# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_wxy_166s_sq
_database_code_depnum_ccdc_archive 'CCDC 1978728'
loop_
_audit_author_name
_audit_author_address
ss
; Hong Kong University of Science and Technology
China
;
_audit_update_record             
;
2020-01-19 deposited with the CCDC.	2020-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_wxy_166s_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05596 Ang.  
RESPONSE: The low bond precision on C-C bonds were caused by the disorder.
;
_vrf_PLAT420_wxy_166s_sq         
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: The O-H group may form hydrogen bonds with the unassigned
disordered guest molecules.
;
# end Validation Reply Form

_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H120 Au6 O4 P4, 2(F6 P)'
_chemical_formula_sum            'C102 H120 Au6 F12 O4 P6'
_chemical_formula_weight         3005.59
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   31.13(4)
_cell_length_b                   14.257(18)
_cell_length_c                   26.09(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11579(25)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8049
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.529
_cell_measurement_theta_min      2.038
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.719
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1596 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.5237. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.1417
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32381
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         1.523
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6939
_reflns_number_total             10185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.448
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.390
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.027
_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)+(0.1346P)²+274.2102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2378
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(3)
 0.10(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C14-C13 = C15-C14
 1.52 with sigma of 0.02
 P1-C13
 1.8 with sigma of 0.02
 H1-H39B
 2.2 with sigma of 0.04
 H1-H31A
 2.2 with sigma of 0.04
 H39C-H1
 2.3 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C47 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C13 \\sim C14 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C41 \\sim C42 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C48 \\sim C50: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12) \\sim
Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O2) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Riding coordinates:
 O2(H2), C50(H50A,H50B,H50C)
5.b Ternary CH refined with riding coordinates:
 C32(H32), C44(H44)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
5.e Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C16(C21,C20,C19,C18,C17), C22(C23,C24,C25,C26,C27)
5.f Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C)
5.g Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.72139(4) 0.40390(10) 0.57312(4) 0.0336(3) Uani 1 1 d . . . A 1
Au2 Au 0.82545(4) 0.39764(11) 0.56703(5) 0.0363(4) Uani 1 1 d . . . A 1
Au3 Au 0.77303(4) 0.59020(9) 0.53783(4) 0.0307(3) Uani 1 1 d . . . A 1
P1 P 0.7355(3) 0.4308(7) 0.6585(3) 0.034(2) Uani 1 1 d D . . . .
P2 P 0.8143(3) 0.2387(7) 0.5748(3) 0.039(2) Uani 1 1 d . . . . .
O1 O 0.6160(9) 0.579(2) 0.4680(10) 0.068(9) Uani 1 1 d . . . . .
H1 H 0.592229 0.587837 0.455319 0.102 Uiso 1 1 calc DGR . . . .
O2 O 0.9368(14) 0.468(4) 0.5569(19) 0.130(16) Uani 1 1 d . U . . .
H2 H 0.925886 0.415875 0.554303 0.195 Uiso 1 1 d R . . . .
C1 C 0.7496(12) 0.552(3) 0.6702(12) 0.045(9) Uani 1 1 d . U . . .
C2 C 0.7852(12) 0.586(3) 0.6957(15) 0.053(10) Uani 1 1 d . . . . .
H2A H 0.805361 0.544509 0.708675 0.064 Uiso 1 1 calc R . . . .
C3 C 0.7915(15) 0.683(3) 0.7023(17) 0.062(12) Uani 1 1 d . . . . .
H3 H 0.816463 0.705233 0.717605 0.075 Uiso 1 1 calc R . . . .
C4 C 0.7600(13) 0.744(3) 0.6857(14) 0.054(11) Uani 1 1 d . U . . .
H4 H 0.763286 0.807931 0.690177 0.065 Uiso 1 1 calc R . . . .
C5 C 0.7218(16) 0.707(3) 0.6613(17) 0.070(12) Uani 1 1 d . U . . .
H5 H 0.699671 0.746914 0.651126 0.084 Uiso 1 1 calc R . . . .
C6 C 0.7191(11) 0.612(3) 0.6536(15) 0.061(11) Uani 1 1 d . U . . .
H6 H 0.695362 0.588533 0.636267 0.073 Uiso 1 1 calc R . . . .
C7 C 0.6911(7) 0.410(2) 0.7019(8) 0.046(9) Uani 1 1 d . . . . .
C8 C 0.6882(9) 0.458(2) 0.7484(9) 0.093(18) Uani 1 1 d G . . . .
H8 H 0.709865 0.498802 0.758249 0.111 Uiso 1 1 calc R . . . .
C9 C 0.6530(10) 0.443(2) 0.7801(8) 0.067(12) Uani 1 1 d G U . . .
H9 H 0.651069 0.474625 0.811269 0.080 Uiso 1 1 calc R . . . .
C10 C 0.6207(8) 0.381(2) 0.7654(10) 0.071(14) Uani 1 1 d G . . . .
H10 H 0.597115 0.371802 0.786655 0.085 Uiso 1 1 calc R . . . .
C11 C 0.6236(9) 0.334(2) 0.7189(11) 0.079(14) Uani 1 1 d G U . . .
H11 H 0.601957 0.293155 0.709023 0.094 Uiso 1 1 calc R . . . .
C12 C 0.6588(9) 0.349(2) 0.6871(8) 0.078(14) Uani 1 1 d G U . . .
H12 H 0.660752 0.317331 0.656002 0.094 Uiso 1 1 calc R . . . .
C13 C 0.7785(8) 0.3639(16) 0.6825(10) 0.028(5) Uani 1 1 d D U . . .
H13A H 0.804646 0.387095 0.666657 0.034 Uiso 1 1 calc R . . . .
H13B H 0.780762 0.376520 0.718898 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7777(10) 0.2553(18) 0.6753(10) 0.035(5) Uani 1 1 d D U . . .
H14A H 0.804240 0.230543 0.689266 0.042 Uiso 1 1 calc R . . . .
H14B H 0.754493 0.230874 0.696329 0.042 Uiso 1 1 calc R . . . .
C15 C 0.7721(10) 0.214(2) 0.6205(9) 0.030(5) Uani 1 1 d D U . . .
H15A H 0.745304 0.237305 0.606545 0.037 Uiso 1 1 calc R . . . .
H15B H 0.769441 0.146394 0.623530 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8626(7) 0.174(2) 0.5942(11) 0.060(9) Uani 1 1 d . U . . .
C21 C 0.8669(8) 0.080(2) 0.5810(11) 0.063(12) Uani 1 1 d G . . . .
H21 H 0.844798 0.049481 0.563737 0.076 Uiso 1 1 calc R . . . .
C20 C 0.9041(10) 0.0315(17) 0.5937(14) 0.084(16) Uani 1 1 d G . . . .
H20 H 0.906963 -0.031451 0.584940 0.101 Uiso 1 1 calc R . . . .
C19 C 0.9371(8) 0.077(2) 0.6196(14) 0.094(17) Uani 1 1 d G U . . .
H19 H 0.962050 0.044547 0.628096 0.113 Uiso 1 1 calc R . . . .
C18 C 0.9329(8) 0.171(2) 0.6327(13) 0.088(16) Uani 1 1 d G U . . .
H18 H 0.954972 0.201478 0.650048 0.106 Uiso 1 1 calc R . . . .
C17 C 0.8956(10) 0.2195(18) 0.6200(12) 0.075(10) Uani 1 1 d G U . . .
H17 H 0.892807 0.282412 0.628845 0.090 Uiso 1 1 calc R . . . .
C22 C 0.7972(7) 0.1859(17) 0.5130(7) 0.041(9) Uani 1 1 d . . . . .
C23 C 0.7588(7) 0.137(2) 0.5068(7) 0.054(11) Uani 1 1 d G U . . .
H23 H 0.740065 0.130564 0.534257 0.064 Uiso 1 1 calc R . . . .
C24 C 0.7485(7) 0.099(2) 0.4594(9) 0.060(11) Uani 1 1 d G . . . .
H24 H 0.722887 0.066061 0.455234 0.072 Uiso 1 1 calc R . . . .
C25 C 0.7766(10) 0.1086(19) 0.4183(7) 0.068(12) Uani 1 1 d G . . . .
H25 H 0.769691 0.082789 0.386641 0.082 Uiso 1 1 calc R . . . .
C26 C 0.8149(9) 0.1573(19) 0.4246(8) 0.059(12) Uani 1 1 d G . . . .
H26 H 0.833672 0.164021 0.397071 0.071 Uiso 1 1 calc R . . . .
C27 C 0.8252(7) 0.1960(17) 0.4719(10) 0.057(11) Uani 1 1 d G U . . .
H27 H 0.850851 0.228526 0.476094 0.069 Uiso 1 1 calc R . . . .
C28 C 0.7155(9) 0.621(2) 0.5096(12) 0.034(8) Uani 1 1 d . U . . .
C29 C 0.6783(12) 0.651(2) 0.4935(13) 0.040(8) Uani 1 1 d . U . . .
C30 C 0.6341(13) 0.671(3) 0.4852(15) 0.055(11) Uani 1 1 d . . . . .
C31 C 0.6223(14) 0.745(3) 0.4457(15) 0.056(11) Uani 1 1 d . U . . .
H31A H 0.605426 0.718032 0.417956 0.068 Uiso 1 1 calc DR . . . .
H31B H 0.647612 0.774717 0.431611 0.068 Uiso 1 1 calc R . . . .
C32 C 0.593(2) 0.820(5) 0.481(2) 0.104(19) Uani 1 1 d . U . . .
H32 H 0.575710 0.865991 0.462698 0.125 Uiso 1 1 calc R . . . .
C33 C 0.6288(15) 0.860(4) 0.5180(18) 0.070(13) Uani 1 1 d . U . . .
H33A H 0.653841 0.879072 0.498576 0.084 Uiso 1 1 calc R . . . .
H33B H 0.618137 0.912985 0.537347 0.084 Uiso 1 1 calc R . . . .
C34 C 0.6390(14) 0.782(4) 0.5516(18) 0.073(13) Uani 1 1 d . U . . .
H34A H 0.634045 0.799830 0.586998 0.087 Uiso 1 1 calc R . . . .
H34B H 0.668864 0.764571 0.547681 0.087 Uiso 1 1 calc R . . . .
C35 C 0.6104(10) 0.703(3) 0.5369(15) 0.048(10) Uani 1 1 d . . . . .
C36 C 0.6019(16) 0.626(4) 0.5760(16) 0.082(16) Uani 1 1 d . U . . .
H36A H 0.572017 0.609534 0.575056 0.123 Uiso 1 1 calc GR . . . .
H36B H 0.609034 0.649071 0.609594 0.123 Uiso 1 1 calc GR . . . .
H36C H 0.619077 0.572462 0.568190 0.123 Uiso 1 1 calc GR . . . .
C37 C 0.5711(16) 0.761(4) 0.514(2) 0.087(15) Uani 1 1 d . U . . .
C38 C 0.5470(18) 0.824(5) 0.553(3) 0.12(2) Uani 1 1 d . U . . .
H38A H 0.566919 0.866748 0.568181 0.178 Uiso 1 1 calc GR . . . .
H38B H 0.534110 0.785577 0.578692 0.178 Uiso 1 1 calc GR . . . .
H38C H 0.524990 0.858762 0.535188 0.178 Uiso 1 1 calc GR . . . .
C39 C 0.5362(13) 0.700(4) 0.4857(19) 0.089(16) Uani 1 1 d . U . . .
H39A H 0.508256 0.725926 0.492280 0.133 Uiso 1 1 calc GR . . . .
H39B H 0.537382 0.636860 0.498101 0.133 Uiso 1 1 calc DGR . . . .
H39C H 0.541612 0.700679 0.449430 0.133 Uiso 1 1 calc DGR . . . .
C40 C 0.8296(11) 0.553(2) 0.5669(14) 0.041(7) Uani 1 1 d . U . . .
C41 C 0.8687(12) 0.533(3) 0.5815(14) 0.046(6) Uani 1 1 d . U . . .
C42 C 0.9135(14) 0.520(3) 0.5980(17) 0.057(8) Uani 1 1 d . U . . .
C43 C 0.9218(19) 0.469(4) 0.651(2) 0.089(16) Uani 1 1 d . U . . .
H43A H 0.895402 0.452419 0.668661 0.107 Uiso 1 1 calc R . . . .
H43B H 0.939962 0.413729 0.647534 0.107 Uiso 1 1 calc R . . . .
C44 C 0.9455(18) 0.553(5) 0.676(2) 0.097(18) Uani 1 1 d . U . . .
H44 H 0.961810 0.533443 0.706238 0.116 Uiso 1 1 calc R . . . .
C45 C 0.912(2) 0.627(5) 0.689(3) 0.11(2) Uani 1 1 d . U . . .
H45A H 0.886534 0.598874 0.703121 0.131 Uiso 1 1 calc R . . . .
H45B H 0.923795 0.670885 0.714597 0.131 Uiso 1 1 calc R . . . .
C46 C 0.9037(13) 0.674(3) 0.6431(16) 0.057(11) Uani 1 1 d . U . . .
H46A H 0.909854 0.740132 0.645555 0.068 Uiso 1 1 calc R . . . .
H46B H 0.874031 0.664987 0.632761 0.068 Uiso 1 1 calc R . . . .
C47 C 0.9361(13) 0.622(3) 0.6045(18) 0.061(10) Uani 1 1 d . U . . .
C48 C 0.9733(15) 0.599(4) 0.638(2) 0.078(12) Uani 1 1 d . U . . .
C49 C 0.9424(15) 0.667(4) 0.555(2) 0.077(12) Uani 1 1 d . U . . .
H49A H 0.972310 0.664636 0.546141 0.116 Uiso 1 1 calc GR . . . .
H49B H 0.933165 0.730923 0.556952 0.116 Uiso 1 1 calc GR . . . .
H49C H 0.925945 0.634379 0.529511 0.116 Uiso 1 1 calc GR . . . .
C50 C 0.9981(19) 0.680(4) 0.655(3) 0.103(14) Uani 1 1 d . U . . .
H50A H 0.997628 0.685887 0.692097 0.154 Uiso 1 1 d R . . . .
H50B H 0.985608 0.734657 0.640197 0.154 Uiso 1 1 d R . . . .
H50C H 1.027228 0.673107 0.644007 0.154 Uiso 1 1 d R . . . .
C51 C 1.007(2) 0.529(6) 0.623(3) 0.14(3) Uani 1 1 d . U . . .
H51A H 1.016865 0.543205 0.588996 0.213 Uiso 1 1 calc GR . . . .
H51B H 0.994641 0.467306 0.623449 0.213 Uiso 1 1 calc GR . . . .
H51C H 1.030366 0.532231 0.646572 0.213 Uiso 1 1 calc GR . . . .
P3 P 0.6672(4) 0.0266(9) 0.6616(4) 0.063(3) Uani 1 1 d . . . . .
F1 F 0.6780(16) -0.074(2) 0.6472(16) 0.143(16) Uani 1 1 d . . . . .
F2 F 0.665(2) 0.125(3) 0.675(2) 0.21(3) Uani 1 1 d . . . . .
F3 F 0.6519(11) -0.002(3) 0.7172(10) 0.115(12) Uani 1 1 d . U . . .
F4 F 0.6839(12) 0.054(2) 0.6066(10) 0.110(12) Uani 1 1 d . . . . .
F5 F 0.7166(14) 0.019(4) 0.6820(13) 0.17(2) Uani 1 1 d . . . . .
F6 F 0.6222(12) 0.019(4) 0.6410(17) 0.167(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.245(4) . ?
Au1 Au3 3.238(3) . ?
Au1 Au3 3.312(3) 3_566 ?
Au1 P1 2.302(8) . ?
Au1 C28 2.19(3) 3_566 ?
Au1 C29 2.33(3) 3_566 ?
Au2 Au3 3.190(3) 3_566 ?
Au2 Au3 3.283(4) . ?
Au2 P2 2.302(10) . ?
Au2 C40 2.22(3) . ?
Au2 C41 2.39(4) . ?
Au3 Au3 3.242(4) 3_566 ?
Au3 C28 1.99(3) . ?
Au3 C40 1.99(3) . ?
P1 C1 1.81(4) . ?
P1 C7 1.808(19) . ?
P1 C13 1.76(2) . ?
P2 C15 1.81(3) . ?
P2 C16 1.84(2) . ?
P2 C22 1.856(19) . ?
O1 H1 0.8200 . ?
O1 C30 1.49(5) . ?
O2 H2 0.8198 . ?
O2 C42 1.49(6) . ?
C1 C2 1.38(5) . ?
C1 C6 1.35(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.40(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.45(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.56(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.56(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.30(4) . ?
C29 C30 1.42(5) . ?
C30 C31 1.52(5) . ?
C30 C35 1.60(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.69(7) . ?
C32 H32 0.9800 . ?
C32 C33 1.57(7) . ?
C32 C37 1.37(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.45(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.49(6) . ?
C35 C36 1.51(6) . ?
C35 C37 1.60(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.55(7) . ?
C37 C39 1.57(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.31(5) . ?
C41 C42 1.47(5) . ?
C42 C43 1.59(7) . ?
C42 C47 1.62(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.55(8) . ?
C44 H44 0.9800 . ?
C44 C45 1.52(8) . ?
C44 C48 1.47(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.40(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.60(6) . ?
C47 C48 1.49(7) . ?
C47 C49 1.45(7) . ?
C48 C50 1.46(7) . ?
C48 C51 1.50(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9603 . ?
C50 H50C 0.9595 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
P3 F1 1.53(3) . ?
P3 F2 1.44(4) . ?
P3 F3 1.58(3) . ?
P3 F4 1.58(3) . ?
P3 F5 1.63(4) . ?
P3 F6 1.51(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au2 Au1 Au3 58.22(5) . 3_566 ?
Au3 Au1 Au2 60.86(6) . . ?
Au3 Au1 Au3 59.32(5) . 3_566 ?
P1 Au1 Au2 82.1(2) . . ?
P1 Au1 Au3 92.5(2) . . ?
P1 Au1 Au3 138.5(2) . 3_566 ?
P1 Au1 C29 152.5(9) . 3_566 ?
C28 Au1 Au2 91.8(7) 3_566 . ?
C28 Au1 Au3 84.1(8) 3_566 . ?
C28 Au1 Au3 35.5(7) 3_566 3_566 ?
C28 Au1 P1 173.8(7) 3_566 . ?
C28 Au1 C29 33.3(11) 3_566 3_566 ?
C29 Au1 Au2 121.9(8) 3_566 . ?
C29 Au1 Au3 68.7(9) 3_566 3_566 ?
C29 Au1 Au3 110.5(9) 3_566 . ?
Au1 Au2 Au3 59.48(6) . . ?
Au3 Au2 Au1 61.95(6) 3_566 . ?
Au3 Au2 Au3 60.09(6) 3_566 . ?
P2 Au2 Au1 82.6(2) . . ?
P2 Au2 Au3 140.2(2) . . ?
P2 Au2 Au3 92.9(2) . 3_566 ?
P2 Au2 C41 150.4(9) . . ?
C40 Au2 Au1 91.8(9) . . ?
C40 Au2 Au3 88.5(9) . 3_566 ?
C40 Au2 Au3 36.3(9) . . ?
C40 Au2 P2 172.7(10) . . ?
C40 Au2 C41 32.7(12) . . ?
C41 Au2 Au1 122.2(9) . . ?
C41 Au2 Au3 68.9(9) . . ?
C41 Au2 Au3 112.4(8) . 3_566 ?
Au1 Au3 Au1 91.63(7) . 3_566 ?
Au1 Au3 Au2 59.66(9) . . ?
Au1 Au3 Au3 61.47(8) . 3_566 ?
Au2 Au3 Au1 59.83(9) 3_566 3_566 ?
Au2 Au3 Au1 122.84(6) 3_566 . ?
Au2 Au3 Au1 117.72(6) . 3_566 ?
Au2 Au3 Au2 89.43(7) 3_566 . ?
Au2 Au3 Au3 61.38(7) 3_566 3_566 ?
Au3 Au3 Au1 59.21(6) 3_566 3_566 ?
Au3 Au3 Au2 58.53(8) 3_566 . ?
C28 Au3 Au1 39.9(9) . 3_566 ?
C28 Au3 Au1 80.9(10) . . ?
C28 Au3 Au2 97.5(10) . 3_566 ?
C28 Au3 Au2 136.1(10) . . ?
C28 Au3 Au3 87.2(9) . 3_566 ?
C28 Au3 C40 177.3(14) . . ?
C40 Au3 Au1 96.4(10) . . ?
C40 Au3 Au1 140.3(11) . 3_566 ?
C40 Au3 Au2 83.6(10) . 3_566 ?
C40 Au3 Au2 41.3(10) . . ?
C40 Au3 Au3 91.2(11) . 3_566 ?
C1 P1 Au1 111.6(11) . . ?
C7 P1 Au1 115.7(9) . . ?
C7 P1 C1 103.5(16) . . ?
C13 P1 Au1 113.5(10) . . ?
C13 P1 C1 105.9(15) . . ?
C13 P1 C7 105.8(13) . . ?
C15 P2 Au2 111.1(11) . . ?
C15 P2 C16 108.4(14) . . ?
C15 P2 C22 106.6(12) . . ?
C16 P2 Au2 113.2(11) . . ?
C16 P2 C22 105.7(13) . . ?
C22 P2 Au2 111.5(9) . . ?
C30 O1 H1 109.5 . . ?
C42 O2 H2 108.1 . . ?
C2 C1 P1 128(3) . . ?
C6 C1 P1 112(3) . . ?
C6 C1 C2 120(4) . . ?
C1 C2 H2A 119.4 . . ?
C1 C2 C3 121(4) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 119(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 120(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118(4) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 122(4) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 P1 121.2(16) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P1 118.7(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
P1 C13 H13A 107.6 . . ?
P1 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C14 C13 P1 118.9(19) . . ?
C14 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
C13 C14 H14A 107.5 . . ?
C13 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C15 C14 C13 119(2) . . ?
C15 C14 H14A 107.5 . . ?
C15 C14 H14B 107.5 . . ?
P2 C15 H15A 108.1 . . ?
P2 C15 H15B 108.1 . . ?
C14 C15 P2 117(2) . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 P2 119.6(18) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 P2 120.3(18) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C23 C22 P2 123.4(14) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 P2 116.6(14) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
Au3 C28 Au1 104.6(13) . 3_566 ?
C29 C28 Au1 79(2) . 3_566 ?
C29 C28 Au3 173(3) . . ?
C28 C29 Au1 68(2) . 3_566 ?
C28 C29 C30 167(4) . . ?
C30 C29 Au1 121(2) . 3_566 ?
O1 C30 C31 108(3) . . ?
O1 C30 C35 109(3) . . ?
C29 C30 O1 104(3) . . ?
C29 C30 C31 118(4) . . ?
C29 C30 C35 112(3) . . ?
C31 C30 C35 105(3) . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C30 C31 C32 101(4) . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
C31 C32 H32 116.5 . . ?
C33 C32 C31 100(4) . . ?
C33 C32 H32 116.5 . . ?
C37 C32 C31 102(5) . . ?
C37 C32 H32 116.5 . . ?
C37 C32 C33 102(5) . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104(5) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
C33 C34 C35 107(4) . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C34 C35 C30 99(3) . . ?
C34 C35 C36 119(4) . . ?
C34 C35 C37 99(4) . . ?
C36 C35 C30 116(3) . . ?
C36 C35 C37 120(4) . . ?
C37 C35 C30 100(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C35 100(4) . . ?
C32 C37 C38 106(6) . . ?
C32 C37 C39 113(5) . . ?
C38 C37 C35 115(5) . . ?
C38 C37 C39 107(4) . . ?
C39 C37 C35 115(4) . . ?
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 . . ?
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 . . ?
Au3 C40 Au2 102.4(15) . . ?
C41 C40 Au2 81(2) . . ?
C41 C40 Au3 174(3) . . ?
C40 C41 Au2 67(2) . . ?
C40 C41 C42 175(4) . . ?
C42 C41 Au2 118(3) . . ?
O2 C42 C43 108(4) . . ?
O2 C42 C47 108(4) . . ?
C41 C42 O2 108(4) . . ?
C41 C42 C43 118(4) . . ?
C41 C42 C47 109(3) . . ?
C43 C42 C47 105(4) . . ?
C42 C43 H43A 112.8 . . ?
C42 C43 H43B 112.8 . . ?
H43A C43 H43B 110.2 . . ?
C44 C43 C42 95(4) . . ?
C44 C43 H43A 112.8 . . ?
C44 C43 H43B 112.8 . . ?
C43 C44 H44 111.3 . . ?
C45 C44 C43 108(5) . . ?
C45 C44 H44 111.3 . . ?
C48 C44 C43 110(5) . . ?
C48 C44 H44 111.3 . . ?
C48 C44 C45 104(5) . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 C44 105(5) . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C45 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C45 C46 C47 102(4) . . ?
H46A C46 H46B 109.3 . . ?
C47 C46 H46A 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C46 C47 C42 102(3) . . ?
C48 C47 C42 102(4) . . ?
C48 C47 C46 103(4) . . ?
C49 C47 C42 111(4) . . ?
C49 C47 C46 116(4) . . ?
C49 C47 C48 121(4) . . ?
C44 C48 C47 92(4) . . ?
C44 C48 C51 107(6) . . ?
C47 C48 C51 122(5) . . ?
C50 C48 C44 117(5) . . ?
C50 C48 C47 115(5) . . ?
C50 C48 C51 104(5) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 111.9 . . ?
C48 C50 H50B 107.4 . . ?
C48 C50 H50C 109.0 . . ?
H50A C50 H50B 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F1 P3 F3 93(2) . . ?
F1 P3 F4 86(2) . . ?
F1 P3 F5 79(3) . . ?
F2 P3 F1 169(3) . . ?
F2 P3 F3 91(3) . . ?
F2 P3 F4 89(3) . . ?
F2 P3 F5 92(3) . . ?
F2 P3 F6 97(3) . . ?
F3 P3 F5 88(2) . . ?
F4 P3 F3 178(2) . . ?
F4 P3 F5 90(2) . . ?
F6 P3 F1 93(3) . . ?
F6 P3 F3 92(2) . . ?
F6 P3 F4 90(2) . . ?
F6 P3 F5 171(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
Au1 P1 C1 C2 -128(3) . . . . ?
Au1 P1 C1 C6 56(3) . . . . ?
Au1 P1 C7 C8 -153.2(14) . . . . ?
Au1 P1 C7 C12 24(2) . . . . ?
Au1 P1 C13 C14 -54(2) . . . . ?
Au1 C28 C29 C30 130(15) 3_566 . . . ?
Au1 C29 C30 O1 59(4) 3_566 . . . ?
Au1 C29 C30 C31 -61(5) 3_566 . . . ?
Au1 C29 C30 C35 177(3) 3_566 . . . ?
Au2 P2 C15 C14 -56(2) . . . . ?
Au2 P2 C16 C21 -154.1(15) . . . . ?
Au2 P2 C16 C17 23.3(19) . . . . ?
Au2 P2 C22 C23 -121.8(13) . . . . ?
Au2 P2 C22 C27 59.1(14) . . . . ?
Au2 C41 C42 O2 62(4) . . . . ?
Au2 C41 C42 C43 -62(5) . . . . ?
Au2 C41 C42 C47 179(3) . . . . ?
P1 C1 C2 C3 -179(3) . . . . ?
P1 C1 C6 C5 176(4) . . . . ?
P1 C7 C8 C9 178(2) . . . . ?
P1 C7 C12 C11 -178(2) . . . . ?
P1 C13 C14 C15 55(3) . . . . ?
P2 C16 C21 C20 177(2) . . . . ?
P2 C16 C17 C18 -177(2) . . . . ?
P2 C22 C23 C24 -179.1(19) . . . . ?
P2 C22 C27 C26 179.2(17) . . . . ?
O1 C30 C31 C32 119(4) . . . . ?
O1 C30 C35 C34 170(3) . . . . ?
O1 C30 C35 C36 41(4) . . . . ?
O1 C30 C35 C37 -89(4) . . . . ?
O2 C42 C43 C44 117(4) . . . . ?
O2 C42 C47 C46 172(4) . . . . ?
O2 C42 C47 C48 -82(4) . . . . ?
O2 C42 C47 C49 48(5) . . . . ?
C1 P1 C7 C8 -31(2) . . . . ?
C1 P1 C7 C12 147(2) . . . . ?
C1 P1 C13 C14 -176(2) . . . . ?
C1 C2 C3 C4 4(6) . . . . ?
C2 C1 C6 C5 0(6) . . . . ?
C2 C3 C4 C5 -1(6) . . . . ?
C3 C4 C5 C6 -3(6) . . . . ?
C4 C5 C6 C1 3(7) . . . . ?
C6 C1 C2 C3 -3(6) . . . . ?
C7 P1 C1 C2 107(3) . . . . ?
C7 P1 C1 C6 -69(3) . . . . ?
C7 P1 C13 C14 74(2) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 P1 C1 C2 -4(4) . . . . ?
C13 P1 C1 C6 -180(3) . . . . ?
C13 P1 C7 C8 80.2(19) . . . . ?
C13 P1 C7 C12 -102.1(18) . . . . ?
C13 C14 C15 P2 63(3) . . . . ?
C15 P2 C16 C21 82(2) . . . . ?
C15 P2 C16 C17 -100.4(19) . . . . ?
C15 P2 C22 C23 0(2) . . . . ?
C15 P2 C22 C27 -179.6(15) . . . . ?
C16 P2 C15 C14 69(3) . . . . ?
C16 P2 C22 C23 114.7(17) . . . . ?
C16 P2 C22 C27 -64.4(17) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C22 P2 C15 C14 -177(2) . . . . ?
C22 P2 C16 C21 -32(2) . . . . ?
C22 P2 C16 C17 145.6(17) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C28 C29 C30 O1 -65(16) . . . . ?
C28 C29 C30 C31 175(14) . . . . ?
C28 C29 C30 C35 52(17) . . . . ?
C29 C30 C31 C32 -123(4) . . . . ?
C29 C30 C35 C34 55(5) . . . . ?
C29 C30 C35 C36 -74(5) . . . . ?
C29 C30 C35 C37 156(4) . . . . ?
C30 C31 C32 C33 68(5) . . . . ?
C30 C31 C32 C37 -37(5) . . . . ?
C30 C35 C37 C32 -52(5) . . . . ?
C30 C35 C37 C38 -165(5) . . . . ?
C30 C35 C37 C39 70(5) . . . . ?
C31 C30 C35 C34 -75(4) . . . . ?
C31 C30 C35 C36 157(4) . . . . ?
C31 C30 C35 C37 26(4) . . . . ?
C31 C32 C33 C34 -71(5) . . . . ?
C31 C32 C37 C35 54(5) . . . . ?
C31 C32 C37 C38 174(4) . . . . ?
C31 C32 C37 C39 -69(5) . . . . ?
C32 C33 C34 C35 -1(5) . . . . ?
C33 C32 C37 C35 -50(5) . . . . ?
C33 C32 C37 C38 70(6) . . . . ?
C33 C32 C37 C39 -173(4) . . . . ?
C33 C34 C35 C30 75(4) . . . . ?
C33 C34 C35 C36 -158(4) . . . . ?
C33 C34 C35 C37 -27(4) . . . . ?
C34 C35 C37 C32 49(5) . . . . ?
C34 C35 C37 C38 -64(6) . . . . ?
C34 C35 C37 C39 171(4) . . . . ?
C35 C30 C31 C32 3(4) . . . . ?
C36 C35 C37 C32 180(4) . . . . ?
C36 C35 C37 C38 66(6) . . . . ?
C36 C35 C37 C39 -59(6) . . . . ?
C37 C32 C33 C34 34(6) . . . . ?
C41 C42 C43 C44 -119(5) . . . . ?
C41 C42 C47 C46 54(4) . . . . ?
C41 C42 C47 C48 160(4) . . . . ?
C41 C42 C47 C49 -70(5) . . . . ?
C42 C43 C44 C45 74(5) . . . . ?
C42 C43 C44 C48 -39(6) . . . . ?
C42 C47 C48 C44 -53(4) . . . . ?
C42 C47 C48 C50 -174(4) . . . . ?
C42 C47 C48 C51 59(6) . . . . ?
C43 C42 C47 C46 -73(4) . . . . ?
C43 C42 C47 C48 33(5) . . . . ?
C43 C42 C47 C49 163(4) . . . . ?
C43 C44 C45 C46 -79(6) . . . . ?
C43 C44 C48 C47 61(5) . . . . ?
C43 C44 C48 C50 -180(5) . . . . ?
C43 C44 C48 C51 -64(6) . . . . ?
C44 C45 C46 C47 -3(6) . . . . ?
C45 C44 C48 C47 -55(5) . . . . ?
C45 C44 C48 C50 64(7) . . . . ?
C45 C44 C48 C51 -180(5) . . . . ?
C45 C46 C47 C42 73(5) . . . . ?
C45 C46 C47 C48 -32(5) . . . . ?
C45 C46 C47 C49 -167(4) . . . . ?
C46 C47 C48 C44 52(4) . . . . ?
C46 C47 C48 C50 -69(5) . . . . ?
C46 C47 C48 C51 164(5) . . . . ?
C47 C42 C43 C44 2(5) . . . . ?
C48 C44 C45 C46 38(6) . . . . ?
C49 C47 C48 C44 -176(5) . . . . ?
C49 C47 C48 C50 62(6) . . . . ?
C49 C47 C48 C51 -65(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(3)
2 0.10(3)

