#------------------------------------------------------------------------------
#$Date: 2019-11-10 07:16:29 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/56/4515687.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_4515687
loop_
_publ_author_name
'Nicholls, Leo D. M.'
'Marx, Maximilian'
'Hartung, Thierry'
'González-Fernández, Elisa'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 TADDOL-Derived Cationic Phosphonites: Toward an Effective
 Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne
 Hydroarylation
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              6079
_journal_paper_doi               10.1021/acscatal.8b01374
_journal_volume                  8
_journal_year                    2018
_chemical_compound_source        dichloromethane
_chemical_formula_moiety
'2(C42 H71 Au2 Cl N2 O4 P2 S), 4(F6 Sb), C H2 Cl2, 2(H2 O)'
_chemical_formula_sum            'C85 H148 Au4 Cl4 F24 N4 O10 P4 S2 Sb4'
_chemical_formula_weight         3446.73
_chemical_name_systematic
;
 GON-GC-332
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                GON-GC-332_9059_100K
_audit_creation_date             2018-04-07
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.050(6)
_cell_angle_beta                 108.050(8)
_cell_angle_gamma                90.835(5)
_cell_formula_units_Z            1
_cell_length_a                   14.1224(13)
_cell_length_b                   14.3201(6)
_cell_length_c                   16.3265(14)
_cell_measurement_reflns_used    100953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.9999
_cell_measurement_theta_min      2.6615
_cell_volume                     2900.2(4)
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.037
_diffrn_reflns_theta_min         2.663
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_exptl_absorpt_coefficient_mu    6.227
_exptl_absorpt_correction_T_max  0.88424
_exptl_absorpt_correction_T_min  0.30172
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       plate
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.934
_refine_diff_density_min         -3.424
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         25528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0301
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22839
_reflns_number_total             25528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b01374_si_011.cif
_cod_data_source_block           8
_cod_database_code               4515687
_shelx_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.
;
_shelx_estimated_absorpt_t_min   0.2981
_shelx_estimated_absorpt_t_max   0.9127
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.19233(18) 0.94673(17) 0.67703(16) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.09312(19) 0.98986(19) 0.66553(17) 0.0150(4) Uani 1 1 d . . . . .
C3 C 0.0949(2) 1.0336(2) 0.76730(19) 0.0203(5) Uani 1 1 d . . . . .
H3A H 0.0653 1.0974 0.7798 0.024 Uiso 1 1 calc R U . . .
H3B H 0.0552 0.9851 0.7787 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2045(2) 1.0534(2) 0.83093(17) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.0002(2) 0.9108(2) 0.6024(2) 0.0214(5) Uani 1 1 d . . . . .
H5A H -0.0599 0.9446 0.5936 0.032 Uiso 1 1 calc R U . . .
H5B H -0.0068 0.8631 0.6314 0.032 Uiso 1 1 calc R U . . .
H5C H 0.0078 0.8742 0.5418 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0976(2) 1.0722(2) 0.6268(2) 0.0218(5) Uani 1 1 d . . . . .
H6A H 0.0369 1.1050 0.6241 0.033 Uiso 1 1 calc R U . . .
H6B H 0.1016 1.0416 0.5640 0.033 Uiso 1 1 calc R U . . .
H6C H 0.1571 1.1225 0.6676 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2172(3) 1.0219(3) 0.9127(2) 0.0257(6) Uani 1 1 d . . . . .
H7A H 0.2882 1.0169 0.9407 0.039 Uiso 1 1 calc R U . . .
H7B H 0.1766 0.9561 0.8909 0.039 Uiso 1 1 calc R U . . .
H7C H 0.1950 1.0724 0.9594 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2539(3) 1.1622(2) 0.8669(2) 0.0274(6) Uani 1 1 d . . . . .
H8A H 0.3243 1.1687 0.9055 0.041 Uiso 1 1 calc R U . . .
H8B H 0.2182 1.2071 0.9044 0.041 Uiso 1 1 calc R U . . .
H8C H 0.2510 1.1807 0.8141 0.041 Uiso 1 1 calc R U . . .
C9 C 0.35517(18) 0.96182(19) 0.79397(17) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.3738(2) 0.8807(2) 0.82349(19) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.4737(2) 0.8666(3) 0.8564(2) 0.0246(5) Uani 1 1 d . . . . .
H11 H 0.4891 0.8135 0.8782 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5516(2) 0.9288(3) 0.8581(2) 0.0255(5) Uani 1 1 d . . . . .
H12 H 0.6194 0.9187 0.8820 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5308(2) 1.0057(3) 0.8249(2) 0.0251(5) Uani 1 1 d . . . . .
H13 H 0.5845 1.0457 0.8241 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4321(2) 1.0252(2) 0.79257(19) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.4139(2) 1.1076(2) 0.7534(2) 0.0229(5) Uani 1 1 d . . . . .
H15 H 0.3421 1.1190 0.7431 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4316(3) 1.0766(3) 0.6596(3) 0.0323(7) Uani 1 1 d . . . . .
H16A H 0.4153 1.1294 0.6346 0.048 Uiso 1 1 calc R U . . .
H16B H 0.3885 1.0129 0.6157 0.048 Uiso 1 1 calc R U . . .
H16C H 0.5023 1.0678 0.6687 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4811(3) 1.2076(3) 0.8215(3) 0.0361(8) Uani 1 1 d . . . . .
H17A H 0.4625 1.2607 0.7972 0.054 Uiso 1 1 calc R U . . .
H17B H 0.5516 1.1997 0.8284 0.054 Uiso 1 1 calc R U . . .
H17C H 0.4722 1.2264 0.8823 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2932(2) 0.8040(2) 0.8156(2) 0.0221(5) Uani 1 1 d . . . . .
H18 H 0.2262 0.8258 0.7934 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2938(3) 0.6985(2) 0.7447(3) 0.0297(6) Uani 1 1 d . . . . .
H19A H 0.2412 0.6503 0.7411 0.045 Uiso 1 1 calc R U . . .
H19B H 0.3595 0.6766 0.7647 0.045 Uiso 1 1 calc R U . . .
H19C H 0.2811 0.7014 0.6832 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3072(3) 0.7975(3) 0.9110(3) 0.0323(7) Uani 1 1 d . . . . .
H20A H 0.2506 0.7522 0.9051 0.048 Uiso 1 1 calc R U . . .
H20B H 0.3096 0.8650 0.9570 0.048 Uiso 1 1 calc R U . . .
H20C H 0.3701 0.7712 0.9315 0.048 Uiso 1 1 calc R U . . .
C21 C 0.12648(19) 0.44033(18) 0.30992(17) 0.0148(4) Uani 1 1 d . . . . .
C22 C 0.0741(2) 0.3516(2) 0.31755(19) 0.0176(4) Uani 1 1 d . . . . .
C23 C -0.0011(2) 0.2999(2) 0.2177(2) 0.0219(5) Uani 1 1 d . . . . .
H23A H -0.0069 0.2256 0.1983 0.026 Uiso 1 1 calc R U . . .
H23B H -0.0683 0.3202 0.2151 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0373(2) 0.33222(19) 0.15237(19) 0.0191(4) Uani 1 1 d . . . . .
C25 C 0.1529(2) 0.2833(2) 0.3414(2) 0.0224(5) Uani 1 1 d . . . . .
H25A H 0.1187 0.2198 0.3351 0.034 Uiso 1 1 calc R U . . .
H25B H 0.1988 0.3179 0.4056 0.034 Uiso 1 1 calc R U . . .
H25C H 0.1913 0.2689 0.2986 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0190(2) 0.3821(2) 0.3889(2) 0.0246(5) Uani 1 1 d . . . . .
H26A H -0.0244 0.3229 0.3802 0.037 Uiso 1 1 calc R U . . .
H26B H -0.0221 0.4345 0.3798 0.037 Uiso 1 1 calc R U . . .
H26C H 0.0684 0.4084 0.4521 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0942(3) 0.2552(2) 0.1016(2) 0.0250(5) Uani 1 1 d . . . . .
H27A H 0.1250 0.2843 0.0684 0.037 Uiso 1 1 calc R U . . .
H27B H 0.0473 0.1942 0.0569 0.037 Uiso 1 1 calc R U . . .
H27C H 0.1467 0.2378 0.1470 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0465(2) 0.3571(2) 0.0815(2) 0.0253(6) Uani 1 1 d . . . . .
H28A H -0.0170 0.3904 0.0504 0.038 Uiso 1 1 calc R U . . .
H28B H -0.0864 0.4023 0.1135 0.038 Uiso 1 1 calc R U . . .
H28C H -0.0899 0.2946 0.0351 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1569(2) 0.49641(18) 0.19295(17) 0.0150(4) Uani 1 1 d . . . . .
C30 C 0.2500(2) 0.4790(2) 0.18097(18) 0.0173(4) Uani 1 1 d . . . . .
C31 C 0.2900(2) 0.5413(2) 0.1469(2) 0.0231(5) Uani 1 1 d . . . . .
H31 H 0.3519 0.5305 0.1360 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2403(2) 0.6186(2) 0.1289(2) 0.0243(5) Uani 1 1 d . . . . .
H32 H 0.2682 0.6596 0.1052 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1503(2) 0.6360(2) 0.1454(2) 0.0201(5) Uani 1 1 d . . . . .
H33 H 0.1182 0.6903 0.1344 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1059(2) 0.57568(19) 0.17770(17) 0.0161(4) Uani 1 1 d . . . . .
C35 C 0.0103(2) 0.6035(2) 0.19939(19) 0.0187(4) Uani 1 1 d . . . . .
H35 H -0.0146 0.5503 0.2169 0.022 Uiso 1 1 calc R U . . .
C36 C 0.0318(3) 0.7048(2) 0.2820(2) 0.0248(5) Uani 1 1 d . . . . .
H36A H -0.0303 0.7205 0.2957 0.037 Uiso 1 1 calc R U . . .
H36B H 0.0567 0.7581 0.2664 0.037 Uiso 1 1 calc R U . . .
H36C H 0.0826 0.7005 0.3367 0.037 Uiso 1 1 calc R U . . .
C37 C -0.0733(2) 0.6083(2) 0.1146(2) 0.0257(6) Uani 1 1 d . . . . .
H37A H -0.1348 0.6218 0.1300 0.039 Uiso 1 1 calc R U . . .
H37B H -0.0865 0.5437 0.0616 0.039 Uiso 1 1 calc R U . . .
H37C H -0.0518 0.6626 0.0982 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3140(2) 0.4019(2) 0.2071(2) 0.0214(5) Uani 1 1 d . . . . .
H38 H 0.2738 0.3606 0.2260 0.026 Uiso 1 1 calc R U . . .
C39 C 0.4107(2) 0.4523(3) 0.2883(2) 0.0254(5) Uani 1 1 d . . . . .
H39A H 0.4486 0.4004 0.3033 0.038 Uiso 1 1 calc R U . . .
H39B H 0.3945 0.4956 0.3427 0.038 Uiso 1 1 calc R U . . .
H39C H 0.4513 0.4935 0.2713 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3400(3) 0.3299(3) 0.1232(3) 0.0358(8) Uani 1 1 d . . . . .
H40A H 0.3705 0.2745 0.1384 0.054 Uiso 1 1 calc R U . . .
H40B H 0.3874 0.3671 0.1092 0.054 Uiso 1 1 calc R U . . .
H40C H 0.2784 0.3021 0.0688 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6074(2) 0.8604(3) 0.5983(3) 0.0301(6) Uani 1 1 d . . . . .
H41A H 0.6718 0.8382 0.5946 0.045 Uiso 1 1 calc R U . . .
H41B H 0.6198 0.9276 0.6480 0.045 Uiso 1 1 calc R U . . .
H41C H 0.5673 0.8635 0.5387 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5361(3) 0.6549(3) 0.5286(2) 0.0280(6) Uani 1 1 d . . . . .
H42A H 0.6028 0.6331 0.5404 0.042 Uiso 1 1 calc R U . . .
H42B H 0.5165 0.6658 0.4700 0.042 Uiso 1 1 calc R U . . .
H42C H 0.4870 0.6027 0.5241 0.042 Uiso 1 1 calc R U . . .
Au1 Au 0.37488(2) 0.81128(2) 0.59301(2) 0.01630(3) Uani 1 1 d . . . . .
Au2 Au 0.29294(2) 0.66204(2) 0.38730(2) 0.01624(3) Uani 1 1 d . . . . .
Cl1 Cl 0.39314(6) 0.77075(6) 0.36337(6) 0.02677(14) Uani 1 1 d . . . . .
C43 C 0.5874(11) 0.5397(8) 0.0573(8) 0.068(4) Uani 0.5 1 d . . P A -1
H43A H 0.5710 0.5645 0.1156 0.082 Uiso 0.5 1 calc R U P A -1
H43B H 0.6424 0.5886 0.0642 0.082 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 0.6290(3) 0.4225(2) 0.04196(19) 0.0645(8) Uani 0.5 1 d . . P A -1
Cl3 Cl 0.4818(3) 0.5348(3) -0.0352(2) 0.0750(9) Uani 0.5 1 d . . P A -1
F1 F 0.3094(3) 0.2935(3) 0.5817(3) 0.0728(10) Uani 1 1 d . . . . .
F2 F 0.1810(2) 0.4590(2) 0.7378(2) 0.0504(7) Uani 1 1 d . . . . .
F3 F 0.2668(3) 0.2950(2) 0.7342(2) 0.0632(10) Uani 1 1 d . . . . .
F4 F 0.3687(2) 0.4557(2) 0.7403(2) 0.0500(7) Uani 1 1 d . . . . .
F5 F 0.1253(2) 0.2938(2) 0.58247(19) 0.0519(7) Uani 1 1 d . . . . .
F6 F 0.2270(2) 0.45776(19) 0.59308(16) 0.0441(6) Uani 1 1 d . . . . .
F7 F 0.25675(16) -0.10655(18) 0.18363(19) 0.0372(5) Uani 1 1 d . . . . .
F8 F 0.04093(15) 0.03299(16) 0.12257(15) 0.0274(4) Uani 1 1 d . . . . .
F9 F 0.15377(16) 0.01194(16) 0.27622(13) 0.0288(4) Uani 1 1 d . . . . .
F10 F 0.23855(16) 0.07552(16) 0.17808(18) 0.0346(5) Uani 1 1 d . . . . .
F11 F 0.05827(14) -0.14966(13) 0.12550(14) 0.0234(3) Uani 1 1 d . . . . .
F12 F 0.1453(2) -0.08953(19) 0.02689(16) 0.0375(5) Uani 1 1 d . . . . .
N1 N 0.25184(16) 0.98242(16) 0.76243(15) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.11034(16) 0.42899(15) 0.22453(15) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.17151(17) 0.89232(17) 0.49934(15) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.218(6) 0.902(6) 0.470(5) 0.09(2) Uiso 1 1 d . . . . .
O2 O 0.14133(16) 0.76326(15) 0.56483(16) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.12452(17) 0.59121(15) 0.45707(15) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.128(4) 0.675(4) 0.513(4) 0.052(16) Uiso 1 1 d . . . . .
O4 O 0.28136(18) 0.50270(18) 0.47225(16) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.261(5) 0.454(5) 0.468(5) 0.07(2) Uiso 1 1 d . . . . .
O5 O 0.2674(2) 0.9440(2) 0.41315(19) 0.0307(5) Uani 1 1 d . . . . .
H5D H 0.302(4) 0.906(4) 0.390(4) 0.033(12) Uiso 1 1 d . . . . .
H5E H 0.211(4) 0.955(4) 0.366(4) 0.046(15) Uiso 1 1 d . . . . .
P1 P 0.21686(5) 0.84928(5) 0.57624(4) 0.01387(10) Uani 1 1 d . . . . .
P2 P 0.20465(5) 0.55382(5) 0.41380(5) 0.01431(11) Uani 1 1 d . . . . .
S1 S 0.53999(5) 0.77186(6) 0.62353(5) 0.02159(12) Uani 1 1 d . . . . .
Sb1 Sb 0.24695(2) 0.37427(2) 0.66304(2) 0.02791(5) Uani 1 1 d . . . . .
Sb2 Sb 0.14853(2) -0.03787(2) 0.15022(2) 0.01691(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0500
-1.00 1.00 0.00 0.0500
1.00 1.00 -1.00 0.1100
-2.00 -1.00 1.00 0.1100
0.00 0.00 -1.00 0.0100
0.00 0.00 1.00 0.0100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 112.2(2) y
N1 C1 P1 126.19(18) y
C2 C1 P1 121.60(17) y
C1 C2 C5 114.0(2) y
C1 C2 C6 108.2(2) y
C5 C2 C6 109.9(2) y
C1 C2 C3 101.0(2) y
C5 C2 C3 111.1(2) y
C6 C2 C3 112.4(2) y
C4 C3 C2 107.8(2) y
C4 C3 H3A 110.1 y
C2 C3 H3A 110.1 y
C4 C3 H3B 110.1 y
C2 C3 H3B 110.1 y
H3A C3 H3B 108.5 y
C7 C4 C8 109.3(2) y
C7 C4 C3 112.3(2) y
C8 C4 C3 114.0(2) y
C7 C4 N1 110.3(2) y
C8 C4 N1 110.3(2) y
C3 C4 N1 100.21(19) y
C2 C5 H5A 109.5 y
C2 C5 H5B 109.5 y
H5A C5 H5B 109.5 y
C2 C5 H5C 109.5 y
H5A C5 H5C 109.5 y
H5B C5 H5C 109.5 y
C2 C6 H6A 109.5 y
C2 C6 H6B 109.5 y
H6A C6 H6B 109.5 y
C2 C6 H6C 109.5 y
H6A C6 H6C 109.5 y
H6B C6 H6C 109.5 y
C4 C7 H7A 109.5 y
C4 C7 H7B 109.5 y
H7A C7 H7B 109.5 y
C4 C7 H7C 109.5 y
H7A C7 H7C 109.5 y
H7B C7 H7C 109.5 y
C4 C8 H8A 109.5 y
C4 C8 H8B 109.5 y
H8A C8 H8B 109.5 y
C4 C8 H8C 109.5 y
H8A C8 H8C 109.5 y
H8B C8 H8C 109.5 y
C10 C9 C14 123.2(2) y
C10 C9 N1 119.3(2) y
C14 C9 N1 117.6(2) y
C11 C10 C9 117.2(3) y
C11 C10 C18 117.9(3) y
C9 C10 C18 124.8(2) y
C10 C11 C12 121.2(3) y
C10 C11 H11 119.4 y
C12 C11 H11 119.4 y
C13 C12 C11 120.4(3) y
C13 C12 H12 119.8 y
C11 C12 H12 119.8 y
C12 C13 C14 121.2(3) y
C12 C13 H13 119.4 y
C14 C13 H13 119.4 y
C13 C14 C9 116.8(3) y
C13 C14 C15 118.6(3) y
C9 C14 C15 124.5(2) y
C14 C15 C17 111.6(3) y
C14 C15 C16 111.6(3) y
C17 C15 C16 109.0(3) y
C14 C15 H15 108.2 y
C17 C15 H15 108.2 y
C16 C15 H15 108.2 y
C15 C16 H16A 109.5 y
C15 C16 H16B 109.5 y
H16A C16 H16B 109.5 y
C15 C16 H16C 109.5 y
H16A C16 H16C 109.5 y
H16B C16 H16C 109.5 y
C15 C17 H17A 109.5 y
C15 C17 H17B 109.5 y
H17A C17 H17B 109.5 y
C15 C17 H17C 109.5 y
H17A C17 H17C 109.5 y
H17B C17 H17C 109.5 y
C10 C18 C19 111.2(3) y
C10 C18 C20 111.2(3) y
C19 C18 C20 109.2(3) y
C10 C18 H18 108.4 y
C19 C18 H18 108.4 y
C20 C18 H18 108.4 y
C18 C19 H19A 109.5 y
C18 C19 H19B 109.5 y
H19A C19 H19B 109.5 y
C18 C19 H19C 109.5 y
H19A C19 H19C 109.5 y
H19B C19 H19C 109.5 y
C18 C20 H20A 109.5 y
C18 C20 H20B 109.5 y
H20A C20 H20B 109.5 y
C18 C20 H20C 109.5 y
H20A C20 H20C 109.5 y
H20B C20 H20C 109.5 y
N2 C21 C22 112.3(2) y
N2 C21 P2 124.16(19) y
C22 C21 P2 123.55(18) y
C21 C22 C26 114.4(2) y
C21 C22 C23 101.1(2) y
C26 C22 C23 110.9(2) y
C21 C22 C25 108.5(2) y
C26 C22 C25 110.2(2) y
C23 C22 C25 111.6(2) y
C24 C23 C22 108.4(2) y
C24 C23 H23A 110.0 y
C22 C23 H23A 110.0 y
C24 C23 H23B 110.0 y
C22 C23 H23B 110.0 y
H23A C23 H23B 108.4 y
C28 C24 C27 109.5(2) y
C28 C24 C23 112.5(3) y
C27 C24 C23 113.4(2) y
C28 C24 N2 110.9(2) y
C27 C24 N2 110.4(2) y
C23 C24 N2 99.8(2) y
C22 C25 H25A 109.5 y
C22 C25 H25B 109.5 y
H25A C25 H25B 109.5 y
C22 C25 H25C 109.5 y
H25A C25 H25C 109.5 y
H25B C25 H25C 109.5 y
C22 C26 H26A 109.5 y
C22 C26 H26B 109.5 y
H26A C26 H26B 109.5 y
C22 C26 H26C 109.5 y
H26A C26 H26C 109.5 y
H26B C26 H26C 109.5 y
C24 C27 H27A 109.5 y
C24 C27 H27B 109.5 y
H27A C27 H27B 109.5 y
C24 C27 H27C 109.5 y
H27A C27 H27C 109.5 y
H27B C27 H27C 109.5 y
C24 C28 H28A 109.5 y
C24 C28 H28B 109.5 y
H28A C28 H28B 109.5 y
C24 C28 H28C 109.5 y
H28A C28 H28C 109.5 y
H28B C28 H28C 109.5 y
C30 C29 C34 123.6(2) y
C30 C29 N2 118.3(2) y
C34 C29 N2 118.1(2) y
C31 C30 C29 116.9(3) y
C31 C30 C38 117.5(3) y
C29 C30 C38 125.5(2) y
C32 C31 C30 121.0(3) y
C32 C31 H31 119.5 y
C30 C31 H31 119.5 y
C33 C32 C31 120.3(3) y
C33 C32 H32 119.9 y
C31 C32 H32 119.9 y
C32 C33 C34 121.4(3) y
C32 C33 H33 119.3 y
C34 C33 H33 119.3 y
C33 C34 C29 116.7(2) y
C33 C34 C35 118.2(2) y
C29 C34 C35 125.0(2) y
C34 C35 C36 110.8(2) y
C34 C35 C37 112.0(2) y
C36 C35 C37 109.6(2) y
C34 C35 H35 108.1 y
C36 C35 H35 108.1 y
C37 C35 H35 108.1 y
C35 C36 H36A 109.5 y
C35 C36 H36B 109.5 y
H36A C36 H36B 109.5 y
C35 C36 H36C 109.5 y
H36A C36 H36C 109.5 y
H36B C36 H36C 109.5 y
C35 C37 H37A 109.5 y
C35 C37 H37B 109.5 y
H37A C37 H37B 109.5 y
C35 C37 H37C 109.5 y
H37A C37 H37C 109.5 y
H37B C37 H37C 109.5 y
C39 C38 C30 112.2(2) y
C39 C38 C40 109.1(3) y
C30 C38 C40 111.3(3) y
C39 C38 H38 108.0 y
C30 C38 H38 108.0 y
C40 C38 H38 108.0 y
C38 C39 H39A 109.5 y
C38 C39 H39B 109.5 y
H39A C39 H39B 109.5 y
C38 C39 H39C 109.5 y
H39A C39 H39C 109.5 y
H39B C39 H39C 109.5 y
C38 C40 H40A 109.5 y
C38 C40 H40B 109.5 y
H40A C40 H40B 109.5 y
C38 C40 H40C 109.5 y
H40A C40 H40C 109.5 y
H40B C40 H40C 109.5 y
S1 C41 H41A 109.5 y
S1 C41 H41B 109.5 y
H41A C41 H41B 109.5 y
S1 C41 H41C 109.5 y
H41A C41 H41C 109.5 y
H41B C41 H41C 109.5 y
S1 C42 H42A 109.5 y
S1 C42 H42B 109.5 y
H42A C42 H42B 109.5 y
S1 C42 H42C 109.5 y
H42A C42 H42C 109.5 y
H42B C42 H42C 109.5 y
P1 Au1 S1 174.88(3) y
P1 Au1 Au2 87.507(19) y
S1 Au1 Au2 96.29(2) y
P2 Au2 Cl1 176.60(3) y
P2 Au2 Au1 94.667(19) y
Cl1 Au2 Au1 84.58(2) y
Cl3 C43 Cl2 112.7(5) y
Cl3 C43 H43A 109.1 y
Cl2 C43 H43A 109.1 y
Cl3 C43 H43B 109.1 y
Cl2 C43 H43B 109.1 y
H43A C43 H43B 107.8 y
C1 N1 C9 124.8(2) y
C1 N1 C4 113.4(2) y
C9 N1 C4 121.8(2) y
C21 N2 C29 126.0(2) y
C21 N2 C24 113.7(2) y
C29 N2 C24 120.3(2) y
P1 O1 H1 113(5) y
P1 O2 H3 128(3) y
P2 O3 H3 126(3) y
P2 O4 H4 114(5) y
H5D O5 H5E 112(5) y
O2 P1 O1 109.74(13) y
O2 P1 C1 95.90(11) y
O1 P1 C1 100.09(11) y
O2 P1 Au1 114.21(9) y
O1 P1 Au1 115.45(9) y
C1 P1 Au1 119.08(8) y
O3 P2 O4 111.08(13) y
O3 P2 C21 99.08(12) y
O4 P2 C21 101.69(12) y
O3 P2 Au2 118.52(8) y
O4 P2 Au2 107.89(9) y
C21 P2 Au2 117.24(8) y
C41 S1 C42 100.62(18) y
C41 S1 Au1 105.07(11) y
C42 S1 Au1 106.57(11) y
F4 Sb1 F5 178.15(13) y
F4 Sb1 F3 90.88(13) y
F5 Sb1 F3 90.79(13) y
F4 Sb1 F2 90.12(14) y
F5 Sb1 F2 90.67(14) y
F3 Sb1 F2 90.34(16) y
F4 Sb1 F1 90.84(18) y
F5 Sb1 F1 88.25(18) y
F3 Sb1 F1 93.69(19) y
F2 Sb1 F1 175.84(16) y
F4 Sb1 F6 88.40(12) y
F5 Sb1 F6 89.95(13) y
F3 Sb1 F6 178.65(15) y
F2 Sb1 F6 88.53(13) y
F1 Sb1 F6 87.45(16) y
F12 Sb2 F8 92.11(11) y
F12 Sb2 F11 90.42(10) y
F8 Sb2 F11 90.04(9) y
F12 Sb2 F10 91.08(11) y
F8 Sb2 F10 89.72(9) y
F11 Sb2 F10 178.49(10) y
F12 Sb2 F7 90.49(12) y
F8 Sb2 F7 177.40(11) y
F11 Sb2 F7 89.98(10) y
F10 Sb2 F7 90.19(10) y
F12 Sb2 F9 178.48(10) y
F8 Sb2 F9 89.32(9) y
F11 Sb2 F9 89.09(9) y
F10 Sb2 F9 89.42(10) y
F7 Sb2 F9 88.08(11) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.289(3) y
C1 C2 1.525(3) y
C1 P1 1.869(2) y
C2 C5 1.532(4) y
C2 C6 1.533(4) y
C2 C3 1.542(4) y
C3 C4 1.528(4) y
C3 H3A 0.9900 y
C3 H3B 0.9900 y
C4 C7 1.519(4) y
C4 C8 1.522(4) y
C4 N1 1.548(3) y
C5 H5A 0.9800 y
C5 H5B 0.9800 y
C5 H5C 0.9800 y
C6 H6A 0.9800 y
C6 H6B 0.9800 y
C6 H6C 0.9800 y
C7 H7A 0.9800 y
C7 H7B 0.9800 y
C7 H7C 0.9800 y
C8 H8A 0.9800 y
C8 H8B 0.9800 y
C8 H8C 0.9800 y
C9 C10 1.408(4) y
C9 C14 1.416(4) y
C9 N1 1.462(3) y
C10 C11 1.392(4) y
C10 C18 1.513(4) y
C11 C12 1.394(5) y
C11 H11 0.9500 y
C12 C13 1.389(5) y
C12 H12 0.9500 y
C13 C14 1.400(4) y
C13 H13 0.9500 y
C14 C15 1.522(4) y
C15 C17 1.533(4) y
C15 C16 1.536(5) y
C15 H15 1.0000 y
C16 H16A 0.9800 y
C16 H16B 0.9800 y
C16 H16C 0.9800 y
C17 H17A 0.9800 y
C17 H17B 0.9800 y
C17 H17C 0.9800 y
C18 C19 1.540(5) y
C18 C20 1.547(5) y
C18 H18 1.0000 y
C19 H19A 0.9800 y
C19 H19B 0.9800 y
C19 H19C 0.9800 y
C20 H20A 0.9800 y
C20 H20B 0.9800 y
C20 H20C 0.9800 y
C21 N2 1.289(3) y
C21 C22 1.523(4) y
C21 P2 1.883(3) y
C22 C26 1.536(4) y
C22 C23 1.540(4) y
C22 C25 1.544(4) y
C23 C24 1.533(4) y
C23 H23A 0.9900 y
C23 H23B 0.9900 y
C24 C28 1.524(4) y
C24 C27 1.527(4) y
C24 N2 1.551(3) y
C25 H25A 0.9800 y
C25 H25B 0.9800 y
C25 H25C 0.9800 y
C26 H26A 0.9800 y
C26 H26B 0.9800 y
C26 H26C 0.9800 y
C27 H27A 0.9800 y
C27 H27B 0.9800 y
C27 H27C 0.9800 y
C28 H28A 0.9800 y
C28 H28B 0.9800 y
C28 H28C 0.9800 y
C29 C30 1.401(4) y
C29 C34 1.409(4) y
C29 N2 1.476(3) y
C30 C31 1.399(4) y
C30 C38 1.531(4) y
C31 C32 1.390(4) y
C31 H31 0.9500 y
C32 C33 1.388(4) y
C32 H32 0.9500 y
C33 C34 1.391(4) y
C33 H33 0.9500 y
C34 C35 1.522(4) y
C35 C36 1.530(4) y
C35 C37 1.540(4) y
C35 H35 1.0000 y
C36 H36A 0.9800 y
C36 H36B 0.9800 y
C36 H36C 0.9800 y
C37 H37A 0.9800 y
C37 H37B 0.9800 y
C37 H37C 0.9800 y
C38 C39 1.519(4) y
C38 C40 1.543(4) y
C38 H38 1.0000 y
C39 H39A 0.9800 y
C39 H39B 0.9800 y
C39 H39C 0.9800 y
C40 H40A 0.9800 y
C40 H40B 0.9800 y
C40 H40C 0.9800 y
C41 S1 1.808(3) y
C41 H41A 0.9800 y
C41 H41B 0.9800 y
C41 H41C 0.9800 y
C42 S1 1.814(3) y
C42 H42A 0.9800 y
C42 H42B 0.9800 y
C42 H42C 0.9800 y
Au1 P1 2.2616(7) y
Au1 S1 2.3504(7) y
Au1 Au2 3.0902(4) y
Au2 P2 2.2143(7) y
Au2 Cl1 2.3008(7) y
C43 Cl3 1.742(12) y
C43 Cl2 1.745(12) y
C43 H43A 0.9900 y
C43 H43B 0.9900 y
F1 Sb1 1.879(4) y
F2 Sb1 1.872(3) y
F3 Sb1 1.862(2) y
F4 Sb1 1.857(3) y
F5 Sb1 1.861(3) y
F6 Sb1 1.899(2) y
F7 Sb2 1.874(2) y
F8 Sb2 1.8686(18) y
F9 Sb2 1.896(2) y
F10 Sb2 1.8737(19) y
F11 Sb2 1.8729(17) y
F12 Sb2 1.864(2) y
O1 P1 1.561(2) y
O1 H1 0.95(8) y
O2 P1 1.537(2) y
O2 H3 1.21(6) y
O3 P2 1.519(2) y
O3 H3 1.21(6) y
O4 P2 1.582(2) y
O4 H4 0.73(7) y
O5 H5D 0.80(5) y
O5 H5E 0.99(6) y
