# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
# 
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data_20200205_osawa_lipraucl_thf
_database_code_depnum_ccdc_archive 'CCDC 2026816'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Au2 Cl2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H64 Au2 Cl2 O2 P2'
_chemical_formula_weight         1223.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au Cl P C H'
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'
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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.9885(6)
_cell_length_b                   16.7416(7)
_cell_length_c                   20.1362(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4715.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19778
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.0880
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    6.434
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method THF/hexane
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33517
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.930
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      '93 (2)'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   9.00   0.50    0.13    --   -6.28 -90.00  22.00   68
  2  ω    -57.00 -32.00   0.50    0.13    --   -6.28 -67.00 -99.00   50
  3  ω      4.00  75.00   0.50    0.13    --    4.09  37.00-180.00  142
  4  ω     29.00  72.00   0.50    0.13    --    4.09  37.00 -60.00   86
  5  ω     -3.00  24.00   0.50    0.13    --    4.09  37.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377961000
_diffrn_orient_matrix_UB_12      -0.0273952000
_diffrn_orient_matrix_UB_13      0.0057133000
_diffrn_orient_matrix_UB_21      -0.0082267000
_diffrn_orient_matrix_UB_22      0.0173744000
_diffrn_orient_matrix_UB_23      0.0316080000
_diffrn_orient_matrix_UB_31      -0.0328095000
_diffrn_orient_matrix_UB_32      0.0272364000
_diffrn_orient_matrix_UB_33      -0.0144516000
_diffrn_oxdiff_digest_frames     
;
01c2f47815ce9bd55ec7e3b97e6765c57c00068eb84
;
_diffrn_oxdiff_digest_hkl        
;
01bd8c5d257860553e3693b06e87a41170412f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                10568
_reflns_number_total             14933
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Flack x determined using 4179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         14933
_refine_ls_number_restraints     703
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0614
_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. Rigid bond restraints
 C3, Au2, Au1, P2, Cl2, Cl1, P1, C18, C25, C19, C7, C1, C13, C17, C26, C30,
 C24, C20, C12, C8, C2, C6, C14, C16, C40, C27, C29, C23, C37, C21, C11, C34,
 C9, C31, C5, C15, C42, C41, C28, C22, C38, C39, C10, C36, C35, C33, C32, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim Au2 \\sim Au1 \\sim P2 \\sim Cl2 \\sim Cl1 \\sim P1 \\sim C18 \\sim
C25 \\sim C19 \\sim C7 \\sim C1 \\sim C13 \\sim C17 \\sim C26 \\sim C30 \\sim
C24 \\sim C20 \\sim C12 \\sim C8 \\sim C2 \\sim C6 \\sim C14 \\sim C16 \\sim
C40 \\sim C27 \\sim C29 \\sim C23 \\sim C37 \\sim C21 \\sim C11 \\sim C34 \\sim
C9 \\sim C31 \\sim C5 \\sim C15 \\sim C42 \\sim C41 \\sim C28 \\sim C22 \\sim
C38 \\sim C39 \\sim C10 \\sim C36 \\sim C35 \\sim C33 \\sim C32 \\sim C4:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(Au2) \\sim Ueq, Uanis(Au1) \\sim Ueq, Uanis(P2)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(P1) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C34(H34), C40(H40), C37(H37), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C45(H45A,H45B), C48(H48A,H48B), C47(H47A,
 H47B), C46(H46A,H46B), C44(H44A,H44B), C43(H43A,H43B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C9(H9), C17(H17), C11(H11), C3(H3), C6(H6), C21(H21),
 C16(H16), C10(H10), C22(H22), C4(H4), C23(H23), C30(H30), C27(H27), C28(H28),
 C5(H5), C14(H14), C15(H15), C29(H29)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C)
;
_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
Au2 Au 0.66292(2) 0.63169(2) 0.68458(2) 0.00981(6) Uani 1 1 d . U . . .
Au1 Au 0.85506(2) 0.72617(2) 0.68250(2) 0.00914(6) Uani 1 1 d . U . . .
P2 P 0.76425(11) 0.54301(9) 0.63986(7) 0.0072(3) Uani 1 1 d . U . . .
Cl1 Cl 0.84753(14) 0.81765(10) 0.59880(7) 0.0223(4) Uani 1 1 d . U . . .
C7 C 0.7816(4) 0.6519(4) 0.8311(3) 0.0103(12) Uani 1 1 d . U . . .
C18 C 0.8580(4) 0.5021(3) 0.6943(2) 0.0071(11) Uani 1 1 d . U . . .
C24 C 0.9269(5) 0.5821(4) 0.5667(3) 0.0142(13) Uani 1 1 d . U . . .
H24 H 0.960388 0.556645 0.601856 0.017 Uiso 1 1 calc R . . . .
C1 C 0.9889(4) 0.6709(3) 0.8128(3) 0.0078(10) Uani 1 1 d . U . . .
O2 O 0.1147(4) 0.3863(3) 0.4253(2) 0.0256(12) Uani 1 1 d . . . . .
C25 C 0.7030(4) 0.4514(4) 0.6136(3) 0.0103(12) Uani 1 1 d . U . . .
C12 C 0.7373(5) 0.5809(4) 0.8509(3) 0.0125(13) Uani 1 1 d . U . . .
H12 H 0.762802 0.531169 0.836702 0.015 Uiso 1 1 calc R . . . .
C34 C 0.7913(5) 0.8061(4) 0.8366(3) 0.0132(13) Uani 1 1 d . U . . .
H34 H 0.849822 0.795137 0.809537 0.016 Uiso 1 1 calc R . . . .
C38 C 0.6347(6) 0.7105(4) 0.5205(3) 0.0261(17) Uani 1 1 d . U . . .
H38A H 0.665759 0.744463 0.487215 0.039 Uiso 1 1 calc GR . . . .
H38B H 0.651247 0.729500 0.565061 0.039 Uiso 1 1 calc GR . . . .
H38C H 0.565178 0.712936 0.514547 0.039 Uiso 1 1 calc GR . . . .
C40 C 0.6319(5) 0.4317(4) 0.7294(3) 0.0125(13) Uani 1 1 d . U . . .
H40 H 0.667621 0.482636 0.737076 0.015 Uiso 1 1 calc R . . . .
C9 C 0.6636(5) 0.7246(4) 0.8940(3) 0.0157(13) Uani 1 1 d . U . . .
H9 H 0.637942 0.773697 0.909496 0.019 Uiso 1 1 calc R . . . .
C2 C 1.0762(5) 0.6742(4) 0.7794(3) 0.0104(12) Uani 1 1 d . U . . .
C13 C 0.8946(4) 0.5404(4) 0.7515(3) 0.0085(11) Uani 1 1 d . U . . .
C50 C 0.1141(5) 0.3958(5) 0.3545(4) 0.0243(17) Uani 1 1 d . . . . .
H50A H 0.047997 0.402437 0.337760 0.029 Uiso 1 1 calc R . . . .
H50B H 0.143432 0.348968 0.332396 0.029 Uiso 1 1 calc R . . . .
C26 C 0.6467(5) 0.4084(4) 0.6573(3) 0.0117(12) Uani 1 1 d . U . . .
C17 C 0.8901(4) 0.4260(3) 0.6796(3) 0.0105(11) Uani 1 1 d . U . . .
H17 H 0.866795 0.399965 0.640895 0.013 Uiso 1 1 calc R . . . .
C37 C 0.6685(5) 0.6246(4) 0.5121(3) 0.0183(14) Uani 1 1 d . U . . .
H37 H 0.642019 0.592155 0.549528 0.022 Uiso 1 1 calc R . . . .
C36 C 0.7250(6) 0.8579(4) 0.7950(3) 0.0228(16) Uani 1 1 d . U . . .
H36A H 0.669905 0.874104 0.821815 0.034 Uiso 1 1 calc GR . . . .
H36B H 0.702897 0.827448 0.756345 0.034 Uiso 1 1 calc GR . . . .
H36C H 0.759540 0.905517 0.779902 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.6566(5) 0.5821(4) 0.8910(3) 0.0160(13) Uani 1 1 d . U . . .
H11 H 0.627197 0.533472 0.904261 0.019 Uiso 1 1 calc R . . . .
C31 C 1.0874(5) 0.6508(4) 0.7065(3) 0.0111(12) Uani 1 1 d . U . . .
H31 H 1.022704 0.635529 0.689717 0.013 Uiso 1 1 calc R . . . .
C3 C 1.1577(4) 0.6968(4) 0.8148(3) 0.0152(12) Uani 1 1 d . U . . .
H3 H 1.217267 0.699522 0.792269 0.018 Uiso 1 1 calc R . . . .
C6 C 0.9865(5) 0.6889(4) 0.8812(3) 0.0114(12) Uani 1 1 d . U . . .
H6 H 0.927491 0.686306 0.904495 0.014 Uiso 1 1 calc R . . . .
C21 C 0.8300(6) 0.6555(4) 0.4648(3) 0.0185(14) Uani 1 1 d . U . . .
H21 H 0.797788 0.681232 0.429222 0.022 Uiso 1 1 calc R . . . .
C35 C 0.8228(5) 0.8513(4) 0.8993(3) 0.0190(14) Uani 1 1 d . U . . .
H35A H 0.859871 0.898539 0.886493 0.028 Uiso 1 1 calc GR . . . .
H35B H 0.862370 0.816235 0.926876 0.028 Uiso 1 1 calc GR . . . .
H35C H 0.766225 0.867956 0.924410 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.9559(5) 0.3862(4) 0.7202(3) 0.0140(13) Uani 1 1 d . U . . .
H16 H 0.979405 0.335092 0.707890 0.017 Uiso 1 1 calc R . . . .
C10 C 0.6188(5) 0.6551(4) 0.9117(3) 0.0180(14) Uani 1 1 d . U . . .
H10 H 0.562431 0.656509 0.938001 0.022 Uiso 1 1 calc R . . . .
C22 C 0.9290(6) 0.6546(4) 0.4651(3) 0.0214(16) Uani 1 1 d . U . . .
H22 H 0.963245 0.679423 0.430002 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5269(5) 0.4477(5) 0.7454(4) 0.0238(16) Uani 1 1 d . U . . .
H42A H 0.501591 0.487712 0.714538 0.036 Uiso 1 1 calc GR . . . .
H42B H 0.521259 0.467476 0.791001 0.036 Uiso 1 1 calc GR . . . .
H42C H 0.490362 0.397990 0.740821 0.036 Uiso 1 1 calc GR . . . .
C4 C 1.1543(5) 0.7152(4) 0.8813(3) 0.0166(13) Uani 1 1 d . U . . .
H4 H 1.210705 0.731421 0.903907 0.020 Uiso 1 1 calc R . . . .
C23 C 0.9781(5) 0.6180(4) 0.5162(3) 0.0186(14) Uani 1 1 d . U . . .
H23 H 1.045982 0.617488 0.516532 0.022 Uiso 1 1 calc R . . . .
C41 C 0.6735(5) 0.3692(4) 0.7764(3) 0.0184(14) Uani 1 1 d . U . . .
H41A H 0.637269 0.319351 0.772191 0.028 Uiso 1 1 calc GR . . . .
H41B H 0.669289 0.388632 0.822226 0.028 Uiso 1 1 calc GR . . . .
H41C H 0.740587 0.359478 0.764994 0.028 Uiso 1 1 calc GR . . . .
C39 C 0.6300(5) 0.5896(4) 0.4459(3) 0.0232(16) Uani 1 1 d . U . . .
H39A H 0.560256 0.595014 0.444631 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.647302 0.533025 0.442792 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.658086 0.618772 0.408474 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.7180(4) 0.4244(4) 0.5485(3) 0.0114(12) Uani 1 1 d . U . . .
H30 H 0.756554 0.454667 0.518875 0.014 Uiso 1 1 calc R . . . .
C49 C 0.1728(6) 0.4708(5) 0.3421(3) 0.0263(17) Uani 1 1 d . . . . .
H49A H 0.158006 0.494745 0.298402 0.032 Uiso 1 1 calc R . . . .
H49B H 0.242236 0.459742 0.344933 0.032 Uiso 1 1 calc R . . . .
C27 C 0.6031(5) 0.3375(4) 0.6340(3) 0.0130(13) Uani 1 1 d . U . . .
H27 H 0.562926 0.307694 0.662859 0.016 Uiso 1 1 calc R . . . .
C28 C 0.6181(5) 0.3109(4) 0.5694(3) 0.0172(14) Uani 1 1 d . U . . .
H28 H 0.588090 0.263261 0.554402 0.021 Uiso 1 1 calc R . . . .
P1 P 0.87750(11) 0.64682(9) 0.77041(7) 0.0069(3) Uani 1 1 d . U . . .
Cl2 Cl 0.54499(12) 0.71542(11) 0.72182(8) 0.0229(4) Uani 1 1 d . U . . .
C45 C 0.3627(6) 0.4978(5) 0.5013(4) 0.0323(18) Uani 1 1 d . U . . .
H45A H 0.384047 0.524302 0.459893 0.039 Uiso 1 1 calc R . . . .
H45B H 0.322510 0.451182 0.489807 0.039 Uiso 1 1 calc R . . . .
C48 C 0.1392(6) 0.5243(4) 0.3994(3) 0.0235(16) Uani 1 1 d . . . . .
H48A H 0.192456 0.557218 0.416699 0.028 Uiso 1 1 calc R . . . .
H48B H 0.086709 0.559980 0.384930 0.028 Uiso 1 1 calc R . . . .
C5 C 1.0691(5) 0.7102(4) 0.9150(3) 0.0170(14) Uani 1 1 d . U . . .
H5 H 1.066688 0.721294 0.961205 0.020 Uiso 1 1 calc R . . . .
C14 C 0.9561(5) 0.4984(4) 0.7932(3) 0.0113(12) Uani 1 1 d . U . . .
H14 H 0.977912 0.523014 0.832952 0.014 Uiso 1 1 calc R . . . .
C15 C 0.9862(4) 0.4219(4) 0.7782(3) 0.0123(12) Uani 1 1 d . U . . .
H15 H 1.027540 0.394062 0.807646 0.015 Uiso 1 1 calc R . . . .
C33 C 1.1527(5) 0.5776(4) 0.6983(3) 0.0207(15) Uani 1 1 d . U . . .
H33A H 1.218215 0.591798 0.710907 0.031 Uiso 1 1 calc GR . . . .
H33B H 1.151765 0.560055 0.651840 0.031 Uiso 1 1 calc GR . . . .
H33C H 1.129822 0.534210 0.726821 0.031 Uiso 1 1 calc GR . . . .
C32 C 1.1229(5) 0.7198(4) 0.6636(3) 0.0198(15) Uani 1 1 d . U . . .
H32A H 1.077843 0.764530 0.666658 0.030 Uiso 1 1 calc GR . . . .
H32B H 1.127632 0.702241 0.617282 0.030 Uiso 1 1 calc GR . . . .
H32C H 1.185926 0.737085 0.679226 0.030 Uiso 1 1 calc GR . . . .
C29 C 0.6763(5) 0.3532(4) 0.5271(3) 0.0125(13) Uani 1 1 d . U . . .
H29 H 0.688199 0.334017 0.483508 0.015 Uiso 1 1 calc R . . . .
C47 C 0.1044(6) 0.4646(5) 0.4518(4) 0.0270(17) Uani 1 1 d . . . . .
H47A H 0.142613 0.470093 0.492869 0.032 Uiso 1 1 calc R . . . .
H47B H 0.036491 0.475045 0.462704 0.032 Uiso 1 1 calc R . . . .
O1 O 0.4757(8) 0.5373(6) 0.5828(4) 0.091(3) Uani 1 1 d . U . . .
C46 C 0.4459(8) 0.4737(7) 0.5431(5) 0.056(3) Uani 1 1 d . U . . .
H46A H 0.427660 0.427974 0.571572 0.067 Uiso 1 1 calc R . . . .
H46B H 0.499297 0.456463 0.514130 0.067 Uiso 1 1 calc R . . . .
C44 C 0.3104(7) 0.5544(6) 0.5450(4) 0.043(2) Uani 1 1 d . U . . .
H44A H 0.265711 0.526214 0.575034 0.051 Uiso 1 1 calc R . . . .
H44B H 0.274903 0.594824 0.518945 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7460(4) 0.7264(4) 0.8537(3) 0.0098(11) Uani 1 1 d . U . . .
C20 C 0.7760(5) 0.6199(4) 0.5149(3) 0.0142(13) Uani 1 1 d . U . . .
C19 C 0.8276(5) 0.5824(4) 0.5671(3) 0.0107(12) Uani 1 1 d . U . . .
C43 C 0.3933(10) 0.5919(9) 0.5832(6) 0.080(4) Uani 1 1 d . U . . .
H43A H 0.411383 0.643302 0.562446 0.096 Uiso 1 1 calc R . . . .
H43B H 0.373535 0.602619 0.629602 0.096 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
Au2 Au1 3.1189(3) . ?
Au2 P2 2.2414(16) . ?
Au2 Cl2 2.2911(16) . ?
Au1 Cl1 2.2798(14) . ?
Au1 P1 2.2355(14) . ?
P2 C18 1.842(6) . ?
P2 C25 1.834(6) . ?
P2 C19 1.835(6) . ?
C7 C12 1.398(9) . ?
C7 P1 1.816(6) . ?
C7 C8 1.420(9) . ?
C18 C13 1.414(8) . ?
C18 C17 1.384(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(9) . ?
C24 C19 1.390(9) . ?
C1 C2 1.395(8) . ?
C1 C6 1.410(8) . ?
C1 P1 1.823(6) . ?
O2 C50 1.435(8) . ?
O2 C47 1.423(9) . ?
C25 C26 1.384(9) . ?
C25 C30 1.402(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(9) . ?
C34 H34 1.0000 . ?
C34 C36 1.521(10) . ?
C34 C35 1.536(8) . ?
C34 C8 1.517(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.525(9) . ?
C40 H40 1.0000 . ?
C40 C26 1.518(8) . ?
C40 C42 1.528(9) . ?
C40 C41 1.526(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(9) . ?
C9 C8 1.410(9) . ?
C2 C31 1.526(8) . ?
C2 C3 1.398(9) . ?
C13 P1 1.837(6) . ?
C13 C14 1.392(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.521(10) . ?
C26 C27 1.414(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.399(9) . ?
C37 H37 1.0000 . ?
C37 C39 1.553(8) . ?
C37 C20 1.507(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.395(9) . ?
C31 H31 1.0000 . ?
C31 C33 1.538(9) . ?
C31 C32 1.526(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(11) . ?
C21 C20 1.394(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.379(9) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.380(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(10) . ?
C23 H23 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.395(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.534(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.492(13) . ?
C45 C44 1.486(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.533(10) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O1 C46 1.395(13) . ?
O1 C43 1.471(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.526(16) . ?
C20 C19 1.421(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 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
P2 Au2 Au1 77.62(4) . . ?
P2 Au2 Cl2 172.80(6) . . ?
Cl2 Au2 Au1 108.33(5) . . ?
Cl1 Au1 Au2 108.11(5) . . ?
P1 Au1 Au2 78.99(4) . . ?
P1 Au1 Cl1 172.38(6) . . ?
C18 P2 Au2 117.23(18) . . ?
C25 P2 Au2 112.0(2) . . ?
C25 P2 C18 101.2(3) . . ?
C25 P2 C19 107.2(3) . . ?
C19 P2 Au2 112.9(2) . . ?
C19 P2 C18 105.4(3) . . ?
C12 C7 P1 118.7(5) . . ?
C12 C7 C8 120.0(5) . . ?
C8 C7 P1 121.1(5) . . ?
C13 C18 P2 125.0(4) . . ?
C17 C18 P2 116.5(4) . . ?
C17 C18 C13 118.4(5) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C19 121.4(6) . . ?
C19 C24 H24 119.3 . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 P1 122.0(5) . . ?
C6 C1 P1 119.0(4) . . ?
C47 O2 C50 105.7(5) . . ?
C26 C25 P2 121.2(4) . . ?
C26 C25 C30 120.8(6) . . ?
C30 C25 P2 118.0(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 110.3(6) . . ?
C35 C34 H34 107.7 . . ?
C8 C34 H34 107.7 . . ?
C8 C34 C36 111.8(5) . . ?
C8 C34 C35 111.5(5) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C26 C40 H40 107.4 . . ?
C26 C40 C42 112.1(6) . . ?
C26 C40 C41 111.4(5) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 110.8(5) . . ?
C10 C9 H9 118.6 . . ?
C10 C9 C8 122.9(6) . . ?
C8 C9 H9 118.6 . . ?
C1 C2 C31 123.0(6) . . ?
C1 C2 C3 118.5(5) . . ?
C3 C2 C31 118.4(6) . . ?
C18 C13 P1 124.1(4) . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 P1 116.4(5) . . ?
O2 C50 H50A 110.9 . . ?
O2 C50 H50B 110.9 . . ?
O2 C50 C49 104.5(6) . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C25 C26 C40 123.5(6) . . ?
C25 C26 C27 118.2(6) . . ?
C27 C26 C40 118.3(6) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C38 C37 H37 108.3 . . ?
C38 C37 C39 110.0(5) . . ?
C39 C37 H37 108.3 . . ?
C20 C37 C38 110.8(6) . . ?
C20 C37 H37 108.3 . . ?
C20 C37 C39 111.0(5) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C2 C31 H31 107.3 . . ?
C2 C31 C33 111.7(5) . . ?
C33 C31 H31 107.3 . . ?
C32 C31 C2 112.6(5) . . ?
C32 C31 H31 107.3 . . ?
C32 C31 C33 110.5(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 H6 119.6 . . ?
C22 C21 H21 118.9 . . ?
C22 C21 C20 122.3(6) . . ?
C20 C21 H21 118.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(6) . . ?
C29 C30 H30 120.0 . . ?
C50 C49 H49A 111.5 . . ?
C50 C49 H49B 111.5 . . ?
C50 C49 C48 101.2(6) . . ?
H49A C49 H49B 109.3 . . ?
C48 C49 H49A 111.5 . . ?
C48 C49 H49B 111.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C7 P1 Au1 113.7(2) . . ?
C7 P1 C1 107.8(3) . . ?
C7 P1 C13 106.3(3) . . ?
C1 P1 Au1 111.08(19) . . ?
C1 P1 C13 101.6(3) . . ?
C13 P1 Au1 115.51(18) . . ?
H45A C45 H45B 109.1 . . ?
C46 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
C44 C45 C46 102.9(7) . . ?
C49 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
C47 C48 C49 103.5(6) . . ?
C47 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.1 . . ?
O2 C47 C48 108.1(6) . . ?
O2 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C46 O1 C43 104.2(9) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
O1 C46 C45 110.4(9) . . ?
O1 C46 H46A 109.6 . . ?
O1 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C45 C44 H44A 111.6 . . ?
C45 C44 H44B 111.6 . . ?
C45 C44 C43 100.8(9) . . ?
H44A C44 H44B 109.4 . . ?
C43 C44 H44A 111.6 . . ?
C43 C44 H44B 111.6 . . ?
C7 C8 C34 123.6(5) . . ?
C9 C8 C7 116.9(6) . . ?
C9 C8 C34 119.5(6) . . ?
C21 C20 C37 119.4(6) . . ?
C21 C20 C19 116.7(6) . . ?
C19 C20 C37 123.9(6) . . ?
C24 C19 P2 119.1(5) . . ?
C24 C19 C20 120.3(6) . . ?
C20 C19 P2 120.3(5) . . ?
O1 C43 C44 109.6(10) . . ?
O1 C43 H43A 109.7 . . ?
O1 C43 H43B 109.7 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?

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
Au2 P2 C18 C13 -24.7(6) . . . . ?
Au2 P2 C18 C17 151.2(4) . . . . ?
Au2 P2 C25 C26 -54.2(6) . . . . ?
Au2 P2 C25 C30 128.3(4) . . . . ?
Au2 P2 C19 C24 123.8(5) . . . . ?
Au2 P2 C19 C20 -49.9(5) . . . . ?
P2 C18 C13 P1 -15.9(8) . . . . ?
P2 C18 C13 C14 171.5(5) . . . . ?
P2 C18 C17 C16 -175.2(5) . . . . ?
P2 C25 C26 C40 -0.9(9) . . . . ?
P2 C25 C26 C27 -178.8(4) . . . . ?
P2 C25 C30 C29 177.2(5) . . . . ?
C7 C12 C11 C10 0.2(9) . . . . ?
C18 P2 C25 C26 71.5(6) . . . . ?
C18 P2 C25 C30 -106.0(5) . . . . ?
C18 P2 C19 C24 -5.3(6) . . . . ?
C18 P2 C19 C20 -179.0(5) . . . . ?
C18 C13 P1 Au1 -26.5(6) . . . . ?
C18 C13 P1 C7 100.5(5) . . . . ?
C18 C13 P1 C1 -146.8(5) . . . . ?
C18 C13 C14 C15 3.5(9) . . . . ?
C18 C17 C16 C15 3.3(9) . . . . ?
C1 C2 C31 C33 -115.8(7) . . . . ?
C1 C2 C31 C32 119.2(7) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C1 C6 C5 C4 1.1(10) . . . . ?
O2 C50 C49 C48 -39.9(7) . . . . ?
C25 P2 C18 C13 -146.7(5) . . . . ?
C25 P2 C18 C17 29.1(5) . . . . ?
C25 P2 C19 C24 -112.4(5) . . . . ?
C25 P2 C19 C20 73.8(5) . . . . ?
C25 C26 C27 C28 1.4(9) . . . . ?
C25 C30 C29 C28 2.1(9) . . . . ?
C12 C7 P1 Au1 126.3(4) . . . . ?
C12 C7 P1 C1 -110.1(5) . . . . ?
C12 C7 P1 C13 -1.9(5) . . . . ?
C12 C7 C8 C34 178.0(6) . . . . ?
C12 C7 C8 C9 -2.3(8) . . . . ?
C12 C11 C10 C9 -2.0(9) . . . . ?
C38 C37 C20 C21 -66.1(7) . . . . ?
C38 C37 C20 C19 112.3(7) . . . . ?
C40 C26 C27 C28 -176.6(6) . . . . ?
C2 C1 C6 C5 0.6(9) . . . . ?
C2 C1 P1 Au1 -53.2(5) . . . . ?
C2 C1 P1 C7 -178.4(5) . . . . ?
C2 C1 P1 C13 70.1(5) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C13 C18 C17 C16 1.0(9) . . . . ?
C13 C14 C15 C16 0.8(10) . . . . ?
C50 O2 C47 C48 -23.7(8) . . . . ?
C50 C49 C48 C47 24.5(7) . . . . ?
C26 C25 C30 C29 -0.3(9) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C17 C18 C13 P1 168.4(5) . . . . ?
C17 C18 C13 C14 -4.3(9) . . . . ?
C17 C16 C15 C14 -4.2(10) . . . . ?
C37 C20 C19 P2 -5.0(9) . . . . ?
C37 C20 C19 C24 -178.6(6) . . . . ?
C36 C34 C8 C7 115.5(6) . . . . ?
C36 C34 C8 C9 -64.2(7) . . . . ?
C31 C2 C3 C4 -177.1(6) . . . . ?
C3 C2 C31 C33 61.6(8) . . . . ?
C3 C2 C31 C32 -63.4(8) . . . . ?
C3 C4 C5 C6 -1.9(10) . . . . ?
C6 C1 C2 C31 176.1(5) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C6 C1 P1 Au1 125.1(4) . . . . ?
C6 C1 P1 C7 -0.1(6) . . . . ?
C6 C1 P1 C13 -111.6(5) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C21 C20 C19 P2 173.5(5) . . . . ?
C21 C20 C19 C24 -0.2(9) . . . . ?
C35 C34 C8 C7 -120.5(6) . . . . ?
C35 C34 C8 C9 59.8(8) . . . . ?
C10 C9 C8 C7 0.5(9) . . . . ?
C10 C9 C8 C34 -179.8(6) . . . . ?
C22 C21 C20 C37 178.7(6) . . . . ?
C22 C21 C20 C19 0.2(10) . . . . ?
C42 C40 C26 C25 119.7(7) . . . . ?
C42 C40 C26 C27 -62.4(8) . . . . ?
C23 C24 C19 P2 -173.6(5) . . . . ?
C23 C24 C19 C20 0.2(10) . . . . ?
C41 C40 C26 C25 -115.4(7) . . . . ?
C41 C40 C26 C27 62.5(8) . . . . ?
C39 C37 C20 C21 56.5(8) . . . . ?
C39 C37 C20 C19 -125.0(6) . . . . ?
C30 C25 C26 C40 176.5(6) . . . . ?
C30 C25 C26 C27 -1.4(9) . . . . ?
C49 C48 C47 O2 -1.7(8) . . . . ?
C27 C28 C29 C30 -2.0(10) . . . . ?
P1 C7 C12 C11 -172.3(5) . . . . ?
P1 C7 C8 C34 -7.9(8) . . . . ?
P1 C7 C8 C9 171.9(4) . . . . ?
P1 C1 C2 C31 -5.6(8) . . . . ?
P1 C1 C2 C3 177.0(4) . . . . ?
P1 C1 C6 C5 -177.8(5) . . . . ?
P1 C13 C14 C15 -169.8(5) . . . . ?
C45 C44 C43 O1 -23.5(12) . . . . ?
C14 C13 P1 Au1 146.3(4) . . . . ?
C14 C13 P1 C7 -86.6(5) . . . . ?
C14 C13 P1 C1 26.0(5) . . . . ?
C47 O2 C50 C49 40.2(7) . . . . ?
C46 C45 C44 C43 32.6(10) . . . . ?
C46 O1 C43 C44 3.6(13) . . . . ?
C44 C45 C46 O1 -34.0(11) . . . . ?
C8 C7 C12 C11 2.0(9) . . . . ?
C8 C7 P1 Au1 -47.9(5) . . . . ?
C8 C7 P1 C1 75.7(5) . . . . ?
C8 C7 P1 C13 -176.1(5) . . . . ?
C8 C9 C10 C11 1.7(10) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C19 P2 C18 C13 101.8(5) . . . . ?
C19 P2 C18 C17 -82.4(5) . . . . ?
C19 P2 C25 C26 -178.4(5) . . . . ?
C19 P2 C25 C30 4.1(6) . . . . ?
C19 C24 C23 C22 -0.2(10) . . . . ?
C43 O1 C46 C45 18.6(12) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_20200205_osawa_lipraubr_thf
_database_code_depnum_ccdc_archive 'CCDC 2026817'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Au2 Br2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H64 Au2 Br2 O2 P2'
_chemical_formula_weight         1312.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au P O Br C H'
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'
Br Br -0.2901 2.4595 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.0829(7)
_cell_length_b                   16.7889(7)
_cell_length_c                   20.2432(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4786.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13845
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.7260
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    7.898
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_recrystallization_method THF/hexane
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32230
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.827
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  11.00   0.50    6.81    --   -6.12  22.00  36.00   50
  2  ω     24.00  69.00   0.50    6.81    --   -6.12  22.00  36.00   90
  3  ω    -11.00  37.00   0.50    6.81    --    3.93 -99.00-120.00   96
  4  ω    -18.00   9.00   0.50    6.81    --   -6.12 -99.00-120.00   54
  5  ω    -18.00  27.00   0.50    6.81    --   -6.12 -99.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459766000
_diffrn_orient_matrix_UB_12      0.0147628000
_diffrn_orient_matrix_UB_13      0.0071955000
_diffrn_orient_matrix_UB_21      0.0196647000
_diffrn_orient_matrix_UB_22      -0.0378687000
_diffrn_orient_matrix_UB_23      -0.0073720000
_diffrn_orient_matrix_UB_31      0.0056241000
_diffrn_orient_matrix_UB_32      0.0115485000
_diffrn_orient_matrix_UB_33      -0.0335202000
_diffrn_oxdiff_digest_frames     
;
01f838a21f3714a53b5fa0bdd90fc216e40002562f3
;
_diffrn_oxdiff_digest_hkl        
;
012643fde17a2f7dd772922ac84cc1c5af6cb1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                10052
_reflns_number_total             15027
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Flack x determined using 3848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         15027
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.041
_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)+(0.0202P)²+3.0517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0606
_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. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(Au2) \\sim Ueq, Uanis(Au1) \\sim Ueq, Uanis(Br2)
\\sim Ueq, Uanis(P30) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(P11) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C34(H34), C40(H40), C37(H37), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C45(H45A,H45B), C50(H50A,
 H50B), C48(H48A,H48B), C49(H49A,H49B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C9(H9), C17(H17), C16(H16), C3(H3), C11(H11), C28(H28),
 C4(H4), C27(H27), C21(H21), C10(H10), C22(H22), C14(H14), C23(H23), C30(H30),
 C15(H15), C29(H29), C6(H6), C5(H5)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C32(H32A,
 H32B,H32C)
;
_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
Au2 Au 0.16837(2) 0.36497(2) 0.32208(2) 0.01079(6) Uani 1 1 d . U . . .
Au1 Au 0.35870(2) 0.27278(2) 0.32085(2) 0.01077(6) Uani 1 1 d . U . . .
Br1 Br 0.35408(7) 0.17681(4) 0.40867(3) 0.02214(18) Uani 1 1 d . U . . .
Br2 Br 0.04192(6) 0.27843(5) 0.28681(4) 0.02312(18) Uani 1 1 d . U . . .
P11 P 0.37811(13) 0.35185(10) 0.23222(8) 0.0088(4) Uani 1 1 d . U . . .
P30 P 0.26959(14) 0.45492(11) 0.36460(8) 0.0090(4) Uani 1 1 d . U . . .
C19 C 0.3367(5) 0.4166(4) 0.4359(3) 0.0104(13) Uani 1 1 d . U . . .
C7 C 0.2807(5) 0.3442(4) 0.1725(3) 0.0096(13) Uani 1 1 d . U . . .
C18 C 0.3601(5) 0.4956(4) 0.3079(3) 0.0089(13) Uani 1 1 d . U . . .
C8 C 0.2478(6) 0.2705(5) 0.1508(3) 0.0152(15) Uani 1 1 d . U . . .
C34 C 0.2959(6) 0.1908(4) 0.1672(3) 0.0146(15) Uani 1 1 d . U . . .
H34 H 0.353978 0.203058 0.193778 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4351(6) 0.4198(4) 0.4342(3) 0.0142(15) Uani 1 1 d . U . . .
H24 H 0.466303 0.446565 0.399035 0.017 Uiso 1 1 calc R . . . .
O1 O 0.1105(5) 0.8815(3) 0.4235(3) 0.0276(14) Uani 1 1 d . . . . .
C13 C 0.3943(5) 0.4579(4) 0.2509(3) 0.0084(13) Uani 1 1 d . U . . .
C1 C 0.4876(5) 0.3278(4) 0.1878(3) 0.0094(13) Uani 1 1 d . U . . .
C12 C 0.2347(6) 0.4142(5) 0.1539(3) 0.0158(16) Uani 1 1 d . U . . .
H12 H 0.258739 0.464245 0.167990 0.019 Uiso 1 1 calc R . . . .
C20 C 0.2880(6) 0.3797(4) 0.4885(3) 0.0133(15) Uani 1 1 d . U . . .
C9 C 0.1658(6) 0.2694(5) 0.1108(3) 0.0182(15) Uani 1 1 d . U . . .
H9 H 0.142059 0.219743 0.095584 0.022 Uiso 1 1 calc R . . . .
C35 C 0.2318(6) 0.1382(5) 0.2097(4) 0.0253(18) Uani 1 1 d . U . . .
H35A H 0.205709 0.169814 0.246172 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.268892 0.093804 0.227633 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.179756 0.117383 0.182666 0.038 Uiso 1 1 calc GR . . . .
C40 C 0.1324(6) 0.5641(4) 0.2768(3) 0.0147(15) Uani 1 1 d . U . . .
H40 H 0.167436 0.513034 0.269489 0.018 Uiso 1 1 calc R . . . .
C26 C 0.1494(6) 0.5884(4) 0.3479(3) 0.0132(14) Uani 1 1 d . U . . .
C39 C 0.1462(7) 0.2893(4) 0.4870(4) 0.0222(17) Uani 1 1 d . U . . .
H39A H 0.161645 0.270090 0.442567 0.033 Uiso 1 1 calc GR . . . .
H39B H 0.077267 0.287690 0.493468 0.033 Uiso 1 1 calc GR . . . .
H39C H 0.177090 0.255150 0.519902 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.3916(5) 0.5729(4) 0.3223(4) 0.0142(13) Uani 1 1 d . U . . .
H17 H 0.369843 0.598571 0.361262 0.017 Uiso 1 1 calc R . . . .
C37 C 0.1817(6) 0.3753(4) 0.4950(3) 0.0143(15) Uani 1 1 d . U . . .
H37 H 0.153323 0.407782 0.458629 0.017 Uiso 1 1 calc R . . . .
C2 C 0.5762(5) 0.3253(4) 0.2206(3) 0.0134(15) Uani 1 1 d . U . . .
C16 C 0.4538(6) 0.6125(4) 0.2809(3) 0.0132(15) Uani 1 1 d . U . . .
H16 H 0.477408 0.663482 0.292884 0.016 Uiso 1 1 calc R . . . .
C3 C 0.6558(5) 0.3034(4) 0.1849(3) 0.0162(14) Uani 1 1 d . U . . .
H3 H 0.715409 0.300357 0.206775 0.019 Uiso 1 1 calc R . . . .
C25 C 0.2082(5) 0.5457(4) 0.3909(3) 0.0112(14) Uani 1 1 d . U . . .
C11 C 0.1538(6) 0.4110(5) 0.1147(3) 0.0183(16) Uani 1 1 d . U . . .
H11 H 0.122083 0.458810 0.102629 0.022 Uiso 1 1 calc R . . . .
C28 C 0.1240(6) 0.6865(5) 0.4343(3) 0.0171(16) Uani 1 1 d . U . . .
H28 H 0.094315 0.734153 0.448879 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6510(6) 0.2857(4) 0.1173(3) 0.0205(16) Uani 1 1 d . U . . .
H4 H 0.706425 0.270191 0.093896 0.025 Uiso 1 1 calc R . . . .
C43 C 0.1135(7) 0.8918(5) 0.3540(4) 0.026(2) Uani 1 1 d . . . . .
H43A H 0.048619 0.897065 0.335805 0.031 Uiso 1 1 calc R . . . .
H43B H 0.145250 0.845991 0.332608 0.031 Uiso 1 1 calc R . . . .
C27 C 0.1079(6) 0.6588(4) 0.3706(4) 0.0181(17) Uani 1 1 d . U . . .
H27 H 0.067871 0.688404 0.341928 0.022 Uiso 1 1 calc R . . . .
C21 C 0.3457(6) 0.3451(4) 0.5379(3) 0.0170(16) Uani 1 1 d . U . . .
H21 H 0.315685 0.320290 0.574545 0.020 Uiso 1 1 calc R . . . .
C10 C 0.1193(6) 0.3384(4) 0.0932(3) 0.0183(16) Uani 1 1 d . U . . .
H10 H 0.063866 0.336113 0.066568 0.022 Uiso 1 1 calc R . . . .
C36 C 0.3282(7) 0.1475(5) 0.1052(4) 0.0230(17) Uani 1 1 d . U . . .
H36A H 0.272796 0.134308 0.078082 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.361425 0.098479 0.117643 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.371212 0.181907 0.080015 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.4423(6) 0.3456(4) 0.5355(4) 0.0195(17) Uani 1 1 d . U . . .
H22 H 0.477948 0.319895 0.569137 0.023 Uiso 1 1 calc R . . . .
O2 O 0.2926(6) 1.0258(5) 0.5453(4) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.4520(5) 0.5007(4) 0.2081(3) 0.0106(14) Uani 1 1 d . U . . .
H14 H 0.471742 0.476384 0.168018 0.013 Uiso 1 1 calc R . . . .
C33 C 0.6296(6) 0.2799(4) 0.3346(3) 0.0192(16) Uani 1 1 d . U . . .
H33A H 0.587982 0.233347 0.331328 0.029 Uiso 1 1 calc GR . . . .
H33B H 0.634598 0.296509 0.380866 0.029 Uiso 1 1 calc GR . . . .
H33C H 0.692830 0.266275 0.317780 0.029 Uiso 1 1 calc GR . . . .
C31 C 0.5885(6) 0.3477(4) 0.2939(3) 0.0137(15) Uani 1 1 d . U . . .
H31 H 0.524085 0.359970 0.311969 0.016 Uiso 1 1 calc R . . . .
C23 C 0.4887(6) 0.3835(4) 0.4842(3) 0.0175(16) Uani 1 1 d . U . . .
H23 H 0.556088 0.384986 0.482883 0.021 Uiso 1 1 calc R . . . .
C30 C 0.2247(5) 0.5743(4) 0.4554(3) 0.0122(14) Uani 1 1 d . U . . .
H30 H 0.264518 0.545294 0.484677 0.015 Uiso 1 1 calc R . . . .
C44 C 0.1694(7) 0.9673(5) 0.3431(4) 0.029(2) Uani 1 1 d . . . . .
H44A H 0.155170 0.991237 0.299515 0.034 Uiso 1 1 calc R . . . .
H44B H 0.238622 0.957680 0.346655 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4819(6) 0.5776(4) 0.2217(3) 0.0135(15) Uani 1 1 d . U . . .
H15 H 0.520633 0.605885 0.191299 0.016 Uiso 1 1 calc R . . . .
C38 C 0.1465(7) 0.4102(5) 0.5616(4) 0.0244(18) Uani 1 1 d . U . . .
H38A H 0.176437 0.381473 0.598207 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.077373 0.404555 0.564537 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.163474 0.466761 0.564074 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.1734(6) 0.6253(4) 0.2277(3) 0.0177(15) Uani 1 1 d . U . . .
H42A H 0.144455 0.677512 0.235751 0.027 Uiso 1 1 calc GR . . . .
H42B H 0.159476 0.608285 0.182420 0.027 Uiso 1 1 calc GR . . . .
H42C H 0.242296 0.629093 0.233726 0.027 Uiso 1 1 calc GR . . . .
C29 C 0.1826(6) 0.6454(4) 0.4762(3) 0.0166(15) Uani 1 1 d . U . . .
H29 H 0.194575 0.665138 0.519378 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4844(6) 0.3118(4) 0.1202(3) 0.0149(15) Uani 1 1 d . U . . .
H6 H 0.425443 0.315147 0.097565 0.018 Uiso 1 1 calc R . . . .
C41 C 0.0278(6) 0.5476(5) 0.2626(4) 0.0223(17) Uani 1 1 d . U . . .
H41A H 0.005089 0.505068 0.291725 0.034 Uiso 1 1 calc GR . . . .
H41B H 0.020336 0.531132 0.216426 0.034 Uiso 1 1 calc GR . . . .
H41C H -0.009341 0.596081 0.270481 0.034 Uiso 1 1 calc GR . . . .
C46 C 0.1009(7) 0.9589(5) 0.4521(4) 0.028(2) Uani 1 1 d . . . . .
H46A H 0.140877 0.963555 0.492104 0.034 Uiso 1 1 calc R . . . .
H46B H 0.034004 0.969018 0.464511 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5655(6) 0.2910(4) 0.0855(4) 0.0181(16) Uani 1 1 d . U . . .
H5 H 0.561708 0.280334 0.039482 0.022 Uiso 1 1 calc R . . . .
C32 C 0.6494(7) 0.4235(5) 0.3008(4) 0.0234(18) Uani 1 1 d . U . . .
H32A H 0.712582 0.413842 0.282227 0.035 Uiso 1 1 calc GR . . . .
H32B H 0.655372 0.437413 0.347676 0.035 Uiso 1 1 calc GR . . . .
H32C H 0.618919 0.467458 0.277067 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.1334(7) 1.0190(5) 0.3992(4) 0.0249(19) Uani 1 1 d . . . . .
H45A H 0.079840 1.052744 0.384531 0.030 Uiso 1 1 calc R . . . .
H45B H 0.184636 1.053638 0.416475 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3532(9) 0.9815(6) 0.5012(5) 0.045(3) Uani 1 1 d . . . . .
H50A H 0.357157 1.008138 0.457704 0.054 Uiso 1 1 calc R . . . .
H50B H 0.328245 0.926897 0.494735 0.054 Uiso 1 1 calc R . . . .
C48 C 0.4539(9) 1.0618(8) 0.5644(5) 0.057(4) Uani 1 1 d . . . . .
H48A H 0.496286 1.061472 0.603391 0.069 Uiso 1 1 calc R . . . .
H48B H 0.476738 1.101984 0.532304 0.069 Uiso 1 1 calc R . . . .
C49 C 0.4469(8) 0.9789(7) 0.5328(5) 0.046(3) Uani 1 1 d . . . . .
H49A H 0.497901 0.970486 0.499906 0.055 Uiso 1 1 calc R . . . .
H49B H 0.450112 0.936413 0.566632 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3530(10) 1.0764(8) 0.5835(5) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.344305 1.065123 0.631140 0.071 Uiso 1 1 calc R . . . .
H47B H 0.336439 1.132883 0.575501 0.071 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
Au2 Au1 3.0953(4) . ?
Au2 Br2 2.4066(8) . ?
Au2 P30 2.2479(19) . ?
Au1 Br1 2.4001(7) . ?
Au1 P11 2.2485(16) . ?
P11 C7 1.833(7) . ?
P11 C13 1.834(7) . ?
P11 C1 1.830(7) . ?
P30 C19 1.841(7) . ?
P30 C18 1.846(7) . ?
P30 C25 1.832(7) . ?
C19 C24 1.388(11) . ?
C19 C20 1.410(9) . ?
C7 C8 1.392(10) . ?
C7 C12 1.393(10) . ?
C18 C13 1.402(9) . ?
C18 C17 1.402(9) . ?
C8 C34 1.537(10) . ?
C8 C9 1.410(11) . ?
C34 H34 1.0000 . ?
C34 C35 1.529(11) . ?
C34 C36 1.519(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.402(10) . ?
O1 C43 1.418(10) . ?
O1 C46 1.430(10) . ?
C13 C14 1.389(9) . ?
C1 C2 1.414(10) . ?
C1 C6 1.395(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(11) . ?
C20 C37 1.505(11) . ?
C20 C21 1.414(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C26 1.515(9) . ?
C40 C42 1.541(10) . ?
C40 C41 1.527(12) . ?
C26 C25 1.399(10) . ?
C26 C27 1.397(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.536(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(10) . ?
C37 H37 1.0000 . ?
C37 C38 1.551(10) . ?
C2 C3 1.383(10) . ?
C2 C31 1.540(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(10) . ?
C25 C30 1.410(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(10) . ?
C28 C29 1.370(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.507(12) . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.361(12) . ?
C10 H10 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.381(11) . ?
O2 C50 1.441(13) . ?
O2 C47 1.430(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.519(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.541(11) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.397(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(11) . ?
C15 H15 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.539(12) . ?
C5 H5 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.467(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.533(15) . ?
C48 C47 1.493(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 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
Br2 Au2 Au1 109.66(2) . . ?
P30 Au2 Au1 77.87(5) . . ?
P30 Au2 Br2 171.25(5) . . ?
Br1 Au1 Au2 107.83(2) . . ?
P11 Au1 Au2 79.42(5) . . ?
P11 Au1 Br1 172.15(5) . . ?
C7 P11 Au1 113.2(2) . . ?
C7 P11 C13 107.2(3) . . ?
C13 P11 Au1 115.1(2) . . ?
C1 P11 Au1 111.4(2) . . ?
C1 P11 C7 106.9(3) . . ?
C1 P11 C13 102.2(3) . . ?
C19 P30 Au2 113.0(2) . . ?
C19 P30 C18 105.2(3) . . ?
C18 P30 Au2 116.6(2) . . ?
C25 P30 Au2 111.8(2) . . ?
C25 P30 C19 107.7(3) . . ?
C25 P30 C18 101.5(3) . . ?
C24 C19 P30 118.7(5) . . ?
C24 C19 C20 121.4(7) . . ?
C20 C19 P30 119.8(6) . . ?
C8 C7 P11 121.3(5) . . ?
C8 C7 C12 120.6(7) . . ?
C12 C7 P11 117.9(5) . . ?
C13 C18 P30 125.6(5) . . ?
C13 C18 C17 118.7(6) . . ?
C17 C18 P30 115.6(5) . . ?
C7 C8 C34 124.0(6) . . ?
C7 C8 C9 117.8(7) . . ?
C9 C8 C34 118.3(7) . . ?
C8 C34 H34 107.3 . . ?
C35 C34 C8 111.3(6) . . ?
C35 C34 H34 107.3 . . ?
C36 C34 C8 111.7(6) . . ?
C36 C34 H34 107.3 . . ?
C36 C34 C35 111.4(6) . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C43 O1 C46 107.0(6) . . ?
C18 C13 P11 124.5(5) . . ?
C14 C13 P11 116.5(5) . . ?
C14 C13 C18 118.7(6) . . ?
C2 C1 P11 121.3(5) . . ?
C6 C1 P11 119.8(5) . . ?
C6 C1 C2 118.9(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C19 C20 C37 124.9(7) . . ?
C19 C20 C21 115.8(7) . . ?
C21 C20 C37 119.3(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C40 H40 107.0 . . ?
C26 C40 C42 112.0(6) . . ?
C26 C40 C41 112.3(6) . . ?
C42 C40 H40 107.0 . . ?
C41 C40 H40 107.0 . . ?
C41 C40 C42 111.2(6) . . ?
C25 C26 C40 123.2(7) . . ?
C27 C26 C40 118.3(7) . . ?
C27 C26 C25 118.4(6) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.3(7) . . ?
C16 C17 H17 119.3 . . ?
C20 C37 C39 111.1(6) . . ?
C20 C37 H37 107.8 . . ?
C20 C37 C38 112.0(6) . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 110.1(6) . . ?
C38 C37 H37 107.8 . . ?
C1 C2 C31 122.9(6) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 C31 118.5(7) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C26 C25 P30 121.6(5) . . ?
C26 C25 C30 120.0(6) . . ?
C30 C25 P30 118.4(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
O1 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
O1 C43 C44 105.4(7) . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(7) . . ?
C28 C27 H27 119.3 . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.1(7) . . ?
C22 C21 H21 118.4 . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C47 O2 C50 106.8(9) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(6) . . ?
C15 C14 H14 118.8 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C2 C31 H31 107.5 . . ?
C2 C31 C32 110.6(6) . . ?
C33 C31 C2 112.5(6) . . ?
C33 C31 H31 107.5 . . ?
C33 C31 C32 110.9(6) . . ?
C32 C31 H31 107.5 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C43 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C43 C44 C45 101.3(7) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.5 . . ?
C45 C44 H44B 111.5 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.5(7) . . ?
C14 C15 H15 120.7 . . ?
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 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 H6 119.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C46 H46A 110.4 . . ?
O1 C46 H46B 110.4 . . ?
O1 C46 C45 106.7(7) . . ?
H46A C46 H46B 108.6 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C44 C45 C46 104.2(6) . . ?
C44 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
O2 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
O2 C50 C49 106.1(8) . . ?
H50A C50 H50B 108.7 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
C47 C48 C49 101.3(10) . . ?
C50 C49 C48 102.3(9) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
O2 C47 C48 109.1(9) . . ?
O2 C47 H47A 109.9 . . ?
O2 C47 H47B 109.9 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?

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
Au2 P30 C19 C24 124.9(5) . . . . ?
Au2 P30 C19 C20 -50.5(6) . . . . ?
Au2 P30 C18 C13 -24.5(7) . . . . ?
Au2 P30 C18 C17 151.5(5) . . . . ?
Au2 P30 C25 C26 -54.1(7) . . . . ?
Au2 P30 C25 C30 128.8(5) . . . . ?
Au1 P11 C7 C8 -48.7(6) . . . . ?
Au1 P11 C7 C12 125.6(5) . . . . ?
Au1 P11 C13 C18 -26.0(7) . . . . ?
Au1 P11 C13 C14 147.7(5) . . . . ?
Au1 P11 C1 C2 -53.4(6) . . . . ?
Au1 P11 C1 C6 126.7(5) . . . . ?
P11 C7 C8 C34 -7.8(9) . . . . ?
P11 C7 C8 C9 172.9(5) . . . . ?
P11 C7 C12 C11 -172.7(6) . . . . ?
P11 C13 C14 C15 -169.9(6) . . . . ?
P11 C1 C2 C3 177.2(5) . . . . ?
P11 C1 C2 C31 -4.2(10) . . . . ?
P11 C1 C6 C5 -178.0(6) . . . . ?
P30 C19 C24 C23 -173.1(5) . . . . ?
P30 C19 C20 C37 -6.2(10) . . . . ?
P30 C19 C20 C21 173.9(5) . . . . ?
P30 C18 C13 P11 -15.7(9) . . . . ?
P30 C18 C13 C14 170.7(5) . . . . ?
P30 C18 C17 C16 -175.1(6) . . . . ?
P30 C25 C30 C29 177.0(6) . . . . ?
C19 P30 C18 C13 101.6(6) . . . . ?
C19 P30 C18 C17 -82.4(6) . . . . ?
C19 P30 C25 C26 -178.8(6) . . . . ?
C19 P30 C25 C30 4.0(7) . . . . ?
C19 C24 C23 C22 -0.8(11) . . . . ?
C19 C20 C37 C39 111.9(8) . . . . ?
C19 C20 C37 C38 -124.5(7) . . . . ?
C19 C20 C21 C22 -0.9(11) . . . . ?
C7 P11 C13 C18 101.0(6) . . . . ?
C7 P11 C13 C14 -85.3(6) . . . . ?
C7 P11 C1 C2 -177.6(6) . . . . ?
C7 P11 C1 C6 2.5(6) . . . . ?
C7 C8 C34 C35 115.2(8) . . . . ?
C7 C8 C34 C36 -119.4(8) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C7 C12 C11 C10 -0.9(11) . . . . ?
C18 P30 C19 C24 -3.4(6) . . . . ?
C18 P30 C19 C20 -178.8(5) . . . . ?
C18 P30 C25 C26 70.9(7) . . . . ?
C18 P30 C25 C30 -106.2(6) . . . . ?
C18 C13 C14 C15 4.2(11) . . . . ?
C18 C17 C16 C15 3.9(11) . . . . ?
C8 C7 C12 C11 1.6(11) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C34 C8 C9 C10 -179.2(7) . . . . ?
C24 C19 C20 C37 178.5(7) . . . . ?
C24 C19 C20 C21 -1.3(10) . . . . ?
O1 C43 C44 C45 -39.0(9) . . . . ?
O1 C46 C45 C44 -5.0(10) . . . . ?
C13 P11 C7 C8 -176.7(6) . . . . ?
C13 P11 C7 C12 -2.5(7) . . . . ?
C13 P11 C1 C2 69.9(6) . . . . ?
C13 P11 C1 C6 -109.9(6) . . . . ?
C13 C18 C17 C16 1.2(11) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C1 P11 C7 C8 74.3(6) . . . . ?
C1 P11 C7 C12 -111.4(6) . . . . ?
C1 P11 C13 C18 -146.8(6) . . . . ?
C1 P11 C13 C14 26.9(6) . . . . ?
C1 C2 C3 C4 1.5(11) . . . . ?
C1 C2 C31 C33 121.5(8) . . . . ?
C1 C2 C31 C32 -113.9(8) . . . . ?
C1 C6 C5 C4 0.1(11) . . . . ?
C12 C7 C8 C34 178.1(7) . . . . ?
C12 C7 C8 C9 -1.2(10) . . . . ?
C12 C11 C10 C9 -0.2(11) . . . . ?
C20 C19 C24 C23 2.2(11) . . . . ?
C20 C21 C22 C23 2.3(12) . . . . ?
C9 C8 C34 C35 -65.5(8) . . . . ?
C9 C8 C34 C36 59.9(9) . . . . ?
C40 C26 C25 P30 -0.6(11) . . . . ?
C40 C26 C25 C30 176.5(7) . . . . ?
C40 C26 C27 C28 -177.0(7) . . . . ?
C26 C25 C30 C29 -0.1(11) . . . . ?
C17 C18 C13 P11 168.5(5) . . . . ?
C17 C18 C13 C14 -5.1(10) . . . . ?
C17 C16 C15 C14 -4.9(11) . . . . ?
C37 C20 C21 C22 179.2(7) . . . . ?
C2 C1 C6 C5 2.2(11) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C3 C2 C31 C33 -59.9(9) . . . . ?
C3 C2 C31 C32 64.7(9) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C25 P30 C19 C24 -111.1(6) . . . . ?
C25 P30 C19 C20 73.5(6) . . . . ?
C25 P30 C18 C13 -146.2(6) . . . . ?
C25 P30 C18 C17 29.8(6) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C25 C30 C29 C28 1.1(11) . . . . ?
C43 O1 C46 C45 -19.8(9) . . . . ?
C43 C44 C45 C46 25.8(9) . . . . ?
C27 C26 C25 P30 -177.5(6) . . . . ?
C27 C26 C25 C30 -0.4(11) . . . . ?
C27 C28 C29 C30 -1.4(12) . . . . ?
C21 C20 C37 C39 -68.2(8) . . . . ?
C21 C20 C37 C38 55.4(9) . . . . ?
C21 C22 C23 C24 -1.4(11) . . . . ?
O2 C50 C49 C48 -37.2(11) . . . . ?
C31 C2 C3 C4 -177.1(6) . . . . ?
C42 C40 C26 C25 -114.1(8) . . . . ?
C42 C40 C26 C27 62.8(9) . . . . ?
C29 C28 C27 C26 0.9(12) . . . . ?
C6 C1 C2 C3 -2.9(10) . . . . ?
C6 C1 C2 C31 175.7(6) . . . . ?
C41 C40 C26 C25 120.0(8) . . . . ?
C41 C40 C26 C27 -63.1(9) . . . . ?
C46 O1 C43 C44 37.4(9) . . . . ?
C50 O2 C47 C48 -1.6(13) . . . . ?
C49 C48 C47 O2 -20.7(13) . . . . ?
C47 O2 C50 C49 24.8(12) . . . . ?
C47 C48 C49 C50 34.5(11) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.085
_oxdiff_exptl_absorpt_empirical_full_min 0.888
####################################################################### 
# 
# 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_191029_osawa_g_2
_database_code_depnum_ccdc_archive 'CCDC 2026819'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Au2 I2 P2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H60 Au2 I2 O2 P2'
_chemical_formula_weight         1378.64
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.5244(5)
_cell_length_b                   28.5111(5)
_cell_length_c                   11.30808(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9518.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48126
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.0600
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.558
_exptl_absorpt_correction_T_max  0.68500
_exptl_absorpt_correction_T_min  0.64200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             5264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.873
_diffrn_reflns_theta_min         3.482
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -23.00   0.50    5.42    --    3.93 -70.00  29.00   88
  2  ω     -5.00  22.00   0.50    5.42    --    3.93 -70.00  29.00   54
  3  ω    -15.00  26.00   0.50    5.42    --   -6.12 -99.00-120.00   82
  4  ω    -17.00  16.00   0.50    5.42    --   -6.12 -99.00  30.00   66
  5  ω     49.00  75.00   0.50    5.42    --    3.93  37.00 120.00   52
  6  ω     -7.00  19.00   0.50    5.42    --    3.93  37.00 120.00   52
  7  ω     -4.00  26.00   0.50    5.42    --   -6.12 -99.00-180.00   60
  8  ω    -19.00  31.00   0.50    5.42    --   -6.12  19.00-180.00  100
  9  ω    -18.00  67.00   0.50    5.42    --   -6.12  37.00  90.00  170
 10  ω    -18.00  23.00   0.50    5.42    --   -6.12 -99.00 -60.00   82
 11  ω    -16.00  27.00   0.50    5.42    --   -6.12 -99.00 120.00   86
 12  ω    -18.00  63.00   0.50    5.42    --   -6.12  37.00-150.00  162
 13  ω    -18.00  57.00   0.50    5.42    --   -6.12  35.00 -31.21  150
 14  ω    -18.00  56.00   0.50    5.42    --   -6.12  19.00  30.00  148
 15  ω    -19.00  46.00   0.50    5.42    --   -6.12  32.00 -93.37  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017477000
_diffrn_orient_matrix_UB_12      0.0247458000
_diffrn_orient_matrix_UB_13      -0.0044723000
_diffrn_orient_matrix_UB_21      -0.0189080000
_diffrn_orient_matrix_UB_22      0.0025218000
_diffrn_orient_matrix_UB_23      0.0382056000
_diffrn_orient_matrix_UB_31      0.0147280000
_diffrn_orient_matrix_UB_32      0.0002844000
_diffrn_orient_matrix_UB_33      0.0495364000
_diffrn_oxdiff_digest_frames     
;
0102fd118aa5a2d1def501ee158c8d6604000264fd3
;
_diffrn_oxdiff_digest_hkl        
;
01e7e7c45a7dfe48115e3f30f7429b608c8d12
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                6350
_reflns_number_total             7505
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0132(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+6.4175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0288
_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.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C11(H11), C9(H9), C6(H6), C10(H10), C14(H14), C3(H3),
 C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C)
;
_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 -0.72239(2) -0.79218(2) -1.38633(2) 0.01157(3) Uani 1 1 d . . . . .
I1 I -0.74855(2) -0.83022(2) -1.19148(2) 0.01778(4) Uani 1 1 d . . . . .
P1 P -0.69035(2) -0.76378(2) -1.55413(6) 0.01081(13) Uani 1 1 d . . . . .
C7 C -0.64624(9) -0.80426(10) -1.6072(2) 0.0121(5) Uani 1 1 d . . . . .
C19 C -0.70193(10) -0.87417(10) -1.6075(2) 0.0164(6) Uani 1 1 d . . . . .
H19 H -0.722837 -0.849209 -1.583592 0.020 Uiso 1 1 calc R . . . .
O1 O -0.89627(10) -0.75057(9) -1.9246(2) 0.0308(6) Uani 1 1 d . . . . .
C8 C -0.65495(9) -0.85272(10) -1.6195(2) 0.0141(5) Uani 1 1 d . . . . .
C21 C -0.70347(12) -0.91247(11) -1.5127(3) 0.0219(6) Uani 1 1 d . . . . .
H21A H -0.683758 -0.937738 -1.535080 0.033 Uiso 1 1 calc GR . . . .
H21B H -0.733889 -0.923995 -1.505304 0.033 Uiso 1 1 calc GR . . . .
H21C H -0.693731 -0.899699 -1.438422 0.033 Uiso 1 1 calc GR . . . .
C12 C -0.60282(9) -0.78668(10) -1.6313(3) 0.0151(5) Uani 1 1 d . . . . .
H12 H -0.597560 -0.754560 -1.627083 0.018 Uiso 1 1 calc R . . . .
C13 C -0.72641(9) -0.75491(10) -1.6843(3) 0.0116(5) Uani 1 1 d . . . . .
C17 C -0.62902(11) -0.72763(12) -1.2361(3) 0.0193(6) Uani 1 1 d . . . . .
H17A H -0.615609 -0.699126 -1.207506 0.029 Uiso 1 1 calc GR . . . .
H17B H -0.620265 -0.753219 -1.185823 0.029 Uiso 1 1 calc GR . . . .
H17C H -0.661400 -0.724621 -1.235677 0.029 Uiso 1 1 calc GR . . . .
C1 C -0.66293(10) -0.70683(9) -1.5341(3) 0.0127(5) Uani 1 1 d . . . . .
C2 C -0.62964(9) -0.69932(10) -1.4467(3) 0.0130(5) Uani 1 1 d . . . . .
C16 C -0.61274(10) -0.73708(10) -1.3620(3) 0.0140(6) Uani 1 1 d . . . . .
H16 H -0.625570 -0.767132 -1.387487 0.017 Uiso 1 1 calc R . . . .
C22 C -0.88068(12) -0.66949(11) -1.9481(3) 0.0236(7) Uani 1 1 d . . . . .
H22A H -0.867955 -0.668780 -1.870011 0.035 Uiso 1 1 calc GR . . . .
H22B H -0.899500 -0.642410 -1.959540 0.035 Uiso 1 1 calc GR . . . .
H22C H -0.856714 -0.669393 -2.005493 0.035 Uiso 1 1 calc GR . . . .
C15 C -0.72665(10) -0.75312(10) -1.9001(3) 0.0186(6) Uani 1 1 d . . . . .
H15 H -0.710752 -0.754237 -1.971025 0.022 Uiso 1 1 calc R . . . .
C11 C -0.56760(10) -0.81673(11) -1.6613(3) 0.0180(6) Uani 1 1 d . . . . .
H11 H -0.538821 -0.804768 -1.675655 0.022 Uiso 1 1 calc R . . . .
C9 C -0.61863(10) -0.88200(10) -1.6499(3) 0.0172(6) Uani 1 1 d . . . . .
H9 H -0.623592 -0.914091 -1.656974 0.021 Uiso 1 1 calc R . . . .
C6 C -0.67709(10) -0.66948(10) -1.6057(3) 0.0145(6) Uani 1 1 d . . . . .
H6 H -0.699214 -0.674566 -1.662820 0.017 Uiso 1 1 calc R . . . .
C10 C -0.57537(10) -0.86439(11) -1.6697(3) 0.0183(6) Uani 1 1 d . . . . .
H10 H -0.551744 -0.884629 -1.688484 0.022 Uiso 1 1 calc R . . . .
C14 C -0.70395(10) -0.75769(10) -1.7930(3) 0.0158(6) Uani 1 1 d . . . . .
H14 H -0.672829 -0.762755 -1.793693 0.019 Uiso 1 1 calc R . . . .
C20 C -0.71786(11) -0.89315(12) -1.7272(3) 0.0226(7) Uani 1 1 d . . . . .
H20A H -0.717721 -0.868272 -1.784405 0.034 Uiso 1 1 calc GR . . . .
H20B H -0.748008 -0.905392 -1.719543 0.034 Uiso 1 1 calc GR . . . .
H20C H -0.697831 -0.917675 -1.752667 0.034 Uiso 1 1 calc GR . . . .
C3 C -0.61144(10) -0.65422(10) -1.4369(3) 0.0167(6) Uani 1 1 d . . . . .
H3 H -0.589010 -0.648779 -1.380855 0.020 Uiso 1 1 calc R . . . .
C5 C -0.65854(10) -0.62485(11) -1.5926(3) 0.0173(6) Uani 1 1 d . . . . .
H5 H -0.668239 -0.600310 -1.640511 0.021 Uiso 1 1 calc R . . . .
C18 C -0.56076(10) -0.74161(11) -1.3645(3) 0.0201(6) Uani 1 1 d . . . . .
H18A H -0.547354 -0.712741 -1.338284 0.030 Uiso 1 1 calc GR . . . .
H18B H -0.550962 -0.748281 -1.443645 0.030 Uiso 1 1 calc GR . . . .
H18C H -0.551558 -0.766625 -1.312964 0.030 Uiso 1 1 calc GR . . . .
C4 C -0.62554(10) -0.61732(11) -1.5076(3) 0.0176(6) Uani 1 1 d . . . . .
H4 H -0.612922 -0.587671 -1.498063 0.021 Uiso 1 1 calc R . . . .
C23 C -0.90865(11) -0.71315(11) -1.9627(3) 0.0202(6) Uani 1 1 d . . . . .
C24 C -0.95210(12) -0.70802(13) -2.0306(4) 0.0307(8) Uani 1 1 d . . . . .
H24A H -0.964175 -0.738511 -2.047949 0.046 Uiso 1 1 calc GR . . . .
H24B H -0.946336 -0.691579 -2.103156 0.046 Uiso 1 1 calc GR . . . .
H24C H -0.973538 -0.690674 -1.984120 0.046 Uiso 1 1 calc GR . . . .


_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 2.90568(19) 14_335 ?
Au1 I1 2.5745(2) . ?
Au1 P1 2.2695(7) . ?
P1 C7 1.841(3) . ?
P1 C13 1.834(3) . ?
P1 C1 1.828(3) . ?
C7 C8 1.412(4) . ?
C7 C12 1.403(4) . ?
C19 C8 1.522(4) . ?
C19 C21 1.530(4) . ?
C19 C20 1.532(4) . ?
O1 C23 1.207(4) . ?
C8 C9 1.402(4) . ?
C12 C11 1.389(4) . ?
C13 C13 1.421(5) 14_335 ?
C13 C14 1.400(4) . ?
C17 C16 1.527(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.401(4) . ?
C2 C16 1.524(4) . ?
C2 C3 1.398(4) . ?
C16 C18 1.541(4) . ?
C22 C23 1.503(5) . ?
C15 C15 1.391(6) 14_335 ?
C15 C14 1.390(4) . ?
C11 C10 1.381(4) . ?
C9 C10 1.390(4) . ?
C6 C5 1.393(4) . ?
C3 C4 1.385(4) . ?
C5 C4 1.385(4) . ?
C23 C24 1.502(5) . ?

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
I1 Au1 Au1 100.392(5) . 14_335 ?
P1 Au1 Au1 86.477(18) . 14_335 ?
P1 Au1 I1 172.267(19) . . ?
C7 P1 Au1 110.12(9) . . ?
C13 P1 Au1 118.57(9) . . ?
C13 P1 C7 103.61(12) . . ?
C1 P1 Au1 113.45(10) . . ?
C1 P1 C7 106.49(13) . . ?
C1 P1 C13 103.53(13) . . ?
C8 C7 P1 121.1(2) . . ?
C12 C7 P1 119.0(2) . . ?
C12 C7 C8 119.8(3) . . ?
C8 C19 C21 112.1(2) . . ?
C8 C19 C20 110.0(2) . . ?
C21 C19 C20 111.0(3) . . ?
C7 C8 C19 123.4(3) . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C19 118.7(3) . . ?
C11 C12 C7 120.7(3) . . ?
C13 C13 P1 126.61(9) 14_335 . ?
C14 C13 P1 115.0(2) . . ?
C14 C13 C13 118.41(17) . 14_335 ?
C2 C1 P1 122.0(2) . . ?
C6 C1 P1 118.1(2) . . ?
C6 C1 C2 119.8(3) . . ?
C1 C2 C16 124.1(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C16 118.3(3) . . ?
C17 C16 C18 110.2(2) . . ?
C2 C16 C17 111.0(2) . . ?
C2 C16 C18 112.0(2) . . ?
C14 C15 C15 119.36(18) . 14_335 ?
C10 C11 C12 119.9(3) . . ?
C10 C9 C8 121.8(3) . . ?
C5 C6 C1 121.0(3) . . ?
C11 C10 C9 119.8(3) . . ?
C15 C14 C13 122.1(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C5 C6 119.5(3) . . ?
C3 C4 C5 119.6(3) . . ?
O1 C23 C22 121.8(3) . . ?
O1 C23 C24 121.8(3) . . ?
C24 C23 C22 116.4(3) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_191029_osawa_o
_database_code_depnum_ccdc_archive 'CCDC 2026818'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Au2 I2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H64 Au2 I2 O2 P2'
_chemical_formula_weight         1406.70
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.06858(18)
_cell_length_b                   17.0216(2)
_cell_length_c                   20.3878(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4882.26(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    94419
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.1840
_cell_measurement_theta_min      3.2670
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    7.370
_exptl_absorpt_correction_T_max  0.11000
_exptl_absorpt_correction_T_min  0.06600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            142781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00   8.00   0.50    0.22    --   -6.28 -55.00  82.00   82
  2  ω     -8.00  31.00   0.50    0.22    --    4.09  37.00 -90.00   78
  3  ω     43.00  69.00   0.50    0.22    --    4.09  37.00 -90.00   52
  4  ω    -17.00  38.00   0.50    0.22    --    4.09 -99.00  60.00  110
  5  ω     -8.00  75.00   0.50    0.22    --    4.09  37.00 120.00  166
  6  ω     -7.00  75.00   0.50    0.22    --    4.09  37.00   0.00  164
  7  ω    -20.00  60.00   0.50    0.22    --   -6.28  28.00 -93.82  160
  8  ω     15.00  61.00   0.50    0.22    --   -6.28  29.00 128.20   92
  9  ω    -20.00  67.00   0.50    0.22    --   -6.28  33.00-171.40  174
 10  ω    -20.00   8.00   0.50    0.22    --   -6.28  33.00  79.26   56
 11  ω     12.00  51.00   0.50    0.22    --   -6.28  33.00  79.26   78
 12  ω    -19.00   7.00   0.50    0.22    --   -6.28  29.00 128.20   52
 13  ω     41.00  67.00   0.50    0.22    --   -6.28  33.00  40.86   52
 14  ω    -16.00  27.00   0.50    0.22    --   -6.28 -99.00 120.00   86
 15  ω    -20.00  50.00   0.50    0.22    --   -6.28  33.00 -27.25  140
 16  ω    -20.00  25.00   0.50    0.22    --   -6.28  33.00  40.86   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279555000
_diffrn_orient_matrix_UB_12      0.0244513000
_diffrn_orient_matrix_UB_13      0.0205268000
_diffrn_orient_matrix_UB_21      -0.0415065000
_diffrn_orient_matrix_UB_22      -0.0204608000
_diffrn_orient_matrix_UB_23      -0.0098912000
_diffrn_orient_matrix_UB_31      0.0061765000
_diffrn_orient_matrix_UB_32      -0.0268258000
_diffrn_orient_matrix_UB_33      0.0262894000
_diffrn_oxdiff_digest_frames     
;
01990ae10c785ef6b86217811ac83ab0ec000708cf1
;
_diffrn_oxdiff_digest_hkl        
;
01e9186474fa6186d9572bd903aafbaea57f6a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                13220
_reflns_number_total             15766
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 5535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0107(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         15766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0094P)²+2.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0306
_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:
 C34(H34), C37(H37), C40(H40), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C48(H48A,H48B), C44(H44A,H44B), C50(H50A,H50B), C45(H45A,
 H45B), C49(H49A,H49B), C47(H47A,H47B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C11(H11), C9(H9), C17(H17), C3(H3), C6(H6), C16(H16),
 C21(H21), C27(H27), C4(H4), C28(H28), C22(H22), C23(H23), C10(H10), C30(H30),
 C15(H15), C5(H5), C29(H29), C14(H14)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C32(H32A,H32B,H32C), C42(H42A,
 H42B,H42C)
;
_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
Au2 Au 0.66959(2) 0.36749(2) 0.32560(2) 0.00954(3) Uani 1 1 d . . . . .
Au1 Au 0.85766(2) 0.27498(2) 0.32415(2) 0.00996(3) Uani 1 1 d . . . . .
I1 I 0.85075(2) 0.17299(2) 0.41587(2) 0.01671(5) Uani 1 1 d . . . . .
I2 I 0.52796(2) 0.28218(2) 0.29176(2) 0.01900(5) Uani 1 1 d . . . . .
P1 P 0.87900(6) 0.35232(5) 0.23546(4) 0.00884(16) Uani 1 1 d . . . . .
C19 C 0.8384(2) 0.41941(18) 0.43744(15) 0.0107(6) Uani 1 1 d . . . . .
C7 C 0.7817(2) 0.34385(18) 0.17666(17) 0.0112(6) Uani 1 1 d . . . . .
C18 C 0.8632(2) 0.49553(18) 0.30993(14) 0.0104(6) Uani 1 1 d . . . . .
C34 C 0.7971(2) 0.19294(18) 0.17144(18) 0.0153(6) Uani 1 1 d . . . . .
H34 H 0.854634 0.205223 0.198351 0.018 Uiso 1 1 calc R . . . .
C8 C 0.7492(2) 0.2704(2) 0.15436(16) 0.0132(7) Uani 1 1 d . . . . .
C24 C 0.9379(2) 0.4190(2) 0.43505(17) 0.0137(7) Uani 1 1 d . . . . .
H24 H 0.969630 0.443715 0.399478 0.016 Uiso 1 1 calc R . . . .
O1 O 0.6084(2) -0.12165(15) 0.42782(14) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.7347(2) 0.4131(2) 0.15725(16) 0.0132(7) Uani 1 1 d . . . . .
H12 H 0.757707 0.462586 0.171908 0.016 Uiso 1 1 calc R . . . .
C26 C 0.6526(2) 0.58777(19) 0.34800(15) 0.0122(6) Uani 1 1 d . . . . .
C13 C 0.8958(2) 0.45741(19) 0.25278(16) 0.0108(6) Uani 1 1 d . . . . .
C20 C 0.7909(2) 0.38424(19) 0.49075(16) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.9882(2) 0.32785(18) 0.19089(15) 0.0105(6) Uani 1 1 d . . . . .
C11 C 0.6554(3) 0.4100(2) 0.11702(16) 0.0163(7) Uani 1 1 d . . . . .
H11 H 0.624296 0.456957 0.103898 0.020 Uiso 1 1 calc R . . . .
C9 C 0.6686(3) 0.2700(2) 0.11409(16) 0.0186(7) Uani 1 1 d . . . . .
H9 H 0.645376 0.220984 0.098620 0.022 Uiso 1 1 calc R . . . .
C38 C 0.6449(3) 0.29862(19) 0.49064(16) 0.0173(7) Uani 1 1 d . . . . .
H38A H 0.659581 0.278637 0.446725 0.026 Uiso 1 1 calc GR . . . .
H38B H 0.575832 0.298772 0.497114 0.026 Uiso 1 1 calc GR . . . .
H38C H 0.674681 0.264814 0.523665 0.026 Uiso 1 1 calc GR . . . .
C35 C 0.7321(3) 0.1400(2) 0.2128(2) 0.0237(8) Uani 1 1 d . . . . .
H35A H 0.711224 0.168730 0.251924 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.767117 0.092893 0.226137 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.676540 0.124757 0.186803 0.036 Uiso 1 1 calc GR . . . .
O2 O 0.2913(2) 0.48473(18) 0.45639(17) 0.0349(7) Uani 1 1 d . . . . .
C25 C 0.7122(2) 0.54690(19) 0.39201(16) 0.0106(6) Uani 1 1 d . . . . .
C2 C 1.0767(2) 0.32431(19) 0.22315(16) 0.0126(7) Uani 1 1 d . . . . .
C17 C 0.8954(2) 0.57157(18) 0.32309(18) 0.0139(6) Uani 1 1 d . . . . .
H17 H 0.875375 0.596961 0.362213 0.017 Uiso 1 1 calc R . . . .
C3 C 1.1556(2) 0.30121(19) 0.18671(16) 0.0167(7) Uani 1 1 d . . . . .
H3 H 1.215507 0.297216 0.207991 0.020 Uiso 1 1 calc R . . . .
C6 C 0.9831(3) 0.3115(2) 0.12386(16) 0.0151(7) Uani 1 1 d . . . . .
H6 H 0.923745 0.315537 0.101874 0.018 Uiso 1 1 calc R . . . .
C37 C 0.6830(2) 0.38217(19) 0.49755(16) 0.0138(7) Uani 1 1 d . . . . .
H37 H 0.655405 0.414389 0.461209 0.017 Uiso 1 1 calc R . . . .
C40 C 0.6363(3) 0.56251(19) 0.27740(15) 0.0138(7) Uani 1 1 d . . . . .
H40 H 0.669552 0.511145 0.271159 0.017 Uiso 1 1 calc R . . . .
C43 C 0.6138(3) -0.1121(2) 0.35778(19) 0.0239(8) Uani 1 1 d . . . . .
H43A H 0.549405 -0.108263 0.338392 0.029 Uiso 1 1 calc R . . . .
H43B H 0.647688 -0.156803 0.337356 0.029 Uiso 1 1 calc R . . . .
C16 C 0.9558(2) 0.61095(19) 0.28059(17) 0.0140(7) Uani 1 1 d . . . . .
H16 H 0.978273 0.661994 0.291324 0.017 Uiso 1 1 calc R . . . .
C21 C 0.8464(3) 0.34880(19) 0.53888(16) 0.0176(7) Uani 1 1 d . . . . .
H21 H 0.815641 0.324784 0.575206 0.021 Uiso 1 1 calc R . . . .
C27 C 0.6101(3) 0.6571(2) 0.37047(17) 0.0153(7) Uani 1 1 d . . . . .
H27 H 0.569361 0.685411 0.341826 0.018 Uiso 1 1 calc R . . . .
P2 P 0.77312(6) 0.45651(5) 0.36662(4) 0.00838(15) Uani 1 1 d . . . . .
C4 C 1.1497(3) 0.2839(2) 0.12043(17) 0.0198(7) Uani 1 1 d . . . . .
H4 H 1.204862 0.268255 0.096933 0.024 Uiso 1 1 calc R . . . .
C31 C 1.0904(2) 0.34667(19) 0.29481(16) 0.0139(7) Uani 1 1 d . . . . .
H31 H 1.026434 0.359347 0.313341 0.017 Uiso 1 1 calc R . . . .
C28 C 0.6257(2) 0.6857(2) 0.43317(17) 0.0165(7) Uani 1 1 d . . . . .
H28 H 0.595819 0.732868 0.447052 0.020 Uiso 1 1 calc R . . . .
C22 C 0.9450(3) 0.3472(2) 0.53585(17) 0.0189(8) Uani 1 1 d . . . . .
H22 H 0.980736 0.321749 0.569209 0.023 Uiso 1 1 calc R . . . .
C48 C 0.4538(3) 0.4568(3) 0.43826(19) 0.0266(9) Uani 1 1 d . . . . .
H48A H 0.500085 0.458041 0.401700 0.032 Uiso 1 1 calc R . . . .
H48B H 0.473377 0.416389 0.470463 0.032 Uiso 1 1 calc R . . . .
C44 C 0.6681(3) -0.0366(2) 0.34822(19) 0.0253(8) Uani 1 1 d . . . . .
H44A H 0.655909 -0.013622 0.304425 0.030 Uiso 1 1 calc R . . . .
H44B H 0.737327 -0.044698 0.353857 0.030 Uiso 1 1 calc R . . . .
C23 C 0.9906(3) 0.3829(2) 0.48391(17) 0.0168(7) Uani 1 1 d . . . . .
H23 H 1.058075 0.382825 0.481648 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8303(3) 0.1487(2) 0.11015(18) 0.0227(8) Uani 1 1 d . . . . .
H36A H 0.774943 0.132885 0.084156 0.034 Uiso 1 1 calc GR . . . .
H36B H 0.866117 0.101873 0.123307 0.034 Uiso 1 1 calc GR . . . .
H36C H 0.871188 0.182997 0.083787 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.6219(2) 0.3371(2) 0.09601(17) 0.0182(7) Uani 1 1 d . . . . .
H10 H 0.566757 0.334091 0.069230 0.022 Uiso 1 1 calc R . . . .
C33 C 1.1317(3) 0.2791(2) 0.33499(17) 0.0220(7) Uani 1 1 d . . . . .
H33A H 1.090724 0.232855 0.330676 0.033 Uiso 1 1 calc GR . . . .
H33B H 1.135349 0.294614 0.381219 0.033 Uiso 1 1 calc GR . . . .
H33C H 1.195541 0.266536 0.318876 0.033 Uiso 1 1 calc GR . . . .
C30 C 0.7280(2) 0.57602(19) 0.45514(16) 0.0128(7) Uani 1 1 d . . . . .
H30 H 0.768389 0.548194 0.484344 0.015 Uiso 1 1 calc R . . . .
C50 C 0.3459(3) 0.5322(2) 0.4999(2) 0.0291(9) Uani 1 1 d . . . . .
H50A H 0.348711 0.508080 0.543991 0.035 Uiso 1 1 calc R . . . .
H50B H 0.317497 0.585265 0.503833 0.035 Uiso 1 1 calc R . . . .
C39 C 0.6511(3) 0.4187(2) 0.56273(16) 0.0193(7) Uani 1 1 d . . . . .
H39A H 0.678930 0.389121 0.599243 0.029 Uiso 1 1 calc GR . . . .
H39B H 0.581651 0.416849 0.565785 0.029 Uiso 1 1 calc GR . . . .
H39C H 0.672475 0.473443 0.564813 0.029 Uiso 1 1 calc GR . . . .
C45 C 0.6271(3) 0.0149(2) 0.40299(19) 0.0241(8) Uani 1 1 d . . . . .
H45A H 0.675838 0.051194 0.420536 0.029 Uiso 1 1 calc R . . . .
H45B H 0.572233 0.045921 0.387024 0.029 Uiso 1 1 calc R . . . .
C49 C 0.4434(3) 0.5371(3) 0.4702(2) 0.0345(10) Uani 1 1 d . . . . .
H49A H 0.492515 0.545514 0.504267 0.041 Uiso 1 1 calc R . . . .
H49B H 0.447324 0.579744 0.437346 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3537(3) 0.4426(3) 0.4137(2) 0.0309(9) Uani 1 1 d . . . . .
H47A H 0.346870 0.461665 0.368109 0.037 Uiso 1 1 calc R . . . .
H47B H 0.338686 0.385762 0.414703 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9834(2) 0.5754(2) 0.22221(17) 0.0160(7) Uani 1 1 d . . . . .
H15 H 1.022022 0.602949 0.191657 0.019 Uiso 1 1 calc R . . . .
C41 C 0.6803(3) 0.6209(2) 0.22919(17) 0.0182(7) Uani 1 1 d . . . . .
H41A H 0.650338 0.672485 0.234747 0.027 Uiso 1 1 calc GR . . . .
H41B H 0.670202 0.602443 0.184212 0.027 Uiso 1 1 calc GR . . . .
H41C H 0.748672 0.625356 0.237723 0.027 Uiso 1 1 calc GR . . . .
C5 C 1.0635(3) 0.2893(2) 0.08877(18) 0.0191(7) Uani 1 1 d . . . . .
H5 H 1.059035 0.278044 0.043245 0.023 Uiso 1 1 calc R . . . .
C29 C 0.6851(2) 0.64519(19) 0.47557(17) 0.0150(7) Uani 1 1 d . . . . .
H29 H 0.696357 0.664753 0.518506 0.018 Uiso 1 1 calc R . . . .
C14 C 0.9536(2) 0.49906(19) 0.20912(16) 0.0138(7) Uani 1 1 d . . . . .
H14 H 0.973126 0.474546 0.169483 0.017 Uiso 1 1 calc R . . . .
C32 C 1.1525(3) 0.4205(2) 0.30126(18) 0.0228(8) Uani 1 1 d . . . . .
H32A H 1.216773 0.409075 0.285482 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.155254 0.436609 0.347376 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.124894 0.463072 0.275027 0.034 Uiso 1 1 calc GR . . . .
C46 C 0.5962(3) -0.0446(2) 0.45504(19) 0.0220(8) Uani 1 1 d . . . . .
H46A H 0.635398 -0.038616 0.495042 0.026 Uiso 1 1 calc R . . . .
H46B H 0.528731 -0.035976 0.466967 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5307(3) 0.5490(2) 0.26238(18) 0.0196(7) Uani 1 1 d . . . . .
H42A H 0.505202 0.509226 0.292346 0.029 Uiso 1 1 calc GR . . . .
H42B H 0.523656 0.530848 0.217024 0.029 Uiso 1 1 calc GR . . . .
H42C H 0.495742 0.598332 0.268171 0.029 Uiso 1 1 calc GR . . . .


_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
Au2 Au1 3.07911(16) . ?
Au2 I2 2.5603(2) . ?
Au2 P2 2.2620(8) . ?
Au1 I1 2.5534(2) . ?
Au1 P1 2.2568(8) . ?
P1 C7 1.825(3) . ?
P1 C13 1.839(3) . ?
P1 C1 1.832(3) . ?
C19 C24 1.400(5) . ?
C19 C20 1.410(4) . ?
C19 P2 1.824(3) . ?
C7 C8 1.406(5) . ?
C7 C12 1.409(4) . ?
C18 C13 1.410(4) . ?
C18 C17 1.397(4) . ?
C18 P2 1.840(3) . ?
C34 H34 1.0000 . ?
C34 C8 1.522(5) . ?
C34 C35 1.536(5) . ?
C34 C36 1.532(5) . ?
C8 C9 1.399(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(5) . ?
O1 C43 1.439(5) . ?
O1 C46 1.435(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(5) . ?
C26 C25 1.412(5) . ?
C26 C40 1.520(4) . ?
C26 C27 1.399(5) . ?
C13 C14 1.399(5) . ?
C20 C37 1.525(5) . ?
C20 C21 1.391(5) . ?
C1 C2 1.410(5) . ?
C1 C6 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.526(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O2 C50 1.424(5) . ?
O2 C47 1.429(5) . ?
C25 P2 1.836(3) . ?
C25 C30 1.397(5) . ?
C2 C3 1.392(5) . ?
C2 C31 1.522(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(5) . ?
C37 H37 1.0000 . ?
C37 C39 1.534(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.530(5) . ?
C40 C42 1.534(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.508(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C31 H31 1.0000 . ?
C31 C33 1.526(5) . ?
C31 C32 1.536(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.521(6) . ?
C48 C47 1.514(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.533(5) . ?
C23 H23 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C10 H10 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.502(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.530(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C5 H5 0.9500 . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
I2 Au2 Au1 112.093(7) . . ?
P2 Au2 Au1 78.04(2) . . ?
P2 Au2 I2 168.72(2) . . ?
I1 Au1 Au2 107.937(7) . . ?
P1 Au1 Au2 79.85(2) . . ?
P1 Au1 I1 171.28(2) . . ?
C7 P1 Au1 112.36(11) . . ?
C7 P1 C13 107.42(14) . . ?
C7 P1 C1 106.55(15) . . ?
C13 P1 Au1 115.51(11) . . ?
C1 P1 Au1 112.10(10) . . ?
C1 P1 C13 102.05(15) . . ?
C24 C19 C20 119.9(3) . . ?
C24 C19 P2 118.5(2) . . ?
C20 C19 P2 121.2(3) . . ?
C8 C7 P1 121.8(2) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 P1 118.1(2) . . ?
C13 C18 P2 125.2(2) . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 P2 115.9(2) . . ?
C8 C34 H34 107.6 . . ?
C8 C34 C35 111.7(3) . . ?
C8 C34 C36 112.0(3) . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 110.0(3) . . ?
C7 C8 C34 123.5(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C34 119.2(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C46 O1 C43 106.7(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C25 C26 C40 123.5(3) . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C40 118.9(3) . . ?
C18 C13 P1 124.4(2) . . ?
C14 C13 P1 116.5(2) . . ?
C14 C13 C18 118.8(3) . . ?
C19 C20 C37 123.5(3) . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 C37 119.0(3) . . ?
C2 C1 P1 121.3(2) . . ?
C6 C1 P1 119.2(3) . . ?
C6 C1 C2 119.6(3) . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.9(3) . . ?
C10 C9 H9 118.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C50 O2 C47 109.5(3) . . ?
C26 C25 P2 120.8(2) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 P2 118.9(3) . . ?
C1 C2 C31 123.3(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C31 118.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C20 C37 C38 111.3(3) . . ?
C20 C37 H37 107.8 . . ?
C20 C37 C39 111.1(3) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 110.8(3) . . ?
C39 C37 H37 107.8 . . ?
C26 C40 H40 107.3 . . ?
C26 C40 C41 111.3(3) . . ?
C26 C40 C42 112.2(3) . . ?
C41 C40 H40 107.3 . . ?
C41 C40 C42 111.2(3) . . ?
C42 C40 H40 107.3 . . ?
O1 C43 H43A 110.8 . . ?
O1 C43 H43B 110.8 . . ?
O1 C43 C44 104.5(3) . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 H21 118.7 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C19 P2 Au2 112.65(11) . . ?
C19 P2 C18 105.97(15) . . ?
C19 P2 C25 107.59(14) . . ?
C18 P2 Au2 116.95(10) . . ?
C25 P2 Au2 111.42(11) . . ?
C25 P2 C18 101.31(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C2 C31 H31 107.6 . . ?
C2 C31 C33 112.0(3) . . ?
C2 C31 C32 111.0(3) . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.8(3) . . ?
C32 C31 H31 107.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
C47 C48 C49 101.3(3) . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C43 C44 C45 101.7(3) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
O2 C50 H50A 110.6 . . ?
O2 C50 H50B 110.6 . . ?
O2 C50 C49 105.8(3) . . ?
H50A C50 H50B 108.7 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 C44 103.5(3) . . ?
C46 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
C50 C49 C48 102.2(3) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
O2 C47 C48 106.9(3) . . ?
O2 C47 H47A 110.4 . . ?
O2 C47 H47B 110.4 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C46 C45 107.6(3) . . ?
O1 C46 H46A 110.2 . . ?
O1 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 P1 C7 C8 -50.2(3) . . . . ?
Au1 P1 C7 C12 125.3(2) . . . . ?
Au1 P1 C13 C18 -24.1(3) . . . . ?
Au1 P1 C13 C14 148.8(2) . . . . ?
Au1 P1 C1 C2 -53.0(3) . . . . ?
Au1 P1 C1 C6 126.2(2) . . . . ?
P1 C7 C8 C34 -6.2(4) . . . . ?
P1 C7 C8 C9 174.2(3) . . . . ?
P1 C7 C12 C11 -174.6(3) . . . . ?
P1 C13 C14 C15 -170.1(3) . . . . ?
P1 C1 C2 C3 176.6(2) . . . . ?
P1 C1 C2 C31 -5.2(4) . . . . ?
P1 C1 C6 C5 -177.2(3) . . . . ?
C19 C24 C23 C22 -0.3(5) . . . . ?
C19 C20 C37 C38 112.0(3) . . . . ?
C19 C20 C37 C39 -124.1(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C7 P1 C13 C18 102.2(3) . . . . ?
C7 P1 C13 C14 -85.0(3) . . . . ?
C7 P1 C1 C2 -176.3(3) . . . . ?
C7 P1 C1 C6 2.9(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C18 C13 C14 C15 3.2(5) . . . . ?
C18 C17 C16 C15 2.0(5) . . . . ?
C34 C8 C9 C10 -179.4(3) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C24 C19 C20 C37 179.8(3) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
C24 C19 P2 Au2 123.1(2) . . . . ?
C24 C19 P2 C18 -5.9(3) . . . . ?
C24 C19 P2 C25 -113.7(3) . . . . ?
O1 C43 C44 C45 -39.8(4) . . . . ?
C12 C7 C8 C34 178.4(3) . . . . ?
C12 C7 C8 C9 -1.3(5) . . . . ?
C12 C11 C10 C9 -1.4(5) . . . . ?
C26 C25 P2 Au2 -53.7(3) . . . . ?
C26 C25 P2 C19 -177.6(3) . . . . ?
C26 C25 P2 C18 71.4(3) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C13 P1 C7 C8 -178.3(3) . . . . ?
C13 P1 C7 C12 -2.8(3) . . . . ?
C13 P1 C1 C2 71.2(3) . . . . ?
C13 P1 C1 C6 -109.6(3) . . . . ?
C13 C18 C17 C16 2.0(5) . . . . ?
C13 C18 P2 Au2 -23.8(3) . . . . ?
C13 C18 P2 C19 102.7(3) . . . . ?
C13 C18 P2 C25 -145.1(3) . . . . ?
C20 C19 C24 C23 1.3(5) . . . . ?
C20 C19 P2 Au2 -50.3(3) . . . . ?
C20 C19 P2 C18 -179.3(2) . . . . ?
C20 C19 P2 C25 72.9(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C1 P1 C7 C8 72.9(3) . . . . ?
C1 P1 C7 C12 -111.5(3) . . . . ?
C1 P1 C13 C18 -146.0(3) . . . . ?
C1 P1 C13 C14 26.9(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C31 C33 122.2(3) . . . . ?
C1 C2 C31 C32 -113.4(4) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C35 C34 C8 C7 115.5(4) . . . . ?
C35 C34 C8 C9 -64.9(4) . . . . ?
O2 C50 C49 C48 -33.7(4) . . . . ?
C25 C26 C40 C41 -111.7(4) . . . . ?
C25 C26 C40 C42 122.9(4) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C25 C30 C29 C28 0.3(5) . . . . ?
C2 C1 C6 C5 2.0(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C17 C18 C13 P1 168.2(2) . . . . ?
C17 C18 C13 C14 -4.5(5) . . . . ?
C17 C18 P2 Au2 151.1(2) . . . . ?
C17 C18 P2 C19 -82.4(3) . . . . ?
C17 C18 P2 C25 29.8(3) . . . . ?
C17 C16 C15 C14 -3.3(5) . . . . ?
C3 C2 C31 C33 -59.7(4) . . . . ?
C3 C2 C31 C32 64.8(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
C6 C1 C2 C31 175.6(3) . . . . ?
C37 C20 C21 C22 179.1(3) . . . . ?
C40 C26 C25 P2 -1.7(5) . . . . ?
C40 C26 C25 C30 176.4(3) . . . . ?
C40 C26 C27 C28 -176.7(3) . . . . ?
C43 O1 C46 C45 -18.7(4) . . . . ?
C43 C44 C45 C46 27.4(4) . . . . ?
C16 C15 C14 C13 0.8(5) . . . . ?
C21 C20 C37 C38 -67.1(4) . . . . ?
C21 C20 C37 C39 56.9(4) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C27 C26 C25 P2 -178.7(2) . . . . ?
C27 C26 C25 C30 -0.6(5) . . . . ?
C27 C26 C40 C41 65.3(4) . . . . ?
C27 C26 C40 C42 -60.0(4) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
P2 C19 C24 C23 -172.2(3) . . . . ?
P2 C19 C20 C37 -6.9(4) . . . . ?
P2 C19 C20 C21 172.2(2) . . . . ?
P2 C18 C13 P1 -16.9(4) . . . . ?
P2 C18 C13 C14 170.4(3) . . . . ?
P2 C18 C17 C16 -173.3(3) . . . . ?
P2 C25 C30 C29 178.4(3) . . . . ?
C31 C2 C3 C4 -176.6(3) . . . . ?
C44 C45 C46 O1 -6.4(4) . . . . ?
C36 C34 C8 C7 -120.7(4) . . . . ?
C36 C34 C8 C9 59.0(4) . . . . ?
C30 C25 P2 Au2 128.2(2) . . . . ?
C30 C25 P2 C19 4.3(3) . . . . ?
C30 C25 P2 C18 -106.7(3) . . . . ?
C50 O2 C47 C48 7.8(5) . . . . ?
C49 C48 C47 O2 -28.1(4) . . . . ?
C47 O2 C50 C49 16.5(4) . . . . ?
C47 C48 C49 C50 36.8(4) . . . . ?
C46 O1 C43 C44 37.0(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.852
