#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:33:04 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/91/7049168.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_7049168
loop_
_publ_author_name
'Niermeier, Philipp'
'Wickemeyer, Lucas'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Goett-Zink, Lukas'
'Kottke, Tilman'
'Mitzel, Norbert W.'
_publ_section_title
;
 Aurophilicity in action: stepwise formation of dinuclear Au(i)
 macrocycles with rigid 1,8-dialkynylanthracenes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4109
_journal_page_last               4113
_journal_paper_doi               10.1039/c8dt04783a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C84 H124 Au4 P4'
_chemical_formula_sum            'C84 H124 Au4 P4'
_chemical_formula_weight         2045.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-13 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                117.469(11)
_cell_angle_beta                 97.066(10)
_cell_angle_gamma                96.219(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2609(13)
_cell_length_b                   14.3119(17)
_cell_length_c                   14.3796(12)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.7930
_cell_measurement_theta_min      3.5040
_cell_volume                     2004.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -15.00   1.00   27.61    --  -42.08 -57.00  90.00   76
  2  ω   -118.00  -5.00   1.00   27.61    --  -42.08 -19.00 150.00  113
  3  ω    -51.00  29.00   1.00   27.61    --  -42.08  38.00 -30.00   80
  4  ω     84.00 125.00   1.00   27.61    --   42.08-178.00 -30.00   41
  5  ω     58.00 123.00   1.00   27.61    --   42.08 178.00 120.00   65
  6  ω     72.00 114.00   1.00   90.00    --  108.91 -45.00  90.00   42
  7  ω     85.00 178.00   1.00   90.00    --  108.91  30.00 -90.00   93
  8  ω     45.00 134.00   1.00   90.00    --  108.91 -61.00-180.00   89
  9  ω     28.00 103.00   1.00   90.00    --  108.91 -94.00 150.00   75
 10  ω     53.00 121.00   1.00   90.00    --  108.91-125.00  30.00   68
 11  ω     94.00 173.00   1.00   90.00    --  108.91 125.00-180.00   79
 12  ω    106.00 131.00   1.00   90.00    --  108.91 125.00  60.00   25
 13  ω    150.00 175.00   1.00   90.00    --  108.91 125.00  60.00   25
 14  ω     78.00 154.00   1.00   90.00    --  108.91  77.00   0.00   76
 15  ω     93.00 120.00   1.00   90.00    --  108.91-125.00-120.00   27
 16  ω     86.00 163.00   1.00   90.00    --  108.91  61.00 150.00   77
 17  ω     94.00 142.00   1.00   90.00    --  108.91 125.00  90.00   48
 18  ω    109.00 178.00   1.00   90.00    --  108.91 125.00-150.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430372000
_diffrn_orient_matrix_UB_12      -0.0692502000
_diffrn_orient_matrix_UB_13      0.0500057000
_diffrn_orient_matrix_UB_21      0.1293987000
_diffrn_orient_matrix_UB_22      0.0273346000
_diffrn_orient_matrix_UB_23      0.0661521000
_diffrn_orient_matrix_UB_31      -0.0331592000
_diffrn_orient_matrix_UB_32      0.0985478000
_diffrn_orient_matrix_UB_33      0.0910319000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13679
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.104
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.506
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.016
_refine_diff_density_max         3.634
_refine_diff_density_min         -4.846
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0648
_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)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5119
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04783a2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7049167--7049169.cif.'
_cod_database_code               7049168
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C48 H99 Au2'
_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.
;
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.20
_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 Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C)
;
_olex2_date_sample_data_collection 2018-01-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.622
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
Au1 Au 0.66519(4) 0.38533(5) 0.44094(5) 0.03170(16) Uani 1 1 d .
Au2 Au 0.63672(4) 0.36102(5) 0.21705(5) 0.03644(18) Uani 1 1 d .
P1 P 0.7992(3) 0.2731(3) 0.1845(3) 0.0345(7) Uani 1 1 d .
P2 P 0.4748(3) 0.4499(3) 0.2358(3) 0.0393(8) Uani 1 1 d .
C1 C 0.9188(12) 0.7000(12) 0.5228(11) 0.035(3) Uani 1 1 d .
C2 C 0.8770(11) 0.8030(11) 0.5585(10) 0.032(3) Uani 1 1 d .
C3 C 0.7561(11) 0.8112(11) 0.5739(10) 0.031(3) Uani 1 1 d .
H3 H 0.703293 0.752441 0.566371 0.038 Uiso 1 1 calc R
C4 C 0.7159(11) 0.9093(12) 0.6007(11) 0.036(3) Uani 1 1 d .
C5 C 0.5907(12) 0.9165(12) 0.6094(11) 0.035(3) Uani 1 1 d .
C6 C 0.5527(13) 1.0124(13) 0.6282(13) 0.045(4) Uani 1 1 d .
H6 H 0.471743 1.017800 0.632372 0.054 Uiso 1 1 calc R
C7 C 0.6349(13) 1.1012(12) 0.6409(15) 0.050(4) Uani 1 1 d .
H7 H 0.606769 1.163365 0.651347 0.060 Uiso 1 1 calc R
C8 C 0.7556(13) 1.0972(12) 0.6382(14) 0.046(4) Uani 1 1 d .
H8 H 0.809695 1.157988 0.651771 0.055 Uiso 1 1 calc R
C9 C 0.7975(13) 1.0010(13) 0.6147(12) 0.041(3) Uani 1 1 d .
C10 C 0.9204(12) 0.9918(12) 0.6049(12) 0.039(3) Uani 1 1 d .
H10 H 0.975354 1.051744 0.617717 0.047 Uiso 1 1 calc R
C11 C 0.9605(12) 0.8955(12) 0.5768(12) 0.038(3) Uani 1 1 d .
C12 C 1.0811(12) 0.8854(12) 0.5579(12) 0.040(3) Uani 1 1 d .
H12 H 1.135224 0.945160 0.568966 0.048 Uiso 1 1 calc R
C13 C 1.1180(12) 0.7890(13) 0.5237(13) 0.044(4) Uani 1 1 d .
H13 H 1.196274 0.782635 0.510239 0.053 Uiso 1 1 calc R
C14 C 1.0357(11) 0.6985(12) 0.5089(11) 0.036(3) Uani 1 1 d .
H14 H 1.063694 0.634337 0.488543 0.043 Uiso 1 1 calc R
C15 C 0.8373(9) 0.6047(10) 0.5001(10) 0.027(3) Uani 1 1 d .
C16 C 0.7716(10) 0.5245(10) 0.4770(10) 0.029(3) Uani 1 1 d .
C17 C 0.5062(11) 0.8275(12) 0.5960(11) 0.037(3) Uani 1 1 d .
C18 C 0.4386(11) 0.7496(10) 0.5855(10) 0.028(3) Uani 1 1 d .
C19 C 0.9437(12) 0.3548(11) 0.2695(11) 0.037(3) Uani 1 1 d .
H19A H 0.931107 0.393699 0.342211 0.044 Uiso 1 1 calc R
H19B H 0.999609 0.307419 0.268437 0.044 Uiso 1 1 calc R
C20 C 1.0047(11) 0.4358(12) 0.2397(13) 0.042(3) Uani 1 1 d .
H20A H 1.079784 0.475298 0.291404 0.051 Uiso 1 1 calc R
H20B H 1.026396 0.396274 0.170525 0.051 Uiso 1 1 calc R
C21 C 0.9297(13) 0.5160(13) 0.2349(13) 0.045(4) Uani 1 1 d .
H21A H 0.858503 0.477695 0.178078 0.054 Uiso 1 1 calc R
H21B H 0.901445 0.551572 0.301676 0.054 Uiso 1 1 calc R
C22 C 0.9987(16) 0.5994(15) 0.2158(16) 0.058(5) Uani 1 1 d .
H22A H 1.020120 0.565483 0.146682 0.087 Uiso 1 1 calc GR
H22B H 1.071378 0.635386 0.269794 0.087 Uiso 1 1 calc GR
H22C H 0.948618 0.650502 0.218780 0.087 Uiso 1 1 calc GR
C23 C 0.8247(12) 0.2218(13) 0.0478(11) 0.041(3) Uani 1 1 d .
H23A H 0.750258 0.175365 -0.001014 0.049 Uiso 1 1 calc R
H23B H 0.841124 0.281795 0.034068 0.049 Uiso 1 1 calc R
C24 C 0.9300(12) 0.1589(14) 0.0226(14) 0.058(5) Uani 1 1 d .
H24A H 0.910784 0.095101 0.029745 0.070 Uiso 1 1 calc R
H24B H 1.003650 0.202921 0.074401 0.070 Uiso 1 1 calc R
C25 C 0.9544(15) 0.1249(18) -0.0941(14) 0.063(5) Uani 1 1 d .
H25A H 1.000377 0.067309 -0.114609 0.076 Uiso 1 1 calc R
H25B H 0.876995 0.097878 -0.143994 0.076 Uiso 1 1 calc R
C26 C 1.018(2) 0.210(2) -0.101(2) 0.086(7) Uani 1 1 d .
H26A H 1.035689 0.184389 -0.171673 0.129 Uiso 1 1 calc GR
H26B H 1.093398 0.239129 -0.049603 0.129 Uiso 1 1 calc GR
H26C H 0.970058 0.264497 -0.087122 0.129 Uiso 1 1 calc GR
C27 C 0.7799(12) 0.1606(11) 0.2096(12) 0.039(3) Uani 1 1 d .
H27A H 0.847515 0.123614 0.190488 0.046 Uiso 1 1 calc R
H27B H 0.784178 0.187737 0.285638 0.046 Uiso 1 1 calc R
C28 C 0.6613(13) 0.0794(11) 0.1498(12) 0.039(3) Uani 1 1 d .
H28A H 0.593293 0.115192 0.171238 0.047 Uiso 1 1 calc R
H28B H 0.655016 0.053910 0.073798 0.047 Uiso 1 1 calc R
C29 C 0.6512(14) -0.0161(15) 0.1697(15) 0.055(4) Uani 1 1 d .
H29A H 0.660202 0.009224 0.245893 0.066 Uiso 1 1 calc R
H29B H 0.717115 -0.053864 0.145577 0.066 Uiso 1 1 calc R
C30 C 0.5298(16) -0.0938(14) 0.1123(15) 0.061(5) Uani 1 1 d .
H30A H 0.522162 -0.121925 0.036574 0.091 Uiso 1 1 calc GR
H30B H 0.464132 -0.056776 0.135517 0.091 Uiso 1 1 calc GR
H30C H 0.526765 -0.151708 0.128918 0.091 Uiso 1 1 calc GR
C31 C 0.5245(14) 0.5922(15) 0.3202(15) 0.055(4) Uani 1 1 d .
H31A H 0.457003 0.628084 0.316966 0.066 Uiso 1 1 calc R
H31B H 0.548647 0.607220 0.393605 0.066 Uiso 1 1 calc R
C32 C 0.6356(12) 0.6391(11) 0.2861(13) 0.043(3) Uani 1 1 d .
H32A H 0.711267 0.636891 0.324748 0.051 Uiso 1 1 calc R
H32B H 0.632536 0.593808 0.210437 0.051 Uiso 1 1 calc R
C33 C 0.6354(14) 0.7537(13) 0.3079(14) 0.049(4) Uani 1 1 d .
H33A H 0.565162 0.755009 0.262402 0.059 Uiso 1 1 calc R
H33B H 0.628886 0.797842 0.381664 0.059 Uiso 1 1 calc R
C34 C 0.7509(16) 0.7997(16) 0.2870(18) 0.067(5) Uani 1 1 d .
H34A H 0.755800 0.757796 0.213253 0.100 Uiso 1 1 calc GR
H34B H 0.820525 0.797997 0.331563 0.100 Uiso 1 1 calc GR
H34C H 0.749359 0.872474 0.302892 0.100 Uiso 1 1 calc GR
C35 C 0.3580(12) 0.4150(13) 0.2969(12) 0.042(3) Uani 1 1 d .
H35A H 0.397276 0.416967 0.361840 0.051 Uiso 1 1 calc R
H35B H 0.307259 0.469200 0.317060 0.051 Uiso 1 1 calc R
C36 C 0.2753(13) 0.3041(14) 0.2255(14) 0.048(4) Uani 1 1 d .
H36A H 0.217273 0.293043 0.265662 0.058 Uiso 1 1 calc R
H36B H 0.229420 0.305121 0.164393 0.058 Uiso 1 1 calc R
C37 C 0.3402(13) 0.2091(13) 0.1847(13) 0.048(4) Uani 1 1 d .
H37A H 0.390172 0.213732 0.136079 0.057 Uiso 1 1 calc R
H37B H 0.393335 0.211153 0.244326 0.057 Uiso 1 1 calc R
C38 C 0.2502(14) 0.1054(13) 0.1280(15) 0.057(5) Uani 1 1 d .
H38A H 0.208588 0.096973 0.061379 0.085 Uiso 1 1 calc GR
H38B H 0.192108 0.106039 0.171745 0.085 Uiso 1 1 calc GR
H38C H 0.292271 0.046958 0.114510 0.085 Uiso 1 1 calc GR
C39 C 0.3976(13) 0.4363(16) 0.1072(13) 0.052(4) Uani 1 1 d .
H39A H 0.455278 0.468946 0.080922 0.062 Uiso 1 1 calc R
H39B H 0.374743 0.360702 0.055564 0.062 Uiso 1 1 calc R
C40 C 0.2839(15) 0.4869(17) 0.1132(15) 0.058(5) Uani 1 1 d .
H40A H 0.213720 0.435606 0.104070 0.069 Uiso 1 1 calc R
H40B H 0.293542 0.548888 0.183176 0.069 Uiso 1 1 calc R
C41 C 0.2619(14) 0.5207(16) 0.0288(15) 0.058(5) Uani 1 1 d .
H41A H 0.178329 0.531298 0.021104 0.070 Uiso 1 1 calc R
H41B H 0.270556 0.462590 -0.038759 0.070 Uiso 1 1 calc R
C42 C 0.3463(15) 0.6231(16) 0.0504(15) 0.065(5) Uani 1 1 d .
H42A H 0.336576 0.630773 -0.012865 0.097 Uiso 1 1 calc GR
H42B H 0.429331 0.618475 0.069656 0.097 Uiso 1 1 calc GR
H42C H 0.325863 0.684011 0.107803 0.097 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 -5 -4 0.0088
-1 5 4 0.0088
1 0 0 0.0213
-1 0 0 0.0213
0 -1 1 0.0082
0 1 -1 0.0082
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
C16 Au1 Au2 81.5(4) . .
C18 Au1 Au2 101.8(3) 2_666 .
C18 Au1 C16 176.6(5) 2_666 .
P1 Au2 Au1 91.18(9) . .
P1 Au2 P2 174.88(13) . .
P2 Au2 Au1 93.84(10) . .
C19 P1 Au2 114.1(5) . .
C19 P1 C23 105.3(7) . .
C23 P1 Au2 114.0(5) . .
C27 P1 Au2 111.4(4) . .
C27 P1 C19 104.4(7) . .
C27 P1 C23 107.0(7) . .
C31 P2 Au2 111.3(5) . .
C31 P2 C35 103.7(7) . .
C31 P2 C39 104.2(9) . .
C35 P2 Au2 116.5(5) . .
C35 P2 C39 107.4(7) . .
C39 P2 Au2 112.6(5) . .
C14 C1 C2 117.4(13) . .
C14 C1 C15 121.6(13) . .
C15 C1 C2 121.0(11) . .
C3 C2 C1 120.9(12) . .
C3 C2 C11 120.1(12) . .
C11 C2 C1 119.0(12) . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.7(13) . .
C4 C3 H3 120.2 . .
C3 C4 C5 120.2(13) . .
C3 C4 C9 120.5(12) . .
C9 C4 C5 119.2(13) . .
C6 C5 C4 118.3(14) . .
C6 C5 C17 120.4(12) . .
C17 C5 C4 121.2(13) . .
C5 C6 H6 119.4 . .
C5 C6 C7 121.2(13) . .
C7 C6 H6 119.4 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.1(14) . .
C8 C7 H7 119.5 . .
C7 C8 H8 120.0 . .
C7 C8 C9 119.9(14) . .
C9 C8 H8 120.0 . .
C8 C9 C4 120.1(13) . .
C8 C9 C10 121.7(14) . .
C10 C9 C4 118.3(14) . .
C9 C10 H10 119.1 . .
C11 C10 C9 121.7(14) . .
C11 C10 H10 119.1 . .
C10 C11 C2 119.5(12) . .
C10 C11 C12 120.8(14) . .
C12 C11 C2 119.5(13) . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.7(14) . .
C13 C12 H12 119.6 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.4(12) . .
C14 C13 H13 120.3 . .
C1 C14 C13 123.9(13) . .
C1 C14 H14 118.0 . .
C13 C14 H14 118.0 . .
C16 C15 C1 177.0(14) . .
C15 C16 Au1 177.3(11) . .
C18 C17 C5 177.0(15) . .
C17 C18 Au1 175.3(12) . 2_666
P1 C19 H19A 108.3 . .
P1 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
C20 C19 P1 116.0(10) . .
C20 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
C19 C20 H20A 108.3 . .
C19 C20 H20B 108.3 . .
H20A C20 H20B 107.4 . .
C21 C20 C19 116.1(12) . .
C21 C20 H20A 108.3 . .
C21 C20 H20B 108.3 . .
C20 C21 H21A 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C22 C21 C20 113.4(13) . .
C22 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
P1 C23 H23A 108.5 . .
P1 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C24 C23 P1 115.1(11) . .
C24 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C23 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
C23 C24 C25 112.5(16) . .
H24A C24 H24B 107.8 . .
C25 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C24 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C26 C25 C24 112.5(19) . .
C26 C25 H25A 109.1 . .
C26 C25 H25B 109.1 . .
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 . .
P1 C27 H27A 108.4 . .
P1 C27 H27B 108.4 . .
H27A C27 H27B 107.5 . .
C28 C27 P1 115.5(11) . .
C28 C27 H27A 108.4 . .
C28 C27 H27B 108.4 . .
C27 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C29 C28 C27 113.7(13) . .
C29 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
C28 C29 H29A 109.1 . .
C28 C29 H29B 109.1 . .
C28 C29 C30 112.6(15) . .
H29A C29 H29B 107.8 . .
C30 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
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 . .
P2 C31 H31A 109.1 . .
P2 C31 H31B 109.1 . .
H31A C31 H31B 107.9 . .
C32 C31 P2 112.3(11) . .
C32 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C31 C32 H32A 109.0 . .
C31 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C33 C32 C31 113.1(13) . .
C33 C32 H32A 109.0 . .
C33 C32 H32B 109.0 . .
C32 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C34 C33 C32 111.2(13) . .
C34 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
P2 C35 H35A 108.5 . .
P2 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C36 C35 P2 114.9(10) . .
C36 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C35 C36 H36A 108.3 . .
C35 C36 H36B 108.3 . .
H36A C36 H36B 107.4 . .
C37 C36 C35 115.8(12) . .
C37 C36 H36A 108.3 . .
C37 C36 H36B 108.3 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C38 C37 C36 110.8(12) . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
P2 C39 H39A 108.5 . .
P2 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C40 C39 P2 115.0(12) . .
C40 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
C39 C40 H40A 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
C41 C40 C39 111.7(14) . .
C41 C40 H40A 109.3 . .
C41 C40 H40B 109.3 . .
C40 C41 H41A 108.4 . .
C40 C41 H41B 108.4 . .
C40 C41 C42 115.4(16) . .
H41A C41 H41B 107.5 . .
C42 C41 H41A 108.4 . .
C42 C41 H41B 108.4 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au2 3.0459(9) .
Au1 C16 2.013(13) .
Au1 C18 1.990(13) 2_666
Au2 P1 2.306(3) .
Au2 P2 2.307(3) .
P1 C19 1.813(14) .
P1 C23 1.828(14) .
P1 C27 1.801(15) .
P2 C31 1.800(19) .
P2 C35 1.816(15) .
P2 C39 1.857(15) .
C1 C2 1.47(2) .
C1 C14 1.357(18) .
C1 C15 1.432(18) .
C2 C3 1.414(17) .
C2 C11 1.43(2) .
C3 H3 0.9300 .
C3 C4 1.42(2) .
C4 C5 1.441(17) .
C4 C9 1.43(2) .
C5 C6 1.40(2) .
C5 C17 1.425(19) .
C6 H6 0.9300 .
C6 C7 1.41(2) .
C7 H7 0.9300 .
C7 C8 1.37(2) .
C8 H8 0.9300 .
C8 C9 1.41(2) .
C9 C10 1.422(18) .
C10 H10 0.9300 .
C10 C11 1.39(2) .
C11 C12 1.427(18) .
C12 H12 0.9300 .
C12 C13 1.37(2) .
C13 H13 0.9300 .
C13 C14 1.42(2) .
C14 H14 0.9300 .
C15 C16 1.175(17) .
C17 C18 1.216(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.54(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.52(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.50(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.544(19) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.59(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.40(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.527(18) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.52(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.53(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.59(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.52(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.52(2) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.54(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.52(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.50(2) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.53(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.50(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.53(3) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
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
Au2 P1 C19 C20 -77.4(10)
Au2 P1 C23 C24 -177.9(10)
Au2 P1 C27 C28 54.6(11)
Au2 P2 C31 C32 49.5(13)
Au2 P2 C35 C36 -72.8(12)
Au2 P2 C39 C40 175.8(12)
P1 C19 C20 C21 56.9(16)
P1 C23 C24 C25 -175.3(12)
P1 C27 C28 C29 177.6(11)
P2 C31 C32 C33 148.1(12)
P2 C35 C36 C37 57.4(18)
P2 C39 C40 C41 152.6(14)
C1 C2 C3 C4 -175.4(13)
C1 C2 C11 C10 176.5(13)
C1 C2 C11 C12 1(2)
C2 C1 C14 C13 -2(2)
C2 C3 C4 C5 175.7(13)
C2 C3 C4 C9 -1(2)
C2 C11 C12 C13 -1(2)
C3 C2 C11 C10 -3(2)
C3 C2 C11 C12 -178.1(13)
C3 C4 C5 C6 -175.3(14)
C3 C4 C5 C17 3(2)
C3 C4 C9 C8 178.0(14)
C3 C4 C9 C10 -2(2)
C4 C5 C6 C7 -1(2)
C4 C9 C10 C11 4(2)
C5 C4 C9 C8 1(2)
C5 C4 C9 C10 -179.5(13)
C5 C6 C7 C8 -2(3)
C6 C7 C8 C9 5(3)
C7 C8 C9 C4 -4(3)
C7 C8 C9 C10 176.3(16)
C8 C9 C10 C11 -176.9(15)
C9 C4 C5 C6 2(2)
C9 C4 C5 C17 180.0(13)
C9 C10 C11 C2 -1(2)
C9 C10 C11 C12 174.2(14)
C10 C11 C12 C13 -175.9(15)
C11 C2 C3 C4 4(2)
C11 C12 C13 C14 -1(2)
C12 C13 C14 C1 3(2)
C14 C1 C2 C3 179.4(13)
C14 C1 C2 C11 0(2)
C15 C1 C2 C3 2(2)
C15 C1 C2 C11 -177.9(12)
C15 C1 C14 C13 175.9(13)
C17 C5 C6 C7 -179.6(15)
C19 P1 C23 C24 56.4(14)
C19 P1 C27 C28 178.1(10)
C19 C20 C21 C22 174.5(14)
C23 P1 C19 C20 48.3(12)
C23 P1 C27 C28 -70.6(11)
C23 C24 C25 C26 78(2)
C27 P1 C19 C20 160.8(10)
C27 P1 C23 C24 -54.3(13)
C27 C28 C29 C30 177.8(13)
C31 P2 C35 C36 164.4(11)
C31 P2 C39 C40 -63.4(15)
C31 C32 C33 C34 173.0(16)
C35 P2 C31 C32 175.5(12)
C35 P2 C39 C40 46.3(16)
C35 C36 C37 C38 173.0(15)
C39 P2 C31 C32 -72.1(13)
C39 P2 C35 C36 54.5(13)
C39 C40 C41 C42 -75(2)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0121 -5.0042 -4.0510 0.1004 -0.2738 -0.8955
-1.0121 5.0042 4.0510 -0.1004 0.2738 0.8955
1.0017 -0.0017 -0.0044 -0.0432 0.1293 -0.0338
-1.0017 0.0017 0.0044 0.0432 -0.1293 0.0338
0.0079 -0.9995 0.9961 0.1187 0.0396 -0.0081
-0.0079 0.9995 -0.9961 -0.1187 -0.0396 0.0081
