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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_tf050
_database_code_depnum_ccdc_archive 'CCDC 1552980'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_audit_creation_date             2017-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014-7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H67 Li N2 O3 Si'
_chemical_formula_sum            'C42 H67 Li N2 O3 Si'
_chemical_formula_weight         683.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.886(4)
_cell_length_b                   11.516(2)
_cell_length_c                   18.802(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4089.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    103
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22735
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.123
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      103.0
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                5841
_reflns_number_total             7848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C28(H28), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C42(H42A,H42B), C37(H37A,H37B), C35(H35A,H35B), C31(H31A,
 H31B), C38(H38A,H38B), C41(H41A,H41B), C36(H36A,H36B), C34(H34A,H34B),
 C32(H32A,H32B), C39(H39A,H39B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C21(H21), C9(H9), C11(H11), C22(H22)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C17(H17A,
 H17B,H17C), C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.31341(6) 0.73000(8) 0.40897(5) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.52995(16) 0.4652(2) 0.36776(12) 0.0242(6) Uani 1 1 d . . . . .
O1 O 0.54072(14) 0.1979(2) 0.41233(13) 0.0234(6) Uani 1 1 d . . . . .
O3 O 0.40591(14) 0.2973(2) 0.35344(12) 0.0216(6) Uani 1 1 d . . . . .
N2 N 0.42799(16) 0.5146(2) 0.61438(14) 0.0152(6) Uani 1 1 d . . . . .
N1 N 0.46367(17) 0.3837(2) 0.52473(13) 0.0151(6) Uani 1 1 d . . . . .
C30 C 0.5520(2) 0.7870(4) 0.6707(2) 0.0277(9) Uani 1 1 d . . . . .
H30A H 0.5369 0.8671 0.6796 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.6014 0.7867 0.6548 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.5477 0.7417 0.7146 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.5607(2) 0.1609(3) 0.67418(19) 0.0228(8) Uani 1 1 d . . . . .
H10 H 0.5836 0.1075 0.7051 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4280(2) 0.7244(3) 0.63547(16) 0.0167(8) Uani 1 1 d . . . . .
C23 C 0.3915(2) 0.8229(3) 0.65862(18) 0.0202(8) Uani 1 1 d . . . . .
H23 H 0.4157 0.8951 0.6611 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2856(2) 0.7132(3) 0.67561(18) 0.0197(8) Uani 1 1 d . . . . .
H21 H 0.2371 0.7099 0.6889 0.024 Uiso 1 1 calc R . . . .
C9 C 0.5976(2) 0.2533(3) 0.64579(18) 0.0202(8) Uani 1 1 d . . . . .
H9 H 0.6458 0.2642 0.6587 0.024 Uiso 1 1 calc R . . . .
C13 C 0.6088(2) 0.4304(3) 0.56856(18) 0.0195(8) Uani 1 1 d . . . . .
H13 H 0.5753 0.4838 0.5435 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5660(2) 0.3308(3) 0.59866(17) 0.0168(7) Uani 1 1 d . . . . .
C25 C 0.2806(2) 0.4966(3) 0.6522(2) 0.0236(8) Uani 1 1 d . . . . .
H25 H 0.3168 0.4342 0.6460 0.028 Uiso 1 1 calc R . . . .
C6 C 0.2725(3) 0.6664(4) 0.3273(2) 0.0352(11) Uani 1 1 d . . . . .
H6A H 0.3098 0.6431 0.2941 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.2419 0.7244 0.3046 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.2442 0.5983 0.3403 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.3664(2) 0.6189(3) 0.45506(18) 0.0201(8) Uani 1 1 d . . . . .
C40 C 0.2866(3) 0.3418(4) 0.3683(3) 0.0412(12) Uani 1 1 d . . . . .
H40A H 0.2444 0.3640 0.3402 0.049 Uiso 1 1 calc R . . . .
H40B H 0.2826 0.3758 0.4165 0.049 Uiso 1 1 calc R . . . .
C28 C 0.5052(2) 0.7334(3) 0.61329(19) 0.0215(8) Uani 1 1 d . . . . .
H28 H 0.5228 0.6528 0.6044 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6462(2) 0.5008(3) 0.6267(2) 0.0268(9) Uani 1 1 d . . . . .
H15A H 0.6117 0.5237 0.6630 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.6675 0.5704 0.6057 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.6833 0.4532 0.6486 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.3708(2) 0.1872(3) 0.3494(2) 0.0274(9) Uani 1 1 d . . . . .
H42A H 0.3937 0.1303 0.3815 0.033 Uiso 1 1 calc R . . . .
H42B H 0.3725 0.1565 0.3002 0.033 Uiso 1 1 calc R . . . .
C37 C 0.5184(4) 0.6024(4) 0.2777(2) 0.0535(15) Uani 1 1 d . . . . .
H37A H 0.4671 0.6195 0.2769 0.064 Uiso 1 1 calc R . . . .
H37B H 0.5397 0.6271 0.2320 0.064 Uiso 1 1 calc R . . . .
C27 C 0.2416(2) 0.4718(4) 0.7215(2) 0.0282(9) Uani 1 1 d . . . . .
H27A H 0.2747 0.4780 0.7615 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.2217 0.3933 0.7200 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.2033 0.5283 0.7276 0.042 Uiso 1 1 calc GR . . . .
C35 C 0.5590(2) 0.5705(4) 0.39630(19) 0.0304(10) Uani 1 1 d . . . . .
H35A H 0.6090 0.5584 0.4102 0.036 Uiso 1 1 calc R . . . .
H35B H 0.5320 0.5948 0.4389 0.036 Uiso 1 1 calc R . . . .
C20 C 0.3199(2) 0.6119(3) 0.65393(18) 0.0185(7) Uani 1 1 d . . . . .
C31 C 0.5715(2) 0.1774(4) 0.3433(2) 0.0280(9) Uani 1 1 d . . . . .
H31A H 0.6177 0.2173 0.3390 0.034 Uiso 1 1 calc R . . . .
H31B H 0.5397 0.2056 0.3052 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3338(2) 0.1864(3) 0.6599(2) 0.0262(9) Uani 1 1 d . . . . .
H18A H 0.3447 0.1110 0.6814 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.2835 0.1894 0.6475 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.3447 0.2484 0.6939 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.3920(2) 0.6171(3) 0.63248(16) 0.0146(7) Uani 1 1 d . . . . .
C38 C 0.5315(3) 0.4766(4) 0.29109(19) 0.0323(10) Uani 1 1 d . . . . .
H38A H 0.4941 0.4285 0.2689 0.039 Uiso 1 1 calc R . . . .
H38B H 0.5780 0.4527 0.2719 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3785(2) 0.2028(3) 0.59265(18) 0.0210(8) Uani 1 1 d . . . . .
H16 H 0.3607 0.2733 0.5672 0.025 Uiso 1 1 calc R . . . .
C41 C 0.2942(3) 0.2094(4) 0.3722(2) 0.0387(11) Uani 1 1 d . . . . .
H41A H 0.2858 0.1809 0.4211 0.046 Uiso 1 1 calc R . . . .
H41B H 0.2606 0.1707 0.3394 0.046 Uiso 1 1 calc R . . . .
C2 C 0.39723(19) 0.5519(3) 0.49338(17) 0.0152(7) Uani 1 1 d . . . . .
C29 C 0.5133(2) 0.8018(4) 0.5439(2) 0.0306(10) Uani 1 1 d . . . . .
H29A H 0.4829 0.7675 0.5072 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.5628 0.7988 0.5282 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.4995 0.8828 0.5518 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.6620(2) 0.3858(4) 0.5133(2) 0.0254(9) Uani 1 1 d . . . . .
H14A H 0.6934 0.3285 0.5355 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.6903 0.4509 0.4954 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.6365 0.3496 0.4738 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.3697(3) 0.0985(4) 0.5431(2) 0.0312(10) Uani 1 1 d . . . . .
H17A H 0.3952 0.1130 0.4985 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.3193 0.0868 0.5328 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.3889 0.0289 0.5660 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.45598(19) 0.2222(3) 0.61000(17) 0.0160(7) Uani 1 1 d . . . . .
C26 C 0.2302(3) 0.4892(4) 0.5889(2) 0.0375(11) Uani 1 1 d . . . . .
H26A H 0.1936 0.5491 0.5934 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.2078 0.4124 0.5880 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.2567 0.5012 0.5448 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.5540(3) 0.6618(4) 0.3396(2) 0.0443(13) Uani 1 1 d . . . . .
H36A H 0.6017 0.6898 0.3260 0.053 Uiso 1 1 calc R . . . .
H36B H 0.5255 0.7286 0.3562 0.053 Uiso 1 1 calc R . . . .
C34 C 0.5630(3) 0.1064(4) 0.4580(2) 0.0455(13) Uani 1 1 d . . . . .
H34A H 0.5225 0.0790 0.4869 0.055 Uiso 1 1 calc R . . . .
H34B H 0.6002 0.1350 0.4907 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4949(2) 0.3135(3) 0.57895(17) 0.0155(7) Uani 1 1 d . . . . .
C4 C 0.3715(3) 0.8542(4) 0.3836(3) 0.0458(13) Uani 1 1 d . . . . .
H4A H 0.3935 0.8868 0.4264 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.3431 0.9141 0.3600 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.4085 0.8269 0.3510 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.5807(3) 0.0467(4) 0.3388(2) 0.0347(10) Uani 1 1 d . . . . .
H32A H 0.5383 0.0092 0.3179 0.042 Uiso 1 1 calc R . . . .
H32B H 0.6228 0.0260 0.3101 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2435(3) 0.7784(5) 0.4721(3) 0.0496(13) Uani 1 1 d . . . . .
H5A H 0.2130 0.7124 0.4842 0.074 Uiso 1 1 calc GR . . . .
H5B H 0.2150 0.8396 0.4499 0.074 Uiso 1 1 calc GR . . . .
H5C H 0.2657 0.8086 0.5154 0.074 Uiso 1 1 calc GR . . . .
C1 C 0.4314(2) 0.4798(3) 0.54814(17) 0.0143(7) Uani 1 1 d . . . . .
C39 C 0.3535(2) 0.3809(3) 0.3323(2) 0.0281(9) Uani 1 1 d . . . . .
H39A H 0.3476 0.3813 0.2799 0.034 Uiso 1 1 calc R . . . .
H39B H 0.3670 0.4599 0.3481 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5902(4) 0.0125(4) 0.4157(3) 0.0648(19) Uani 1 1 d . . . . .
H33A H 0.5640 -0.0600 0.4260 0.078 Uiso 1 1 calc R . . . .
H33B H 0.6410 -0.0004 0.4263 0.078 Uiso 1 1 calc R . . . .
C11 C 0.4900(2) 0.1469(3) 0.65717(18) 0.0204(8) Uani 1 1 d . . . . .
H11 H 0.4640 0.0850 0.6780 0.024 Uiso 1 1 calc R . . . .
C22 C 0.3210(2) 0.8182(3) 0.67805(18) 0.0215(8) Uani 1 1 d . . . . .
H22 H 0.2970 0.8866 0.6930 0.026 Uiso 1 1 calc R . . . .
Li1 Li 0.4823(3) 0.3412(5) 0.4230(3) 0.0207(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C6 1.869(4) . ?
Si01 C3 1.841(4) . ?
Si01 C4 1.865(5) . ?
Si01 C5 1.860(5) . ?
O2 C35 1.434(5) . ?
O2 C38 1.448(4) . ?
O2 Li1 1.982(7) . ?
O1 C31 1.441(5) . ?
O1 C34 1.422(5) . ?
O1 Li1 1.995(7) . ?
O3 C42 1.432(5) . ?
O3 C39 1.437(5) . ?
O3 Li1 2.013(7) . ?
N2 C19 1.404(5) . ?
N2 C1 1.310(4) . ?
N1 C7 1.428(5) . ?
N1 C1 1.338(5) . ?
N1 Li1 2.005(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.525(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(6) . ?
C10 C11 1.383(6) . ?
C24 C23 1.397(5) . ?
C24 C28 1.520(5) . ?
C24 C19 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.396(5) . ?
C21 C22 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(5) . ?
C13 H13 1.0000 . ?
C13 C8 1.514(5) . ?
C13 C15 1.533(5) . ?
C13 C14 1.534(5) . ?
C8 C7 1.407(5) . ?
C25 H25 1.0000 . ?
C25 C27 1.524(6) . ?
C25 C20 1.521(5) . ?
C25 C26 1.526(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 C2 1.205(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(7) . ?
C40 C39 1.503(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.532(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.530(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.490(7) . ?
C37 C36 1.507(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.501(6) . ?
C20 C19 1.421(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.532(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.530(5) . ?
C16 C12 1.516(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C2 C1 1.472(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C7 1.409(5) . ?
C12 C11 1.396(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.438(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?

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
C3 Si01 C6 109.83(18) . . ?
C3 Si01 C4 109.5(2) . . ?
C3 Si01 C5 107.1(2) . . ?
C4 Si01 C6 109.5(2) . . ?
C5 Si01 C6 110.4(3) . . ?
C5 Si01 C4 110.6(3) . . ?
C35 O2 C38 106.8(3) . . ?
C35 O2 Li1 125.9(3) . . ?
C38 O2 Li1 126.6(3) . . ?
C31 O1 Li1 116.7(3) . . ?
C34 O1 C31 107.6(3) . . ?
C34 O1 Li1 135.7(3) . . ?
C42 O3 C39 105.1(3) . . ?
C42 O3 Li1 126.1(3) . . ?
C39 O3 Li1 120.4(3) . . ?
C1 N2 C19 120.8(3) . . ?
C7 N1 Li1 118.1(3) . . ?
C1 N1 C7 114.9(3) . . ?
C1 N1 Li1 126.6(3) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C23 C24 C28 120.2(3) . . ?
C23 C24 C19 119.1(3) . . ?
C19 C24 C28 120.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.1(4) . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C15 112.3(3) . . ?
C8 C13 C14 110.5(3) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 111.0(3) . . ?
C14 C13 H13 107.6 . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 C7 119.1(3) . . ?
C7 C8 C13 121.3(3) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 110.7(3) . . ?
C20 C25 H25 107.2 . . ?
C20 C25 C27 112.4(3) . . ?
C20 C25 C26 111.8(3) . . ?
C26 C25 H25 107.2 . . ?
Si01 C6 H6A 109.5 . . ?
Si01 C6 H6B 109.5 . . ?
Si01 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 Si01 171.3(3) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C39 C40 C41 103.9(4) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 109.7(3) . . ?
C24 C28 C30 112.9(3) . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C29 111.4(3) . . ?
C29 C28 H28 107.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C42 H42A 110.5 . . ?
O3 C42 H42B 110.5 . . ?
O3 C42 C41 105.9(3) . . ?
H42A C42 H42B 108.7 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C38 C37 C36 103.8(4) . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
O2 C35 C36 107.6(3) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C21 C20 C25 120.6(3) . . ?
C21 C20 C19 119.5(3) . . ?
C19 C20 C25 119.9(3) . . ?
O1 C31 H31A 110.7 . . ?
O1 C31 H31B 110.7 . . ?
O1 C31 C32 105.0(3) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
N2 C19 C24 120.9(3) . . ?
N2 C19 C20 119.8(3) . . ?
C24 C19 C20 119.1(3) . . ?
O2 C38 C37 104.6(3) . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C18 C16 H16 108.0 . . ?
C17 C16 C18 110.3(3) . . ?
C17 C16 H16 108.0 . . ?
C12 C16 C18 111.8(3) . . ?
C12 C16 H16 108.0 . . ?
C12 C16 C17 110.6(3) . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C42 C41 C40 104.0(4) . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C3 C2 C1 172.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C12 C16 121.6(3) . . ?
C11 C12 C16 119.3(3) . . ?
C11 C12 C7 119.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 C37 104.9(3) . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
O1 C34 H34A 109.8 . . ?
O1 C34 H34B 109.8 . . ?
O1 C34 C33 109.2(4) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C8 C7 N1 120.1(3) . . ?
C8 C7 C12 119.6(3) . . ?
C12 C7 N1 120.2(3) . . ?
Si01 C4 H4A 109.5 . . ?
Si01 C4 H4B 109.5 . . ?
Si01 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 C31 102.6(3) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
Si01 C5 H5A 109.5 . . ?
Si01 C5 H5B 109.5 . . ?
Si01 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C1 N1 126.0(3) . . ?
N2 C1 C2 118.1(3) . . ?
N1 C1 C2 115.9(3) . . ?
O3 C39 C40 104.7(3) . . ?
O3 C39 H39A 110.8 . . ?
O3 C39 H39B 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C34 C33 C32 106.9(4) . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O2 Li1 O1 107.0(3) . . ?
O2 Li1 O3 99.5(3) . . ?
O2 Li1 N1 113.8(3) . . ?
O1 Li1 O3 97.1(3) . . ?
O1 Li1 N1 113.3(3) . . ?
N1 Li1 O3 123.7(3) . . ?

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
O2 C35 C36 C37 1.5(6) . . . . ?
O1 C31 C32 C33 -28.5(5) . . . . ?
O1 C34 C33 C32 -2.8(7) . . . . ?
O3 C42 C41 C40 15.2(4) . . . . ?
C10 C9 C8 C13 -179.6(3) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C24 C23 C22 C21 0.9(5) . . . . ?
C23 C24 C28 C30 54.8(4) . . . . ?
C23 C24 C28 C29 -69.1(4) . . . . ?
C23 C24 C19 N2 -175.5(3) . . . . ?
C23 C24 C19 C20 -0.8(5) . . . . ?
C21 C20 C19 N2 176.5(3) . . . . ?
C21 C20 C19 C24 1.7(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C9 C8 C7 N1 -172.9(3) . . . . ?
C9 C8 C7 C12 3.4(5) . . . . ?
C13 C8 C7 N1 5.9(5) . . . . ?
C13 C8 C7 C12 -177.8(3) . . . . ?
C25 C20 C19 N2 -4.3(5) . . . . ?
C25 C20 C19 C24 -179.1(3) . . . . ?
C28 C24 C23 C22 178.9(3) . . . . ?
C28 C24 C19 N2 5.0(4) . . . . ?
C28 C24 C19 C20 179.7(3) . . . . ?
C15 C13 C8 C9 -51.5(5) . . . . ?
C15 C13 C8 C7 129.7(3) . . . . ?
C42 O3 C39 C40 41.9(4) . . . . ?
C27 C25 C20 C21 -50.0(5) . . . . ?
C27 C25 C20 C19 130.8(4) . . . . ?
C35 O2 C38 C37 -34.0(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C31 O1 C34 C33 -16.0(6) . . . . ?
C31 C32 C33 C34 19.2(7) . . . . ?
C18 C16 C12 C7 -131.7(3) . . . . ?
C18 C16 C12 C11 49.1(4) . . . . ?
C19 N2 C1 N1 -179.6(3) . . . . ?
C19 N2 C1 C2 0.7(5) . . . . ?
C19 C24 C23 C22 -0.6(5) . . . . ?
C19 C24 C28 C30 -125.7(3) . . . . ?
C19 C24 C28 C29 110.4(4) . . . . ?
C38 O2 C35 C36 20.1(5) . . . . ?
C38 C37 C36 C35 -21.6(6) . . . . ?
C16 C12 C7 N1 -6.1(5) . . . . ?
C16 C12 C7 C8 177.6(3) . . . . ?
C16 C12 C11 C10 179.6(3) . . . . ?
C41 C40 C39 O3 -31.0(4) . . . . ?
C14 C13 C8 C9 73.0(4) . . . . ?
C14 C13 C8 C7 -105.8(4) . . . . ?
C17 C16 C12 C7 105.0(4) . . . . ?
C17 C16 C12 C11 -74.2(4) . . . . ?
C26 C25 C20 C21 75.2(4) . . . . ?
C26 C25 C20 C19 -104.0(4) . . . . ?
C36 C37 C38 O2 34.1(6) . . . . ?
C34 O1 C31 C32 28.0(5) . . . . ?
C7 N1 C1 N2 1.9(5) . . . . ?
C7 N1 C1 C2 -178.5(3) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C1 N2 C19 C24 -91.5(4) . . . . ?
C1 N2 C19 C20 93.8(4) . . . . ?
C1 N1 C7 C8 -91.4(4) . . . . ?
C1 N1 C7 C12 92.3(4) . . . . ?
C39 O3 C42 C41 -35.4(4) . . . . ?
C39 C40 C41 C42 9.5(5) . . . . ?
C11 C10 C9 C8 -2.0(5) . . . . ?
C11 C12 C7 N1 173.1(3) . . . . ?
C11 C12 C7 C8 -3.2(5) . . . . ?
C22 C21 C20 C25 179.4(3) . . . . ?
C22 C21 C20 C19 -1.4(5) . . . . ?
Li1 O2 C35 C36 -150.5(4) . . . . ?
Li1 O2 C38 C37 136.5(4) . . . . ?
Li1 O1 C31 C32 -153.6(3) . . . . ?
Li1 O1 C34 C33 166.0(5) . . . . ?
Li1 O3 C42 C41 112.1(4) . . . . ?
Li1 O3 C39 C40 -107.9(4) . . . . ?
Li1 N1 C7 C8 81.1(4) . . . . ?
Li1 N1 C7 C12 -95.1(4) . . . . ?
Li1 N1 C1 N2 -170.0(4) . . . . ?
Li1 N1 C1 C2 9.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tjf036
_database_code_depnum_ccdc_archive 'CCDC 1552981'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_audit_creation_date             2017-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-7
# start Validation Reply Form
_vrf_PLAT242_tjf036              
;
PROBLEM: PLAT242_ALERT_2_B Low ?MainMol? Ueq as Compared to Neighbors of C16 Check 
RESPONSE: Dangling iPr group
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H86 Au2 N4 Si2'
_chemical_formula_sum            'C60 H86 Au2 N4 Si2'
_chemical_formula_weight         1313.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'

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

_cell_length_a                   10.483(2)
_cell_length_b                   14.626(3)
_cell_length_c                   14.711(3)
_cell_angle_alpha                62.81(3)
_cell_angle_beta                 71.94(3)
_cell_angle_gamma                79.18(3)
_cell_volume                     1904.6(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12351
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  0.3996
_exptl_absorpt_correction_T_min  0.1789
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.612
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15651
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      200.0
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5658
_reflns_number_total             7403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area X-Red32 1.63.2.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      0.819
_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)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C4A, C4, C6, C6A, C5A, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5)
 H6AC(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5)
 H5AC(0.5)
 Fixed X: C16(0.614361)
 Fixed Y: C16(0.6644)
 Fixed Z: C16(0.41976)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C6A(H6AA,H6AB,
 H6AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.98856(2) 0.55984(2) 0.40043(2) 0.04136(7) Uani 1 1 d . . . . .
N1 N 0.8698(4) 0.6572(3) 0.4620(3) 0.0403(9) Uani 1 1 d . . . . .
N2 N 0.8895(4) 0.5519(3) 0.6363(3) 0.0393(9) Uani 1 1 d . . . . .
C1 C 0.8457(5) 0.6351(4) 0.5641(4) 0.0431(12) Uani 1 1 d . . . . .
C2 C 0.7548(5) 0.7081(4) 0.6005(4) 0.0468(12) Uani 1 1 d . . . . .
C3 C 0.6799(6) 0.7637(4) 0.6337(4) 0.0573(14) Uani 1 1 d . . . . .
C7 C 0.8196(6) 0.7539(4) 0.3908(4) 0.0451(12) Uani 1 1 d . . . . .
C8 C 0.8974(7) 0.8415(4) 0.3439(4) 0.0610(16) Uani 1 1 d . . . . .
C9 C 0.8515(9) 0.9302(4) 0.2680(5) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.9010 0.9903 0.2347 0.098 Uiso 1 1 calc R . . . .
C10 C 0.7373(9) 0.9338(5) 0.2396(5) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.7105 0.9948 0.1856 0.095 Uiso 1 1 calc R . . . .
C11 C 0.6617(7) 0.8490(5) 0.2893(4) 0.0690(17) Uani 1 1 d . . . . .
H11 H 0.5802 0.8530 0.2718 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7029(6) 0.7566(4) 0.3654(4) 0.0543(14) Uani 1 1 d . . . . .
C13 C 1.0234(8) 0.8409(5) 0.3741(5) 0.082(2) Uani 1 1 d . . . . .
H13 H 1.0257 0.7764 0.4399 0.099 Uiso 1 1 calc R . . . .
C14 C 1.0173(12) 0.9316(7) 0.4017(8) 0.147(4) Uani 1 1 d . . . . .
H14A H 0.9913 0.9954 0.3460 0.220 Uiso 1 1 calc GR . . . .
H14B H 1.1058 0.9377 0.4073 0.220 Uiso 1 1 calc GR . . . .
H14C H 0.9509 0.9194 0.4693 0.220 Uiso 1 1 calc GR . . . .
C15 C 1.1512(11) 0.8380(11) 0.2921(9) 0.181(5) Uani 1 1 d . . . . .
H15A H 1.1645 0.7707 0.2902 0.271 Uiso 1 1 calc GR . . . .
H15B H 1.2275 0.8492 0.3104 0.271 Uiso 1 1 calc GR . . . .
H15C H 1.1448 0.8921 0.2226 0.271 Uiso 1 1 calc GR . . . .
C16 C 0.6144 0.6644 0.4198 0.0669(16) Uani 1 1 d . . . . .
H16 H 0.6548 0.6090 0.4762 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4724(10) 0.6898(7) 0.4734(8) 0.140(4) Uani 1 1 d . . . . .
H17A H 0.4760 0.7209 0.5191 0.211 Uiso 1 1 calc GR . . . .
H17B H 0.4235 0.6266 0.5162 0.211 Uiso 1 1 calc GR . . . .
H17C H 0.4262 0.7384 0.4196 0.211 Uiso 1 1 calc GR . . . .
C18 C 0.6120(12) 0.6225(8) 0.3460(7) 0.159(5) Uani 1 1 d . . . . .
H18A H 0.5694 0.6740 0.2911 0.238 Uiso 1 1 calc GR . . . .
H18B H 0.5607 0.5603 0.3849 0.238 Uiso 1 1 calc GR . . . .
H18C H 0.7041 0.6054 0.3131 0.238 Uiso 1 1 calc GR . . . .
C19 C 0.8554(5) 0.5416(4) 0.7449(4) 0.0448(12) Uani 1 1 d . . . . .
C20 C 0.7415(6) 0.4884(4) 0.8158(4) 0.0516(13) Uani 1 1 d . . . . .
C21 C 0.7123(7) 0.4782(5) 0.9195(4) 0.0659(16) Uani 1 1 d . . . . .
H21 H 0.6358 0.4425 0.9703 0.079 Uiso 1 1 calc R . . . .
C22 C 0.7910(7) 0.5181(5) 0.9492(4) 0.0732(18) Uani 1 1 d . . . . .
H22 H 0.7684 0.5102 1.0200 0.088 Uiso 1 1 calc R . . . .
C23 C 0.9020(7) 0.5693(5) 0.8784(4) 0.0659(16) Uani 1 1 d . . . . .
H23 H 0.9546 0.5972 0.9010 0.079 Uiso 1 1 calc R . . . .
C24 C 0.9406(6) 0.5818(4) 0.7731(4) 0.0509(13) Uani 1 1 d . . . . .
C25 C 1.0622(7) 0.6399(5) 0.6970(5) 0.0689(17) Uani 1 1 d . . . . .
H25 H 1.0760 0.6359 0.6285 0.083 Uiso 1 1 calc R . . . .
C26 C 1.0454(9) 0.7530(6) 0.6755(7) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.9616 0.7830 0.6544 0.172 Uiso 1 1 calc GR . . . .
H26B H 1.1214 0.7896 0.6185 0.172 Uiso 1 1 calc GR . . . .
H26C H 1.0424 0.7593 0.7397 0.172 Uiso 1 1 calc GR . . . .
C27 C 1.1885(9) 0.5921(7) 0.7367(7) 0.115(3) Uani 1 1 d . . . . .
H27A H 1.1731 0.5871 0.8080 0.173 Uiso 1 1 calc GR . . . .
H27B H 1.2642 0.6355 0.6890 0.173 Uiso 1 1 calc GR . . . .
H27C H 1.2091 0.5232 0.7385 0.173 Uiso 1 1 calc GR . . . .
C28 C 0.6500(6) 0.4460(5) 0.7838(4) 0.0642(16) Uani 1 1 d . . . . .
H28 H 0.6871 0.4626 0.7070 0.077 Uiso 1 1 calc R . . . .
C29 C 0.5099(9) 0.4953(7) 0.7988(9) 0.125(3) Uani 1 1 d . . . . .
H29A H 0.5138 0.5703 0.7597 0.187 Uiso 1 1 calc GR . . . .
H29B H 0.4698 0.4772 0.8742 0.187 Uiso 1 1 calc GR . . . .
H29C H 0.4551 0.4705 0.7723 0.187 Uiso 1 1 calc GR . . . .
C30 C 0.6490(11) 0.3305(6) 0.8445(8) 0.136(4) Uani 1 1 d . . . . .
H30A H 0.7396 0.3001 0.8272 0.204 Uiso 1 1 calc GR . . . .
H30B H 0.5868 0.3043 0.8252 0.204 Uiso 1 1 calc GR . . . .
H30C H 0.6198 0.3121 0.9205 0.204 Uiso 1 1 calc GR . . . .
Si1 Si 0.5601(2) 0.84284(13) 0.69459(16) 0.0778(6) Uani 1 1 d . . . . .
C5 C 0.641(3) 0.9508(18) 0.6698(14) 0.081(5) Uani 0.5 1 d . U P A 1
H5A H 0.7257 0.9279 0.6903 0.122 Uiso 0.5 1 calc GR . P A 1
H5B H 0.5825 0.9869 0.7109 0.122 Uiso 0.5 1 calc GR . P A 1
H5C H 0.6586 0.9974 0.5943 0.122 Uiso 0.5 1 calc GR . P A 1
C6 C 0.4122(18) 0.8820(15) 0.6275(15) 0.097(6) Uani 0.5 1 d . U P A 1
H6A H 0.4452 0.9246 0.5516 0.146 Uiso 0.5 1 calc GR . P A 1
H6B H 0.3417 0.9212 0.6590 0.146 Uiso 0.5 1 calc GR . P A 1
H6C H 0.3755 0.8200 0.6382 0.146 Uiso 0.5 1 calc GR . P A 1
C4 C 0.492(2) 0.7632(13) 0.8335(13) 0.107(7) Uani 0.5 1 d . U P A 1
H4A H 0.4305 0.7158 0.8411 0.160 Uiso 0.5 1 calc GR . P A 1
H4B H 0.4432 0.8070 0.8689 0.160 Uiso 0.5 1 calc GR . P A 1
H4C H 0.5655 0.7237 0.8656 0.160 Uiso 0.5 1 calc GR . P A 1
C6A C 0.393(2) 0.8241(18) 0.7068(19) 0.130(8) Uani 0.5 1 d . U P A 2
H6AA H 0.3773 0.8529 0.6364 0.196 Uiso 0.5 1 calc GR . P A 2
H6AB H 0.3311 0.8587 0.7481 0.196 Uiso 0.5 1 calc GR . P A 2
H6AC H 0.3783 0.7502 0.7428 0.196 Uiso 0.5 1 calc GR . P A 2
C4A C 0.595(3) 0.794(3) 0.827(2) 0.203(14) Uani 0.5 1 d . U P A 2
H4AA H 0.5774 0.7206 0.8680 0.305 Uiso 0.5 1 calc GR . P A 2
H4AB H 0.5376 0.8326 0.8659 0.305 Uiso 0.5 1 calc GR . P A 2
H4AC H 0.6899 0.8028 0.8177 0.305 Uiso 0.5 1 calc GR . P A 2
C5A C 0.617(3) 0.979(2) 0.615(2) 0.163(14) Uani 0.5 1 d . U P A 2
H5AA H 0.6181 1.0079 0.6631 0.245 Uiso 0.5 1 calc GR . P A 2
H5AB H 0.5550 1.0210 0.5715 0.245 Uiso 0.5 1 calc GR . P A 2
H5AC H 0.7076 0.9785 0.5693 0.245 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 2.7009(11) 2_766 ?
Au1 N1 2.052(3) . ?
Au1 N2 2.047(3) 2_766 ?
N1 C1 1.332(6) . ?
N1 C7 1.444(6) . ?
N2 Au1 2.047(3) 2_766 ?
N2 C1 1.315(6) . ?
N2 C19 1.465(5) . ?
C1 C2 1.469(6) . ?
C2 C3 1.184(6) . ?
C3 Si1 1.850(5) . ?
C7 C8 1.421(8) . ?
C7 C12 1.375(8) . ?
C8 C9 1.392(8) . ?
C8 C13 1.515(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(7) . ?
C12 C16 1.530(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.541(9) . ?
C13 C15 1.508(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.519(9) . ?
C16 C18 1.478(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.398(7) . ?
C19 C24 1.404(7) . ?
C20 C21 1.401(7) . ?
C20 C28 1.515(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(7) . ?
C24 C25 1.501(8) . ?
C25 H25 1.0000 . ?
C25 C26 1.521(9) . ?
C25 C27 1.530(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.508(10) . ?
C28 C30 1.507(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Si1 C5 1.77(2) . ?
Si1 C6 1.950(19) . ?
Si1 C4 1.809(16) . ?
Si1 C6A 1.76(2) . ?
Si1 C4A 1.88(2) . ?
Si1 C5A 1.89(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?

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
N1 Au1 Au1 85.28(11) . 2_766 ?
N2 Au1 Au1 85.28(11) 2_766 2_766 ?
N2 Au1 N1 170.55(15) 2_766 . ?
C1 N1 Au1 121.2(3) . . ?
C1 N1 C7 120.3(3) . . ?
C7 N1 Au1 118.4(3) . . ?
C1 N2 Au1 121.8(3) . 2_766 ?
C1 N2 C19 118.9(3) . . ?
C19 N2 Au1 119.2(3) . 2_766 ?
N1 C1 C2 116.5(4) . . ?
N2 C1 N1 126.4(4) . . ?
N2 C1 C2 116.9(4) . . ?
C3 C2 C1 177.3(5) . . ?
C2 C3 Si1 176.1(5) . . ?
C8 C7 N1 118.6(5) . . ?
C12 C7 N1 119.0(5) . . ?
C12 C7 C8 122.3(5) . . ?
C7 C8 C13 122.9(5) . . ?
C9 C8 C7 116.4(6) . . ?
C9 C8 C13 120.7(6) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 118.2(6) . . ?
C7 C12 C16 122.6(4) . . ?
C11 C12 C16 119.1(5) . . ?
C8 C13 H13 106.9 . . ?
C8 C13 C14 111.0(6) . . ?
C14 C13 H13 106.9 . . ?
C15 C13 C8 113.5(7) . . ?
C15 C13 H13 106.9 . . ?
C15 C13 C14 111.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.3 . . ?
C17 C16 C12 112.1(4) . . ?
C17 C16 H16 107.3 . . ?
C18 C16 C12 111.9(4) . . ?
C18 C16 H16 107.3 . . ?
C18 C16 C17 110.6(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 117.7(4) . . ?
C20 C19 C24 123.6(4) . . ?
C24 C19 N2 118.7(5) . . ?
C19 C20 C21 116.5(5) . . ?
C19 C20 C28 122.9(4) . . ?
C21 C20 C28 120.5(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 115.7(5) . . ?
C19 C24 C25 123.8(4) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 H25 107.9 . . ?
C24 C25 C26 112.4(6) . . ?
C24 C25 C27 111.5(6) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.0(6) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28 108.0 . . ?
C29 C28 C20 111.3(5) . . ?
C29 C28 H28 108.0 . . ?
C30 C28 C20 110.2(6) . . ?
C30 C28 H28 108.0 . . ?
C30 C28 C29 111.3(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 Si1 C6 104.8(5) . . ?
C3 Si1 C4A 103.1(8) . . ?
C3 Si1 C5A 106.3(10) . . ?
C5 Si1 C3 109.3(8) . . ?
C5 Si1 C6 112.2(10) . . ?
C5 Si1 C4 114.0(8) . . ?
C4 Si1 C3 109.3(5) . . ?
C4 Si1 C6 106.8(10) . . ?
C6A Si1 C3 110.7(7) . . ?
C6A Si1 C4A 111.7(13) . . ?
C6A Si1 C5A 116.9(14) . . ?
C4A Si1 C5A 107.1(14) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C6A H6AA 109.5 . . ?
Si1 C6A H6AB 109.5 . . ?
Si1 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1 C4A H4AA 109.5 . . ?
Si1 C4A H4AB 109.5 . . ?
Si1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1 C5A H5AA 109.5 . . ?
Si1 C5A H5AB 109.5 . . ?
Si1 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N1 C1 N2 -1.4(7) . . . . ?
Au1 N1 C1 C2 -177.6(3) . . . . ?
Au1 N1 C7 C8 -90.4(4) . . . . ?
Au1 N1 C7 C12 85.5(5) . . . . ?
Au1 N2 C1 N1 1.7(7) 2_766 . . . ?
Au1 N2 C1 C2 177.8(3) 2_766 . . . ?
Au1 N2 C19 C20 -89.1(5) 2_766 . . . ?
Au1 N2 C19 C24 88.6(5) 2_766 . . . ?
N1 C7 C8 C9 173.9(4) . . . . ?
N1 C7 C8 C13 -6.7(7) . . . . ?
N1 C7 C12 C11 -174.7(4) . . . . ?
N1 C7 C12 C16 7.7(6) . . . . ?
N2 C19 C20 C21 179.0(4) . . . . ?
N2 C19 C20 C28 -2.8(7) . . . . ?
N2 C19 C24 C23 -180.0(4) . . . . ?
N2 C19 C24 C25 3.1(8) . . . . ?
C1 N1 C7 C8 85.7(6) . . . . ?
C1 N1 C7 C12 -98.4(5) . . . . ?
C1 N2 C19 C20 93.9(6) . . . . ?
C1 N2 C19 C24 -88.5(6) . . . . ?
C7 N1 C1 N2 -177.4(5) . . . . ?
C7 N1 C1 C2 6.5(7) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C7 C8 C13 C14 -128.4(6) . . . . ?
C7 C8 C13 C15 105.4(8) . . . . ?
C7 C12 C16 C17 121.1(6) . . . . ?
C7 C12 C16 C18 -113.9(7) . . . . ?
C8 C7 C12 C11 1.0(7) . . . . ?
C8 C7 C12 C16 -176.6(4) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C8 C13 C14 51.1(8) . . . . ?
C9 C8 C13 C15 -75.1(9) . . . . ?
C9 C10 C11 C12 -3.2(9) . . . . ?
C10 C11 C12 C7 1.6(7) . . . . ?
C10 C11 C12 C16 179.2(4) . . . . ?
C11 C12 C16 C17 -56.4(6) . . . . ?
C11 C12 C16 C18 68.5(7) . . . . ?
C12 C7 C8 C9 -1.9(7) . . . . ?
C12 C7 C8 C13 177.6(5) . . . . ?
C13 C8 C9 C10 -179.3(6) . . . . ?
C19 N2 C1 N1 178.6(5) . . . . ?
C19 N2 C1 C2 -5.2(7) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C19 C20 C28 C29 -117.8(7) . . . . ?
C19 C20 C28 C30 118.3(7) . . . . ?
C19 C24 C25 C26 111.8(6) . . . . ?
C19 C24 C25 C27 -125.5(6) . . . . ?
C20 C19 C24 C23 -2.5(8) . . . . ?
C20 C19 C24 C25 -179.4(5) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C21 C20 C28 C29 60.3(8) . . . . ?
C21 C20 C28 C30 -63.6(8) . . . . ?
C21 C22 C23 C24 -0.8(10) . . . . ?
C22 C23 C24 C19 2.1(9) . . . . ?
C22 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 -65.0(8) . . . . ?
C23 C24 C25 C27 57.8(7) . . . . ?
C24 C19 C20 C21 1.5(8) . . . . ?
C24 C19 C20 C28 179.6(5) . . . . ?
C28 C20 C21 C22 -178.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.814 0.000 0.000 502.9 117.8 ?
2 0.241 0.600 0.452 20.7 0.0 ?
3 0.759 0.400 0.548 20.7 1.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tf048
_database_code_depnum_ccdc_archive 'CCDC 1552982'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014-7
# start Validation Reply Form
_vrf_PLAT241_tf048               
;
PROBLEM: PLAT241_ALERT_2_B High ?MainMol? Ueq as Compared to Neighbors of C17 Check
RESPONSE: Disordered Me3Si group
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H188 Au8 N8 S2 Si4, 2(C H2 Cl2)'
_chemical_formula_sum            'C134 H192 Au8 Cl4 N8 S2 Si4'
_chemical_formula_weight         3808.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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'

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

_cell_length_a                   16.4652(3)
_cell_length_b                   18.7339(3)
_cell_length_c                   25.4701(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.247(2)
_cell_angle_gamma                90
_cell_volume                     7775.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36852
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      1.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  0.6772
_exptl_absorpt_correction_T_min  0.3847
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37690
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.076
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10729
_reflns_number_total             15225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15225
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      0.884
_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)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) H17E(0.5) H17F(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H18E(0.5) H18F(0.5) Si2(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) Si3(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
4.a Riding coordinates:
 C19(H19A,H19B,H19C)
4.b Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C38(H38), C41(H41), C50(H50), C53(H53), C62(H62), C65(H65)
4.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C68(H68A,H68B)
4.d Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C17(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18(H18D,H18E,
 H18F)
4.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C34(H34), C35(H35), C36(H36), C46(H46),
 C47(H47), C48(H48), C58(H58), C59(H59), C60(H60)
4.f Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.48049(2) 0.37907(2) 0.57222(2) 0.02844(7) Uani 1 1 d . . . . .
Au2 Au 0.63831(2) 0.46018(2) 0.57956(2) 0.02905(7) Uani 1 1 d . . . . .
Au3 Au 0.30999(2) 0.36857(2) 0.46676(2) 0.02700(6) Uani 1 1 d . . . . .
Au4 Au 0.35973(2) 0.27659(2) 0.38125(2) 0.03846(8) Uani 1 1 d . . . . .
S1 S 0.48742(10) 0.31125(12) 0.36986(8) 0.0469(5) Uani 1 1 d . . . . .
Si1 Si 0.72861(13) 0.17287(14) 0.77343(9) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.5450(3) 0.3281(3) 0.6362(2) 0.0303(13) Uani 1 1 d . . . . .
N2 N 0.6729(3) 0.3822(3) 0.6350(2) 0.0315(13) Uani 1 1 d . . . . .
N3 N 0.2103(3) 0.3039(3) 0.45182(19) 0.0264(12) Uani 1 1 d . . . . .
N4 N 0.2474(3) 0.2319(3) 0.3836(2) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.4162(3) 0.4234(4) 0.5112(2) 0.0272(15) Uani 1 1 d . . . . .
C2 C 0.3879(4) 0.4631(4) 0.4728(3) 0.0324(16) Uani 1 1 d . . . . .
C3 C 0.6247(4) 0.3336(4) 0.6530(3) 0.0307(15) Uani 1 1 d . . . . .
C4 C 0.6616(4) 0.2845(4) 0.6929(3) 0.0421(19) Uani 1 1 d . . . . .
C5 C 0.6915(4) 0.2416(5) 0.7250(3) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.1969(4) 0.2515(4) 0.4172(3) 0.0298(15) Uani 1 1 d . . . . .
C7 C 0.1211(4) 0.2111(4) 0.4156(3) 0.0370(17) Uani 1 1 d . . . . .
C8 C 0.0580(5) 0.1798(5) 0.4161(3) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.5532(4) 0.3233(5) 0.4346(3) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.5221 0.3125 0.4642 0.064 Uiso 1 1 calc R . . . .
H9B H 0.6016 0.2915 0.4374 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5800(4) 0.4025(5) 0.4361(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.5462 0.4302 0.4581 0.071 Uiso 1 1 calc R . . . .
H10B H 0.6381 0.4064 0.4525 0.071 Uiso 1 1 calc R . . . .
C11 C 0.5700(4) 0.4330(4) 0.3810(3) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.6153 0.4168 0.3622 0.064 Uiso 1 1 calc R . . . .
H11B H 0.5705 0.4858 0.3823 0.064 Uiso 1 1 calc R . . . .
C12 C 0.4874(4) 0.4059(5) 0.3527(3) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.4832 0.4125 0.3139 0.063 Uiso 1 1 calc R . . . .
H12B H 0.4412 0.4311 0.3656 0.063 Uiso 1 1 calc R . . . .
C13 C 0.7125(5) 0.2123(6) 0.8385(3) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.7424 0.2575 0.8438 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.7328 0.1791 0.8671 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.6538 0.2209 0.8386 0.107 Uiso 1 1 calc GR . . . .
C14 C 0.8380(5) 0.1508(5) 0.7693(4) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.8423 0.1307 0.7343 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.8579 0.1160 0.7968 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.8713 0.1943 0.7745 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.6639(5) 0.0926(5) 0.7554(4) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.6058 0.1054 0.7539 0.101 Uiso 1 1 calc GR . . . .
H15B H 0.6779 0.0554 0.7822 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.6737 0.0748 0.7207 0.101 Uiso 1 1 calc GR . . . .
C17 C -0.0541(8) 0.1055(9) 0.4784(5) 0.158(7) Uani 1 1 d . U . . .
H17A H -0.0064 0.0848 0.5005 0.237 Uiso 0.5 1 calc R . P A 1
H17B H -0.0659 0.1526 0.4922 0.237 Uiso 0.5 1 calc R . P A 1
H17C H -0.1018 0.0743 0.4790 0.237 Uiso 0.5 1 calc R . P A 1
H17D H -0.0159 0.1235 0.5085 0.237 Uiso 0.5 1 calc R . P B 2
H17E H -0.1100 0.1059 0.4874 0.237 Uiso 0.5 1 calc R . P B 2
H17F H -0.0390 0.0566 0.4703 0.237 Uiso 0.5 1 calc R . P B 2
C18 C -0.1057(7) 0.1499(9) 0.3605(5) 0.161(7) Uani 1 1 d . . . . .
H18A H -0.0835 0.1505 0.3268 0.242 Uiso 0.5 1 calc R . P C 1
H18B H -0.1553 0.1203 0.3568 0.242 Uiso 0.5 1 calc R . P C 1
H18C H -0.1193 0.1986 0.3701 0.242 Uiso 0.5 1 calc R . P C 1
H18D H -0.0917 0.1875 0.3366 0.242 Uiso 0.5 1 calc R . P D 2
H18E H -0.0932 0.1031 0.3464 0.242 Uiso 0.5 1 calc R . P D 2
H18F H -0.1643 0.1524 0.3635 0.242 Uiso 0.5 1 calc R . P D 2
C20 C 0.5018(4) 0.2712(4) 0.6590(3) 0.0371(17) Uani 1 1 d . . . . .
C21 C 0.4641(4) 0.2854(4) 0.7044(3) 0.0371(17) Uani 1 1 d . . . . .
C22 C 0.4251(4) 0.2294(5) 0.7261(3) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.4003 0.2372 0.7571 0.064 Uiso 1 1 calc R . . . .
C23 C 0.4219(5) 0.1634(5) 0.7035(3) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.3951 0.1256 0.7190 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4572(5) 0.1506(5) 0.6583(4) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.4536 0.1042 0.6431 0.071 Uiso 1 1 calc R . . . .
C25 C 0.4974(4) 0.2033(4) 0.6347(3) 0.0446(19) Uani 1 1 d . . . . .
C26 C 0.4651(5) 0.3593(4) 0.7266(3) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.4779 0.3939 0.6990 0.062 Uiso 1 1 calc R . . . .
C27 C 0.5290(6) 0.3663(6) 0.7750(4) 0.087(3) Uani 1 1 d . . . . .
H27A H 0.5259 0.3249 0.7982 0.131 Uiso 1 1 calc GR . . . .
H27B H 0.5189 0.4100 0.7943 0.131 Uiso 1 1 calc GR . . . .
H27C H 0.5836 0.3685 0.7641 0.131 Uiso 1 1 calc GR . . . .
C28 C 0.3831(6) 0.3797(8) 0.7440(5) 0.131(6) Uani 1 1 d . . . . .
H28A H 0.3380 0.3627 0.7177 0.196 Uiso 1 1 calc GR . . . .
H28B H 0.3798 0.4317 0.7472 0.196 Uiso 1 1 calc GR . . . .
H28C H 0.3789 0.3577 0.7785 0.196 Uiso 1 1 calc GR . . . .
C29 C 0.5311(5) 0.1893(4) 0.5834(3) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.5629 0.2326 0.5757 0.065 Uiso 1 1 calc R . . . .
C30 C 0.4619(6) 0.1796(5) 0.5365(3) 0.077(3) Uani 1 1 d . . . . .
H30A H 0.4329 0.1347 0.5408 0.116 Uiso 1 1 calc GR . . . .
H30B H 0.4854 0.1782 0.5033 0.116 Uiso 1 1 calc GR . . . .
H30C H 0.4234 0.2195 0.5356 0.116 Uiso 1 1 calc GR . . . .
C31 C 0.5906(7) 0.1267(5) 0.5884(5) 0.099(4) Uani 1 1 d . . . . .
H31A H 0.6329 0.1342 0.6191 0.149 Uiso 1 1 calc GR . . . .
H31B H 0.6164 0.1231 0.5562 0.149 Uiso 1 1 calc GR . . . .
H31C H 0.5607 0.0825 0.5933 0.149 Uiso 1 1 calc GR . . . .
C32 C 0.7588(4) 0.3829(4) 0.6564(3) 0.0329(16) Uani 1 1 d . . . . .
C33 C 0.8121(4) 0.3332(4) 0.6380(3) 0.0370(17) Uani 1 1 d . . . . .
C34 C 0.8951(4) 0.3365(4) 0.6592(3) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.9329 0.3048 0.6466 0.054 Uiso 1 1 calc R . . . .
C35 C 0.9226(4) 0.3851(5) 0.6980(3) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.9791 0.3860 0.7125 0.061 Uiso 1 1 calc R . . . .
C36 C 0.8696(4) 0.4321(5) 0.7160(3) 0.0446(19) Uani 1 1 d . . . . .
H36 H 0.8899 0.4655 0.7427 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7859(4) 0.4323(4) 0.6958(3) 0.0346(17) Uani 1 1 d . . . . .
C38 C 0.7823(4) 0.2814(4) 0.5947(3) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.7235 0.2707 0.5975 0.055 Uiso 1 1 calc R . . . .
C39 C 0.8283(6) 0.2097(5) 0.5983(4) 0.078(3) Uani 1 1 d . . . . .
H39A H 0.8818 0.2161 0.5864 0.116 Uiso 1 1 calc GR . . . .
H39B H 0.7961 0.1745 0.5756 0.116 Uiso 1 1 calc GR . . . .
H39C H 0.8361 0.1930 0.6351 0.116 Uiso 1 1 calc GR . . . .
C40 C 0.7843(5) 0.3154(5) 0.5393(3) 0.054(2) Uani 1 1 d . . . . .
H40A H 0.7516 0.3592 0.5362 0.081 Uiso 1 1 calc GR . . . .
H40B H 0.7616 0.2817 0.5117 0.081 Uiso 1 1 calc GR . . . .
H40C H 0.8412 0.3267 0.5352 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.7295(4) 0.4857(4) 0.7161(3) 0.0397(18) Uani 1 1 d . . . . .
H41 H 0.6721 0.4728 0.7006 0.048 Uiso 1 1 calc R . . . .
C42 C 0.7455(4) 0.5602(4) 0.6974(3) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.8020 0.5741 0.7110 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.7072 0.5937 0.7104 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.7377 0.5612 0.6585 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.7339(5) 0.4835(5) 0.7766(3) 0.059(2) Uani 1 1 d . . . . .
H43A H 0.7268 0.4342 0.7880 0.088 Uiso 1 1 calc GR . . . .
H43B H 0.6903 0.5134 0.7873 0.088 Uiso 1 1 calc GR . . . .
H43C H 0.7874 0.5014 0.7932 0.088 Uiso 1 1 calc GR . . . .
C44 C 0.1473(3) 0.3212(4) 0.4832(2) 0.0279(15) Uani 1 1 d . . . . .
C45 C 0.0900(3) 0.3729(4) 0.4657(2) 0.0306(15) Uani 1 1 d . . . . .
C46 C 0.0329(4) 0.3919(4) 0.4989(3) 0.0354(17) Uani 1 1 d . . . . .
H46 H -0.0063 0.4280 0.4879 0.043 Uiso 1 1 calc R . . . .
C47 C 0.0324(4) 0.3588(4) 0.5476(3) 0.0362(17) Uani 1 1 d . . . . .
H47 H -0.0072 0.3717 0.5696 0.043 Uiso 1 1 calc R . . . .
C48 C 0.0898(4) 0.3071(4) 0.5637(3) 0.0346(16) Uani 1 1 d . . . . .
H48 H 0.0895 0.2848 0.5972 0.041 Uiso 1 1 calc R . . . .
C49 C 0.1486(4) 0.2864(4) 0.5323(3) 0.0338(16) Uani 1 1 d . . . . .
C50 C 0.0909(4) 0.4129(4) 0.4142(3) 0.0380(17) Uani 1 1 d . . . . .
H50 H 0.1286 0.3863 0.3937 0.046 Uiso 1 1 calc R . . . .
C51 C 0.1260(4) 0.4880(4) 0.4233(3) 0.0466(19) Uani 1 1 d . . . . .
H51A H 0.0933 0.5148 0.4458 0.070 Uiso 1 1 calc GR . . . .
H51B H 0.1243 0.5124 0.3891 0.070 Uiso 1 1 calc GR . . . .
H51C H 0.1829 0.4850 0.4408 0.070 Uiso 1 1 calc GR . . . .
C52 C 0.0074(4) 0.4158(5) 0.3792(3) 0.056(2) Uani 1 1 d . . . . .
H52A H -0.0136 0.3672 0.3726 0.084 Uiso 1 1 calc GR . . . .
H52B H 0.0132 0.4388 0.3454 0.084 Uiso 1 1 calc GR . . . .
H52C H -0.0311 0.4432 0.3973 0.084 Uiso 1 1 calc GR . . . .
C53 C 0.2138(4) 0.2321(4) 0.5526(3) 0.0428(19) Uani 1 1 d . . . . .
H53 H 0.2437 0.2194 0.5224 0.051 Uiso 1 1 calc R . . . .
C54 C 0.1773(5) 0.1636(4) 0.5714(3) 0.054(2) Uani 1 1 d . . . . .
H54A H 0.1522 0.1735 0.6033 0.081 Uiso 1 1 calc GR . . . .
H54B H 0.2207 0.1279 0.5796 0.081 Uiso 1 1 calc GR . . . .
H54C H 0.1354 0.1454 0.5434 0.081 Uiso 1 1 calc GR . . . .
C55 C 0.2765(4) 0.2654(5) 0.5964(3) 0.054(2) Uani 1 1 d . . . . .
H55A H 0.3015 0.3074 0.5823 0.081 Uiso 1 1 calc GR . . . .
H55B H 0.3192 0.2303 0.6085 0.081 Uiso 1 1 calc GR . . . .
H55C H 0.2486 0.2797 0.6262 0.081 Uiso 1 1 calc GR . . . .
C56 C 0.2254(4) 0.1735(4) 0.3478(3) 0.0423(19) Uani 1 1 d . . . . .
C57 C 0.1827(4) 0.1866(4) 0.2970(3) 0.0387(18) Uani 1 1 d . . . . .
C58 C 0.1627(4) 0.1278(5) 0.2628(3) 0.052(2) Uani 1 1 d . . . . .
H58 H 0.1334 0.1355 0.2284 0.063 Uiso 1 1 calc R . . . .
C59 C 0.1847(6) 0.0597(6) 0.2787(4) 0.069(3) Uani 1 1 d . . . . .
H59 H 0.1716 0.0206 0.2553 0.083 Uiso 1 1 calc R . . . .
C60 C 0.2265(6) 0.0486(5) 0.3293(4) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.2404 0.0013 0.3407 0.083 Uiso 1 1 calc R . . . .
C61 C 0.2485(5) 0.1054(5) 0.3639(4) 0.063(2) Uani 1 1 d . . . . .
C62 C 0.1572(4) 0.2606(5) 0.2783(3) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.1873 0.2950 0.3042 0.053 Uiso 1 1 calc R . . . .
C63 C 0.0639(5) 0.2735(5) 0.2781(4) 0.068(3) Uani 1 1 d . . . . .
H63A H 0.0325 0.2393 0.2541 0.102 Uiso 1 1 calc GR . . . .
H63B H 0.0499 0.3222 0.2660 0.102 Uiso 1 1 calc GR . . . .
H63C H 0.0504 0.2671 0.3141 0.102 Uiso 1 1 calc GR . . . .
C64 C 0.1793(5) 0.2790(5) 0.2231(3) 0.058(2) Uani 1 1 d . . . . .
H64A H 0.2380 0.2710 0.2229 0.087 Uiso 1 1 calc GR . . . .
H64B H 0.1662 0.3293 0.2151 0.087 Uiso 1 1 calc GR . . . .
H64C H 0.1476 0.2486 0.1963 0.087 Uiso 1 1 calc GR . . . .
C65 C 0.2990(7) 0.0909(5) 0.4182(4) 0.079(3) Uani 1 1 d . . . . .
H65 H 0.2989 0.1353 0.4399 0.094 Uiso 1 1 calc R . . . .
C66 C 0.3874(6) 0.0732(6) 0.4131(4) 0.094(4) Uani 1 1 d . . . . .
H66A H 0.3889 0.0321 0.3894 0.142 Uiso 1 1 calc GR . . . .
H66B H 0.4173 0.0616 0.4481 0.142 Uiso 1 1 calc GR . . . .
H66C H 0.4132 0.1144 0.3984 0.142 Uiso 1 1 calc GR . . . .
C67 C 0.2624(7) 0.0307(7) 0.4480(4) 0.104(4) Uani 1 1 d . . . . .
H67A H 0.2052 0.0420 0.4513 0.157 Uiso 1 1 calc GR . . . .
H67B H 0.2940 0.0256 0.4835 0.157 Uiso 1 1 calc GR . . . .
H67C H 0.2646 -0.0142 0.4285 0.157 Uiso 1 1 calc GR . . . .
Si2 Si -0.0325(4) 0.1144(4) 0.4102(3) 0.0656(16) Uani 0.5 1 d . . P E 1
C19 C -0.0081(17) 0.0182(14) 0.3839(10) 0.138(10) Uani 0.5 1 d . U P E 1
H19A H -0.0367 0.0138 0.3484 0.208 Uiso 0.5 1 d R . P E 1
H19B H -0.0273 -0.0179 0.4060 0.208 Uiso 0.5 1 d R . P E 1
H19C H 0.0497 0.0123 0.3835 0.208 Uiso 0.5 1 d R . P E 1
Si3 Si -0.0496(3) 0.1612(4) 0.4218(2) 0.0592(14) Uani 0.5 1 d . . P E 2
C16 C -0.1023(11) 0.2434(12) 0.4381(9) 0.091(7) Uani 0.5 1 d . U P E 2
H16A H -0.0708 0.2661 0.4692 0.137 Uiso 0.5 1 calc GR . P E 2
H16B H -0.1573 0.2314 0.4458 0.137 Uiso 0.5 1 calc GR . P E 2
H16C H -0.1068 0.2763 0.4079 0.137 Uiso 0.5 1 calc GR . P E 2
Cl1 Cl 0.19588(11) 0.55840(12) 0.56101(9) 0.0558(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2149(2) 0.45389(15) 0.64462(9) 0.0930(9) Uani 1 1 d . . . . .
C68 C 0.2212(4) 0.4694(4) 0.5772(3) 0.0446(19) Uani 1 1 d . . . . .
H68A H 0.2776 0.4592 0.5700 0.054 Uiso 1 1 calc R . . . .
H68B H 0.1830 0.4371 0.5549 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 2.9928(3) . ?
Au1 N1 2.049(5) . ?
Au1 C1 1.938(6) . ?
Au2 N2 2.055(5) . ?
Au2 C2 1.966(7) 3_666 ?
Au3 Au4 2.9824(4) . ?
Au3 N3 2.032(5) . ?
Au3 C1 2.197(6) . ?
Au3 C2 2.179(7) . ?
Au4 S1 2.2586(17) . ?
Au4 N4 2.038(5) . ?
S1 C9 1.853(7) . ?
S1 C12 1.825(9) . ?
Si1 C5 1.826(8) . ?
Si1 C13 1.867(9) . ?
Si1 C14 1.866(8) . ?
Si1 C15 1.862(9) . ?
N1 C3 1.326(7) . ?
N1 C20 1.448(8) . ?
N2 C3 1.331(8) . ?
N2 C32 1.441(7) . ?
N3 C6 1.317(8) . ?
N3 C44 1.435(7) . ?
N4 C6 1.329(8) . ?
N4 C56 1.437(9) . ?
C1 C2 1.264(9) . ?
C2 Au2 1.966(7) 3_666 ?
C3 C4 1.439(10) . ?
C4 C5 1.200(9) . ?
C6 C7 1.454(9) . ?
C7 C8 1.195(9) . ?
C8 Si2 1.918(10) . ?
C8 Si3 1.830(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.548(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.502(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C17 Si2 1.831(13) . ?
C17 Si3 1.791(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 Si2 1.747(15) . ?
C18 Si3 1.708(13) . ?
C20 C21 1.415(9) . ?
C20 C25 1.411(11) . ?
C21 C22 1.384(10) . ?
C21 C26 1.495(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(10) . ?
C25 C29 1.516(11) . ?
C26 H26 1.0000 . ?
C26 C27 1.507(11) . ?
C26 C28 1.529(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.538(11) . ?
C29 C31 1.521(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.404(9) . ?
C32 C37 1.391(10) . ?
C33 C34 1.397(9) . ?
C33 C38 1.499(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(9) . ?
C37 C41 1.507(10) . ?
C38 H38 1.0000 . ?
C38 C39 1.537(11) . ?
C38 C40 1.552(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.511(10) . ?
C41 C43 1.532(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.381(9) . ?
C44 C49 1.409(9) . ?
C45 C46 1.397(8) . ?
C45 C50 1.513(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(8) . ?
C49 C53 1.514(10) . ?
C50 H50 1.0000 . ?
C50 C51 1.525(10) . ?
C50 C52 1.528(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.523(10) . ?
C53 C55 1.537(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.405(10) . ?
C56 C61 1.376(11) . ?
C57 C58 1.413(10) . ?
C57 C62 1.504(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.396(12) . ?
C61 C65 1.532(13) . ?
C62 H62 1.0000 . ?
C62 C63 1.555(10) . ?
C62 C64 1.541(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.517(13) . ?
C65 C67 1.531(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
Si2 C19 1.98(3) . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9604 . ?
C19 H19C 0.9605 . ?
Si3 C16 1.843(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 C68 1.754(8) . ?
Cl2 C68 1.759(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
N1 Au1 Au2 80.85(14) . . ?
C1 Au1 Au2 101.65(18) . . ?
C1 Au1 N1 177.3(2) . . ?
N2 Au2 Au1 80.48(14) . . ?
C2 Au2 Au1 102.98(17) 3_666 . ?
C2 Au2 N2 176.5(2) 3_666 . ?
N3 Au3 Au4 79.50(13) . . ?
N3 Au3 C1 159.6(2) . . ?
N3 Au3 C2 161.7(2) . . ?
C1 Au3 Au4 111.41(15) . . ?
C2 Au3 Au4 107.47(16) . . ?
C2 Au3 C1 33.6(2) . . ?
S1 Au4 Au3 106.61(5) . . ?
N4 Au4 Au3 82.58(15) . . ?
N4 Au4 S1 170.70(16) . . ?
C9 S1 Au4 110.9(3) . . ?
C12 S1 Au4 110.0(2) . . ?
C12 S1 C9 94.3(4) . . ?
C5 Si1 C13 104.1(4) . . ?
C5 Si1 C14 110.5(4) . . ?
C5 Si1 C15 106.2(4) . . ?
C14 Si1 C13 113.5(4) . . ?
C15 Si1 C13 112.9(4) . . ?
C15 Si1 C14 109.3(4) . . ?
C3 N1 Au1 126.6(4) . . ?
C3 N1 C20 116.6(5) . . ?
C20 N1 Au1 115.7(4) . . ?
C3 N2 Au2 127.1(4) . . ?
C3 N2 C32 118.5(5) . . ?
C32 N2 Au2 114.5(4) . . ?
C6 N3 Au3 128.6(4) . . ?
C6 N3 C44 118.5(5) . . ?
C44 N3 Au3 112.9(4) . . ?
C6 N4 Au4 124.1(5) . . ?
C6 N4 C56 119.6(6) . . ?
C56 N4 Au4 116.2(4) . . ?
Au1 C1 Au3 121.0(3) . . ?
C2 C1 Au1 166.4(5) . . ?
C2 C1 Au3 72.4(4) . . ?
Au2 C2 Au3 118.5(3) 3_666 . ?
C1 C2 Au2 167.4(6) . 3_666 ?
C1 C2 Au3 74.0(4) . . ?
N1 C3 N2 123.6(6) . . ?
N1 C3 C4 118.4(6) . . ?
N2 C3 C4 118.0(6) . . ?
C5 C4 C3 177.8(9) . . ?
C4 C5 Si1 175.2(7) . . ?
N3 C6 N4 125.2(6) . . ?
N3 C6 C7 117.8(5) . . ?
N4 C6 C7 116.9(6) . . ?
C8 C7 C6 177.1(8) . . ?
C7 C8 Si2 168.4(8) . . ?
C7 C8 Si3 161.2(8) . . ?
S1 C9 H9A 110.6 . . ?
S1 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 S1 105.5(6) . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.4(7) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
C10 C11 C12 106.5(6) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
S1 C12 H12A 111.0 . . ?
S1 C12 H12B 111.0 . . ?
C11 C12 S1 103.9(5) . . ?
C11 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
Si3 C17 H17D 109.5 . . ?
Si3 C17 H17E 109.5 . . ?
Si3 C17 H17F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
Si3 C18 H18D 109.5 . . ?
Si3 C18 H18E 109.5 . . ?
Si3 C18 H18F 109.5 . . ?
C21 C20 N1 119.2(7) . . ?
C25 C20 N1 119.0(6) . . ?
C25 C20 C21 121.8(7) . . ?
C20 C21 C26 120.0(6) . . ?
C22 C21 C20 117.8(7) . . ?
C22 C21 C26 122.1(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(8) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(9) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C29 122.2(7) . . ?
C24 C25 C20 117.0(7) . . ?
C24 C25 C29 120.7(8) . . ?
C21 C26 H26 109.0 . . ?
C21 C26 C27 111.0(7) . . ?
C21 C26 C28 112.2(8) . . ?
C27 C26 H26 109.0 . . ?
C27 C26 C28 106.4(8) . . ?
C28 C26 H26 109.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.1 . . ?
C25 C29 C30 111.6(6) . . ?
C25 C29 C31 111.8(8) . . ?
C30 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C31 C29 C30 111.8(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N2 119.6(6) . . ?
C37 C32 N2 118.3(6) . . ?
C37 C32 C33 122.0(6) . . ?
C32 C33 C38 121.4(6) . . ?
C34 C33 C32 117.7(7) . . ?
C34 C33 C38 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(7) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(7) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C36 117.4(6) . . ?
C32 C37 C41 122.6(6) . . ?
C36 C37 C41 119.9(7) . . ?
C33 C38 H38 107.1 . . ?
C33 C38 C39 114.5(7) . . ?
C33 C38 C40 110.8(6) . . ?
C39 C38 H38 107.1 . . ?
C39 C38 C40 109.7(7) . . ?
C40 C38 H38 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41 107.3 . . ?
C37 C41 C42 111.2(6) . . ?
C37 C41 C43 112.6(6) . . ?
C42 C41 H41 107.3 . . ?
C42 C41 C43 111.0(7) . . ?
C43 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 119.6(6) . . ?
C45 C44 C49 122.3(6) . . ?
C49 C44 N3 118.0(5) . . ?
C44 C45 C46 118.1(6) . . ?
C44 C45 C50 122.4(5) . . ?
C46 C45 C50 119.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(6) . . ?
C49 C48 H48 119.0 . . ?
C44 C49 C53 122.3(5) . . ?
C48 C49 C44 117.1(6) . . ?
C48 C49 C53 120.5(6) . . ?
C45 C50 H50 106.8 . . ?
C45 C50 C51 112.1(6) . . ?
C45 C50 C52 113.7(5) . . ?
C51 C50 H50 106.8 . . ?
C51 C50 C52 110.2(6) . . ?
C52 C50 H50 106.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 107.5 . . ?
C49 C53 C54 112.3(6) . . ?
C49 C53 C55 110.1(6) . . ?
C54 C53 H53 107.5 . . ?
C54 C53 C55 111.6(6) . . ?
C55 C53 H53 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N4 119.9(7) . . ?
C61 C56 N4 118.9(7) . . ?
C61 C56 C57 121.2(8) . . ?
C56 C57 C58 118.2(8) . . ?
C56 C57 C62 122.2(7) . . ?
C58 C57 C62 119.6(7) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.1(8) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(9) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.5(9) . . ?
C61 C60 H60 119.3 . . ?
C56 C61 C60 118.8(8) . . ?
C56 C61 C65 121.6(8) . . ?
C60 C61 C65 119.5(8) . . ?
C57 C62 H62 107.3 . . ?
C57 C62 C63 112.0(6) . . ?
C57 C62 C64 113.8(6) . . ?
C63 C62 H62 107.3 . . ?
C64 C62 H62 107.3 . . ?
C64 C62 C63 108.9(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 107.9 . . ?
C66 C65 C61 111.4(8) . . ?
C66 C65 H65 107.9 . . ?
C66 C65 C67 109.4(9) . . ?
C67 C65 C61 112.2(9) . . ?
C67 C65 H65 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C8 Si2 C19 114.5(9) . . ?
C17 Si2 C8 103.8(6) . . ?
C17 Si2 C19 108.2(10) . . ?
C18 Si2 C8 105.2(6) . . ?
C18 Si2 C17 120.9(8) . . ?
C18 Si2 C19 104.7(10) . . ?
Si2 C19 H19A 107.4 . . ?
Si2 C19 H19B 110.0 . . ?
Si2 C19 H19C 110.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 Si3 C16 110.6(8) . . ?
C17 Si3 C8 109.1(6) . . ?
C17 Si3 C16 103.3(9) . . ?
C18 Si3 C8 110.8(6) . . ?
C18 Si3 C17 125.6(8) . . ?
C18 Si3 C16 95.7(9) . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C68 Cl2 109.9(4) . . ?
Cl1 C68 H68A 109.7 . . ?
Cl1 C68 H68B 109.7 . . ?
Cl2 C68 H68A 109.7 . . ?
Cl2 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
