#------------------------------------------------------------------------------
#$Date: 2025-08-16 01:17:14 +0300 (Sat, 16 Aug 2025) $
#$Revision: 301756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/54/1575463.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_1575463
_journal_paper_doi               10.1039/D5SC04287A
_chemical_formula_moiety         'C60 H85 Au2 N5 Si2, 4(C6 D6)'
_chemical_formula_sum            'C84 H85 Au2 D24 N5 Si2'
_chemical_formula_weight         1663.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-02 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.237(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4582(17)
_cell_length_b                   13.7319(8)
_cell_length_c                   25.7140(19)
_cell_measurement_reflns_used    30352
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.18
_cell_volume                     7611.2(9)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
 488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.308
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+40.5703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8262
_reflns_number_total             10128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04287a2.cif
_cod_data_source_block           xfjdaucu25-04-14
_cod_database_code               1575463
__shelx_shelxl_version_number    2019/2
_audit_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter
;
;
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C00L \\sim N2-C14
 with sigma of 0.02
 C00L-C013 \\sim C14-C16
 with sigma of 0.02
 C00L-C016 \\sim C14-C15
 with sigma of 0.02
 C00L-C017 \\sim C14-C17
 with sigma of 0.02
 N2-C013 \\sim N2-C16
 with sigma of 0.04
 N2-C016 \\sim N2-C15
 with sigma of 0.04
 N2-C017 \\sim N2-C17
 with sigma of 0.04
 C013-C016 \\sim C16-C15
 with sigma of 0.04
 C013-C017 \\sim C16-C17
 with sigma of 0.04
 C016-C017 \\sim C15-C17
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C00L \\sim C013 \\sim C14 \\sim C15 \\sim C16 \\sim C016 \\sim C017 \\sim C17:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C00L)=Sof(C013)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C016)=Sof(H01D)=
 Sof(H01E)=Sof(H01F)=Sof(C017)=Sof(H01G)=Sof(H01H)=Sof(H01I)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C30(H30),
 C31(H31), C38(D38), C39(D39), C40(D40), C41(D41), C42(D42), C43(D43), C32(D32),
  C33(D33), C34(D34), C35(D35), C36(D36), C37(D37)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C013(H01A,H01B,H01C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I),
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Au Au 0.42167(2) 0.46659(2) 0.70764(2) 0.01898(5) Uani 1 1 d . . . . .
Si Si 0.45814(4) 0.61598(7) 0.69335(4) 0.01044(18) Uani 1 1 d . . . . .
N1 N 0.500000 0.6942(3) 0.750000 0.0119(8) Uani 1 2 d S T P . .
N2 N 0.40050(15) 0.6805(2) 0.63324(13) 0.0147(6) Uani 1 1 d D . . . .
N3 N 0.48056(15) 0.6074(2) 0.63106(13) 0.0141(6) Uani 1 1 d . . . . .
C00L C 0.3384(4) 0.7231(7) 0.6201(4) 0.0166(19) Uani 0.643(19) 1 d D U P A 1
C1 C 0.37877(19) 0.3349(3) 0.70677(16) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.32481(19) 0.3273(3) 0.71765(17) 0.0221(8) Uani 1 1 d . . . . .
C3 C 0.29481(19) 0.2377(3) 0.71325(19) 0.0256(9) Uani 1 1 d . . . . .
H3 H 0.258878 0.234573 0.721657 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3156(2) 0.1542(3) 0.69720(18) 0.0253(9) Uani 1 1 d . . . . .
C5 C 0.3688(2) 0.1610(3) 0.68558(17) 0.0226(8) Uani 1 1 d . . . . .
H5 H 0.384265 0.104274 0.674376 0.027 Uiso 1 1 calc R U . . .
C6 C 0.39982(19) 0.2492(3) 0.69007(16) 0.0179(7) Uani 1 1 d . . . . .
C7 C 0.2953(2) 0.4147(4) 0.7328(2) 0.0350(11) Uani 1 1 d . . . . .
H7A H 0.250232 0.411999 0.712002 0.053 Uiso 1 1 calc R U . . .
H7B H 0.311443 0.474504 0.722795 0.053 Uiso 1 1 calc R U . . .
H7C H 0.305198 0.414376 0.773602 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2833(3) 0.0574(4) 0.6915(2) 0.0370(12) Uani 1 1 d . . . . .
H8A H 0.279066 0.026488 0.655823 0.055 Uiso 1 1 calc R U . . .
H8B H 0.242101 0.067549 0.691836 0.055 Uiso 1 1 calc R U . . .
H8C H 0.307778 0.015181 0.723232 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4557(2) 0.2513(3) 0.6744(2) 0.0284(10) Uani 1 1 d . . . . .
H9A H 0.444326 0.282613 0.637374 0.043 Uiso 1 1 calc R U . . .
H9B H 0.469577 0.184512 0.672554 0.043 Uiso 1 1 calc R U . . .
H9C H 0.489328 0.288016 0.702987 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5260(2) 0.5510(3) 0.61535(17) 0.0201(8) Uani 1 1 d . . . . .
C11 C 0.5091(3) 0.4441(4) 0.6089(3) 0.0516(18) Uani 1 1 d . . . . .
H11A H 0.467298 0.436134 0.579407 0.077 Uiso 1 1 calc R U . . .
H11B H 0.509962 0.418854 0.644854 0.077 Uiso 1 1 calc R U . . .
H11C H 0.538896 0.408175 0.598237 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5308(2) 0.5899(3) 0.56187(18) 0.0249(9) Uani 1 1 d . . . . .
H12A H 0.565728 0.558709 0.556665 0.037 Uiso 1 1 calc R U . . .
H12B H 0.537387 0.660517 0.565254 0.037 Uiso 1 1 calc R U . . .
H12C H 0.492288 0.575698 0.529213 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5897(2) 0.5634(5) 0.6634(2) 0.0453(15) Uani 1 1 d . . . . .
H13A H 0.587955 0.541660 0.699031 0.068 Uiso 1 1 calc R U . . .
H13B H 0.601818 0.632138 0.666555 0.068 Uiso 1 1 calc R U . . .
H13C H 0.620320 0.524291 0.655442 0.068 Uiso 1 1 calc R U . . .
C013 C 0.3358(3) 0.7424(8) 0.6772(3) 0.0214(18) Uani 0.643(19) 1 d D U P A 1
H01A H 0.344900 0.682124 0.699367 0.032 Uiso 0.643(19) 1 calc R U P A 1
H01B H 0.294236 0.765426 0.671609 0.032 Uiso 0.643(19) 1 calc R U P A 1
H01C H 0.366506 0.792117 0.697395 0.032 Uiso 0.643(19) 1 calc R U P A 1
C14 C 0.3370(6) 0.7172(12) 0.6220(7) 0.019(3) Uani 0.357(19) 1 d D U P A 2
C15 C 0.3414(7) 0.8267(10) 0.6132(10) 0.032(4) Uani 0.357(19) 1 d D U P A 2
H15A H 0.375351 0.854427 0.645916 0.048 Uiso 0.357(19) 1 calc R U P A 2
H15B H 0.302243 0.858006 0.608933 0.048 Uiso 0.357(19) 1 calc R U P A 2
H15C H 0.349283 0.837755 0.578944 0.048 Uiso 0.357(19) 1 calc R U P A 2
C16 C 0.3233(8) 0.6954(17) 0.6739(6) 0.031(3) Uani 0.357(19) 1 d D U P A 2
H16A H 0.315138 0.625582 0.675140 0.046 Uiso 0.357(19) 1 calc R U P A 2
H16B H 0.286841 0.732537 0.671905 0.046 Uiso 0.357(19) 1 calc R U P A 2
H16C H 0.359103 0.713829 0.708117 0.046 Uiso 0.357(19) 1 calc R U P A 2
C016 C 0.3298(5) 0.8178(7) 0.5868(5) 0.031(2) Uani 0.643(19) 1 d D U P A 1
H01D H 0.361321 0.865023 0.609104 0.046 Uiso 0.643(19) 1 calc R U P A 1
H01E H 0.288425 0.844248 0.578844 0.046 Uiso 0.643(19) 1 calc R U P A 1
H01F H 0.334248 0.804992 0.551084 0.046 Uiso 0.643(19) 1 calc R U P A 1
C017 C 0.2888(4) 0.6489(7) 0.5880(5) 0.026(2) Uani 0.643(19) 1 d D U P A 1
H01G H 0.285149 0.644887 0.548781 0.039 Uiso 0.643(19) 1 calc R U P A 1
H01H H 0.248926 0.669162 0.588500 0.039 Uiso 0.643(19) 1 calc R U P A 1
H01I H 0.300290 0.585029 0.606100 0.039 Uiso 0.643(19) 1 calc R U P A 1
C17 C 0.2842(7) 0.6749(14) 0.5706(6) 0.020(3) Uani 0.357(19) 1 d D U P A 2
H17A H 0.288414 0.696543 0.535945 0.029 Uiso 0.357(19) 1 calc R U P A 2
H17B H 0.244389 0.697317 0.570211 0.029 Uiso 0.357(19) 1 calc R U P A 2
H17C H 0.285896 0.603619 0.572540 0.029 Uiso 0.357(19) 1 calc R U P A 2
C18 C 0.42515(18) 0.6418(3) 0.59822(15) 0.0152(7) Uani 1 1 d . . . . .
C19 C 0.39181(18) 0.6284(3) 0.53612(15) 0.0154(7) Uani 1 1 d . . . . .
C20 C 0.38983(18) 0.7016(3) 0.49827(16) 0.0182(8) Uani 1 1 d . . . . .
H20 H 0.409721 0.762109 0.511890 0.022 Uiso 1 1 calc R U . . .
C21 C 0.35865(19) 0.6863(3) 0.44022(16) 0.0199(8) Uani 1 1 d . . . . .
H21 H 0.357499 0.736146 0.414186 0.024 Uiso 1 1 calc R U . . .
C22 C 0.32915(18) 0.5974(3) 0.42064(17) 0.0210(8) Uani 1 1 d . . . . .
H22 H 0.307607 0.586823 0.381151 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3311(2) 0.5245(3) 0.45848(19) 0.0239(9) Uani 1 1 d . . . . .
H23 H 0.311127 0.464006 0.444935 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3625(2) 0.5398(3) 0.51643(18) 0.0210(8) Uani 1 1 d . . . . .
H24 H 0.363822 0.489823 0.542446 0.025 Uiso 1 1 calc R U . . .
C25 C 0.500000 0.8012(4) 0.750000 0.0130(9) Uani 1 2 d S T P . .
C26 C 0.47490(18) 0.8542(3) 0.78373(17) 0.0184(8) Uani 1 1 d . . . . .
C27 C 0.44946(19) 0.8102(3) 0.82415(19) 0.0224(8) Uani 1 1 d . . . . .
H27 H 0.452327 0.737719 0.822534 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3817(2) 0.8379(4) 0.8106(3) 0.0397(13) Uani 1 1 d . . . . .
H28A H 0.368050 0.807091 0.838098 0.060 Uiso 1 1 calc R U . . .
H28B H 0.355516 0.815485 0.772408 0.060 Uiso 1 1 calc R U . . .
H28C H 0.378273 0.908803 0.812630 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4882(2) 0.8436(3) 0.8846(2) 0.0308(10) Uani 1 1 d . . . . .
H29A H 0.482607 0.913754 0.887742 0.046 Uiso 1 1 calc R U . . .
H29B H 0.532076 0.829683 0.893797 0.046 Uiso 1 1 calc R U . . .
H29C H 0.474690 0.808700 0.911006 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4753(2) 0.9560(3) 0.7819(2) 0.0281(10) Uani 1 1 d . . . . .
H30 H 0.457545 0.991026 0.803666 0.034 Uiso 1 1 calc R U . . .
C31 C 0.500000 1.0076(5) 0.750000 0.0318(15) Uani 1 2 d S T P . .
H31 H 0.500000 1.076823 0.749999 0.038 Uiso 1 2 calc R U P . .
C38 C 0.3514(3) 0.9525(4) 0.3964(3) 0.0447(15) Uani 1 1 d . . . . .
D38 D 0.316087 0.987757 0.395137 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4040(3) 0.9513(3) 0.4455(3) 0.0425(14) Uani 1 1 d . . . . .
D39 D 0.404834 0.985738 0.477809 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4554(3) 0.9001(4) 0.4479(2) 0.0346(11) Uani 1 1 d . . . . .
D40 D 0.491780 0.898716 0.481896 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4537(2) 0.8509(3) 0.40044(19) 0.0275(9) Uani 1 1 d . . . . .
D41 D 0.489011 0.815443 0.401791 0.033 Uiso 1 1 calc R U . . .
C42 C 0.4006(2) 0.8528(3) 0.3508(2) 0.0289(10) Uani 1 1 d . . . . .
D42 D 0.399763 0.819235 0.318221 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3492(2) 0.9037(4) 0.3490(2) 0.0354(11) Uani 1 1 d . . . . .
D43 D 0.312560 0.904910 0.315315 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2382(3) 0.3706(5) 0.5320(3) 0.0563(17) Uani 1 1 d . . . . .
D32 D 0.277580 0.400822 0.542055 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1913(3) 0.3946(5) 0.4819(3) 0.0506(15) Uani 1 1 d . . . . .
D33 D 0.197936 0.440659 0.457293 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1351(3) 0.3521(5) 0.4676(2) 0.0458(14) Uani 1 1 d . . . . .
D34 D 0.102049 0.368566 0.432961 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1258(2) 0.2856(5) 0.5029(3) 0.0462(14) Uani 1 1 d . . . . .
D35 D 0.086379 0.255414 0.492357 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1728(3) 0.2618(4) 0.5536(2) 0.0401(12) Uani 1 1 d . . . . .
D36 D 0.165777 0.216518 0.578391 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2301(3) 0.3042(4) 0.5680(2) 0.0467(14) Uani 1 1 d . . . . .
D37 D 0.263481 0.287564 0.602504 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
8 -3 0 0.0600
-3 1 0 0.0490
4 -1 -6 0.1680
-1 0 2 0.1470
1 1 0 0.0170
-5 -6 0 0.0590
1 -1 6 0.1370
-3 1 2 0.0930
-1 1 -5 0.1590
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
Si Au Au 74.42(2) . 2_656 ?
C1 Au Au 113.54(11) . 2_656 ?
C1 Au Si 170.56(11) . . ?
Au Si Si 89.21(3) . 2_656 ?
N1 Si Au 122.04(10) . . ?
N1 Si Si 37.51(11) . 2_656 ?
N1 Si N2 112.79(15) . . ?
N1 Si N3 119.41(12) . . ?
N1 Si C18 129.26(14) . . ?
N2 Si Au 111.59(11) . . ?
N2 Si Si 149.31(10) . 2_656 ?
N2 Si N3 70.87(14) . . ?
N2 Si C18 36.43(13) . . ?
N3 Si Au 109.06(11) . . ?
N3 Si Si 124.81(11) . 2_656 ?
N3 Si C18 35.52(13) . . ?
C18 Si Au 108.58(10) . . ?
C18 Si Si 156.53(11) . 2_656 ?
Si N1 Si 105.0(2) 2_656 . ?
C25 N1 Si 127.51(11) . 2_656 ?
C25 N1 Si 127.51(11) . . ?
C00L N2 Si 135.8(4) . . ?
C14 N2 Si 132.6(7) . . ?
C18 N2 Si 90.3(2) . . ?
C18 N2 C00L 130.0(5) . . ?
C18 N2 C14 131.3(7) . . ?
C10 N3 Si 137.1(3) . . ?
C18 N3 Si 89.2(2) . . ?
C18 N3 C10 129.5(3) . . ?
N2 C00L C013 105.1(6) . . ?
N2 C00L C016 111.4(7) . . ?
N2 C00L C017 109.5(7) . . ?
C013 C00L C016 110.3(7) . . ?
C013 C00L C017 109.1(7) . . ?
C017 C00L C016 111.3(8) . . ?
C2 C1 Au 122.4(3) . . ?
C2 C1 C6 116.9(4) . . ?
C6 C1 Au 120.5(3) . . ?
C1 C2 C7 122.2(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 C7 116.9(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C8 122.7(4) . . ?
C5 C4 C8 119.7(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C9 120.7(4) . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 C9 118.1(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.3(3) . . ?
N3 C10 C12 112.1(3) . . ?
N3 C10 C13 107.3(3) . . ?
C11 C10 C12 110.6(4) . . ?
C11 C10 C13 109.2(5) . . ?
C12 C10 C13 107.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C00L C013 H01A 109.5 . . ?
C00L C013 H01B 109.5 . . ?
C00L C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
N2 C14 C15 104.0(11) . . ?
N2 C14 C16 107.7(11) . . ?
N2 C14 C17 116.6(12) . . ?
C16 C14 C15 112.0(14) . . ?
C16 C14 C17 107.7(12) . . ?
C17 C14 C15 108.9(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00L C016 H01D 109.5 . . ?
C00L C016 H01E 109.5 . . ?
C00L C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00L C017 H01G 109.5 . . ?
C00L C017 H01H 109.5 . . ?
C00L C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 Si 53.32(18) . . ?
N2 C18 C19 125.5(3) . . ?
N3 C18 Si 55.25(18) . . ?
N3 C18 N2 106.5(3) . . ?
N3 C18 C19 127.4(3) . . ?
C19 C18 Si 160.7(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 C24 120.2(4) . . ?
C24 C19 C18 118.3(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 N1 120.7(2) . . ?
C26 C25 N1 120.7(2) 2_656 . ?
C26 C25 C26 118.6(5) . 2_656 ?
C25 C26 C27 125.7(4) . . ?
C30 C26 C25 118.7(4) . . ?
C30 C26 C27 115.6(4) . . ?
C26 C27 H27 108.5 . . ?
C26 C27 C28 113.5(4) . . ?
C26 C27 C29 110.0(4) . . ?
C28 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C29 C27 C28 107.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 118.4 . . ?
C31 C30 C26 123.1(4) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C30 117.8(6) 2_656 . ?
C30 C31 H31 121.1 2_656 . ?
C30 C31 H31 121.1 . . ?
C39 C38 D38 119.5 . . ?
C43 C38 D38 119.5 . . ?
C43 C38 C39 121.1(5) . . ?
C38 C39 D39 120.0 . . ?
C38 C39 C40 120.1(5) . . ?
C40 C39 D39 120.0 . . ?
C39 C40 D40 120.4 . . ?
C39 C40 C41 119.3(5) . . ?
C41 C40 D40 120.4 . . ?
C40 C41 D41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 D41 119.8 . . ?
C41 C42 D42 120.1 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 D42 120.1 . . ?
C38 C43 C42 119.4(5) . . ?
C38 C43 D43 120.3 . . ?
C42 C43 D43 120.3 . . ?
C33 C32 D32 119.2 . . ?
C33 C32 C37 121.7(6) . . ?
C37 C32 D32 119.2 . . ?
C32 C33 D33 120.4 . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 D33 120.4 . . ?
C33 C34 D34 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C35 C34 D34 119.9 . . ?
C34 C35 D35 119.6 . . ?
C34 C35 C36 120.7(5) . . ?
C36 C35 D35 119.6 . . ?
C35 C36 D36 120.4 . . ?
C35 C36 C37 119.3(5) . . ?
C37 C36 D36 120.4 . . ?
C32 C37 C36 118.9(5) . . ?
C32 C37 D37 120.6 . . ?
C36 C37 D37 120.6 . . ?
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
Au Au 3.4545(4) 2_656 ?
Au Si 2.3072(10) . ?
Au C1 2.066(4) . ?
Si Si 2.7981(19) 2_656 ?
Si N1 1.764(3) . ?
Si N2 1.831(3) . ?
Si N3 1.876(3) . ?
Si C18 2.284(4) . ?
N1 C25 1.470(6) . ?
N2 C00L 1.479(8) . ?
N2 C14 1.488(13) . ?
N2 C18 1.356(5) . ?
N3 C10 1.497(5) . ?
N3 C18 1.327(5) . ?
C00L C013 1.516(9) . ?
C00L C016 1.526(10) . ?
C00L C017 1.522(9) . ?
C1 C2 1.404(6) . ?
C1 C6 1.407(5) . ?
C2 C3 1.400(6) . ?
C2 C7 1.512(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 C5 1.397(6) . ?
C4 C8 1.508(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C6 C9 1.517(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.512(6) . ?
C10 C12 1.520(5) . ?
C10 C13 1.527(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C14 C15 1.529(15) . ?
C14 C16 1.521(14) . ?
C14 C17 1.526(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.487(5) . ?
C19 C20 1.387(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(5) . ?
C25 C26 1.425(5) 2_656 ?
C26 C27 1.513(6) . ?
C26 C30 1.398(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.535(6) . ?
C27 C29 1.529(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.374(6) . ?
C31 H31 0.9500 . ?
C38 D38 0.9500 . ?
C38 C39 1.374(9) . ?
C38 C43 1.373(8) . ?
C39 D39 0.9500 . ?
C39 C40 1.376(8) . ?
C40 D40 0.9500 . ?
C40 C41 1.382(7) . ?
C41 D41 0.9500 . ?
C41 C42 1.387(6) . ?
C42 D42 0.9500 . ?
C42 C43 1.379(7) . ?
C43 D43 0.9500 . ?
C32 D32 0.9500 . ?
C32 C33 1.365(9) . ?
C32 C37 1.367(9) . ?
C33 D33 0.9500 . ?
C33 C34 1.353(8) . ?
C34 D34 0.9500 . ?
C34 C35 1.364(8) . ?
C35 D35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 D36 0.9500 . ?
C36 C37 1.375(8) . ?
C37 D37 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
Au Si N1 Si 32.66(5) . . . 2_656 ?
Au Si N1 C25 -147.34(5) . . . . ?
Au Si N2 C00L 65.5(6) . . . . ?
Au Si N2 C14 61.9(10) . . . . ?
Au Si N2 C18 -92.3(2) . . . . ?
Au Si N3 C10 -61.4(4) . . . . ?
Au Si N3 C18 95.5(2) . . . . ?
Au C1 C2 C3 176.0(3) . . . . ?
Au C1 C2 C7 -2.2(6) . . . . ?
Au C1 C6 C5 -175.6(3) . . . . ?
Au C1 C6 C9 2.1(5) . . . . ?
Si Si N1 C25 180.001(2) 2_656 . . . ?
Si Si N2 C00L -64.2(7) 2_656 . . . ?
Si Si N2 C14 -67.7(10) 2_656 . . . ?
Si Si N2 C18 138.0(2) 2_656 . . . ?
Si Si N3 C10 41.4(4) 2_656 . . . ?
Si Si N3 C18 -161.62(18) 2_656 . . . ?
Si N1 C25 C26 113.64(18) 2_656 . . 2_656 ?
Si N1 C25 C26 113.64(18) . . . . ?
Si N1 C25 C26 -66.36(18) 2_656 . . . ?
Si N1 C25 C26 -66.36(18) . . . 2_656 ?
Si N2 C00L C013 22.9(10) . . . . ?
Si N2 C00L C016 142.4(7) . . . . ?
Si N2 C00L C017 -94.1(9) . . . . ?
Si N2 C14 C15 120.9(11) . . . . ?
Si N2 C14 C16 2.0(17) . . . . ?
Si N2 C14 C17 -119.2(13) . . . . ?
Si N2 C18 N3 -15.7(3) . . . . ?
Si N2 C18 C19 156.1(3) . . . . ?
Si N3 C10 C11 67.0(6) . . . . ?
Si N3 C10 C12 -169.3(3) . . . . ?
Si N3 C10 C13 -51.9(5) . . . . ?
Si N3 C18 N2 15.3(3) . . . . ?
Si N3 C18 C19 -156.2(4) . . . . ?
Si C18 C19 C20 167.3(7) . . . . ?
Si C18 C19 C24 -13.0(10) . . . . ?
N1 Si N2 C00L -76.3(6) . . . . ?
N1 Si N2 C14 -79.8(10) . . . . ?
N1 Si N2 C18 125.9(2) . . . . ?
N1 Si N3 C10 85.6(4) . . . . ?
N1 Si N3 C18 -117.4(2) . . . . ?
N1 C25 C26 C27 3.3(4) . . . . ?
N1 C25 C26 C30 -179.3(3) . . . . ?
N2 Si N1 Si 169.87(12) . . . 2_656 ?
N2 Si N1 C25 -10.13(12) . . . . ?
N2 Si N3 C10 -168.4(4) . . . . ?
N2 Si N3 C18 -11.5(2) . . . . ?
N2 C18 C19 C20 87.9(5) . . . . ?
N2 C18 C19 C24 -92.4(5) . . . . ?
N3 Si N1 Si -109.99(14) . . . 2_656 ?
N3 Si N1 C25 70.01(14) . . . . ?
N3 Si N2 C00L 169.0(6) . . . . ?
N3 Si N2 C14 165.5(10) . . . . ?
N3 Si N2 C18 11.2(2) . . . . ?
N3 C18 C19 C20 -102.0(5) . . . . ?
N3 C18 C19 C24 77.7(5) . . . . ?
C00L N2 C18 Si -159.9(6) . . . . ?
C00L N2 C18 N3 -175.6(6) . . . . ?
C00L N2 C18 C19 -3.8(8) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
C2 C1 C6 C9 176.7(4) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C8 -179.2(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C9 -177.5(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C1 C2 C7 -176.7(4) . . . . ?
C7 C2 C3 C4 177.0(4) . . . . ?
C8 C4 C5 C6 179.7(4) . . . . ?
C10 N3 C18 Si 159.8(4) . . . . ?
C10 N3 C18 N2 175.1(3) . . . . ?
C10 N3 C18 C19 3.5(6) . . . . ?
C14 N2 C18 Si -154.8(10) . . . . ?
C14 N2 C18 N3 -170.5(9) . . . . ?
C14 N2 C18 C19 1.2(11) . . . . ?
C18 Si N1 Si -151.74(15) . . . 2_656 ?
C18 Si N1 C25 28.26(15) . . . . ?
C18 Si N2 C00L 157.8(7) . . . . ?
C18 Si N2 C14 154.3(10) . . . . ?
C18 Si N3 C10 -156.9(5) . . . . ?
C18 N2 C00L C013 173.4(6) . . . . ?
C18 N2 C00L C016 -67.2(9) . . . . ?
C18 N2 C00L C017 56.3(10) . . . . ?
C18 N2 C14 C15 -94.4(14) . . . . ?
C18 N2 C14 C16 146.6(11) . . . . ?
C18 N2 C14 C17 25.5(19) . . . . ?
C18 N3 C10 C11 -82.5(5) . . . . ?
C18 N3 C10 C12 41.2(6) . . . . ?
C18 N3 C10 C13 158.6(4) . . . . ?
C18 C19 C20 C21 179.4(4) . . . . ?
C18 C19 C24 C23 -179.6(4) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C24 C19 C20 C21 -0.3(6) . . . . ?
C25 C26 C27 C28 -122.0(4) . . . . ?
C25 C26 C27 C29 117.3(4) . . . . ?
C25 C26 C30 C31 -1.6(6) . . . . ?
C26 C25 C26 C27 -176.7(4) 2_656 . . . ?
C26 C25 C26 C30 0.7(3) 2_656 . . . ?
C26 C30 C31 C30 0.8(3) . . . 2_656 ?
C27 C26 C30 C31 176.1(3) . . . . ?
C30 C26 C27 C28 60.5(5) . . . . ?
C30 C26 C27 C29 -60.2(5) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C39 C38 C43 C42 -0.2(7) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C38 0.6(7) . . . . ?
C43 C38 C39 C40 -0.3(7) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C33 C32 C37 C36 -1.0(11) . . . . ?
C33 C34 C35 C36 0.9(10) . . . . ?
C34 C35 C36 C37 -1.4(9) . . . . ?
C35 C36 C37 C32 1.4(9) . . . . ?
C37 C32 C33 C34 0.4(11) . . . . ?
