au6 C1 173.8(3) . . ?
Au1 Ag1 Au2 64.465(16) . . ?
Au1 Ag1 Au5 65.518(17) . . ?
Au5 Ag1 Au2 64.402(15) . . ?
N4 Ag1 Au1 150.1(2) . . ?
N4 Ag1 Au2 86.2(2) . . ?
N4 Ag1 Au5 108.2(2) . . ?
N4 Ag1 N116 107.2(3) . . ?
N116 Ag1 Au1 102.27(19) . . ?
N116 Ag1 Au2 166.62(19) . . ?
N116 Ag1 Au5 109.58(18) . . ?
Au1 Ag2 Au3 60.580(16) . . ?
Au4 Ag2 Au1 63.725(17) . . ?
Au4 Ag2 Au3 61.740(16) . . ?
N7 Ag2 Au1 154.3(2) . . ?
N7 Ag2 Au3 104.1(2) . . ?
N7 Ag2 Au4 91.1(2) . . ?
N7 Ag2 N423 91.3(3) . . ?
N123 Ag2 Au1 103.0(2) . . ?
N123 Ag2 Au3 101.5(2) . . ?
N123 Ag2 Au4 161.9(2) . . ?
N123 Ag2 N7 100.2(3) . . ?
N123 Ag2 N423 97.2(3) . . ?
N423 Ag2 Au1 96.4(2) . . ?
N423 Ag2 Au3 153.0(2) . . ?
N423 Ag2 Au4 96.5(2) . . ?
Au2 Ag3 Au3 61.419(15) . . ?
Au6 Ag3 Au2 61.632(15) . . ?
Au6 Ag3 Au3 62.903(15) . . ?
N223 Ag3 Au2 101.02(18) . . ?
N223 Ag3 Au3 156.41(17) . . ?
N223 Ag3 Au6 95.51(18) . . ?
N329 Ag3 Au2 99.49(18) . . ?
N329 Ag3 Au3 103.6(2) . . ?
N329 Ag3 Au6 160.08(19) . . ?
N329 Ag3 N223 94.4(3) . . ?
N329 Ag3 N616 97.8(2) . . ?
N616 Ag3 Au2 155.74(18) . . ?
N616 Ag3 Au3 97.98(19) . . ?
N616 Ag3 Au6 98.59(17) . . ?
N616 Ag3 N223 94.5(3) . . ?
Au4 Ag4 Au5 62.321(15) . . ?
Au6 Ag4 Au4 63.040(15) . . ?
Au6 Ag4 Au5 63.012(15) . . ?
N416 Ag4 Au4 93.03(18) . . ?
N416 Ag4 Au5 149.46(17) . . ?
N416 Ag4 Au6 90.53(17) . . ?
N523 Ag4 Au4 92.89(17) . . ?
N523 Ag4 Au5 103.51(18) . . ?
N523 Ag4 Au6 155.60(18) . . ?
N523 Ag4 N416 95.0(3) . . ?
N523 Ag4 N623 104.8(2) . . ?
N623 Ag4 Au4 155.94(17) . . ?
N623 Ag4 Au5 97.20(17) . . ?
N623 Ag4 Au6 97.30(16) . . ?
N623 Ag4 N416 101.3(2) . . ?
C3 N4 Ag1 172.7(9) . . ?
C6 N7 Ag2 170.0(10) . . ?
C101 N102 C103 109.2(7) . . ?
C101 N102 C117 123.6(7) . . ?
C103 N102 C117 127.2(8) . . ?
C101 N109 C108 110.2(7) . . ?
C101 N109 C110 123.9(7) . . ?
C108 N109 C110 125.8(7) . . ?
C111 N116 Ag1 132.5(6) . . ?
C115 N116 Ag1 109.7(6) . . ?
C115 N116 C111 117.1(7) . . ?
C118 N123 Ag2 132.4(7) . . ?
C122 N123 Ag2 110.6(7) . . ?
C122 N123 C118 116.9(8) . . ?
C201 N202 C203 109.7(8) . . ?
C201 N202 C217 125.3(7) . . ?
C203 N202 C217 124.7(8) . . ?
C201 N209 C208 109.4(8) . . ?
C201 N209 C210 124.3(7) . . ?
C208 N209 C210 126.3(8) . . ?
C215 N216 C211 117.5(9) . . ?
C218 N223 Ag3 131.3(6) . . ?
C218 N223 C222 116.8(8) . . ?
C222 N223 Ag3 111.9(6) . . ?
C301 N302 C303 109.5(7) . . ?
C301 N302 C323 125.5(7) . . ?
C303 N302 C323 124.9(7) . . ?
C301 N309 C308 109.8(7) . . ?
C301 N309 C310 123.9(7) . . ?
C308 N309 C310 126.2(7) . . ?
C324 N329 Ag3 129.2(6) . . ?
C328 N329 Ag3 113.4(6) . . ?
C328 N329 C324 117.1(8) . . ?
C401 N402 C403 110.5(7) . . ?
C401 N402 C417 124.2(8) . . ?
C403 N402 C417 125.2(7) . . ?
C401 N409 C408 110.6(7) . . ?
C401 N409 C410 122.8(8) . . ?
C408 N409 C410 125.8(8) . . ?
C411 N416 Ag4 136.4(6) . . ?
C415 N416 Ag4 105.1(6) . . ?
C415 N416 C411 117.3(8) . . ?
C418 N423 Ag2 133.5(7) . . ?
C418 N423 C422 116.4(9) . . ?
C422 N423 Ag2 108.8(7) . . ?
C501 N502 C503 110.0(7) . . ?
C501 N502 C517 124.6(7) . . ?
C503 N502 C517 125.2(7) . . ?
C501 N509 C508 109.9(7) . . ?
C501 N509 C510 125.7(7) . . ?
C508 N509 C510 124.3(7) . . ?
C515 N516 C511 117.2(8) . . ?
C518 N523 Ag4 128.9(6) . . ?
C522 N523 Ag4 113.6(6) . . ?
C522 N523 C518 116.8(8) . . ?
C601 N602 C603 110.7(7) . . ?
C601 N602 C617 124.3(7) . . ?
C603 N602 C617 125.0(7) . . ?
C601 N609 C608 108.6(7) . . ?
C601 N609 C610 124.5(7) . . ?
C608 N609 C610 126.8(8) . . ?
C611 N616 Ag3 133.0(6) . . ?
C615 N616 Ag3 108.5(6) . . ?
C615 N616 C611 116.7(8) . . ?
C618 N623 Ag4 135.9(6) . . ?
C618 N623 C622 117.3(7) . . ?
C622 N623 Ag4 106.8(6) . . ?
Au1 C1 Au2 92.7(3) . . ?
Au1 C1 Au3 88.8(3) . . ?
Au1 C1 Au4 90.1(3) . . ?
Au1 C1 Au5 92.8(3) . . ?
Au1 C1 Au6 177.6(4) . . ?
Au2 C1 Au3 88.1(3) . . ?
Au2 C1 Au4 176.3(4) . . ?
Au2 C1 Au5 93.7(3) . . ?
Au2 C1 Au6 88.2(3) . . ?
Au4 C1 Au3 89.6(3) . . ?
Au4 C1 Au5 88.5(3) . . ?
Au4 C1 Au6 88.8(3) . . ?
Au5 C1 Au3 177.5(4) . . ?
Au6 C1 Au3 89.1(3) . . ?
Au6 C1 Au5 89.3(3) . . ?
N4 C3 C2 177.7(13) . . ?
N7 C6 C5 177.9(16) . . ?
N102 C101 Au1 126.0(6) . . ?
N109 C101 Au1 126.2(6) . . ?
N109 C101 N102 107.3(7) . . ?
N102 C103 C104 131.8(9) . . ?
N102 C103 C108 106.9(8) . . ?
C108 C103 C104 121.3(9) . . ?
C105 C104 C103 115.7(10) . . ?
C106 C105 C104 122.3(10) . . ?
C105 C106 C107 122.6(9) . . ?
C106 C107 C108 115.8(10) . . ?
N109 C108 C103 106.4(8) . . ?
N109 C108 C107 131.2(9) . . ?
C107 C108 C103 122.4(9) . . ?
N109 C110 C111 113.1(7) . . ?
N116 C111 C110 117.4(8) . . ?
N116 C111 C112 121.9(9) . . ?
C112 C111 C110 120.7(9) . . ?
C113 C112 C111 119.5(9) . . ?
C112 C113 C114 119.5(9) . . ?
C115 C114 C113 117.7(9) . . ?
N116 C115 C114 124.3(9) . . ?
N102 C117 C118 114.0(8) . . ?
N123 C118 C117 117.0(8) . . ?
N123 C118 C119 121.5(10) . . ?
C119 C118 C117 121.5(10) . . ?
C118 C119 C120 119.3(11) . . ?
C121 C120 C119 119.2(10) . . ?
C120 C121 C122 119.5(11) . . ?
N123 C122 C121 123.6(11) . . ?
N202 C201 Au2 125.4(7) . . ?
N202 C201 N209 108.0(7) . . ?
N209 C201 Au2 125.7(7) . . ?
N202 C203 C204 131.4(9) . . ?
N202 C203 C208 106.3(8) . . ?
C208 C203 C204 122.2(9) . . ?
C205 C204 C203 115.2(10) . . ?
C204 C205 C206 122.2(9) . . ?
C207 C206 C205 121.6(9) . . ?
C206 C207 C208 117.9(10) . . ?
N209 C208 C203 106.6(8) . . ?
N209 C208 C207 132.7(9) . . ?
C207 C208 C203 120.7(9) . . ?
N209 C210 C211 112.0(7) . . ?
N216 C211 C210 114.9(8) . . ?
N216 C211 C212 122.6(9) . . ?
C212 C211 C210 122.5(8) . . ?
C213 C212 C211 119.3(9) . . ?
C212 C213 C214 118.5(10) . . ?
C215 C214 C213 118.5(9) . . ?
N216 C215 C214 123.4(9) . . ?
N202 C217 C218 115.5(7) . . ?
N223 C218 C217 117.9(8) . . ?
N223 C218 C219 123.2(9) . . ?
C219 C218 C217 118.9(9) . . ?
C220 C219 C218 119.5(9) . . ?
C221 C220 C219 118.3(9) . . ?
C220 C221 C222 118.1(9) . . ?
N223 C222 C221 124.0(9) . . ?
N302 C301 Au3 123.1(6) . . ?
N309 C301 Au3 128.6(6) . . ?
N309 C301 N302 107.8(7) . . ?
N302 C303 C308 106.1(7) . . ?
C304 C303 N302 132.6(9) . . ?
C304 C303 C308 121.3(8) . . ?
C305 C304 C303 117.2(9) . . ?
C304 C305 C306 121.7(9) . . ?
C307 C306 C305 121.5(9) . . ?
C306 C307 C308 116.8(9) . . ?
N309 C308 C303 106.9(7) . . ?
N309 C308 C307 131.7(8) . . ?
C307 C308 C303 121.4(8) . . ?
C311 C310 N309 118.5(10) . . ?
C317 C310 N309 127.3(11) . . ?
N316 C311 C310 111.6(10) . . ?
N316 C311 C312 120.0 . . ?
C312 C311 C310 128.1(10) . . ?
C311 N316 C315 120.0 . . ?
C314 C315 N316 120.0 . . ?
C313 C314 C315 120.0 . . ?
C312 C313 C314 120.0 . . ?
C313 C312 C311 120.0 . . ?
C310 C317 N322 113.5(10) . . ?
C310 C317 C318 126.4(10) . . ?
N322 C317 C318 120.0 . . ?
C321 N322 C317 120.0 . . ?
C320 C321 N322 120.0 . . ?
C321 C320 C319 120.0 . . ?
C320 C319 C318 120.0 . . ?
C319 C318 C317 120.0 . . ?
N302 C323 C324 113.9(8) . . ?
N329 C324 C323 117.8(8) . . ?
N329 C324 C325 121.6(9) . . ?
C325 C324 C323 120.5(9) . . ?
C326 C325 C324 119.2(10) . . ?
C325 C326 C327 119.5(9) . . ?
C328 C327 C326 117.8(10) . . ?
N329 C328 C327 124.8(10) . . ?
N402 C401 Au4 127.9(7) . . ?
N402 C401 N409 106.5(8) . . ?
N409 C401 Au4 125.5(7) . . ?
C404 C403 N402 132.7(9) . . ?
C408 C403 N402 106.0(8) . . ?
C408 C403 C404 121.3(9) . . ?
C405 C404 C403 116.9(10) . . ?
C404 C405 C406 122.0(9) . . ?
C407 C406 C405 121.9(10) . . ?
C406 C407 C408 116.3(10) . . ?
N409 C408 C407 132.1(9) . . ?
C403 C408 N409 106.3(8) . . ?
C403 C408 C407 121.6(9) . . ?
N409 C410 C411 117.4(7) . . ?
N416 C411 C410 120.2(8) . . ?
N416 C411 C412 121.8(10) . . ?
C412 C411 C410 117.7(9) . . ?
C413 C412 C411 120.4(10) . . ?
C412 C413 C414 118.4(10) . . ?
C415 C414 C413 117.8(10) . . ?
N416 C415 C414 124.3(11) . . ?
N402 C417 C418 117.3(8) . . ?
N423 C418 C417 118.2(8) . . ?
N423 C418 C419 123.3(10) . . ?
C419 C418 C417 118.0(9) . . ?
C418 C419 C420 118.7(11) . . ?
C421 C420 C419 118.5(11) . . ?
C420 C421 C422 120.0(11) . . ?
N423 C422 C421 122.9(11) . . ?
N502 C501 Au5 122.6(6) . . ?
N509 C501 Au5 129.4(6) . . ?
N509 C501 N502 106.5(7) . . ?
N502 C503 C504 131.3(9) . . ?
C508 C503 N502 106.9(8) . . ?
C508 C503 C504 121.9(8) . . ?
C505 C504 C503 115.6(9) . . ?
C504 C505 C506 123.2(9) . . ?
C507 C506 C505 120.3(9) . . ?
C508 C507 C506 116.8(9) . . ?
C503 C508 N509 106.7(7) . . ?
C507 C508 N509 131.1(8) . . ?
C507 C508 C503 122.2(8) . . ?
N509 C510 C511 111.6(7) . . ?
N516 C511 C510 115.6(8) . . ?
N516 C511 C512 123.3(8) . . ?
C512 C511 C510 121.1(8) . . ?
C513 C512 C511 117.9(9) . . ?
C514 C513 C512 120.2(10) . . ?
C513 C514 C515 118.1(9) . . ?
N516 C515 C514 123.4(9) . . ?
N502 C517 C518 114.9(7) . . ?
N523 C518 C517 118.2(8) . . ?
N523 C518 C519 123.2(8) . . ?
C519 C518 C517 118.4(8) . . ?
C518 C519 C520 119.4(9) . . ?
C519 C520 C521 118.0(8) . . ?
C522 C521 C520 118.6(9) . . ?
N523 C522 C521 124.0(9) . . ?
N602 C601 Au6 124.2(6) . . ?
N602 C601 N609 107.7(7) . . ?
N609 C601 Au6 127.9(6) . . ?
C604 C603 N602 132.2(9) . . ?
C608 C603 N602 105.1(8) . . ?
C608 C603 C604 122.7(9) . . ?
C605 C604 C603 116.6(10) . . ?
C604 C605 C606 121.9(10) . . ?
C607 C606 C605 122.4(9) . . ?
C606 C607 C608 115.3(10) . . ?
N609 C608 C607 131.0(9) . . ?
C603 C608 N609 107.8(8) . . ?
C603 C608 C607 121.2(9) . . ?
N609 C610 C611 117.7(7) . . ?
N616 C611 C610 116.7(7) . . ?
C612 C611 N616 122.6(9) . . ?
C612 C611 C610 120.6(9) . . ?
C611 C612 C613 119.7(10) . . ?
C614 C613 C612 119.2(9) . . ?
C613 C614 C615 118.0(10) . . ?
N616 C615 C614 123.6(10) . . ?
N602 C617 C618 112.2(7) . . ?
N623 C618 C617 117.6(8) . . ?
N623 C618 C619 122.9(8) . . ?
C619 C618 C617 119.5(8) . . ?
C618 C619 C620 119.7(9) . . ?
C621 C620 C619 118.0(8) . . ?
C620 C621 C622 119.5(8) . . ?
N623 C622 C621 122.6(9) . . ?
Cl2 C14 Cl1 118(2) . . ?
Cl4 C15 Cl3 121(4) . . ?
Cl6 C16 Cl5 110.3(6) . . ?
C17 Cl7 Cl7 48.2(8) . 2 ?
Cl7 C17 Cl7 83.6(17) 2 . ?
Cl7 C17 Cl8 138.2(8) . . ?
Cl7 C17 Cl8 138.2(8) 2 . ?
Cl9 C18 Cl9 118(2) . 2 ?
F12 B1 F11 106.1(16) . . ?
F13 B1 F11 105.5(15) . . ?
F13 B1 F12 106.2(15) . . ?
F14 B1 F11 111.6(15) . . ?
F14 B1 F12 111.2(16) . . ?
F14 B1 F13 115.6(17) . . ?
F21 B2 F23 109.1(9) . . ?
F22 B2 F21 110.4(9) . . ?
F22 B2 F23 108.9(9) . . ?
F22 B2 F24 110.1(9) . . ?
F24 B2 F21 109.9(9) . . ?
F24 B2 F23 108.4(9) . . ?
F31 B3 F32 109.6(8) . . ?
F31 B3 F33 109.8(10) . . ?
F33 B3 F32 108.0(9) . . ?
F34 B3 F31 111.4(9) . . ?
F34 B3 F32 109.0(10) . . ?
F34 B3 F33 108.9(9) . . ?
F41 B4 F42 108.2(10) . . ?
F41 B4 F44 111.2(12) . . ?
F43 B4 F41 112.0(11) . . ?
F43 B4 F42 110.1(11) . . ?
F43 B4 F44 106.9(10) . . ?
F44 B4 F42 108.4(12) . . ?
F51 B5 F52 102.0(11) . . ?
F53 B5 F51 113.1(14) . . ?
F53 B5 F52 98.6(14) . . ?
F54 B5 F51 116.0(14) . . ?
F54 B5 F52 105.5(12) . . ?
F54 B5 F53 118.2(15) . . ?
F61 B6 F62 106(2) . . ?
F63 B6 F61 109(3) . . ?
F63 B6 F62 107(2) . . ?
F64 B6 F61 111(3) . . ?
F64 B6 F62 114(3) . . ?
F64 B6 F63 110(2) . . ?
F71 B7 F73 109.6(9) . . ?
F71 B7 F74 108.7(8) . . ?
F72 B7 F71 109.9(9) . . ?
F72 B7 F73 108.9(9) . . ?
F72 B7 F74 109.8(9) . . ?
F73 B7 F74 109.9(9) . . ?
N10 C9 C8 172(2) . . ?
N13 C12 C11 178(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.115
_oxdiff_exptl_absorpt_empirical_full_min 0.491
_exptl_crystal_preparation       Luminescent
