#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:47:53 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569125
loop_
_publ_author_name
'Lei, Zhen'
'Zhao, Pei'
'Pei, Xiao-Li'
'Ube, Hitoshi'
'Ehara, Masahiro'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Photoluminescence control by atomically precise surface metallization of
 C-centered hexagold(i) clusters using N-heterocyclic carbenes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6207
_journal_page_last               6215
_journal_paper_doi               10.1039/d3sc01976d
_journal_volume                  14
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.484(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2746(8)
_cell_length_b                   33.2019(8)
_cell_length_c                   29.4805(10)
_cell_measurement_reflns_used    17008
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.2380
_cell_measurement_theta_min      2.6790
_cell_volume                     26537.9(14)
_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)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             13568
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.442
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.273
_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_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0970
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15540
_reflns_number_total             25505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01976d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1569121--1569126.cif.'
_cod_database_code               1569125
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
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'
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
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'
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_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_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) . . . . ?
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 ?
