#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:02:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303719 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719678.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_7719678
loop_
_publ_author_name
'Szydełko, Kinga'
'Koniarz, Sebastian'
'Białek, Michał J'
'Chmielewski, Piotr J.'
_publ_section_title
;
 Imidazo[1,5]carbachlorin as a hybrid ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16461
_journal_page_last               16474
_journal_paper_doi               10.1039/d4dt03034f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C50 H36 Ag0.94 Au0.9 Cl0.84 N5, 0.5[C6H14], 1[CH2Cl2]'
_chemical_formula_sum            'C54 H45 Ag0.94 Au0.9 Cl2.84 N5'
_chemical_formula_weight         1143.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7667(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4860(2)
_cell_length_b                   9.15880(12)
_cell_length_c                   30.2897(4)
_cell_measurement_reflns_used    31615
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5400
_cell_measurement_theta_min      2.8940
_cell_volume                     4568.17(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  94.00   0.50    0.05    --   80.75  23.00 122.26   50
  2  ω     88.00 117.00   0.50    0.05    --   80.75  31.00 121.12   58
  3  ω     86.00 122.00   0.50    0.05    --   80.75  24.00   9.95   72
  4  ω     60.00  99.00   0.50    0.05    --   80.75  20.00 -18.17   78
  5  ω     88.00 118.00   0.50    0.05    --   80.75  31.00 -29.20   60
  6  ω     81.00 124.00   0.50    0.05    --   80.75  20.00 -45.40   86
  7  ω     66.00  96.00   0.50    0.05    --   80.75  22.00 -88.46   60
  8  ω    101.00 126.00   0.50    0.05    --   80.75  22.00-148.33   50
  9  ω     47.00  74.00   0.50    0.05    --   80.75   8.00-136.03   54
 10  ω     83.00 115.00   0.50    0.05    --   80.75   8.00-136.03   64
 11  ω     78.00 116.00   0.50    0.05    --   80.75  19.00 -59.94   76
 12  ω     47.00  96.00   0.50    0.05    --   80.75   4.00 -39.99   98
 13  ω     45.00  77.00   0.50    0.05    --   80.75   4.00  52.38   64
 14  ω     60.00 116.00   0.50    0.05    --   80.75   4.00  87.01  112
 15  ω     62.00  95.00   0.50    0.05    --   80.75  19.00  95.63   66
 16  ω     71.00 126.00   0.50    0.05    --   80.75  14.00 124.01  110
 17  ω     82.00 111.00   0.50    0.05    --   80.75  -2.00 159.97   58
 18  ω     44.00  70.00   0.50    0.05    --   80.75 -60.00 107.65   52
 19  ω     40.00  65.00   0.50    0.05    --   80.75 -63.00  -7.06   50
 20  ω     39.00  68.00   0.50    0.05    --   80.75 -58.00-149.23   58
 21  ω     24.00  69.00   0.50    0.05    --   61.86 -95.00  30.00   90
 22  ω     55.00  94.00   0.50    0.05    --   80.75-105.00 -28.87   78
 23  ω     42.00  67.00   0.50    0.05    --   80.75-106.00 -31.45   50
 24  ω     25.00  57.00   0.50    0.05    --   61.86 -95.00-120.00   64
 25  ω     28.00  60.00   0.50    0.05    --   61.86 -95.00 -30.00   64
 26  ω     25.00  62.00   0.50    0.05    --   61.86 -95.00 -60.00   74
 27  ω     27.00  53.00   0.50    0.05    --   61.86 -95.00-150.00   52
 28  ω     59.00  85.00   0.50    0.05    --   80.75 -97.00  21.42   52
 29  ω     25.00  51.00   0.50    0.05    --   61.86 -95.00  60.00   52
 30  ω     36.00  63.00   0.50    0.05    --   75.43-126.00 120.00   54
 31  ω     43.00  68.00   0.50    0.05    --   80.75 -97.00 111.48   50
 32  ω     29.00  55.00   0.50    0.05    --   61.86 -95.00 150.00   52
 33  ω    -83.00 -58.00   0.50    0.05    --  -79.25  88.00 154.02   50
 34  ω   -118.00 -92.00   0.50    0.05    --  -79.25 146.00 170.86   52
 35  ω    -76.00 -50.00   0.50    0.05    --  -79.25  88.00  60.49   52
 36  ω    -92.00 -53.00   0.50    0.05    --  -79.25 117.00  19.42   78
 37  ω    -75.00 -50.00   0.50    0.05    --  -79.25 120.00-126.73   50
 38  ω    -62.00 -36.00   0.50    0.05    --  -79.25  56.00-125.53   52
 39  ω    -99.00 -72.00   0.50    0.05    --  -63.14   0.00 -30.00   54
 40  ω    -58.00 -26.00   0.50    0.05    --  -63.14   0.00 -30.00   64
 41  ω   -106.00 -37.00   0.50    0.05    --  -74.78   0.00  90.00  138
 42  ω   -120.00 -43.00   0.50    0.05    --  -74.78 -15.00  30.00  154
 43  ω   -114.00 -89.00   0.50    0.05    --  -79.25 -77.00 -26.21   50
 44  ω   -114.00 -89.00   0.50    0.05    --  -79.25 -62.00-113.66   50
 45  ω   -114.00 -89.00   0.50    0.05    --  -79.25 -77.00-100.60   50
 46  ω   -114.00 -89.00   0.50    0.05    --  -79.25 -77.00 -70.16   50
 47  ω   -115.00 -90.00   0.50    0.05    --  -79.25 -76.00 119.12   50
 48  ω   -117.00 -92.00   0.50    0.05    --  -79.25 -95.00  60.44   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319598000
_diffrn_orient_matrix_UB_12      0.0082726000
_diffrn_orient_matrix_UB_13      0.0468732000
_diffrn_orient_matrix_UB_21      0.0703573000
_diffrn_orient_matrix_UB_22      0.1031545000
_diffrn_orient_matrix_UB_23      0.0141629000
_diffrn_orient_matrix_UB_31      -0.0527343000
_diffrn_orient_matrix_UB_32      0.1326553000
_diffrn_orient_matrix_UB_33      -0.0139331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.751
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.123a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       needle
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.704
_refine_diff_density_min         -2.721
_refine_diff_density_rms         0.129
_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     528
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0623
_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)+(0.0661P)²+28.8470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8491
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03034f2.cif
_cod_data_source_block           agau(i)cl
_cod_depositor_comments
'Adding full bibliography for 7719677--7719681.cif.'
_cod_original_cell_volume        4568.18(10)
_cod_original_formula_sum        'C54 H45 Ag0.94 Au0.90 Cl2.84 N5'
_cod_database_code               7719678
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N O S Ag '
_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.
;
_shelx_estimated_absorpt_t_max   0.724
_shelx_estimated_absorpt_t_min   0.071
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au10, Ag1}
{C2A, N2}
{C3A, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(Au10) = Uanis(Ag1)
Uanis(C2A) = Uanis(N2)
Uanis(N2) = Uanis(C2A)
Uanis(C3A) = Uanis(N3)
4. Others
 Sof(Ag1)=1-FVAR(1)
 Sof(Au10)=FVAR(1)
 Fixed Sof: Au1(0.84) Cl1(0.84) N2(0.5) N3(0.5) C2A(0.5) C3A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C102(H102), C106(H106), C18(H18), C202(H202), C206(H206),
 C33(H33), C103(H103), C205(H205), C13(H13), C32(H32), C105(H105), C155(H155),
 C203(H203), C17(H17), C12(H12), C56(H56), C153(H153), C156(H156), C152(H152),
 C55(H55), C52(H52), C53(H53)
5.b Idealised Me refined as rotating group:
 C207(H20A,H20B,H20C), C157(H15A,H15B,H15C), C107(H10A,H10B,H10C), C57(H57A,
 H57B,H57C)
;
_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 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.639
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'
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 0.17669(2) -0.09885(4) 0.59932(2) 0.05393(14) Uani 0.84 1 d . . P . .
Ag1 Ag 0.53727(3) 0.27529(5) 0.45746(2) 0.04578(18) Uani 0.940(4) 1 d . . P A 4
Cl1 Cl 0.07217(14) -0.1842(3) 0.63650(8) 0.0711(7) Uani 0.84 1 d . . P . .
N22 N 0.5935(4) 0.3537(6) 0.51423(18) 0.0499(13) Uani 1 1 d . . . . .
N24 N 0.4786(4) 0.2034(7) 0.4011(2) 0.0535(14) Uani 1 1 d . . . . .
N23 N 0.6327(4) 0.3464(7) 0.4221(2) 0.0553(14) Uani 1 1 d . . . . .
C201 C 0.2736(4) 0.0305(8) 0.4194(2) 0.0532(16) Uani 1 1 d . . . . .
N33 N 0.2691(4) -0.0208(8) 0.5664(2) 0.0660(17) Uani 1 1 d . . . . .
N2 N 0.3384(4) 0.0618(7) 0.5112(2) 0.0529(15) Uani 0.5 1 d . . P B 2
C21 C 0.4469(4) 0.1934(8) 0.4924(2) 0.0499(15) Uani 1 1 d . . . . .
C5 C 0.4968(5) 0.2704(8) 0.5693(2) 0.0534(16) Uani 1 1 d . . . . .
N3 N 0.3796(5) 0.1066(8) 0.5500(2) 0.0617(17) Uani 0.5 1 d . . P B 1
C7 C 0.6114(5) 0.4485(8) 0.5841(3) 0.0568(17) Uani 1 1 d . . . . .
H7 H 0.603430 0.469665 0.614253 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3815(4) 0.1184(7) 0.4743(2) 0.0503(15) Uani 1 1 d . . . . .
C4 C 0.4467(4) 0.1930(8) 0.5388(2) 0.0503(15) Uani 1 1 d . . . . .
C20 C 0.3530(4) 0.1007(7) 0.4306(2) 0.0502(15) Uani 1 1 d . . . . .
C6 C 0.5623(4) 0.3520(8) 0.5560(2) 0.0513(16) Uani 1 1 d . . . . .
C9 C 0.6611(4) 0.4433(8) 0.5161(2) 0.0519(16) Uani 1 1 d . . . . .
C8 C 0.6711(5) 0.5031(8) 0.5595(2) 0.0573(17) Uani 1 1 d . . . . .
H8 H 0.712291 0.569535 0.569406 0.069 Uiso 1 1 calc R U . . .
C102 C 0.8486(5) 0.5060(9) 0.5237(3) 0.0623(19) Uani 1 1 d . . . . .
H102 H 0.838676 0.422129 0.541069 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4002(4) 0.1488(8) 0.3964(2) 0.0540(16) Uani 1 1 d . . . . .
C14 C 0.6431(5) 0.3211(9) 0.3776(2) 0.0564(17) Uani 1 1 d . . . . .
C106 C 0.8057(5) 0.6775(8) 0.4676(2) 0.0573(17) Uani 1 1 d . . . . .
H106 H 0.766275 0.711550 0.446072 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3769(5) 0.1383(9) 0.3504(3) 0.0612(18) Uani 1 1 d . . . . .
H18 H 0.325403 0.108343 0.338111 0.073 Uiso 1 1 calc R U . . .
C101 C 0.7900(4) 0.5529(8) 0.4918(3) 0.0557(17) Uani 1 1 d . . . . .
C202 C 0.2681(5) -0.1166(8) 0.4098(3) 0.0617(19) Uani 1 1 d . . . . .
H202 H 0.316083 -0.174105 0.410391 0.074 Uiso 1 1 calc R U . . .
C204 C 0.1217(5) -0.1046(8) 0.3988(3) 0.0585(18) Uani 1 1 d . . . . .
C206 C 0.2011(4) 0.1094(9) 0.4194(3) 0.0603(19) Uani 1 1 d . . . . .
H206 H 0.202333 0.210672 0.426163 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7150(4) 0.4673(8) 0.4819(2) 0.0521(16) Uani 1 1 d . . . . .
C51 C 0.4793(5) 0.2677(8) 0.6170(2) 0.0552(17) Uani 1 1 d . . . . .
C16 C 0.5060(5) 0.2210(8) 0.3590(2) 0.0548(17) Uani 1 1 d . . . . .
C33 C 0.3357(5) 0.0525(9) 0.5835(3) 0.0624(19) Uani 1 1 d . . . . .
H33 H 0.349415 0.064156 0.614127 0.075 Uiso 1 1 calc R U . B 1
C103 C 0.9212(5) 0.5818(9) 0.5300(3) 0.064(2) Uani 1 1 d . . . . .
H103 H 0.960303 0.548535 0.551799 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7018(5) 0.4151(8) 0.4389(2) 0.0586(18) Uani 1 1 d . . . . .
C205 C 0.1274(5) 0.0413(9) 0.4096(3) 0.066(2) Uani 1 1 d . . . . .
H205 H 0.078936 0.097286 0.410295 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7227(5) 0.3715(8) 0.3672(3) 0.0587(18) Uani 1 1 d . . . . .
H13 H 0.745691 0.367008 0.339092 0.070 Uiso 1 1 calc R U . . .
C32 C 0.2706(5) -0.0126(8) 0.5203(3) 0.0603(18) Uani 1 1 d . . . . .
H32 H 0.231529 -0.051873 0.499503 0.072 Uiso 1 1 calc R U . B 1
C105 C 0.8791(5) 0.7538(8) 0.4744(3) 0.0559(17) Uani 1 1 d . . . . .
H105 H 0.888520 0.839683 0.457827 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5832(5) 0.2662(9) 0.3478(3) 0.0607(19) Uani 1 1 d . . . . .
C155 C 0.5910(5) 0.3473(11) 0.2254(3) 0.068(2) Uani 1 1 d . . . . .
H155 H 0.569387 0.417769 0.205090 0.082 Uiso 1 1 calc R U . . .
C203 C 0.1933(5) -0.1825(9) 0.3992(3) 0.0626(19) Uani 1 1 d . . . . .
H203 H 0.191733 -0.283551 0.392100 0.075 Uiso 1 1 calc R U . . .
C104 C 0.9382(5) 0.7047(8) 0.5054(3) 0.0586(18) Uani 1 1 d . . . . .
C17 C 0.4417(5) 0.1790(9) 0.3275(3) 0.0633(19) Uani 1 1 d . . . . .
H17 H 0.444420 0.179710 0.296242 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7589(5) 0.4262(8) 0.4045(3) 0.0600(18) Uani 1 1 d . . . . .
H12 H 0.812338 0.464914 0.407600 0.072 Uiso 1 1 calc R U . . .
C56 C 0.4079(5) 0.3274(10) 0.6316(2) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.371213 0.375027 0.611196 0.078 Uiso 1 1 calc R U . . .
C153 C 0.6725(6) 0.1394(11) 0.2418(3) 0.075(2) Uani 1 1 d . . . . .
H153 H 0.707788 0.064691 0.232463 0.089 Uiso 1 1 calc R U . . .
C151 C 0.6035(5) 0.2568(9) 0.3002(2) 0.0584(18) Uani 1 1 d . . . . .
C154 C 0.6405(5) 0.2368(11) 0.2104(3) 0.068(2) Uani 1 1 d . . . . .
C156 C 0.5726(6) 0.3565(10) 0.2691(3) 0.070(2) Uani 1 1 d . . . . .
H156 H 0.537978 0.432532 0.278220 0.085 Uiso 1 1 calc R U . . .
C152 C 0.6551(5) 0.1462(11) 0.2859(3) 0.072(2) Uani 1 1 d . . . . .
H152 H 0.677806 0.076889 0.306320 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3898(6) 0.3177(11) 0.6762(3) 0.072(2) Uani 1 1 d . . . . .
H55 H 0.341601 0.362034 0.685695 0.086 Uiso 1 1 calc R U . . .
C207 C 0.0413(5) -0.1759(10) 0.3867(3) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.034669 -0.262419 0.405206 0.107 Uiso 1 1 calc R U . . .
H20B H 0.039789 -0.204961 0.355522 0.107 Uiso 1 1 calc R U . . .
H20C H -0.002726 -0.106737 0.391488 0.107 Uiso 1 1 calc R U . . .
C54 C 0.4396(7) 0.2461(10) 0.7063(3) 0.083(3) Uani 1 1 d . . . . .
C157 C 0.6584(6) 0.2243(12) 0.1622(3) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.656912 0.321584 0.148725 0.126 Uiso 1 1 calc R U . . .
H15B H 0.617560 0.161827 0.147166 0.126 Uiso 1 1 calc R U . . .
H15C H 0.712416 0.181498 0.159497 0.126 Uiso 1 1 calc R U . . .
C107 C 1.0180(5) 0.7866(10) 0.5124(3) 0.071(2) Uani 1 1 d . . . . .
H10A H 1.008763 0.877478 0.528430 0.106 Uiso 1 1 calc R U . . .
H10B H 1.039842 0.809281 0.483631 0.106 Uiso 1 1 calc R U . . .
H10C H 1.056940 0.725727 0.529541 0.106 Uiso 1 1 calc R U . . .
C52 C 0.5305(7) 0.1978(12) 0.6476(3) 0.091(3) Uani 1 1 d . . . . .
H52 H 0.579994 0.157186 0.638498 0.110 Uiso 1 1 calc R U . . .
C57 C 0.4199(9) 0.2316(12) 0.7546(3) 0.106(4) Uani 1 1 d . . . . .
H57A H 0.363338 0.260174 0.758271 0.158 Uiso 1 1 calc R U . . .
H57B H 0.455955 0.295291 0.772684 0.158 Uiso 1 1 calc R U . . .
H57C H 0.427769 0.130085 0.764115 0.158 Uiso 1 1 calc R U . . .
C53 C 0.5104(9) 0.1862(14) 0.6914(3) 0.118(5) Uani 1 1 d . . . . .
H53 H 0.546120 0.135866 0.711762 0.141 Uiso 1 1 calc R U . . .
Au10 Au 0.53727(3) 0.27529(5) 0.45746(2) 0.04578(18) Uani 0.060(4) 1 d . . P A 3
C2A C 0.3384(4) 0.0618(7) 0.5112(2) 0.0529(15) Uani 0.5 1 d . . P B 1
C3A C 0.3796(5) 0.1066(8) 0.5500(2) 0.0617(17) Uani 0.5 1 d . . 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 6 -2 0.2462
0 -6 3 0.2716
-10 0 7 0.0243
0 5 -10 0.2286
2 -1 -19 0.0452
-10 0 -4 0.0267
10 0 4 0.0345
-10 0 9 0.0144
10 0 -9 0.0185
-3 0 -19 0.0490
3 0 19 0.0507
-9 -3 -2 0.1418
-9 -3 -2 0.1285
10 -1 -8 0.0640
0 0 20 0.0460
-4 3 15 0.1584
7 0 14 0.0437
2 5 11 0.2170
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
N33 Au1 Cl1 179.3(2) . . ?
N22 Ag1 N23 90.0(2) . . ?
N24 Ag1 N22 178.0(2) . . ?
N24 Ag1 N23 90.5(2) . . ?
C21 Ag1 N22 90.3(3) . . ?
C21 Ag1 N24 89.3(3) . . ?
C21 Ag1 N23 176.5(3) . . ?
C6 N22 Ag1 126.1(5) . . ?
C6 N22 Au10 126.1(5) . . ?
C9 N22 Ag1 125.0(5) . . ?
C9 N22 C6 107.7(6) . . ?
C9 N22 Au10 125.0(5) . . ?
C19 N24 Ag1 127.3(5) . . ?
C19 N24 Au10 127.3(5) . . ?
C16 N24 Ag1 125.1(5) . . ?
C16 N24 C19 107.0(6) . . ?
C16 N24 Au10 125.1(5) . . ?
C14 N23 Ag1 126.0(5) . . ?
C14 N23 Au10 126.0(5) . . ?
C11 N23 Ag1 126.4(5) . . ?
C11 N23 C14 107.3(6) . . ?
C11 N23 Au10 126.4(5) . . ?
C202 C201 C20 121.3(7) . . ?
C202 C201 C206 117.2(7) . . ?
C206 C201 C20 121.5(7) . . ?
C33 N33 Au1 127.2(5) . . ?
C33 N33 C32 107.5(7) . . ?
C32 N33 Au1 124.7(6) . . ?
C32 N2 C1 141.2(7) . . ?
C32 N2 C3A 110.7(7) . . ?
C3A N2 C1 108.0(6) . . ?
C1 C21 Ag1 124.3(5) . . ?
C1 C21 C4 111.0(6) . . ?
C1 C21 Au10 124.3(5) . . ?
C4 C21 Ag1 124.3(5) . . ?
C4 C21 Au10 124.3(5) . . ?
C4 C5 C51 119.8(7) . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 C51 118.7(7) . . ?
C33 N3 C4 145.9(8) . . ?
C33 N3 C2A 105.4(7) . . ?
C2A N3 C4 108.6(6) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
C8 C7 C6 107.6(7) . . ?
C21 C1 N2 106.0(6) . . ?
C21 C1 C20 131.4(7) . . ?
C21 C1 C2A 106.0(6) . . ?
C20 C1 N2 122.5(7) . . ?
C20 C1 C2A 122.5(7) . . ?
C21 C4 N3 106.3(7) . . ?
C21 C4 C3A 106.3(7) . . ?
C5 C4 C21 128.9(7) . . ?
C5 C4 N3 124.5(7) . . ?
C5 C4 C3A 124.5(7) . . ?
C1 C20 C201 121.3(6) . . ?
C1 C20 C19 119.6(7) . . ?
C19 C20 C201 119.1(7) . . ?
N22 C6 C5 126.7(7) . . ?
N22 C6 C7 107.9(6) . . ?
C5 C6 C7 125.4(7) . . ?
N22 C9 C8 108.8(6) . . ?
N22 C9 C10 126.6(7) . . ?
C10 C9 C8 124.5(7) . . ?
C7 C8 C9 108.1(7) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C103 C102 C101 120.2(7) . . ?
N24 C19 C20 126.0(7) . . ?
N24 C19 C18 109.2(6) . . ?
C20 C19 C18 124.6(7) . . ?
N23 C14 C13 108.3(7) . . ?
N23 C14 C15 124.8(7) . . ?
C15 C14 C13 126.7(7) . . ?
C101 C106 H106 119.6 . . ?
C101 C106 C105 120.8(7) . . ?
C105 C106 H106 119.6 . . ?
C19 C18 H18 126.3 . . ?
C17 C18 C19 107.4(7) . . ?
C17 C18 H18 126.3 . . ?
C102 C101 C10 121.3(7) . . ?
C106 C101 C102 118.5(7) . . ?
C106 C101 C10 120.2(7) . . ?
C201 C202 H202 119.4 . . ?
C201 C202 C203 121.3(7) . . ?
C203 C202 H202 119.4 . . ?
C205 C204 C203 116.9(8) . . ?
C205 C204 C207 121.8(8) . . ?
C203 C204 C207 121.3(7) . . ?
C201 C206 H206 119.7 . . ?
C205 C206 C201 120.6(7) . . ?
C205 C206 H206 119.7 . . ?
C9 C10 C101 118.8(7) . . ?
C11 C10 C9 123.7(7) . . ?
C11 C10 C101 117.5(7) . . ?
C56 C51 C5 120.7(7) . . ?
C52 C51 C5 121.3(7) . . ?
C52 C51 C56 117.9(7) . . ?
N24 C16 C15 126.9(7) . . ?
N24 C16 C17 108.4(7) . . ?
C15 C16 C17 124.6(7) . . ?
N33 C33 N3 109.8(7) . . ?
N33 C33 H33 125.1 . . ?
N33 C33 C3A 109.8(7) . . ?
N3 C33 H33 125.1 . . ?
C102 C103 H103 119.1 . . ?
C104 C103 C102 121.8(8) . . ?
C104 C103 H103 119.1 . . ?
N23 C11 C10 126.2(7) . . ?
N23 C11 C12 108.9(7) . . ?
C10 C11 C12 124.9(8) . . ?
C204 C205 C206 122.4(8) . . ?
C204 C205 H205 118.8 . . ?
C206 C205 H205 118.8 . . ?
C14 C13 H13 126.0 . . ?
C12 C13 C14 108.0(7) . . ?
C12 C13 H13 126.0 . . ?
N33 C32 H32 126.7 . . ?
N2 C32 N33 106.6(7) . . ?
C2A C32 N33 106.6(7) . . ?
C2A C32 H32 126.7 . . ?
C106 C105 H105 119.7 . . ?
C104 C105 C106 120.5(7) . . ?
C104 C105 H105 119.7 . . ?
C14 C15 C151 117.2(7) . . ?
C16 C15 C14 125.1(7) . . ?
C16 C15 C151 117.7(7) . . ?
C154 C155 H155 119.3 . . ?
C156 C155 H155 119.3 . . ?
C156 C155 C154 121.4(8) . . ?
C202 C203 H203 119.2 . . ?
C204 C203 C202 121.6(7) . . ?
C204 C203 H203 119.2 . . ?
C103 C104 C105 118.1(7) . . ?
C103 C104 C107 121.4(8) . . ?
C105 C104 C107 120.4(7) . . ?
C18 C17 C16 108.0(7) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.5(7) . . ?
C13 C12 H12 126.3 . . ?
C51 C56 H56 119.8 . . ?
C51 C56 C55 120.4(8) . . ?
C55 C56 H56 119.8 . . ?
C154 C153 H153 118.5 . . ?
C152 C153 H153 118.5 . . ?
C152 C153 C154 122.9(8) . . ?
C156 C151 C15 121.5(7) . . ?
C156 C151 C152 118.2(7) . . ?
C152 C151 C15 120.3(7) . . ?
C155 C154 C157 121.2(8) . . ?
C153 C154 C155 116.9(8) . . ?
C153 C154 C157 121.9(8) . . ?
C155 C156 C151 121.4(8) . . ?
C155 C156 H156 119.3 . . ?
C151 C156 H156 119.3 . . ?
C153 C152 C151 119.2(9) . . ?
C153 C152 H152 120.4 . . ?
C151 C152 H152 120.4 . . ?
C56 C55 H55 119.2 . . ?
C54 C55 C56 121.7(9) . . ?
C54 C55 H55 119.2 . . ?
C204 C207 H20A 109.5 . . ?
C204 C207 H20B 109.5 . . ?
C204 C207 H20C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C55 C54 C57 122.4(10) . . ?
C55 C54 C53 117.6(8) . . ?
C53 C54 C57 120.0(10) . . ?
C154 C157 H15A 109.5 . . ?
C154 C157 H15B 109.5 . . ?
C154 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C104 C107 H10A 109.5 . . ?
C104 C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(9) . . ?
C53 C52 H52 119.6 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C53 C52 121.5(9) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
N22 Au10 N23 90.0(2) . . ?
N24 Au10 N22 178.0(2) . . ?
N24 Au10 N23 90.5(2) . . ?
C21 Au10 N22 90.3(3) . . ?
C21 Au10 N24 89.3(3) . . ?
C21 Au10 N23 176.5(3) . . ?
N3 C2A C1 108.0(6) . . ?
C32 C2A N3 110.7(7) . . ?
C32 C2A C1 141.2(7) . . ?
N2 C3A C4 108.6(6) . . ?
C33 C3A N2 105.4(7) . . ?
C33 C3A C4 145.9(8) . . ?
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 Cl1 2.244(2) . ?
Au1 N33 1.994(7) . ?
Ag1 N22 2.044(6) . ?
Ag1 N24 2.031(6) . ?
Ag1 N23 2.052(6) . ?
Ag1 C21 2.014(7) . ?
N22 C6 1.388(9) . ?
N22 C9 1.383(9) . ?
N22 Au10 2.044(6) . ?
N24 C19 1.388(9) . ?
N24 C16 1.381(9) . ?
N24 Au10 2.031(6) . ?
N23 C14 1.387(9) . ?
N23 C11 1.377(10) . ?
N23 Au10 2.052(6) . ?
C201 C20 1.483(10) . ?
C201 C202 1.381(10) . ?
C201 C206 1.397(10) . ?
N33 C33 1.368(11) . ?
N33 C32 1.398(10) . ?
N2 C1 1.450(9) . ?
N2 C32 1.349(10) . ?
N2 C3A 1.388(10) . ?
C21 C1 1.371(10) . ?
C21 C4 1.404(10) . ?
C21 Au10 2.014(7) . ?
C5 C4 1.402(10) . ?
C5 C6 1.389(10) . ?
C5 C51 1.487(10) . ?
N3 C4 1.415(10) . ?
N3 C33 1.368(11) . ?
N3 C2A 1.388(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.447(11) . ?
C7 C8 1.358(11) . ?
C1 C20 1.394(10) . ?
C1 C2A 1.450(9) . ?
C4 C3A 1.415(10) . ?
C20 C19 1.396(10) . ?
C9 C8 1.426(10) . ?
C9 C10 1.414(10) . ?
C8 H8 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.400(11) . ?
C102 C103 1.389(12) . ?
C19 C18 1.431(11) . ?
C14 C13 1.441(10) . ?
C14 C15 1.397(11) . ?
C106 H106 0.9500 . ?
C106 C101 1.388(10) . ?
C106 C105 1.404(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.353(11) . ?
C101 C10 1.482(10) . ?
C202 H202 0.9500 . ?
C202 C203 1.395(11) . ?
C204 C205 1.378(11) . ?
C204 C203 1.379(11) . ?
C204 C207 1.507(11) . ?
C206 H206 0.9500 . ?
C206 C205 1.385(11) . ?
C10 C11 1.395(10) . ?
C51 C56 1.388(10) . ?
C51 C52 1.380(11) . ?
C16 C15 1.395(11) . ?
C16 C17 1.444(11) . ?
C33 H33 0.9500 . ?
C33 C3A 1.368(11) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(11) . ?
C11 C12 1.440(10) . ?
C205 H205 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.349(11) . ?
C32 H32 0.9500 . ?
C32 C2A 1.349(10) . ?
C105 H105 0.9500 . ?
C105 C104 1.394(11) . ?
C15 C151 1.499(10) . ?
C155 H155 0.9500 . ?
C155 C154 1.391(12) . ?
C155 C156 1.373(11) . ?
C203 H203 0.9500 . ?
C104 C107 1.520(11) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.400(11) . ?
C153 H153 0.9500 . ?
C153 C154 1.388(13) . ?
C153 C152 1.382(11) . ?
C151 C156 1.391(11) . ?
C151 C152 1.405(11) . ?
C154 C157 1.507(11) . ?
C156 H156 0.9500 . ?
C152 H152 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.365(13) . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C54 C57 1.522(12) . ?
C54 C53 1.384(15) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.389(12) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C53 H53 0.9500 . ?
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 N33 C33 N3 -171.3(5) . . . . ?
Au1 N33 C33 C3A -171.3(5) . . . . ?
Au1 N33 C32 N2 172.8(5) . . . . ?
Au1 N33 C32 C2A 172.8(5) . . . . ?
Ag1 N22 C6 C5 15.2(10) . . . . ?
Ag1 N22 C6 C7 -166.2(5) . . . . ?
Ag1 N22 C9 C8 166.3(5) . . . . ?
Ag1 N22 C9 C10 -17.0(10) . . . . ?
Ag1 N24 C19 C20 -16.1(10) . . . . ?
Ag1 N24 C19 C18 168.5(5) . . . . ?
Ag1 N24 C16 C15 12.2(11) . . . . ?
Ag1 N24 C16 C17 -170.0(5) . . . . ?
Ag1 N23 C14 C13 -172.0(5) . . . . ?
Ag1 N23 C14 C15 12.4(11) . . . . ?
Ag1 N23 C11 C10 -9.6(11) . . . . ?
Ag1 N23 C11 C12 171.0(5) . . . . ?
Ag1 C21 C1 C20 -12.1(11) . . . . ?
Ag1 C21 C4 C5 14.0(11) . . . . ?
N22 C9 C8 C7 1.2(8) . . . . ?
N22 C9 C10 C101 -172.5(6) . . . . ?
N22 C9 C10 C11 7.7(12) . . . . ?
N24 C19 C18 C17 3.0(9) . . . . ?
N24 C16 C15 C14 -9.4(13) . . . . ?
N24 C16 C15 C151 171.2(7) . . . . ?
N24 C16 C17 C18 0.6(9) . . . . ?
N23 C14 C13 C12 -0.3(9) . . . . ?
N23 C14 C15 C16 -4.0(13) . . . . ?
N23 C14 C15 C151 175.4(7) . . . . ?
N23 C11 C12 C13 3.0(9) . . . . ?
C201 C20 C19 N24 -173.4(6) . . . . ?
C201 C20 C19 C18 1.4(11) . . . . ?
C201 C202 C203 C204 -1.3(13) . . . . ?
C201 C206 C205 C204 -1.1(13) . . . . ?
N33 C33 C3A N2 -1.0(9) . . . . ?
N33 C33 C3A C4 175.1(10) . . . . ?
N33 C32 C2A N3 -2.0(8) . . . . ?
N33 C32 C2A C1 -177.6(8) . . . . ?
N2 C1 C20 C201 4.0(10) . . . . ?
N2 C1 C20 C19 -175.5(6) . . . . ?
C21 C1 C20 C201 -171.4(7) . . . . ?
C21 C1 C20 C19 9.1(11) . . . . ?
C21 C1 C2A N3 0.6(8) . . . . ?
C21 C1 C2A C32 176.2(9) . . . . ?
C21 C4 C3A N2 -2.6(8) . . . . ?
C21 C4 C3A C33 -178.6(11) . . . . ?
C5 C4 C3A N2 172.5(6) . . . . ?
C5 C4 C3A C33 -3.5(16) . . . . ?
C5 C51 C56 C55 176.6(8) . . . . ?
C5 C51 C52 C53 -175.0(11) . . . . ?
C1 N2 C32 N33 -177.6(8) . . . . ?
C1 N2 C3A C4 1.3(8) . . . . ?
C1 N2 C3A C33 179.0(6) . . . . ?
C1 C21 C4 C5 -171.8(7) . . . . ?
C1 C21 C4 N3 3.0(8) . . . . ?
C1 C21 C4 C3A 3.0(8) . . . . ?
C1 C20 C19 N24 6.1(11) . . . . ?
C1 C20 C19 C18 -179.1(7) . . . . ?
C4 C21 C1 N2 -2.2(8) . . . . ?
C4 C21 C1 C20 173.7(7) . . . . ?
C4 C21 C1 C2A -2.2(8) . . . . ?
C4 C5 C6 N22 -9.1(11) . . . . ?
C4 C5 C6 C7 172.5(7) . . . . ?
C4 C5 C51 C56 -64.2(10) . . . . ?
C4 C5 C51 C52 111.5(10) . . . . ?
C4 N3 C33 N33 175.1(10) . . . . ?
C4 N3 C2A C1 1.3(8) . . . . ?
C4 N3 C2A C32 -175.8(6) . . . . ?
C20 C201 C202 C203 -179.8(7) . . . . ?
C20 C201 C206 C205 -179.0(7) . . . . ?
C20 C1 C2A N3 -175.9(6) . . . . ?
C20 C1 C2A C32 -0.3(14) . . . . ?
C20 C19 C18 C17 -172.5(7) . . . . ?
C6 N22 C9 C8 -2.0(7) . . . . ?
C6 N22 C9 C10 174.8(7) . . . . ?
C6 C5 C4 C21 -6.7(11) . . . . ?
C6 C5 C4 N3 179.3(7) . . . . ?
C6 C5 C4 C3A 179.3(7) . . . . ?
C6 C5 C51 C56 114.9(9) . . . . ?
C6 C5 C51 C52 -69.4(11) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C9 N22 C6 C5 -176.7(7) . . . . ?
C9 N22 C6 C7 1.9(7) . . . . ?
C9 C10 C11 N23 6.7(12) . . . . ?
C9 C10 C11 C12 -174.0(7) . . . . ?
C8 C7 C6 N22 -1.2(8) . . . . ?
C8 C7 C6 C5 177.5(7) . . . . ?
C8 C9 C10 C101 3.8(11) . . . . ?
C8 C9 C10 C11 -176.1(7) . . . . ?
C102 C101 C10 C9 60.8(10) . . . . ?
C102 C101 C10 C11 -119.3(8) . . . . ?
C102 C103 C104 C105 1.7(12) . . . . ?
C102 C103 C104 C107 -179.7(8) . . . . ?
C19 N24 C16 C15 -176.5(7) . . . . ?
C19 N24 C16 C17 1.3(8) . . . . ?
C19 C18 C17 C16 -2.1(9) . . . . ?
C14 N23 C11 C10 176.3(7) . . . . ?
C14 N23 C11 C12 -3.1(8) . . . . ?
C14 C13 C12 C11 -1.6(9) . . . . ?
C14 C15 C151 C156 -104.2(10) . . . . ?
C14 C15 C151 C152 75.5(11) . . . . ?
C106 C101 C10 C9 -123.0(8) . . . . ?
C106 C101 C10 C11 56.9(9) . . . . ?
C106 C105 C104 C103 -2.1(11) . . . . ?
C106 C105 C104 C107 179.3(7) . . . . ?
C101 C102 C103 C104 0.0(12) . . . . ?
C101 C106 C105 C104 0.9(11) . . . . ?
C101 C10 C11 N23 -173.2(7) . . . . ?
C101 C10 C11 C12 6.1(11) . . . . ?
C202 C201 C20 C1 -94.8(9) . . . . ?
C202 C201 C20 C19 84.8(9) . . . . ?
C202 C201 C206 C205 -0.6(12) . . . . ?
C206 C201 C20 C1 83.6(9) . . . . ?
C206 C201 C20 C19 -96.9(9) . . . . ?
C206 C201 C202 C203 1.8(12) . . . . ?
C10 C9 C8 C7 -175.6(7) . . . . ?
C10 C11 C12 C13 -176.4(7) . . . . ?
C51 C5 C4 C21 172.4(7) . . . . ?
C51 C5 C4 N3 -1.6(10) . . . . ?
C51 C5 C4 C3A -1.6(10) . . . . ?
C51 C5 C6 N22 171.8(6) . . . . ?
C51 C5 C6 C7 -6.6(10) . . . . ?
C51 C56 C55 C54 -2.1(14) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C16 N24 C19 C20 172.8(7) . . . . ?
C16 N24 C19 C18 -2.6(8) . . . . ?
C16 C15 C151 C156 75.2(11) . . . . ?
C16 C15 C151 C152 -105.1(10) . . . . ?
C33 N33 C32 N2 1.3(8) . . . . ?
C33 N33 C32 C2A 1.3(8) . . . . ?
C33 N3 C4 C21 -178.6(11) . . . . ?
C33 N3 C4 C5 -3.5(16) . . . . ?
C33 N3 C2A C1 179.0(6) . . . . ?
C33 N3 C2A C32 1.9(8) . . . . ?
C103 C102 C101 C106 -1.2(11) . . . . ?
C103 C102 C101 C10 175.0(7) . . . . ?
C11 N23 C14 C13 2.1(8) . . . . ?
C11 N23 C14 C15 -173.4(8) . . . . ?
C205 C204 C203 C202 -0.4(12) . . . . ?
C13 C14 C15 C16 -178.7(8) . . . . ?
C13 C14 C15 C151 0.7(12) . . . . ?
C32 N33 C33 N3 -0.2(9) . . . . ?
C32 N33 C33 C3A -0.2(9) . . . . ?
C32 N2 C1 C21 176.2(9) . . . . ?
C32 N2 C1 C20 -0.3(14) . . . . ?
C32 N2 C3A C4 -175.8(6) . . . . ?
C32 N2 C3A C33 1.9(8) . . . . ?
C105 C106 C101 C102 0.8(11) . . . . ?
C105 C106 C101 C10 -175.4(7) . . . . ?
C15 C14 C13 C12 175.2(8) . . . . ?
C15 C16 C17 C18 178.4(8) . . . . ?
C15 C151 C156 C155 -179.7(8) . . . . ?
C15 C151 C152 C153 179.6(8) . . . . ?
C203 C204 C205 C206 1.6(13) . . . . ?
C17 C16 C15 C14 173.2(8) . . . . ?
C17 C16 C15 C151 -6.2(12) . . . . ?
C56 C51 C52 C53 0.8(17) . . . . ?
C56 C55 C54 C57 -178.6(10) . . . . ?
C56 C55 C54 C53 1.7(16) . . . . ?
C154 C155 C156 C151 0.8(15) . . . . ?
C154 C153 C152 C151 -0.5(15) . . . . ?
C156 C155 C154 C153 -1.9(14) . . . . ?
C156 C155 C154 C157 178.0(9) . . . . ?
C156 C151 C152 C153 -0.7(13) . . . . ?
C152 C153 C154 C155 1.8(15) . . . . ?
C152 C153 C154 C157 -178.1(9) . . . . ?
C152 C151 C156 C155 0.6(14) . . . . ?
C55 C54 C53 C52 0(2) . . . . ?
C207 C204 C205 C206 -177.9(8) . . . . ?
C207 C204 C203 C202 179.2(8) . . . . ?
C52 C51 C56 C55 0.8(14) . . . . ?
C57 C54 C53 C52 -179.7(12) . . . . ?
Au10 N22 C6 C5 15.2(10) . . . . ?
Au10 N22 C6 C7 -166.2(5) . . . . ?
Au10 N22 C9 C8 166.3(5) . . . . ?
Au10 N22 C9 C10 -17.0(10) . . . . ?
Au10 N24 C19 C20 -16.1(10) . . . . ?
Au10 N24 C19 C18 168.5(5) . . . . ?
Au10 N24 C16 C15 12.2(11) . . . . ?
Au10 N24 C16 C17 -170.0(5) . . . . ?
Au10 N23 C14 C13 -172.0(5) . . . . ?
Au10 N23 C14 C15 12.4(11) . . . . ?
Au10 N23 C11 C10 -9.6(11) . . . . ?
Au10 N23 C11 C12 171.0(5) . . . . ?
Au10 C21 C1 C20 -12.1(11) . . . . ?
Au10 C21 C4 C5 14.0(11) . . . . ?
C2A N3 C4 C21 -2.6(8) . . . . ?
C2A N3 C4 C5 172.5(6) . . . . ?
C2A N3 C33 N33 -1.0(9) . . . . ?
C2A C1 C20 C201 4.0(10) . . . . ?
C2A C1 C20 C19 -175.5(6) . . . . ?
C3A N2 C1 C21 0.6(8) . . . . ?
C3A N2 C1 C20 -175.9(6) . . . . ?
C3A N2 C32 N33 -2.0(8) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.6524 5.7305 -2.1104 -0.1363 0.7479 0.6497
0.0505 -5.8646 3.1876 0.0993 -0.5563 -0.8251
-10.2356 0.2722 6.5837 0.6380 -0.5988 0.4841
0.1155 5.1598 -9.7588 -0.4184 0.4022 0.8144
2.1977 -0.6261 -19.3098 -0.9805 -0.1834 0.0701
-10.3814 -0.0466 -3.8339 0.1517 -0.7895 0.5947
10.3746 -0.0502 3.8837 -0.1499 0.7797 -0.6079
-9.7164 -0.0523 9.1050 0.7369 -0.5601 0.3786
9.7164 0.0523 -9.1050 -0.7369 0.5601 -0.3786
-2.5295 0.0407 -18.8579 -0.8028 -0.4409 0.4015
2.6556 -0.1602 18.7819 0.7942 0.4363 -0.4230
-9.2209 -2.9057 -1.8577 0.1836 -0.9748 0.1267
-9.4830 -2.6046 -2.1179 0.1823 -0.9659 0.1841
9.6434 -1.4334 -7.9440 -0.6924 0.4181 -0.5880
-0.0465 -0.0139 19.6465 0.9223 0.2735 -0.2731
-4.1268 3.2783 14.8985 0.8574 0.2588 0.4449
7.1073 0.0132 14.0458 0.4313 0.7003 -0.5687
2.3260 4.6708 11.1634 0.4876 0.8036 0.3414
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 -0.100 0.250 460.6 141.7 '1 C6H14,2 CH2Cl2'
2 -0.250 -0.565 0.750 460.6 141.9 '1 C6H14,2 CH2Cl2'
