#------------------------------------------------------------------------------
#$Date: 2017-07-28 04:21:06 +0300 (Fri, 28 Jul 2017) $
#$Revision: 199376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/05/7120506.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_7120506
loop_
_publ_author_name
'Feuerstein, Thomas J.'
'Poß, Marieke'
'Seifert, Tim P.'
'Bestgen, Sebastian'
'Feldmann, Claus'
'Roesky, Peter W.'
_publ_section_title
;
 A highly luminescent octanuclear gold(i) carbide cluster
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04171C
_journal_year                    2017
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4652(3)
_cell_length_b                   18.7339(3)
_cell_length_c                   25.4701(5)
_cell_measurement_reflns_used    36852
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      1.62
_cell_volume                     7775.2(2)
_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)'
_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_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_source                   'Mo LFF Sealed Tube'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_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
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.136
_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_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0355
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10729
_reflns_number_total             15225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04171c3.cif
_cod_data_source_block           tf048
_cod_database_code               7120506
_shelxl_version_number           2014-7
_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, 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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
