# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1BG
_database_code_depnum_ccdc_archive 'CCDC 1902631'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_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         '2(C92 H112 Au P4), 2(Cl), C4 H8 O'
_chemical_formula_sum            'C188 H232 Au2 Cl2 O P8'
_chemical_formula_weight         3220.35
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   44.658(6)
_cell_length_b                   17.592(2)
_cell_length_c                   31.006(5)
_cell_angle_alpha                90
_cell_angle_beta                 133.755(3)
_cell_angle_gamma                90
_cell_volume                     17594(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0204 after correction.
The Ratio of minimum to maximum transmission is 0.8875.
The λ/2 correction factor is 0.0015.
;
_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    1.216
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         1.313
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14152
_reflns_number_total             15560
_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 V8.30C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_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         1.451
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.073
_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)+(0.0394P)²+59.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          SQUEEZE
_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. Restrained distances
 C96-C93
 1.54 with sigma of 0.02
 C93-C94
 1.54 with sigma of 0.02
 C94-C95
 1.54 with sigma of 0.02
 C96-O1
 1.43 with sigma of 0.02
 C95-O1
 1.54 with sigma of 0.01
 C96-C94
 2.4 with sigma of 0.01
 C96-C95
 2.4 with sigma of 0.01
 C93-C95
 2.4 with sigma of 0.01
 C94-O1
 2.4 with sigma of 0.01
 C93-O1
 2.4 with sigma of 0.01
3. Rigid bond restraints
 C79, C80, C78, C79A, C80A, C78A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C44, C44A, C46A, C45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C78 \\sim C79A \\sim C80A \\sim C78A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C44 \\sim C44A \\sim C46A \\sim C45A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79A)
\\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C44A)
\\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C45A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C96) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) = Uanis(C96) = Uanis(C93) = Uanis(C94) = Uanis(C95)
5. Others
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Fixed Sof: O1(0.5) C93(0.5) H93A(0.5) H93B(0.5) C95(0.5) H95A(0.5) H95B(0.5)
 C94(0.5) H94A(0.5) H94B(0.5) C96(0.5) H96A(0.5) H96B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C95(H95A,H95B), C94(H94A,H94B), C96(H96A,H96B)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C45(H45A,H45B,H45C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C36(H36A,H36B,H36C), C83(H83A,H83B,H83C), C79(H79A,H79B,H79C), C91(H91A,
 H91B,H91C), C80(H80A,H80B,H80C), C40(H40A,H40B,H40C), C82(H82A,H82B,H82C),
 C46(H46A,H46B,H46C), C33(H33A,H33B,H33C), C88(H88A,H88B,H88C), C44(H44A,H44B,
 H44C), C38(H38A,H38B,H38C), C87(H87A,H87B,H87C), C37(H37A,H37B,H37C), C41(H41A,
 H41B,H41C), C86(H86A,H86B,H86C), C42(H42A,H42B,H42C), C78(H78A,H78B,H78C),
 C34(H34A,H34B,H34C), C90(H90A,H90B,H90C), C44A(H44D,H44E,H44F), C46A(H46D,H46E,
 H46F), C45A(H45D,H45E,H45F), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F),
 C78A(H78D,H78E,H78F)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C70(H70), C9(H9), C8(H8), C63(H63), C26(H26), C52(H52),
 C21(H21), C17(H17), C66(H66), C11(H11), C51(H51), C75(H75), C23(H23), C69(H69),
  C49(H49), C2(H2), C30(H30), C62(H62), C18(H18), C2BA(H2BA), C72(H72),
 C12(H12), C15(H15), C48(H48), C64(H64), C29(H29), C58(H58), C3(H3), C55(H55),
 C57(H57), C61(H61), C27(H27), C76(H76), C73(H73), C54(H54), C6(H6), C5(H5),
 C67(H67)
;
_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 0.36805(2) 0.73436(2) 0.84026(2) 0.01733(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36847(2) 0.40226(4) 0.96956(3) 0.02756(16) Uani 1 1 d . . . . .
P3 P 0.29529(2) 0.69771(4) 0.76525(3) 0.01925(15) Uani 1 1 d . . . . .
P2 P 0.41474(2) 0.63038(4) 0.89958(3) 0.01767(15) Uani 1 1 d . . . . .
P1 P 0.41058(2) 0.76478(4) 0.82280(3) 0.01839(15) Uani 1 1 d . . . . .
P4 P 0.34099(2) 0.82009(4) 0.86633(3) 0.01898(15) Uani 1 1 d . . . . .
C47 C 0.27710(9) 0.64295(16) 0.79351(12) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.39298(9) 0.73904(17) 0.75132(13) 0.0216(6) Uani 1 1 d . . . . .
C24 C 0.47620(9) 0.64756(17) 1.02422(13) 0.0244(6) Uani 1 1 d . . . . .
H24 H 0.489665 0.680243 1.017670 0.029 Uiso 1 1 calc R . . . .
C20 C 0.41886(9) 0.56838(17) 0.98630(13) 0.0215(6) Uani 1 1 d . . . . .
H20 H 0.392808 0.546073 0.953712 0.026 Uiso 1 1 calc R . . . .
C19 C 0.43890(9) 0.61220(16) 0.97566(12) 0.0194(6) Uani 1 1 d . . . . .
C70 C 0.30250(9) 0.78336(18) 0.90727(14) 0.0277(7) Uani 1 1 d . . . . .
H70 H 0.277841 0.805272 0.871488 0.033 Uiso 1 1 calc R . . . .
C68 C 0.33894(10) 0.72652(17) 1.00366(14) 0.0264(7) Uani 1 1 d . . . . .
C65 C 0.33707(9) 0.77753(16) 0.91574(13) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.35682(11) 0.76654(18) 0.64909(15) 0.0319(8) Uani 1 1 d . . . . .
H9 H 0.341341 0.801377 0.616681 0.038 Uiso 1 1 calc R . . . .
C60 C 0.28792(9) 0.83919(17) 0.79532(12) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.43309(9) 0.85978(16) 0.84035(13) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.37012(10) 0.78871(18) 0.70303(14) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.363575 0.838033 0.706960 0.033 Uiso 1 1 calc R . . . .
C63 C 0.20977(10) 0.87184(19) 0.68324(14) 0.0336(8) Uani 1 1 d . . . . .
H63 H 0.183460 0.883479 0.644954 0.040 Uiso 1 1 calc R . . . .
C26 C 0.36790(9) 0.54035(17) 0.79855(13) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.357846 0.587770 0.778274 0.028 Uiso 1 1 calc R . . . .
C52 C 0.30396(9) 0.59805(17) 0.84384(13) 0.0239(6) Uani 1 1 d . . . . .
H52 H 0.332359 0.595855 0.864113 0.029 Uiso 1 1 calc R . . . .
C21 C 0.43646(9) 0.55668(17) 1.04418(13) 0.0228(6) Uani 1 1 d . . . . .
H21 H 0.422183 0.526223 1.050438 0.027 Uiso 1 1 calc R . . . .
C71 C 0.35999(9) 0.91514(17) 0.89804(13) 0.0229(6) Uani 1 1 d . . . . .
C56 C 0.24237(10) 0.57273(18) 0.59274(13) 0.0275(7) Uani 1 1 d . . . . .
C17 C 0.52469(9) 0.66803(18) 0.91655(14) 0.0262(7) Uani 1 1 d . . . . .
H17 H 0.547163 0.675110 0.919545 0.031 Uiso 1 1 calc R . . . .
C66 C 0.37262(10) 0.74268(18) 0.96807(14) 0.0262(7) Uani 1 1 d . . . . .
H66 H 0.396386 0.735804 0.974066 0.031 Uiso 1 1 calc R . . . .
C53 C 0.27124(9) 0.65175(17) 0.69501(12) 0.0217(6) Uani 1 1 d . . . . .
C11 C 0.38638(10) 0.64454(18) 0.68875(14) 0.0302(7) Uani 1 1 d . . . . .
H11 H 0.391405 0.594112 0.684129 0.036 Uiso 1 1 calc R . . . .
C74 C 0.38746(9) 1.06449(18) 0.94438(14) 0.0300(7) Uani 1 1 d . . . . .
C39 C 0.49659(10) 0.5704(2) 1.15772(13) 0.0297(7) Uani 1 1 d . . . . .
C51 C 0.29028(9) 0.55600(18) 0.86544(13) 0.0258(6) Uani 1 1 d . . . . .
H51 H 0.309429 0.525529 0.900104 0.031 Uiso 1 1 calc R . . . .
C50 C 0.24901(9) 0.55799(18) 0.83699(13) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.47201(10) 1.00433(17) 0.87738(14) 0.0286(7) Uani 1 1 d . . . . .
C75 C 0.37450(11) 1.04391(19) 0.89023(15) 0.0352(8) Uani 1 1 d . . . . .
H75 H 0.374639 1.080995 0.868098 0.042 Uiso 1 1 calc R . . . .
C23 C 0.49350(10) 0.63521(18) 1.08156(13) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.519037 0.659108 1.114017 0.032 Uiso 1 1 calc R . . . .
C69 C 0.30327(10) 0.75756(19) 0.95044(15) 0.0297(7) Uani 1 1 d . . . . .
H69 H 0.278939 0.761275 0.943338 0.036 Uiso 1 1 calc R . . . .
C49 C 0.22213(9) 0.60402(19) 0.78645(14) 0.0291(7) Uani 1 1 d . . . . .
H49 H 0.193723 0.606354 0.766132 0.035 Uiso 1 1 calc R . . . .
C2 C 0.43825(10) 0.90189(18) 0.88278(14) 0.0301(7) Uani 1 1 d . . . . .
H2 H 0.428722 0.882014 0.899997 0.036 Uiso 1 1 calc R . . . .
C14 C 0.45866(9) 0.64698(16) 0.90713(12) 0.0199(6) Uani 1 1 d . . . . .
C30 C 0.40877(9) 0.46831(17) 0.88849(14) 0.0273(7) Uani 1 1 d . . . . .
H30 H 0.427525 0.465445 0.930736 0.033 Uiso 1 1 calc R . . . .
C32 C 0.51657(12) 1.0998(2) 0.96161(17) 0.0423(9) Uani 1 1 d . . . . .
H32A H 0.539730 1.063842 0.985803 0.063 Uiso 1 1 calc R . . . .
H32B H 0.527375 1.151880 0.971562 0.063 Uiso 1 1 calc R . . . .
H32C H 0.499145 1.093364 0.969885 0.063 Uiso 1 1 calc R . . . .
C81 C 0.22848(12) 0.5290(2) 0.53873(15) 0.0357(8) Uani 1 1 d . . . . .
C62 C 0.22803(10) 0.92128(19) 0.73043(15) 0.0342(8) Uani 1 1 d . . . . .
H62 H 0.213882 0.966248 0.724768 0.041 Uiso 1 1 calc R . . . .
C18 C 0.49003(9) 0.71333(18) 0.87875(14) 0.0254(6) Uani 1 1 d . . . . .
H18 H 0.488651 0.751016 0.855486 0.030 Uiso 1 1 calc R . . . .
C2BA C 0.52698(9) 0.61230(18) 0.95018(14) 0.0270(7) Uani 1 1 d . . . . .
H2BA H 0.551214 0.581948 0.976907 0.032 Uiso 1 1 calc R . . . .
C72 C 0.37286(10) 0.93497(18) 0.95215(14) 0.0288(7) Uani 1 1 d . . . . .
H72 H 0.372425 0.898049 0.974079 0.035 Uiso 1 1 calc R . . . .
C12 C 0.40006(10) 0.66605(18) 0.74280(14) 0.0278(7) Uani 1 1 d . . . . .
H12 H 0.414531 0.630426 0.774640 0.033 Uiso 1 1 calc R . . . .
C15 C 0.49397(9) 0.60097(18) 0.94478(13) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.495204 0.561469 0.966855 0.031 Uiso 1 1 calc R . . . .
C48 C 0.23570(9) 0.64619(19) 0.76523(14) 0.0286(7) Uani 1 1 d . . . . .
H48 H 0.216742 0.677640 0.731131 0.034 Uiso 1 1 calc R . . . .
C28 C 0.36773(9) 0.40282(17) 0.79354(14) 0.0264(7) Uani 1 1 d . . . . .
C64 C 0.23002(9) 0.80506(19) 0.69197(13) 0.0287(7) Uani 1 1 d . . . . .
H64 H 0.217379 0.771037 0.659545 0.034 Uiso 1 1 calc R . . . .
C25 C 0.39584(8) 0.53905(16) 0.86078(12) 0.0194(6) Uani 1 1 d . . . . .
C29 C 0.39466(10) 0.40182(18) 0.85529(15) 0.0314(7) Uani 1 1 d . . . . .
H29 H 0.403688 0.354299 0.875397 0.038 Uiso 1 1 calc R . . . .
C13 C 0.45675(9) 0.70445(16) 0.87423(12) 0.0202(6) Uani 1 1 d . . . . .
C58 C 0.24319(10) 0.59269(19) 0.67074(14) 0.0305(7) Uani 1 1 d . . . . .
H58 H 0.233485 0.578186 0.688800 0.037 Uiso 1 1 calc R . . . .
C45 C 0.3438(13) 0.2679(19) 0.7739(18) 0.067(9) Uani 0.179(12) 1 d . U P A 1
H45A H 0.334885 0.224673 0.747341 0.101 Uiso 0.179(12) 1 calc R . P A 1
H45B H 0.368435 0.253724 0.815025 0.101 Uiso 0.179(12) 1 calc R . P A 1
H45C H 0.321404 0.282125 0.771393 0.101 Uiso 0.179(12) 1 calc R . P A 1
C3 C 0.45722(11) 0.9730(2) 0.90064(15) 0.0360(8) Uani 1 1 d . . . . .
H3 H 0.460101 1.000776 0.929610 0.043 Uiso 1 1 calc R . . . .
C22 C 0.47437(9) 0.58836(17) 1.09310(13) 0.0234(6) Uani 1 1 d . . . . .
C55 C 0.26998(11) 0.6333(2) 0.61695(15) 0.0365(8) Uani 1 1 d . . . . .
H55 H 0.279162 0.648669 0.598319 0.044 Uiso 1 1 calc R . . . .
C10 C 0.36551(10) 0.69451(18) 0.64107(14) 0.0282(7) Uani 1 1 d . . . . .
C57 C 0.22901(11) 0.55428(19) 0.62048(15) 0.0346(8) Uani 1 1 d . . . . .
H57 H 0.209580 0.514185 0.604661 0.042 Uiso 1 1 calc R . . . .
C84 C 0.26685(15) 0.4928(3) 0.55589(19) 0.0612(13) Uani 1 1 d . . . . .
H84A H 0.287078 0.532596 0.569125 0.092 Uiso 1 1 calc R . . . .
H84B H 0.279325 0.456285 0.588316 0.092 Uiso 1 1 calc R . . . .
H84C H 0.258613 0.466600 0.521150 0.092 Uiso 1 1 calc R . . . .
C61 C 0.26694(10) 0.90546(18) 0.78603(14) 0.0287(7) Uani 1 1 d . . . . .
H61 H 0.279411 0.940077 0.818070 0.034 Uiso 1 1 calc R . . . .
C27 C 0.35460(9) 0.47391(18) 0.76588(13) 0.0267(7) Uani 1 1 d . . . . .
H27 H 0.336100 0.476729 0.723671 0.032 Uiso 1 1 calc R . . . .
C76 C 0.36142(11) 0.97079(19) 0.86785(15) 0.0335(7) Uani 1 1 d . . . . .
H76 H 0.353283 0.958530 0.831133 0.040 Uiso 1 1 calc R . . . .
C73 C 0.38633(10) 1.00832(19) 0.97441(15) 0.0331(7) Uani 1 1 d . . . . .
H73 H 0.395071 1.020307 1.011575 0.040 Uiso 1 1 calc R . . . .
C92 C 0.36416(14) 1.1980(2) 0.9260(3) 0.0733(16) Uani 1 1 d . . . . .
H92A H 0.372513 1.250350 0.940817 0.110 Uiso 1 1 calc R . . . .
H92B H 0.354017 1.195113 0.886178 0.110 Uiso 1 1 calc R . . . .
H92C H 0.342066 1.182497 0.923854 0.110 Uiso 1 1 calc R . . . .
C36 C 0.38017(15) 0.7260(2) 0.5791(2) 0.0524(11) Uani 1 1 d . . . . .
H36A H 0.374052 0.779360 0.579634 0.079 Uiso 1 1 calc R . . . .
H36B H 0.409773 0.716337 0.613120 0.079 Uiso 1 1 calc R . . . .
H36C H 0.372950 0.715393 0.541856 0.079 Uiso 1 1 calc R . . . .
C35 C 0.35475(12) 0.6745(2) 0.58357(15) 0.0355(8) Uani 1 1 d . . . . .
C54 C 0.28441(11) 0.6716(2) 0.66700(14) 0.0354(8) Uani 1 1 d . . . . .
H54 H 0.303584 0.712135 0.682551 0.042 Uiso 1 1 calc R . . . .
C77 C 0.23234(10) 0.5121(2) 0.85874(15) 0.0337(8) Uani 1 1 d . . . . .
C59 C 0.26859(9) 0.78766(17) 0.74771(13) 0.0222(6) Uani 1 1 d . . . . .
C83 C 0.19764(16) 0.4663(2) 0.51839(19) 0.0609(13) Uani 1 1 d . . . . .
H83A H 0.210100 0.430678 0.551370 0.091 Uiso 1 1 calc R . . . .
H83B H 0.172594 0.488569 0.506091 0.091 Uiso 1 1 calc R . . . .
H83C H 0.190349 0.439114 0.484591 0.091 Uiso 1 1 calc R . . . .
C6 C 0.44783(11) 0.89062(19) 0.81682(16) 0.0331(7) Uani 1 1 d . . . . .
H6 H 0.444969 0.862791 0.787880 0.040 Uiso 1 1 calc R . . . .
C79 C 0.26538(14) 0.4656(3) 0.9135(2) 0.0414(13) Uani 0.798(6) 1 d . U P B 1
H79A H 0.287529 0.499237 0.945734 0.062 Uiso 0.798(6) 1 calc R . P B 1
H79B H 0.253303 0.438438 0.926003 0.062 Uiso 0.798(6) 1 calc R . P B 1
H79C H 0.276825 0.428869 0.904315 0.062 Uiso 0.798(6) 1 calc R . P B 1
C5 C 0.46674(11) 0.96168(19) 0.83494(16) 0.0347(8) Uani 1 1 d . . . . .
H5 H 0.476303 0.981519 0.817766 0.042 Uiso 1 1 calc R . . . .
C91 C 0.41756(15) 1.1529(3) 1.0309(2) 0.0600(12) Uani 1 1 d . . . . .
H91A H 0.441444 1.119003 1.058232 0.090 Uiso 1 1 calc R . . . .
H91B H 0.426116 1.205456 1.044904 0.090 Uiso 1 1 calc R . . . .
H91C H 0.395817 1.138483 1.029773 0.090 Uiso 1 1 calc R . . . .
C80 C 0.21475(16) 0.5698(3) 0.8746(2) 0.0455(13) Uani 0.798(6) 1 d . U P B 1
H80A H 0.193141 0.600700 0.839355 0.068 Uiso 0.798(6) 1 calc R . P B 1
H80B H 0.202902 0.542171 0.887263 0.068 Uiso 0.798(6) 1 calc R . P B 1
H80C H 0.237124 0.602991 0.907011 0.068 Uiso 0.798(6) 1 calc R . P B 1
C40 C 0.50685(12) 0.6445(2) 1.19174(15) 0.0407(9) Uani 1 1 d . . . . .
H40A H 0.521045 0.632697 1.233010 0.061 Uiso 1 1 calc R . . . .
H40B H 0.524904 0.675996 1.191639 0.061 Uiso 1 1 calc R . . . .
H40C H 0.481153 0.672174 1.172298 0.061 Uiso 1 1 calc R . . . .
C82 C 0.20858(12) 0.5839(2) 0.48688(15) 0.0432(9) Uani 1 1 d . . . . .
H82A H 0.228208 0.624619 0.499496 0.065 Uiso 1 1 calc R . . . .
H82B H 0.201263 0.556392 0.453169 0.065 Uiso 1 1 calc R . . . .
H82C H 0.183509 0.605846 0.474669 0.065 Uiso 1 1 calc R . . . .
C46 C 0.3124(7) 0.3472(14) 0.6839(11) 0.048(7) Uani 0.179(12) 1 d . U P A 1
H46A H 0.318596 0.390322 0.671132 0.072 Uiso 0.179(12) 1 calc R . P A 1
H46B H 0.306458 0.302149 0.660407 0.072 Uiso 0.179(12) 1 calc R . P A 1
H46C H 0.288171 0.359244 0.677585 0.072 Uiso 0.179(12) 1 calc R . P A 1
C33 C 0.45461(14) 1.1414(2) 0.8579(2) 0.0596(12) Uani 1 1 d . . . . .
H33A H 0.437878 1.132227 0.815376 0.089 Uiso 1 1 calc R . . . .
H33B H 0.437326 1.134831 0.866415 0.089 Uiso 1 1 calc R . . . .
H33C H 0.465556 1.193347 0.868092 0.089 Uiso 1 1 calc R . . . .
C88 C 0.30249(14) 0.7194(3) 1.0401(2) 0.0561(11) Uani 1 1 d . . . . .
H88A H 0.296688 0.774000 1.033145 0.084 Uiso 1 1 calc R . . . .
H88B H 0.279248 0.691273 1.004295 0.084 Uiso 1 1 calc R . . . .
H88C H 0.306176 0.703772 1.073884 0.084 Uiso 1 1 calc R . . . .
C89 C 0.40073(11) 1.14608(19) 0.96774(17) 0.0378(8) Uani 1 1 d . . . . .
C44 C 0.3862(7) 0.3080(14) 0.7535(10) 0.021(5) Uani 0.179(12) 1 d . U P A 1
H44A H 0.391969 0.352457 0.741141 0.031 Uiso 0.179(12) 1 calc R . P A 1
H44B H 0.411892 0.291086 0.792955 0.031 Uiso 0.179(12) 1 calc R . P A 1
H44C H 0.375192 0.266846 0.724506 0.031 Uiso 0.179(12) 1 calc R . P A 1
C43 C 0.35319(10) 0.32982(19) 0.75635(16) 0.0346(8) Uani 1 1 d . . . . .
C38 C 0.36471(14) 0.5916(2) 0.58274(18) 0.0481(10) Uani 1 1 d . . . . .
H38A H 0.348603 0.558020 0.585556 0.072 Uiso 1 1 calc R . . . .
H38B H 0.357538 0.581346 0.545442 0.072 Uiso 1 1 calc R . . . .
H38C H 0.394361 0.582291 0.616707 0.072 Uiso 1 1 calc R . . . .
C31 C 0.49064(11) 1.08483(19) 0.89513(16) 0.0372(8) Uani 1 1 d . . . . .
C85 C 0.34198(11) 0.7023(2) 1.05414(15) 0.0350(8) Uani 1 1 d . . . . .
C87 C 0.37810(17) 0.7449(3) 1.1111(2) 0.0713(15) Uani 1 1 d . . . . .
H87A H 0.403668 0.734389 1.120548 0.107 Uiso 1 1 calc R . . . .
H87B H 0.372467 0.799660 1.104924 0.107 Uiso 1 1 calc R . . . .
H87C H 0.381293 0.728039 1.144185 0.107 Uiso 1 1 calc R . . . .
C37 C 0.30837(13) 0.6885(2) 0.52841(16) 0.0483(10) Uani 1 1 d . . . . .
H37A H 0.301461 0.741398 0.528260 0.072 Uiso 1 1 calc R . . . .
H37B H 0.302463 0.678351 0.492064 0.072 Uiso 1 1 calc R . . . .
H37C H 0.291681 0.654477 0.529850 0.072 Uiso 1 1 calc R . . . .
C41 C 0.46974(11) 0.5200(2) 1.16020(15) 0.0441(9) Uani 1 1 d . . . . .
H41A H 0.484692 0.509484 1.201945 0.066 Uiso 1 1 calc R . . . .
H41B H 0.443741 0.546393 1.140895 0.066 Uiso 1 1 calc R . . . .
H41C H 0.463656 0.472094 1.139336 0.066 Uiso 1 1 calc R . . . .
C86 C 0.35001(17) 0.6167(3) 1.0647(2) 0.0665(14) Uani 1 1 d . . . . .
H86A H 0.375291 0.604329 1.073835 0.100 Uiso 1 1 calc R . . . .
H86B H 0.353413 0.601745 1.098342 0.100 Uiso 1 1 calc R . . . .
H86C H 0.326484 0.589247 1.028753 0.100 Uiso 1 1 calc R . . . .
C42 C 0.53657(10) 0.5268(2) 1.18727(14) 0.0356(8) Uani 1 1 d . . . . .
H42A H 0.551141 0.514856 1.228685 0.053 Uiso 1 1 calc R . . . .
H42B H 0.529698 0.479479 1.165332 0.053 Uiso 1 1 calc R . . . .
H42C H 0.554429 0.558129 1.186688 0.053 Uiso 1 1 calc R . . . .
C78 C 0.19775(16) 0.4608(3) 0.8083(2) 0.0493(14) Uani 0.798(6) 1 d . U P B 1
H78A H 0.176416 0.491658 0.772875 0.074 Uiso 0.798(6) 1 calc R . P B 1
H78B H 0.209025 0.424065 0.798850 0.074 Uiso 0.798(6) 1 calc R . P B 1
H78C H 0.185503 0.433634 0.820539 0.074 Uiso 0.798(6) 1 calc R . P B 1
C67 C 0.37311(10) 0.71837(18) 1.01088(14) 0.0275(7) Uani 1 1 d . . . . .
H67 H 0.397540 0.695394 1.046301 0.033 Uiso 1 1 calc R . . . .
C34 C 0.51868(13) 1.0972(2) 0.88364(19) 0.0509(10) Uani 1 1 d . . . . .
H34A H 0.541742 1.060927 0.907486 0.076 Uiso 1 1 calc R . . . .
H34B H 0.502576 1.089275 0.841176 0.076 Uiso 1 1 calc R . . . .
H34C H 0.529605 1.149130 0.894933 0.076 Uiso 1 1 calc R . . . .
C90 C 0.43622(13) 1.1708(2) 0.9732(2) 0.0548(11) Uani 1 1 d . . . . .
H90A H 0.459863 1.136488 1.000555 0.082 Uiso 1 1 calc R . . . .
H90B H 0.426832 1.168968 0.933836 0.082 Uiso 1 1 calc R . . . .
H90C H 0.444615 1.222844 0.988798 0.082 Uiso 1 1 calc R . . . .
O1 O 0.4335(4) 0.9927(8) 0.6527(6) 0.165(3) Uani 0.5 1 d D U P . .
C93 C 0.4058(6) 1.0589(9) 0.6849(9) 0.165(3) Uani 0.5 1 d D U P . .
H93A H 0.414714 1.070940 0.723577 0.198 Uiso 0.5 1 calc R . P . .
H93B H 0.384746 1.096717 0.655025 0.198 Uiso 0.5 1 calc R . P . .
C95 C 0.4164(6) 0.9359(7) 0.6648(8) 0.165(3) Uani 0.5 1 d D U P . .
H95A H 0.438437 0.910341 0.703549 0.198 Uiso 0.5 1 calc R . P . .
H95B H 0.400141 0.897122 0.632743 0.198 Uiso 0.5 1 calc R . P . .
C94 C 0.3887(5) 0.9837(11) 0.6661(8) 0.165(3) Uani 0.5 1 d D U P . .
H94A H 0.360174 0.985384 0.625886 0.198 Uiso 0.5 1 calc R . P . .
H94B H 0.387522 0.961440 0.694240 0.198 Uiso 0.5 1 calc R . P . .
C96 C 0.4428(5) 1.0618(8) 0.6914(8) 0.165(3) Uani 0.5 1 d D U P . .
H96A H 0.469267 1.055403 0.733476 0.198 Uiso 0.5 1 calc R . P . .
H96B H 0.443502 1.109828 0.675502 0.198 Uiso 0.5 1 calc R . P . .
C44A C 0.3718(3) 0.3260(5) 0.7312(5) 0.071(2) Uani 0.821(12) 1 d . U P A 2
H44D H 0.402048 0.327557 0.763689 0.106 Uiso 0.821(12) 1 calc R . P A 2
H44E H 0.363324 0.278641 0.708661 0.106 Uiso 0.821(12) 1 calc R . P A 2
H44F H 0.362194 0.369428 0.704484 0.106 Uiso 0.821(12) 1 calc R . P A 2
C46A C 0.30659(13) 0.3276(3) 0.7073(2) 0.0393(15) Uani 0.821(12) 1 d . U P A 2
H46D H 0.294912 0.330156 0.724853 0.059 Uiso 0.821(12) 1 calc R . P A 2
H46E H 0.296701 0.370997 0.680552 0.059 Uiso 0.821(12) 1 calc R . P A 2
H46F H 0.297832 0.280210 0.684729 0.059 Uiso 0.821(12) 1 calc R . P A 2
C45A C 0.3663(2) 0.2582(3) 0.7961(3) 0.062(2) Uani 0.821(12) 1 d . U P A 2
H45D H 0.354011 0.260859 0.812667 0.092 Uiso 0.821(12) 1 calc R . P A 2
H45E H 0.356609 0.212178 0.771736 0.092 Uiso 0.821(12) 1 calc R . P A 2
H45F H 0.396608 0.256688 0.828743 0.092 Uiso 0.821(12) 1 calc R . P A 2
C79A C 0.2608(7) 0.5194(14) 0.9248(9) 0.052(6) Uani 0.202(6) 1 d . U P B 2
H79D H 0.289601 0.515829 0.943700 0.078 Uiso 0.202(6) 1 calc R . P B 2
H79E H 0.256361 0.568726 0.934410 0.078 Uiso 0.202(6) 1 calc R . P B 2
H79F H 0.255097 0.478542 0.939794 0.078 Uiso 0.202(6) 1 calc R . P B 2
C80A C 0.1870(7) 0.5167(15) 0.8243(11) 0.064(7) Uani 0.202(6) 1 d . U P B 2
H80D H 0.170670 0.511441 0.781575 0.097 Uiso 0.202(6) 1 calc R . P B 2
H80E H 0.179777 0.475776 0.837174 0.097 Uiso 0.202(6) 1 calc R . P B 2
H80F H 0.181040 0.565960 0.831790 0.097 Uiso 0.202(6) 1 calc R . P B 2
C78A C 0.2376(6) 0.4183(11) 0.8524(9) 0.042(5) Uani 0.202(6) 1 d . U P B 2
H78D H 0.220176 0.405436 0.810187 0.063 Uiso 0.202(6) 1 calc R . P B 2
H78E H 0.266684 0.407358 0.874452 0.063 Uiso 0.202(6) 1 calc R . P B 2
H78F H 0.229107 0.387970 0.868878 0.063 Uiso 0.202(6) 1 calc R . P B 2


_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 P3 2.4353(8) . ?
Au1 P2 2.4024(7) . ?
Au1 P1 2.3681(8) . ?
Au1 P4 2.3959(7) . ?
P3 C47 1.828(3) . ?
P3 C53 1.821(3) . ?
P3 C59 1.823(3) . ?
P2 C19 1.820(3) . ?
P2 C14 1.831(3) . ?
P2 C25 1.827(3) . ?
P1 C7 1.824(3) . ?
P1 C1 1.829(3) . ?
P1 C13 1.837(3) . ?
P4 C65 1.819(3) . ?
P4 C60 1.833(3) . ?
P4 C71 1.824(3) . ?
C47 C52 1.382(4) . ?
C47 C48 1.396(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.391(4) . ?
C24 C19 1.400(4) . ?
C24 C23 1.380(4) . ?
C20 C19 1.383(4) . ?
C20 C21 1.389(4) . ?
C70 C65 1.379(4) . ?
C70 C69 1.391(5) . ?
C68 C69 1.387(5) . ?
C68 C85 1.535(4) . ?
C68 C67 1.388(5) . ?
C65 C66 1.402(4) . ?
C9 C8 1.388(5) . ?
C9 C10 1.397(5) . ?
C60 C61 1.395(4) . ?
C60 C59 1.408(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.387(4) . ?
C63 C62 1.383(5) . ?
C63 C64 1.390(5) . ?
C26 C25 1.396(4) . ?
C26 C27 1.383(4) . ?
C52 C51 1.391(4) . ?
C21 C22 1.388(4) . ?
C71 C72 1.391(4) . ?
C71 C76 1.386(5) . ?
C56 C81 1.531(4) . ?
C56 C55 1.392(5) . ?
C56 C57 1.382(5) . ?
C17 C18 1.377(4) . ?
C17 C2BA 1.382(4) . ?
C66 C67 1.380(4) . ?
C53 C58 1.382(4) . ?
C53 C54 1.389(4) . ?
C11 C12 1.382(4) . ?
C11 C10 1.386(4) . ?
C74 C75 1.393(5) . ?
C74 C73 1.382(5) . ?
C74 C89 1.530(4) . ?
C39 C22 1.533(4) . ?
C39 C40 1.535(5) . ?
C39 C41 1.535(5) . ?
C39 C42 1.534(5) . ?
C51 C50 1.389(4) . ?
C50 C49 1.397(4) . ?
C50 C77 1.534(4) . ?
C4 C3 1.385(5) . ?
C4 C5 1.386(5) . ?
C4 C31 1.539(4) . ?
C75 C76 1.384(5) . ?
C23 C22 1.400(4) . ?
C49 C48 1.379(5) . ?
C2 C3 1.393(5) . ?
C14 C15 1.399(4) . ?
C14 C13 1.396(4) . ?
C30 C25 1.391(4) . ?
C30 C29 1.388(4) . ?
C32 C31 1.535(5) . ?
C81 C84 1.538(6) . ?
C81 C83 1.521(5) . ?
C81 C82 1.526(5) . ?
C62 C61 1.388(4) . ?
C18 C13 1.401(4) . ?
C2BA C15 1.378(4) . ?
C72 C73 1.389(5) . ?
C28 C29 1.388(5) . ?
C28 C27 1.396(4) . ?
C28 C43 1.538(4) . ?
C64 C59 1.389(4) . ?
C58 C57 1.386(4) . ?
C45 C43 1.40(3) . ?
C55 C54 1.377(5) . ?
C10 C35 1.532(4) . ?
C92 C89 1.501(6) . ?
C36 C35 1.531(5) . ?
C35 C38 1.531(5) . ?
C35 C37 1.541(5) . ?
C77 C79 1.504(6) . ?
C77 C80 1.556(6) . ?
C77 C78 1.519(6) . ?
C77 C79A 1.49(2) . ?
C77 C80A 1.50(2) . ?
C77 C78A 1.70(2) . ?
C6 C5 1.391(5) . ?
C91 C89 1.543(6) . ?
C46 C43 1.67(2) . ?
C33 C31 1.531(5) . ?
C88 C85 1.526(5) . ?
C89 C90 1.536(5) . ?
C44 C43 1.59(3) . ?
C43 C44A 1.483(9) . ?
C43 C46A 1.506(5) . ?
C43 C45A 1.565(7) . ?
C31 C34 1.536(5) . ?
C85 C87 1.531(6) . ?
C85 C86 1.529(6) . ?
O1 C95 1.458(9) . ?
O1 C96 1.550(13) . ?
C93 C94 1.436(13) . ?
C93 C96 1.520(14) . ?
C95 C94 1.519(13) . ?

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 Au1 P3 114.07(3) . . ?
P1 Au1 P3 126.36(3) . . ?
P1 Au1 P2 86.47(3) . . ?
P1 Au1 P4 127.32(3) . . ?
P4 Au1 P3 80.65(3) . . ?
P4 Au1 P2 126.46(3) . . ?
C47 P3 Au1 115.06(9) . . ?
C53 P3 Au1 123.62(10) . . ?
C53 P3 C47 104.43(14) . . ?
C53 P3 C59 107.78(13) . . ?
C59 P3 Au1 102.74(10) . . ?
C59 P3 C47 100.65(14) . . ?
C19 P2 Au1 123.30(9) . . ?
C19 P2 C14 103.89(13) . . ?
C19 P2 C25 106.79(13) . . ?
C14 P2 Au1 105.20(10) . . ?
C25 P2 Au1 113.85(9) . . ?
C25 P2 C14 100.98(13) . . ?
C7 P1 Au1 118.82(10) . . ?
C7 P1 C1 105.94(14) . . ?
C7 P1 C13 101.13(13) . . ?
C1 P1 Au1 120.09(10) . . ?
C1 P1 C13 102.34(13) . . ?
C13 P1 Au1 105.51(10) . . ?
C65 P4 Au1 112.94(9) . . ?
C65 P4 C60 106.84(14) . . ?
C65 P4 C71 101.72(14) . . ?
C60 P4 Au1 104.18(10) . . ?
C71 P4 Au1 127.12(10) . . ?
C71 P4 C60 102.27(13) . . ?
C52 C47 P3 121.1(2) . . ?
C52 C47 C48 118.1(3) . . ?
C48 C47 P3 120.8(2) . . ?
C8 C7 P1 122.1(2) . . ?
C8 C7 C12 118.0(3) . . ?
C12 C7 P1 119.8(2) . . ?
C23 C24 C19 120.3(3) . . ?
C19 C20 C21 120.6(3) . . ?
C24 C19 P2 120.9(2) . . ?
C20 C19 P2 120.4(2) . . ?
C20 C19 C24 118.4(3) . . ?
C65 C70 C69 120.9(3) . . ?
C69 C68 C85 122.8(3) . . ?
C69 C68 C67 117.6(3) . . ?
C67 C68 C85 119.7(3) . . ?
C70 C65 P4 123.8(2) . . ?
C70 C65 C66 118.4(3) . . ?
C66 C65 P4 117.6(2) . . ?
C8 C9 C10 121.9(3) . . ?
C61 C60 P4 121.8(2) . . ?
C61 C60 C59 119.0(3) . . ?
C59 C60 P4 119.2(2) . . ?
C2 C1 P1 117.9(2) . . ?
C2 C1 C6 117.6(3) . . ?
C6 C1 P1 124.4(2) . . ?
C9 C8 C7 120.3(3) . . ?
C62 C63 C64 119.8(3) . . ?
C27 C26 C25 121.3(3) . . ?
C47 C52 C51 121.4(3) . . ?
C22 C21 C20 121.7(3) . . ?
C72 C71 P4 122.0(2) . . ?
C76 C71 P4 120.3(2) . . ?
C76 C71 C72 117.6(3) . . ?
C55 C56 C81 120.8(3) . . ?
C57 C56 C81 122.7(3) . . ?
C57 C56 C55 116.5(3) . . ?
C18 C17 C2BA 120.4(3) . . ?
C67 C66 C65 120.0(3) . . ?
C58 C53 P3 123.2(2) . . ?
C58 C53 C54 117.7(3) . . ?
C54 C53 P3 118.8(2) . . ?
C12 C11 C10 121.8(3) . . ?
C75 C74 C89 121.1(3) . . ?
C73 C74 C75 116.6(3) . . ?
C73 C74 C89 122.3(3) . . ?
C22 C39 C40 109.8(3) . . ?
C22 C39 C41 111.3(3) . . ?
C22 C39 C42 108.5(3) . . ?
C41 C39 C40 109.2(3) . . ?
C42 C39 C40 110.1(3) . . ?
C42 C39 C41 108.0(3) . . ?
C50 C51 C52 120.9(3) . . ?
C51 C50 C49 117.4(3) . . ?
C51 C50 C77 122.8(3) . . ?
C49 C50 C77 119.8(3) . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C31 121.0(3) . . ?
C5 C4 C31 122.2(3) . . ?
C76 C75 C74 121.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C68 C69 C70 121.1(3) . . ?
C48 C49 C50 121.8(3) . . ?
C1 C2 C3 121.0(3) . . ?
C15 C14 P2 120.3(2) . . ?
C13 C14 P2 120.2(2) . . ?
C13 C14 C15 119.5(3) . . ?
C29 C30 C25 120.9(3) . . ?
C56 C81 C84 108.5(3) . . ?
C83 C81 C56 112.6(3) . . ?
C83 C81 C84 108.4(4) . . ?
C83 C81 C82 108.8(3) . . ?
C82 C81 C56 109.6(3) . . ?
C82 C81 C84 108.9(3) . . ?
C63 C62 C61 120.3(3) . . ?
C17 C18 C13 120.7(3) . . ?
C15 C2BA C17 119.7(3) . . ?
C73 C72 C71 120.5(3) . . ?
C11 C12 C7 121.0(3) . . ?
C2BA C15 C14 120.7(3) . . ?
C49 C48 C47 120.4(3) . . ?
C29 C28 C27 117.0(3) . . ?
C29 C28 C43 122.5(3) . . ?
C27 C28 C43 120.5(3) . . ?
C59 C64 C63 120.6(3) . . ?
C26 C25 P2 117.4(2) . . ?
C30 C25 P2 125.1(2) . . ?
C30 C25 C26 117.4(3) . . ?
C28 C29 C30 121.9(3) . . ?
C14 C13 P1 121.2(2) . . ?
C14 C13 C18 118.9(3) . . ?
C18 C13 P1 119.9(2) . . ?
C53 C58 C57 121.1(3) . . ?
C4 C3 C2 121.9(3) . . ?
C21 C22 C39 122.9(3) . . ?
C21 C22 C23 117.1(3) . . ?
C23 C22 C39 119.9(3) . . ?
C54 C55 C56 122.2(3) . . ?
C9 C10 C35 120.9(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C35 122.3(3) . . ?
C56 C57 C58 121.8(3) . . ?
C62 C61 C60 120.6(3) . . ?
C26 C27 C28 121.5(3) . . ?
C75 C76 C71 121.2(3) . . ?
C74 C73 C72 122.3(3) . . ?
C10 C35 C37 110.7(3) . . ?
C36 C35 C10 108.3(3) . . ?
C36 C35 C37 108.5(3) . . ?
C38 C35 C10 112.1(3) . . ?
C38 C35 C36 108.7(3) . . ?
C38 C35 C37 108.4(3) . . ?
C55 C54 C53 120.7(3) . . ?
C50 C77 C80 107.4(3) . . ?
C50 C77 C78A 108.1(7) . . ?
C79 C77 C50 112.7(3) . . ?
C79 C77 C80 108.3(3) . . ?
C79 C77 C78 110.1(4) . . ?
C78 C77 C50 108.5(3) . . ?
C78 C77 C80 109.7(4) . . ?
C79A C77 C50 110.3(8) . . ?
C79A C77 C80A 114.8(13) . . ?
C79A C77 C78A 100.8(12) . . ?
C80A C77 C50 119.0(10) . . ?
C80A C77 C78A 101.4(12) . . ?
C60 C59 P3 116.5(2) . . ?
C64 C59 P3 123.7(2) . . ?
C64 C59 C60 119.7(3) . . ?
C1 C6 C5 121.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
C74 C89 C91 111.3(3) . . ?
C74 C89 C90 110.5(3) . . ?
C92 C89 C74 109.2(3) . . ?
C92 C89 C91 109.3(4) . . ?
C92 C89 C90 110.3(4) . . ?
C90 C89 C91 106.2(3) . . ?
C28 C43 C46 111.0(8) . . ?
C28 C43 C44 108.5(9) . . ?
C28 C43 C45A 110.4(3) . . ?
C45 C43 C28 116.2(14) . . ?
C45 C43 C46 108.7(18) . . ?
C45 C43 C44 111.9(17) . . ?
C44 C43 C46 99.2(13) . . ?
C44A C43 C28 109.4(4) . . ?
C44A C43 C46A 110.7(5) . . ?
C44A C43 C45A 109.7(5) . . ?
C46A C43 C28 110.5(3) . . ?
C46A C43 C45A 106.1(4) . . ?
C32 C31 C4 111.0(3) . . ?
C32 C31 C34 108.0(3) . . ?
C33 C31 C4 107.6(3) . . ?
C33 C31 C32 108.9(3) . . ?
C33 C31 C34 109.5(3) . . ?
C34 C31 C4 111.9(3) . . ?
C88 C85 C68 112.6(3) . . ?
C88 C85 C87 108.7(4) . . ?
C88 C85 C86 108.0(4) . . ?
C87 C85 C68 108.6(3) . . ?
C86 C85 C68 109.5(3) . . ?
C86 C85 C87 109.3(4) . . ?
C66 C67 C68 121.9(3) . . ?
C95 O1 C96 104.1(7) . . ?
C94 C93 C96 108.0(7) . . ?
O1 C95 C94 102.1(7) . . ?
C93 C94 C95 107.9(7) . . ?
C93 C96 O1 100.9(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.233 0.750 141.6 30.2 ?
2 0.000 0.291 0.250 55.6 0.9 ?
3 0.000 0.767 0.250 141.6 30.2 ?
4 0.000 0.709 0.750 55.6 0.9 ?
5 0.110 0.385 0.435 9.3 0.0 ?
6 0.110 0.615 0.935 9.3 0.0 ?
7 0.204 0.256 0.073 7.2 0.0 ?
8 0.204 0.744 0.573 7.2 0.0 ?
9 0.296 0.244 0.927 7.2 0.0 ?
10 0.296 0.756 0.427 7.2 0.0 ?
11 0.390 0.115 0.565 9.3 0.0 ?
12 0.390 0.885 0.065 9.3 0.0 ?
13 0.500 0.209 0.750 55.6 0.9 ?
14 0.500 0.791 0.250 55.6 0.9 ?
15 0.500 0.267 0.250 141.6 30.2 ?
16 0.500 0.733 0.750 141.6 30.2 ?
17 0.610 0.115 0.935 9.3 0.0 ?
18 0.610 0.885 0.435 9.3 0.0 ?
19 0.704 0.244 0.573 7.2 0.0 ?
20 0.704 0.756 0.073 7.2 0.0 ?
21 0.796 0.256 0.427 7.2 0.0 ?
22 0.796 0.744 0.927 7.2 0.0 ?
23 0.890 0.385 0.065 9.3 0.0 ?
24 0.890 0.615 0.565 9.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_1YL
_database_code_depnum_ccdc_archive 'CCDC 1902633'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-08
_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         '2(C92 H112 Au P4), 2(Cl), 5(O), 3(C H2 Cl2)'
_chemical_formula_sum            'C187 H230 Au2 Cl8 O5 P8'
_chemical_formula_weight         3483.02
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.891(2)
_cell_length_b                   17.780(3)
_cell_length_c                   19.707(3)
_cell_angle_alpha                100.322(2)
_cell_angle_beta                 106.859(2)
_cell_angle_gamma                111.240(2)
_cell_volume                     4707.9(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0328 after correction.
The Ratio of minimum to maximum transmission is 0.7923.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22535
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.296
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14340
_reflns_number_total             16621
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         -2.016
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         16621
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.069
_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)+(0.0881P)²+21.5938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1514
_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. Restrained distances
 C70-C69
 1.54 with sigma of 0.02
 C69-C72
 1.54 with sigma of 0.02
 C69-C71
 1.54 with sigma of 0.02
 C81-C84
 1.54 with sigma of 0.02
 C81-C82
 1.54 with sigma of 0.02
 C81-C83
 1.54 with sigma of 0.02
 C73-C75
 1.54 with sigma of 0.02
 C73-C76
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 Cl2-C93
 1.8 with sigma of 0.02
 Cl3-C93
 1.8 with sigma of 0.02
 C94-Cl4
 1.8 with sigma of 0.02
 C94-Cl0A
 1.8 with sigma of 0.02
 C70-C72
 2.54 with sigma of 0.04
 C72-C71
 2.54 with sigma of 0.04
 C71-C70
 2.54 with sigma of 0.04
 C83-C84
 2.54 with sigma of 0.04
 C84-C82
 2.54 with sigma of 0.04
 C82-C83
 2.54 with sigma of 0.04
 C83A-C84A
 2.54 with sigma of 0.04
 C84A-C82A
 2.54 with sigma of 0.04
 C82A-C83A
 2.54 with sigma of 0.04
 C75-C76
 2.54 with sigma of 0.04
 C76-C74
 2.54 with sigma of 0.04
 C75-C74
 2.54 with sigma of 0.04
 C74A-C75A
 2.54 with sigma of 0.04
 C75A-C76A
 2.54 with sigma of 0.04
 C76A-C74A
 2.54 with sigma of 0.04
 Cl2-Cl3
 3.2 with sigma of 0.04
 Cl0A-Cl4
 3.2 with sigma of 0.04
 C92A-C90A
 2.54 with sigma of 0.04
 C92A-C91A
 2.54 with sigma of 0.04
 C91A-C90A
 2.54 with sigma of 0.04
 C90-C91
 2.54 with sigma of 0.04
 C91-C92
 2.54 with sigma of 0.04
 C90-C92
 2.54 with sigma of 0.04
 C70-C69 \\sim C70A-C69
 with sigma of 0.02
 C69-C71 \\sim C69-C71A
 with sigma of 0.02
 C69-C72 \\sim C69-C72A
 with sigma of 0.02
 C81-C82 \\sim C81-C82A
 with sigma of 0.02
 C81-C84 \\sim C81-C84A
 with sigma of 0.02
 C81-C83 \\sim C81-C83A
 with sigma of 0.02
 C73-C76 \\sim C73-C76A
 with sigma of 0.02
 C73-C74 \\sim C73-C74A
 with sigma of 0.02
 C73-C75 \\sim C73-C75A
 with sigma of 0.02
 C89-C92 \\sim C89-C92A
 with sigma of 0.02
 C89-C90 \\sim C89-C90A
 with sigma of 0.02
 C89-C91 \\sim C89-C91A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C75) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C83A) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C82A)
\\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C70A) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C71A)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C72A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C92) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C90A) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C92A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(Cl3) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Sof(O1A)=1-FVAR(2)
 Sof(O1)=FVAR(2)
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(3)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(3)
 Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(4)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(4)
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=
 Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(5)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(5)
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=1-FVAR(6)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(6)
 Fixed Sof: Cl0A(0.5) Cl4(0.5) C94(0.5) H94A(0.5) H94B(0.5) O0AA(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C94(H94A,H94B)
5.b Me refined with riding coordinates:
 C67(H67A,H67B,H67C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C63(H63A,H63B,
 H63C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C64(H64A,H64B,H64C), C80(H80A,
 H80B,H80C), C78(H78A,H78B,H78C), C86(H86A,H86B,H86C), C79(H79A,H79B,H79C),
 C76(H76A,H76B,H76C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C83(H83A,H83B,
 H83C), C90(H90A,H90B,H90C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C92(H92A,
 H92B,H92C), C91(H91A,H91B,H91C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C70A(H70D,H70E,H70F), C72A(H72D,H72E,
 H72F), C71A(H71D,H71E,H71F), C83A(H83D,H83E,H83F), C84A(H84D,H84E,H84F),
 C82A(H82D,H82E,H82F), C75A(H75D,H75E,H75F), C76A(H76D,H76E,H76F), C74A(H74D,
 H74E,H74F), C90A(H90D,H90E,H90F), C91A(H91D,H91E,H91F), C92A(H92D,H92E,H92F)
5.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C44(H44), C11(H11), C46(H46), C45(H45), C32(H32), C30(H30),
 C56(H56), C12(H12), C57(H57), C17(H17), C59(H59), C24(H24), C26(H26), C14(H14),
  C8(H8), C33(H33), C16(H16), C54(H54), C60(H60), C42(H42), C6(H6), C9(H9),
 C41(H41), C50(H50), C20(H20), C15(H15), C3(H3), C38(H38), C23(H23), C27(H27),
 C53(H53), C2(H2), C29(H29), C35(H35), C36(H36), C39(H39), C5(H5), C51(H51),
 C21(H21)
;
_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 0.67412(2) 0.41398(2) 0.73321(2) 0.01874(9) Uani 1 1 d . . . . .
P1 P 0.55427(10) 0.46652(9) 0.71261(8) 0.0180(3) Uani 1 1 d . . . . .
P4 P 0.63952(10) 0.28318(9) 0.75913(8) 0.0195(3) Uani 1 1 d . . . . .
P3 P 0.81501(10) 0.46710(9) 0.84938(8) 0.0197(3) Uani 1 1 d . . . . .
P2 P 0.71000(10) 0.46134(9) 0.63499(8) 0.0192(3) Uani 1 1 d . . . . .
C47 C 0.6697(4) 0.2585(4) 0.9009(3) 0.0256(13) Uani 1 1 d . . . . .
H47 H 0.621117 0.201608 0.874257 0.031 Uiso 1 1 calc R . . . .
C48 C 0.6979(4) 0.3145(4) 0.8623(3) 0.0198(11) Uani 1 1 d . . . . .
C37 C 0.8728(4) 0.5762(4) 0.9121(3) 0.0237(12) Uani 1 1 d . . . . .
C44 C 0.8123(4) 0.4245(4) 0.9803(3) 0.0235(12) Uani 1 1 d . . . . .
H44 H 0.860365 0.481416 1.007615 0.028 Uiso 1 1 calc R . . . .
C25 C 0.6780(4) 0.3849(4) 0.5456(3) 0.0220(12) Uani 1 1 d . . . . .
C43 C 0.7713(4) 0.3979(4) 0.9021(3) 0.0208(12) Uani 1 1 d . . . . .
C11 C 0.2565(4) 0.3660(4) 0.5995(3) 0.0263(13) Uani 1 1 d . . . . .
H11 H 0.207524 0.385713 0.594192 0.032 Uiso 1 1 calc R . . . .
C46 C 0.7125(4) 0.2853(4) 0.9789(3) 0.0275(13) Uani 1 1 d . . . . .
H46 H 0.693169 0.246538 1.005161 0.033 Uiso 1 1 calc R . . . .
C45 C 0.7822(4) 0.3673(4) 1.0179(3) 0.0271(13) Uani 1 1 d . . . . .
H45 H 0.810317 0.385174 1.070991 0.032 Uiso 1 1 calc R . . . .
C34 C 1.0712(4) 0.4143(4) 0.8190(3) 0.0271(13) Uani 1 1 d . . . . .
C32 C 0.9434(4) 0.3888(4) 0.8695(3) 0.0278(13) Uani 1 1 d . . . . .
H32 H 0.909557 0.359556 0.896477 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6156(5) 0.3005(4) 0.5330(3) 0.0263(13) Uani 1 1 d . . . . .
H30 H 0.597337 0.284725 0.572024 0.032 Uiso 1 1 calc R . . . .
C56 C 0.4649(4) 0.2464(4) 0.7770(3) 0.0254(13) Uani 1 1 d . . . . .
H56 H 0.500153 0.301327 0.813428 0.031 Uiso 1 1 calc R . . . .
C49 C 0.6894(4) 0.2149(4) 0.7231(3) 0.0254(13) Uani 1 1 d . . . . .
C10 C 0.2324(4) 0.2846(4) 0.5546(3) 0.0244(12) Uani 1 1 d . . . . .
C31 C 0.9161(4) 0.4464(4) 0.8403(3) 0.0226(12) Uani 1 1 d . . . . .
C12 C 0.3515(4) 0.4183(4) 0.6516(3) 0.0254(13) Uani 1 1 d . . . . .
H12 H 0.365882 0.472827 0.682101 0.031 Uiso 1 1 calc R . . . .
C57 C 0.3669(5) 0.1998(4) 0.7626(4) 0.0304(14) Uani 1 1 d . . . . .
H57 H 0.336498 0.222623 0.789856 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6486(4) 0.5630(4) 0.5600(3) 0.0250(13) Uani 1 1 d . . . . .
H17 H 0.690420 0.558153 0.535203 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5759(4) 0.5277(4) 0.6483(3) 0.0203(11) Uani 1 1 d . . . . .
C59 C 0.3598(5) 0.0901(4) 0.6692(4) 0.0373(16) Uani 1 1 d . . . . .
H59 H 0.323527 0.036734 0.630592 0.045 Uiso 1 1 calc R . . . .
C24 C 0.9049(4) 0.5380(4) 0.6411(4) 0.0298(14) Uani 1 1 d . . . . .
H24 H 0.889050 0.489445 0.601637 0.036 Uiso 1 1 calc R . . . .
C26 C 0.7072(5) 0.4049(4) 0.4880(4) 0.0304(14) Uani 1 1 d . . . . .
H26 H 0.752293 0.461294 0.496006 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5266(4) 0.5773(4) 0.6317(3) 0.0259(13) Uani 1 1 d . . . . .
H14 H 0.483589 0.581565 0.655541 0.031 Uiso 1 1 calc R . . . .
C55 C 0.5128(4) 0.2150(4) 0.7395(3) 0.0229(12) Uani 1 1 d . . . . .
C1 C 0.5519(4) 0.5378(4) 0.7900(3) 0.0222(12) Uani 1 1 d . . . . .
C8 C 0.4001(4) 0.3093(4) 0.6186(3) 0.0213(12) Uani 1 1 d . . . . .
H8 H 0.448292 0.288565 0.625664 0.026 Uiso 1 1 calc R . . . .
C65 C 0.1293(5) 0.2324(4) 0.4917(4) 0.0341(15) Uani 1 1 d . . . . .
C33 C 1.0204(5) 0.3741(4) 0.8592(4) 0.0308(14) Uani 1 1 d . . . . .
H33 H 1.038551 0.335480 0.880319 0.037 Uiso 1 1 calc R . . . .
C16 C 0.6003(5) 0.6125(4) 0.5442(4) 0.0307(14) Uani 1 1 d . . . . .
H16 H 0.608368 0.641074 0.508421 0.037 Uiso 1 1 calc R . . . .
C54 C 0.7441(5) 0.2414(4) 0.6812(4) 0.0317(14) Uani 1 1 d . . . . .
H54 H 0.755987 0.294825 0.673197 0.038 Uiso 1 1 calc R . . . .
C60 C 0.4584(5) 0.1359(4) 0.6840(4) 0.0347(15) Uani 1 1 d . . . . .
H60 H 0.488651 0.113318 0.656409 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6371(4) 0.5203(4) 0.6115(3) 0.0209(12) Uani 1 1 d . . . . .
C19 C 0.8328(4) 0.5451(4) 0.6644(3) 0.0234(12) Uani 1 1 d . . . . .
C42 C 0.8130(5) 0.6134(4) 0.9251(3) 0.0296(14) Uani 1 1 d . . . . .
H42 H 0.743929 0.580575 0.904175 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6008(4) 0.6258(4) 0.8102(3) 0.0287(13) Uani 1 1 d . . . . .
H6 H 0.636173 0.651149 0.782411 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3045(4) 0.2564(4) 0.5669(3) 0.0238(12) Uani 1 1 d . . . . .
H9 H 0.288584 0.200030 0.539618 0.029 Uiso 1 1 calc R . . . .
C41 C 0.8539(5) 0.6984(4) 0.9686(4) 0.0354(15) Uani 1 1 d . . . . .
H41 H 0.812042 0.722672 0.976965 0.042 Uiso 1 1 calc R . . . .
C58 C 0.3124(5) 0.1193(4) 0.7084(4) 0.0339(15) Uani 1 1 d . . . . .
C50 C 0.6753(5) 0.1379(4) 0.7352(4) 0.0339(15) Uani 1 1 d . . . . .
H50 H 0.639646 0.119502 0.765145 0.041 Uiso 1 1 calc R . . . .
C40 C 0.9548(5) 0.7484(4) 1.0000(4) 0.0356(15) Uani 1 1 d . . . . .
C20 C 0.8583(5) 0.6175(4) 0.7224(4) 0.0324(15) Uani 1 1 d . . . . .
H20 H 0.809795 0.623623 0.738780 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5398(5) 0.6202(4) 0.5811(3) 0.0294(14) Uani 1 1 d . . . . .
H15 H 0.507524 0.655109 0.571315 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4256(4) 0.3925(4) 0.6600(3) 0.0203(12) Uani 1 1 d . . . . .
C3 C 0.5031(5) 0.5544(4) 0.8957(3) 0.0321(14) Uani 1 1 d . . . . .
H3 H 0.470882 0.528867 0.925089 0.039 Uiso 1 1 calc R . . . .
C28 C 0.6066(6) 0.2588(5) 0.4065(4) 0.0405(17) Uani 1 1 d . . . . .
C38 C 0.9735(5) 0.6257(4) 0.9437(4) 0.0319(14) Uani 1 1 d . . . . .
H38 H 1.015840 0.601698 0.936143 0.038 Uiso 1 1 calc R . . . .
C23 C 1.0013(5) 0.6026(5) 0.6758(4) 0.0358(15) Uani 1 1 d . . . . .
H23 H 1.049530 0.597264 0.658736 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6711(5) 0.3434(5) 0.4199(4) 0.0377(16) Uani 1 1 d . . . . .
H27 H 0.690302 0.358753 0.381072 0.045 Uiso 1 1 calc R . . . .
C53 C 0.7816(5) 0.1911(5) 0.6508(4) 0.0375(16) Uani 1 1 d . . . . .
H53 H 0.819649 0.210777 0.622775 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5487(5) 0.6425(5) 0.9148(3) 0.0334(15) Uani 1 1 d . . . . .
C2 C 0.5041(5) 0.5032(4) 0.8337(3) 0.0286(13) Uani 1 1 d . . . . .
H2 H 0.471291 0.443069 0.821137 0.034 Uiso 1 1 calc R . . . .
C52 C 0.7642(5) 0.1119(4) 0.6607(4) 0.0363(16) Uani 1 1 d . . . . .
C77 C 1.1537(5) 0.3964(5) 0.8063(4) 0.0354(15) Uani 1 1 d . . . . .
C29 C 0.5798(5) 0.2391(4) 0.4641(4) 0.0332(15) Uani 1 1 d . . . . .
H29 H 0.535934 0.182351 0.456377 0.040 Uiso 1 1 calc R . . . .
C35 C 1.0414(5) 0.4702(4) 0.7891(4) 0.0325(15) Uani 1 1 d . . . . .
H35 H 1.073704 0.498269 0.760864 0.039 Uiso 1 1 calc R . . . .
C67 C 0.0515(5) 0.2162(5) 0.5261(4) 0.0428(17) Uani 1 1 d . . . . .
H67A H 0.060256 0.270583 0.556536 0.064 Uiso 1 1 calc R . . . .
H67B H -0.014001 0.187283 0.486055 0.064 Uiso 1 1 calc R . . . .
H67C H 0.058564 0.180287 0.557698 0.064 Uiso 1 1 calc R . . . .
C36 C 0.9661(5) 0.4859(5) 0.7994(4) 0.0326(15) Uani 1 1 d . . . . .
H36 H 0.948146 0.524433 0.778155 0.039 Uiso 1 1 calc R . . . .
C39 C 1.0122(5) 0.7104(4) 0.9862(4) 0.0402(17) Uani 1 1 d . . . . .
H39 H 1.081198 0.743354 1.006762 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5981(5) 0.6775(4) 0.8716(3) 0.0312(14) Uani 1 1 d . . . . .
H5 H 0.630618 0.737647 0.884014 0.037 Uiso 1 1 calc R . . . .
C89 C 0.2036(6) 0.0657(5) 0.6924(5) 0.0484(19) Uani 1 1 d D . . . .
C51 C 0.7118(5) 0.0871(4) 0.7048(4) 0.0374(16) Uani 1 1 d . . . . .
H51 H 0.701052 0.034433 0.714056 0.045 Uiso 1 1 calc R . . . .
C62 C 0.4883(6) 0.7501(5) 0.9457(4) 0.049(2) Uani 1 1 d . . . . .
H62A H 0.522310 0.782323 0.918502 0.074 Uiso 1 1 calc R . . . .
H62B H 0.421673 0.709140 0.911107 0.074 Uiso 1 1 calc R . . . .
H62C H 0.485429 0.789318 0.985777 0.074 Uiso 1 1 calc R . . . .
C85 C 0.7989(6) 0.0519(5) 0.6229(4) 0.0430(18) Uani 1 1 d . . . . .
C21 C 0.9541(5) 0.6804(4) 0.7560(4) 0.0420(18) Uani 1 1 d . . . . .
H21 H 0.970052 0.729440 0.795090 0.050 Uiso 1 1 calc R . . . .
C61 C 0.5436(6) 0.7025(5) 0.9793(4) 0.0417(17) Uani 1 1 d . . . . .
C81 C 1.0007(6) 0.8429(5) 1.0472(4) 0.053(2) Uani 1 1 d D . . . .
C22 C 1.0280(5) 0.6736(4) 0.7339(4) 0.0379(16) Uani 1 1 d . . . . .
C68 C 0.1178(6) 0.1496(6) 0.4444(5) 0.056(2) Uani 1 1 d . . . . .
H68A H 0.167927 0.161392 0.423036 0.084 Uiso 1 1 calc R . . . .
H68B H 0.125234 0.113375 0.475491 0.084 Uiso 1 1 calc R . . . .
H68C H 0.052670 0.120371 0.403847 0.084 Uiso 1 1 calc R . . . .
C63 C 0.6479(6) 0.7648(6) 1.0349(4) 0.058(2) Uani 1 1 d . . . . .
H63A H 0.681915 0.732857 1.055672 0.087 Uiso 1 1 calc R . . . .
H63B H 0.683493 0.797957 1.008981 0.087 Uiso 1 1 calc R . . . .
H63C H 0.644961 0.803405 1.075420 0.087 Uiso 1 1 calc R . . . .
C66 C 0.1127(6) 0.2856(6) 0.4396(4) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.119759 0.339872 0.468719 0.082 Uiso 1 1 calc R . . . .
H66B H 0.161208 0.296409 0.416638 0.082 Uiso 1 1 calc R . . . .
H66C H 0.046735 0.254148 0.400337 0.082 Uiso 1 1 calc R . . . .
C70 C 1.2044(17) 0.7005(17) 0.7794(14) 0.038(6) Uani 0.48(3) 1 d D U P A 1
H70A H 1.187984 0.656791 0.803782 0.057 Uiso 0.48(3) 1 calc R . P A 1
H70B H 1.198438 0.674190 0.729035 0.057 Uiso 0.48(3) 1 calc R . P A 1
H70C H 1.271798 0.744027 0.808813 0.057 Uiso 0.48(3) 1 calc R . P A 1
C64 C 0.4890(7) 0.6527(6) 1.0213(4) 0.054(2) Uani 1 1 d . . . . .
H64A H 0.523618 0.621740 1.043298 0.080 Uiso 1 1 calc R . . . .
H64B H 0.486122 0.692371 1.061125 0.080 Uiso 1 1 calc R . . . .
H64C H 0.422365 0.612193 0.986455 0.080 Uiso 1 1 calc R . . . .
C80 C 1.2237(6) 0.4710(6) 0.7895(6) 0.063(3) Uani 1 1 d . . . . .
H80A H 1.254282 0.522875 0.832446 0.094 Uiso 1 1 calc R . . . .
H80B H 1.274541 0.457065 0.780347 0.094 Uiso 1 1 calc R . . . .
H80C H 1.186458 0.480073 0.745156 0.094 Uiso 1 1 calc R . . . .
C73 C 0.5635(8) 0.1918(5) 0.3298(5) 0.075(3) Uani 1 1 d D . . . .
C69 C 1.1347(5) 0.7413(5) 0.7743(5) 0.055(2) Uani 1 1 d D . . . .
C78 C 1.1110(8) 0.3208(7) 0.7382(7) 0.093(4) Uani 1 1 d . . . . .
H78A H 1.071631 0.330744 0.695422 0.140 Uiso 1 1 calc R . . . .
H78B H 1.163870 0.311822 0.727842 0.140 Uiso 1 1 calc R . . . .
H78C H 1.069332 0.270353 0.746778 0.140 Uiso 1 1 calc R . . . .
C86 C 0.7112(6) -0.0247(6) 0.5651(5) 0.065(3) Uani 1 1 d . . . . .
H86A H 0.673683 -0.006618 0.528069 0.097 Uiso 1 1 calc R . . . .
H86B H 0.732585 -0.062741 0.540128 0.097 Uiso 1 1 calc R . . . .
H86C H 0.669857 -0.054749 0.589191 0.097 Uiso 1 1 calc R . . . .
C79 C 1.2155(8) 0.3871(10) 0.8751(6) 0.090(4) Uani 1 1 d . . . . .
H79A H 1.241276 0.438544 0.917593 0.135 Uiso 1 1 calc R . . . .
H79B H 1.175436 0.337679 0.885711 0.135 Uiso 1 1 calc R . . . .
H79C H 1.269974 0.379148 0.866774 0.135 Uiso 1 1 calc R . . . .
C76 C 0.5918(19) 0.2268(18) 0.2714(13) 0.072(9) Uani 0.530(19) 1 d D U P B 1
H76A H 0.561819 0.180689 0.223845 0.107 Uiso 0.530(19) 1 calc R . P B 1
H76B H 0.568832 0.270311 0.264788 0.107 Uiso 0.530(19) 1 calc R . P B 1
H76C H 0.663216 0.252344 0.287525 0.107 Uiso 0.530(19) 1 calc R . P B 1
C87 C 0.8604(9) 0.0273(8) 0.6824(6) 0.090(4) Uani 1 1 d . . . . .
H87A H 0.916953 0.078855 0.719212 0.136 Uiso 1 1 calc R . . . .
H87B H 0.820378 -0.002258 0.707554 0.136 Uiso 1 1 calc R . . . .
H87C H 0.883105 -0.010250 0.658491 0.136 Uiso 1 1 calc R . . . .
C88 C 0.8649(9) 0.0950(6) 0.5843(8) 0.090(4) Uani 1 1 d . . . . .
H88A H 0.922764 0.145301 0.621375 0.134 Uiso 1 1 calc R . . . .
H88B H 0.885401 0.054930 0.561098 0.134 Uiso 1 1 calc R . . . .
H88C H 0.828573 0.112180 0.545754 0.134 Uiso 1 1 calc R . . . .
C83 C 1.1080(11) 0.8742(19) 1.0948(14) 0.046(7) Uani 0.36(2) 1 d D U P C 1
H83A H 1.115105 0.836982 1.124950 0.069 Uiso 0.36(2) 1 calc R . P C 1
H83B H 1.144385 0.873505 1.062352 0.069 Uiso 0.36(2) 1 calc R . P C 1
H83C H 1.133924 0.932457 1.127913 0.069 Uiso 0.36(2) 1 calc R . P C 1
C90 C 0.1402(8) 0.0523(9) 0.6076(7) 0.063(5) Uani 0.658(16) 1 d D U P D 1
H90A H 0.150247 0.107821 0.601049 0.094 Uiso 0.658(16) 1 calc R . P D 1
H90B H 0.160978 0.022637 0.573729 0.094 Uiso 0.658(16) 1 calc R . P D 1
H90C H 0.070711 0.018246 0.596246 0.094 Uiso 0.658(16) 1 calc R . P D 1
C82 C 0.974(3) 0.8928(18) 0.9958(15) 0.087(12) Uani 0.36(2) 1 d D U P C 1
H82A H 0.902928 0.866109 0.968261 0.131 Uiso 0.36(2) 1 calc R . P C 1
H82B H 0.995839 0.951570 1.025831 0.131 Uiso 0.36(2) 1 calc R . P C 1
H82C H 1.006301 0.892618 0.960270 0.131 Uiso 0.36(2) 1 calc R . P C 1
C84 C 0.9510(16) 0.8456(13) 1.1066(11) 0.044(7) Uani 0.36(2) 1 d D U P C 1
H84A H 0.880504 0.826053 1.080288 0.065 Uiso 0.36(2) 1 calc R . P C 1
H84B H 0.961745 0.808311 1.135754 0.065 Uiso 0.36(2) 1 calc R . P C 1
H84C H 0.980090 0.904031 1.140229 0.065 Uiso 0.36(2) 1 calc R . P C 1
C92 C 0.1851(10) -0.0194(8) 0.6979(11) 0.070(5) Uani 0.658(16) 1 d D U P D 1
H92A H 0.115478 -0.051712 0.687480 0.106 Uiso 0.658(16) 1 calc R . P D 1
H92B H 0.202784 -0.048981 0.661511 0.106 Uiso 0.658(16) 1 calc R . P D 1
H92C H 0.224493 -0.014496 0.748506 0.106 Uiso 0.658(16) 1 calc R . P D 1
C91 C 0.1648(9) 0.1131(10) 0.7398(10) 0.077(5) Uani 0.658(16) 1 d D U P D 1
H91A H 0.179458 0.169382 0.733724 0.115 Uiso 0.658(16) 1 calc R . P D 1
H91B H 0.093794 0.080269 0.723131 0.115 Uiso 0.658(16) 1 calc R . P D 1
H91C H 0.196478 0.119673 0.792638 0.115 Uiso 0.658(16) 1 calc R . P D 1
C71 C 1.1519(17) 0.8104(13) 0.7376(15) 0.074(8) Uani 0.48(3) 1 d D U P A 1
H71A H 1.103943 0.833014 0.736689 0.111 Uiso 0.48(3) 1 calc R . P A 1
H71B H 1.218170 0.856338 0.766067 0.111 Uiso 0.48(3) 1 calc R . P A 1
H71C H 1.144810 0.786502 0.686289 0.111 Uiso 0.48(3) 1 calc R . P A 1
C72 C 1.1532(12) 0.7806(14) 0.8593(7) 0.060(7) Uani 0.48(3) 1 d D U P A 1
H72A H 1.141949 0.735543 0.882635 0.091 Uiso 0.48(3) 1 calc R . P A 1
H72B H 1.220947 0.824587 0.885995 0.091 Uiso 0.48(3) 1 calc R . P A 1
H72C H 1.108259 0.805882 0.861794 0.091 Uiso 0.48(3) 1 calc R . P A 1
C74 C 0.4467(9) 0.1604(11) 0.3010(8) 0.065(6) Uani 0.530(19) 1 d D U P B 1
H74A H 0.422659 0.136530 0.336499 0.097 Uiso 0.530(19) 1 calc R . P B 1
H74B H 0.432053 0.208847 0.297180 0.097 Uiso 0.530(19) 1 calc R . P B 1
H74C H 0.414456 0.116711 0.251733 0.097 Uiso 0.530(19) 1 calc R . P B 1
C75 C 0.576(2) 0.1104(11) 0.3341(12) 0.086(7) Uani 0.530(19) 1 d D U P B 1
H75A H 0.555866 0.091957 0.373270 0.129 Uiso 0.530(19) 1 calc R . P B 1
H75B H 0.534785 0.065229 0.285873 0.129 Uiso 0.530(19) 1 calc R . P B 1
H75C H 0.644538 0.122178 0.345906 0.129 Uiso 0.530(19) 1 calc R . P B 1
Cl1 Cl 0.4198(4) -0.0760(3) 0.9011(3) 0.079(2) Uani 0.486(7) 1 d . . P E 1
O1 O 0.6170(12) 0.0229(9) 0.8935(7) 0.112(7) Uani 0.604(18) 1 d . U P F 1
Cl1A Cl 0.4352(6) 0.0548(5) 0.8546(4) 0.116(3) Uani 0.514(7) 1 d . . P E 2
O1A O 0.7028(11) 0.0752(10) 0.9700(15) 0.114(9) Uani 0.396(18) 1 d . U P F 2
C70A C 1.2021(18) 0.7034(19) 0.8040(15) 0.051(7) Uani 0.52(3) 1 d D U P A 2
H70D H 1.184391 0.650079 0.766312 0.077 Uiso 0.52(3) 1 calc R . P A 2
H70E H 1.269782 0.743371 0.815378 0.077 Uiso 0.52(3) 1 calc R . P A 2
H70F H 1.196339 0.691780 0.849603 0.077 Uiso 0.52(3) 1 calc R . P A 2
C72A C 1.1470(16) 0.8249(12) 0.8224(16) 0.087(8) Uani 0.52(3) 1 d D U P A 2
H72D H 1.097402 0.840734 0.794829 0.130 Uiso 0.52(3) 1 calc R . P A 2
H72E H 1.138965 0.818130 0.868696 0.130 Uiso 0.52(3) 1 calc R . P A 2
H72F H 1.212409 0.869722 0.834471 0.130 Uiso 0.52(3) 1 calc R . P A 2
C71A C 1.1643(13) 0.7733(15) 0.7093(12) 0.070(7) Uani 0.52(3) 1 d D U P A 2
H71D H 1.122704 0.799077 0.687268 0.104 Uiso 0.52(3) 1 calc R . P A 2
H71E H 1.233068 0.815566 0.730691 0.104 Uiso 0.52(3) 1 calc R . P A 2
H71F H 1.155194 0.724706 0.670524 0.104 Uiso 0.52(3) 1 calc R . P A 2
C83A C 1.0859(13) 0.8644(13) 1.1167(9) 0.068(6) Uani 0.64(2) 1 d D U P C 2
H83D H 1.113206 0.924730 1.145217 0.102 Uiso 0.64(2) 1 calc R . P C 2
H83E H 1.064589 0.829401 1.147081 0.102 Uiso 0.64(2) 1 calc R . P C 2
H83F H 1.136130 0.853240 1.103425 0.102 Uiso 0.64(2) 1 calc R . P C 2
C84A C 0.9225(12) 0.8713(10) 1.0591(12) 0.088(7) Uani 0.64(2) 1 d D U P C 2
H84D H 0.869392 0.854691 1.010723 0.131 Uiso 0.64(2) 1 calc R . P C 2
H84E H 0.896033 0.843860 1.092051 0.131 Uiso 0.64(2) 1 calc R . P C 2
H84F H 0.953034 0.933294 1.082018 0.131 Uiso 0.64(2) 1 calc R . P C 2
C82A C 1.0388(15) 0.8966(8) 0.9966(8) 0.071(5) Uani 0.64(2) 1 d D U P C 2
H82D H 0.983608 0.883242 0.950533 0.106 Uiso 0.64(2) 1 calc R . P C 2
H82E H 1.068780 0.957525 1.024178 0.106 Uiso 0.64(2) 1 calc R . P C 2
H82F H 1.087527 0.882060 0.984027 0.106 Uiso 0.64(2) 1 calc R . P C 2
C75A C 0.6555(17) 0.1662(17) 0.3385(14) 0.105(10) Uani 0.470(19) 1 d D U P B 2
H75D H 0.665925 0.143018 0.380089 0.157 Uiso 0.470(19) 1 calc R . P B 2
H75E H 0.639992 0.123366 0.292125 0.157 Uiso 0.470(19) 1 calc R . P B 2
H75F H 0.715065 0.217065 0.348509 0.157 Uiso 0.470(19) 1 calc R . P B 2
C76A C 0.5566(18) 0.2254(15) 0.2657(10) 0.042(6) Uani 0.470(19) 1 d D U P B 2
H76D H 0.528326 0.178214 0.219084 0.063 Uiso 0.470(19) 1 calc R . P B 2
H76E H 0.514829 0.254891 0.263394 0.063 Uiso 0.470(19) 1 calc R . P B 2
H76F H 0.622178 0.265428 0.272150 0.063 Uiso 0.470(19) 1 calc R . P B 2
C74A C 0.4843(17) 0.1043(11) 0.3193(12) 0.079(8) Uani 0.470(19) 1 d D U P B 2
H74D H 0.499225 0.091332 0.366450 0.118 Uiso 0.470(19) 1 calc R . P B 2
H74E H 0.420357 0.105221 0.304667 0.118 Uiso 0.470(19) 1 calc R . P B 2
H74F H 0.482953 0.060653 0.280249 0.118 Uiso 0.470(19) 1 calc R . P B 2
Cl2 Cl 1.1019(3) 0.4798(2) 0.5815(2) 0.1012(12) Uani 1 1 d D U . . .
Cl3 Cl 0.8971(5) 0.3297(4) 0.5513(5) 0.206(3) Uani 1 1 d D U . . .
C93 C 0.9609(10) 0.3948(10) 0.5045(8) 0.134(6) Uani 1 1 d D U . . .
H93A H 0.925195 0.426535 0.484393 0.161 Uiso 1 1 calc R . . . .
H93B H 0.964469 0.358138 0.462229 0.161 Uiso 1 1 calc R . . . .
Cl0A Cl 0.9516(4) 0.8964(3) 0.7754(4) 0.0802(15) Uani 0.5 1 d D U P . .
Cl4 Cl 0.7966(9) 0.8085(8) 0.8064(6) 0.195(6) Uani 0.5 1 d D U P . .
C94 C 0.8198(14) 0.8115(13) 0.7275(10) 0.106(8) Uani 0.5 1 d D U P . .
H94A H 0.777389 0.829705 0.693572 0.127 Uiso 0.5 1 calc R . P . .
H94B H 0.814398 0.756469 0.700000 0.127 Uiso 0.5 1 calc R . P . .
O2 O 0.7079(6) 0.9229(4) 0.9065(6) 0.106(3) Uani 1 1 d . U . . .
C90A C 0.144(3) 0.117(3) 0.674(3) 0.138(19) Uani 0.342(16) 1 d D U P D 2
H90D H 0.176330 0.172922 0.712035 0.207 Uiso 0.342(16) 1 calc R . P D 2
H90E H 0.139321 0.124579 0.624741 0.207 Uiso 0.342(16) 1 calc R . P D 2
H90F H 0.077676 0.085938 0.671833 0.207 Uiso 0.342(16) 1 calc R . P D 2
C91A C 0.207(2) 0.050(2) 0.7693(13) 0.094(12) Uani 0.342(16) 1 d D U P D 2
H91D H 0.229761 0.104098 0.807641 0.141 Uiso 0.342(16) 1 calc R . P D 2
H91E H 0.141402 0.010955 0.763543 0.141 Uiso 0.342(16) 1 calc R . P D 2
H91F H 0.252168 0.024615 0.784392 0.141 Uiso 0.342(16) 1 calc R . P D 2
C92A C 0.169(2) -0.0212(13) 0.6420(17) 0.079(10) Uani 0.342(16) 1 d D U P D 2
H92D H 0.099422 -0.054736 0.632134 0.118 Uiso 0.342(16) 1 calc R . P D 2
H92E H 0.175761 -0.017927 0.594699 0.118 Uiso 0.342(16) 1 calc R . P D 2
H92F H 0.207217 -0.048429 0.665637 0.118 Uiso 0.342(16) 1 calc R . P D 2
O0AA O 1.1763(12) 1.0073(7) 0.9034(7) 0.076(4) Uani 0.5 1 d . . P . .


_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 P1 2.3751(14) . ?
Au1 P4 2.3736(15) . ?
Au1 P3 2.4220(14) . ?
Au1 P2 2.3784(15) . ?
P1 C13 1.838(6) . ?
P1 C1 1.820(6) . ?
P1 C7 1.822(6) . ?
P4 C48 1.852(6) . ?
P4 C49 1.822(6) . ?
P4 C55 1.812(6) . ?
P3 C37 1.823(6) . ?
P3 C43 1.825(6) . ?
P3 C31 1.822(6) . ?
P2 C25 1.825(6) . ?
P2 C18 1.843(6) . ?
P2 C19 1.814(6) . ?
C47 C48 1.386(8) . ?
C47 C46 1.396(9) . ?
C48 C43 1.405(8) . ?
C37 C42 1.393(8) . ?
C37 C38 1.388(9) . ?
C44 C43 1.399(8) . ?
C44 C45 1.392(9) . ?
C25 C30 1.393(9) . ?
C25 C26 1.400(9) . ?
C11 C10 1.403(9) . ?
C11 C12 1.393(8) . ?
C46 C45 1.370(9) . ?
C34 C33 1.396(9) . ?
C34 C77 1.532(8) . ?
C34 C35 1.397(9) . ?
C32 C31 1.400(9) . ?
C32 C33 1.402(9) . ?
C30 C29 1.389(9) . ?
C56 C57 1.384(9) . ?
C56 C55 1.387(8) . ?
C49 C54 1.386(9) . ?
C49 C50 1.382(9) . ?
C10 C65 1.545(8) . ?
C10 C9 1.386(9) . ?
C31 C36 1.394(9) . ?
C12 C7 1.392(8) . ?
C57 C58 1.398(9) . ?
C17 C16 1.382(9) . ?
C17 C18 1.387(8) . ?
C13 C14 1.399(8) . ?
C13 C18 1.399(8) . ?
C59 C60 1.388(10) . ?
C59 C58 1.383(10) . ?
C24 C19 1.390(9) . ?
C24 C23 1.402(9) . ?
C26 C27 1.378(9) . ?
C14 C15 1.378(9) . ?
C55 C60 1.393(8) . ?
C1 C6 1.388(9) . ?
C1 C2 1.389(9) . ?
C8 C9 1.399(8) . ?
C8 C7 1.399(8) . ?
C65 C67 1.541(9) . ?
C65 C68 1.511(10) . ?
C65 C66 1.546(11) . ?
C16 C15 1.392(9) . ?
C54 C53 1.384(9) . ?
C19 C20 1.397(9) . ?
C42 C41 1.393(9) . ?
C6 C5 1.403(9) . ?
C41 C40 1.393(10) . ?
C58 C89 1.542(10) . ?
C50 C51 1.378(9) . ?
C40 C39 1.373(10) . ?
C40 C81 1.542(9) . ?
C20 C21 1.387(9) . ?
C3 C4 1.388(10) . ?
C3 C2 1.394(9) . ?
C28 C27 1.402(10) . ?
C28 C29 1.381(10) . ?
C28 C73 1.529(10) . ?
C38 C39 1.387(10) . ?
C23 C22 1.377(10) . ?
C53 C52 1.395(10) . ?
C4 C5 1.397(10) . ?
C4 C61 1.548(9) . ?
C52 C51 1.391(10) . ?
C52 C85 1.541(9) . ?
C77 C80 1.550(11) . ?
C77 C78 1.493(11) . ?
C77 C79 1.501(11) . ?
C35 C36 1.382(9) . ?
C89 C90 1.604(13) . ?
C89 C92 1.464(13) . ?
C89 C91 1.547(15) . ?
C89 C90A 1.56(2) . ?
C89 C91A 1.58(2) . ?
C89 C92A 1.480(19) . ?
C62 C61 1.525(11) . ?
C85 C86 1.498(11) . ?
C85 C87 1.532(13) . ?
C85 C88 1.535(13) . ?
C21 C22 1.401(10) . ?
C61 C63 1.536(11) . ?
C61 C64 1.532(12) . ?
C81 C83 1.514(13) . ?
C81 C82 1.529(14) . ?
C81 C84 1.594(13) . ?
C81 C83A 1.489(14) . ?
C81 C84A 1.561(15) . ?
C81 C82A 1.595(15) . ?
C22 C69 1.534(9) . ?
C70 C69 1.520(12) . ?
C73 C76 1.506(13) . ?
C73 C74 1.613(13) . ?
C73 C75 1.543(14) . ?
C73 C75A 1.655(18) . ?
C73 C76A 1.485(15) . ?
C73 C74A 1.537(17) . ?
C69 C71 1.515(13) . ?
C69 C72 1.590(13) . ?
C69 C70A 1.500(17) . ?
C69 C72A 1.524(17) . ?
C69 C71A 1.612(17) . ?
Cl2 C93 2.089(14) . ?
Cl3 C93 1.814(13) . ?
Cl0A C94 1.899(18) . ?
Cl4 C94 1.705(17) . ?

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
P1 Au1 P3 123.84(5) . . ?
P1 Au1 P2 87.38(5) . . ?
P4 Au1 P1 119.65(5) . . ?
P4 Au1 P3 82.83(5) . . ?
P4 Au1 P2 133.54(5) . . ?
P2 Au1 P3 114.37(5) . . ?
C13 P1 Au1 105.17(19) . . ?
C1 P1 Au1 120.62(18) . . ?
C1 P1 C13 105.3(3) . . ?
C1 P1 C7 103.3(3) . . ?
C7 P1 Au1 119.5(2) . . ?
C7 P1 C13 100.2(3) . . ?
C48 P4 Au1 104.58(19) . . ?
C49 P4 Au1 118.1(2) . . ?
C49 P4 C48 105.5(3) . . ?
C55 P4 Au1 117.3(2) . . ?
C55 P4 C48 102.8(3) . . ?
C55 P4 C49 106.7(3) . . ?
C37 P3 Au1 123.13(19) . . ?
C37 P3 C43 106.7(3) . . ?
C43 P3 Au1 103.23(19) . . ?
C31 P3 Au1 114.32(19) . . ?
C31 P3 C37 104.8(3) . . ?
C31 P3 C43 102.5(3) . . ?
C25 P2 Au1 120.6(2) . . ?
C25 P2 C18 104.5(3) . . ?
C18 P2 Au1 104.71(19) . . ?
C19 P2 Au1 114.24(19) . . ?
C19 P2 C25 109.6(3) . . ?
C19 P2 C18 100.5(3) . . ?
C48 C47 C46 120.1(6) . . ?
C47 C48 P4 121.7(4) . . ?
C47 C48 C43 119.6(5) . . ?
C43 C48 P4 118.8(4) . . ?
C42 C37 P3 118.5(4) . . ?
C38 C37 P3 123.0(5) . . ?
C38 C37 C42 118.4(6) . . ?
C45 C44 C43 119.6(5) . . ?
C30 C25 P2 116.7(4) . . ?
C30 C25 C26 117.9(5) . . ?
C26 C25 P2 125.4(5) . . ?
C48 C43 P3 118.5(4) . . ?
C44 C43 P3 121.7(4) . . ?
C44 C43 C48 119.7(5) . . ?
C12 C11 C10 120.7(6) . . ?
C45 C46 C47 120.3(6) . . ?
C46 C45 C44 120.6(5) . . ?
C33 C34 C77 122.0(6) . . ?
C33 C34 C35 116.6(6) . . ?
C35 C34 C77 121.4(6) . . ?
C31 C32 C33 120.2(6) . . ?
C29 C30 C25 120.9(6) . . ?
C57 C56 C55 121.7(6) . . ?
C54 C49 P4 118.3(5) . . ?
C50 C49 P4 123.4(5) . . ?
C50 C49 C54 118.2(6) . . ?
C11 C10 C65 119.1(5) . . ?
C9 C10 C11 117.8(5) . . ?
C9 C10 C65 123.0(5) . . ?
C32 C31 P3 122.8(5) . . ?
C36 C31 P3 119.4(5) . . ?
C36 C31 C32 117.7(6) . . ?
C7 C12 C11 121.3(6) . . ?
C56 C57 C58 120.7(6) . . ?
C16 C17 C18 121.1(6) . . ?
C14 C13 P1 120.7(4) . . ?
C14 C13 C18 119.2(5) . . ?
C18 C13 P1 120.0(4) . . ?
C58 C59 C60 122.5(6) . . ?
C19 C24 C23 120.0(6) . . ?
C27 C26 C25 120.6(6) . . ?
C15 C14 C13 120.5(6) . . ?
C56 C55 P4 118.2(4) . . ?
C56 C55 C60 118.0(6) . . ?
C60 C55 P4 123.5(5) . . ?
C6 C1 P1 122.8(5) . . ?
C6 C1 C2 118.2(5) . . ?
C2 C1 P1 118.9(5) . . ?
C9 C8 C7 120.7(5) . . ?
C67 C65 C10 109.4(5) . . ?
C67 C65 C66 107.9(6) . . ?
C68 C65 C10 112.6(6) . . ?
C68 C65 C67 110.8(6) . . ?
C68 C65 C66 107.5(7) . . ?
C66 C65 C10 108.5(5) . . ?
C34 C33 C32 122.1(6) . . ?
C17 C16 C15 119.3(6) . . ?
C53 C54 C49 120.8(6) . . ?
C59 C60 C55 119.9(6) . . ?
C17 C18 P2 119.0(4) . . ?
C17 C18 C13 119.5(5) . . ?
C13 C18 P2 121.3(4) . . ?
C24 C19 P2 125.3(5) . . ?
C24 C19 C20 118.7(6) . . ?
C20 C19 P2 115.4(5) . . ?
C41 C42 C37 120.4(6) . . ?
C1 C6 C5 120.2(6) . . ?
C10 C9 C8 121.3(5) . . ?
C42 C41 C40 121.4(6) . . ?
C57 C58 C89 121.5(6) . . ?
C59 C58 C57 117.2(6) . . ?
C59 C58 C89 121.3(6) . . ?
C51 C50 C49 121.3(6) . . ?
C41 C40 C81 121.8(7) . . ?
C39 C40 C41 117.1(6) . . ?
C39 C40 C81 121.1(7) . . ?
C21 C20 C19 120.2(6) . . ?
C14 C15 C16 120.3(6) . . ?
C12 C7 P1 122.1(4) . . ?
C12 C7 C8 117.8(5) . . ?
C8 C7 P1 119.6(4) . . ?
C4 C3 C2 120.6(6) . . ?
C27 C28 C73 121.3(7) . . ?
C29 C28 C27 117.6(6) . . ?
C29 C28 C73 121.1(7) . . ?
C39 C38 C37 120.0(6) . . ?
C22 C23 C24 122.0(6) . . ?
C26 C27 C28 121.5(6) . . ?
C54 C53 C52 120.9(6) . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C61 123.0(6) . . ?
C5 C4 C61 119.2(6) . . ?
C1 C2 C3 121.7(6) . . ?
C53 C52 C85 122.0(7) . . ?
C51 C52 C53 117.8(6) . . ?
C51 C52 C85 120.2(7) . . ?
C34 C77 C80 111.4(6) . . ?
C78 C77 C34 109.3(6) . . ?
C78 C77 C80 105.5(8) . . ?
C78 C77 C79 113.4(9) . . ?
C79 C77 C34 110.8(6) . . ?
C79 C77 C80 106.3(7) . . ?
C28 C29 C30 121.5(6) . . ?
C36 C35 C34 121.9(6) . . ?
C35 C36 C31 121.5(6) . . ?
C40 C39 C38 122.7(6) . . ?
C4 C5 C6 121.5(6) . . ?
C58 C89 C90 108.1(7) . . ?
C58 C89 C91 112.2(7) . . ?
C58 C89 C90A 110.7(19) . . ?
C58 C89 C91A 103.0(12) . . ?
C92 C89 C58 111.6(8) . . ?
C92 C89 C90 106.3(10) . . ?
C92 C89 C91 113.5(11) . . ?
C91 C89 C90 104.5(10) . . ?
C90A C89 C91A 109.8(19) . . ?
C92A C89 C58 110.1(13) . . ?
C92A C89 C90A 119(2) . . ?
C92A C89 C91A 102.3(17) . . ?
C50 C51 C52 120.9(7) . . ?
C86 C85 C52 108.9(6) . . ?
C86 C85 C87 111.7(8) . . ?
C86 C85 C88 108.3(8) . . ?
C87 C85 C52 109.4(6) . . ?
C87 C85 C88 106.5(9) . . ?
C88 C85 C52 111.9(7) . . ?
C20 C21 C22 121.7(6) . . ?
C62 C61 C4 108.2(6) . . ?
C62 C61 C63 111.0(7) . . ?
C62 C61 C64 108.4(6) . . ?
C63 C61 C4 109.3(6) . . ?
C64 C61 C4 111.5(6) . . ?
C64 C61 C63 108.4(7) . . ?
C40 C81 C84 105.7(9) . . ?
C40 C81 C84A 112.3(8) . . ?
C40 C81 C82A 106.2(7) . . ?
C83 C81 C40 110.9(13) . . ?
C83 C81 C82 117.6(17) . . ?
C83 C81 C84 103.9(13) . . ?
C82 C81 C40 108.5(13) . . ?
C82 C81 C84 109.5(16) . . ?
C83A C81 C40 111.7(10) . . ?
C83A C81 C84A 115.0(12) . . ?
C83A C81 C82A 108.3(11) . . ?
C84A C81 C82A 102.4(10) . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 C69 121.4(7) . . ?
C21 C22 C69 121.3(7) . . ?
C28 C73 C74 105.4(8) . . ?
C28 C73 C75 112.9(10) . . ?
C28 C73 C75A 98.8(11) . . ?
C28 C73 C74A 116.3(10) . . ?
C76 C73 C28 113.8(13) . . ?
C76 C73 C74 104.7(13) . . ?
C76 C73 C75 114.8(14) . . ?
C75 C73 C74 103.9(12) . . ?
C76A C73 C28 115.2(11) . . ?
C76A C73 C75A 103.3(14) . . ?
C76A C73 C74A 119.4(14) . . ?
C74A C73 C75A 98.3(13) . . ?
C22 C69 C72 108.2(8) . . ?
C22 C69 C71A 104.7(9) . . ?
C70 C69 C22 110.7(12) . . ?
C70 C69 C72 103.3(12) . . ?
C71 C69 C22 109.3(10) . . ?
C71 C69 C70 115.1(14) . . ?
C71 C69 C72 110.0(13) . . ?
C70A C69 C22 111.7(13) . . ?
C70A C69 C72A 119.9(16) . . ?
C70A C69 C71A 105.1(13) . . ?
C72A C69 C22 113.9(10) . . ?
C72A C69 C71A 99.0(14) . . ?
Cl3 C93 Cl2 108.7(8) . . ?
Cl4 C94 Cl0A 97.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_1OR
_database_code_depnum_ccdc_archive 'CCDC 1902632'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_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         'C92 H112 Au P4, C3 H7, C4 H8 O, Cl, O'
_chemical_formula_sum            'C99 H127 Au Cl O2 P4'
_chemical_formula_weight         1705.31
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4826(19)
_cell_length_b                   21.679(3)
_cell_length_c                   27.598(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.093(2)
_cell_angle_gamma                90
_cell_volume                     9263.4(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1334 before and 0.0278 after correction.
The Ratio of minimum to maximum transmission is 0.8270.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14842
_reflns_number_total             16370
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         5.757
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16370
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+52.0775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          SQUEEZE
_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
 C41, C40, C42, C42A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98, C99, C96, C97, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C92, C91, C90, C92A, C91A, C90A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C41 \\sim C40 \\sim C42 \\sim C42A \\sim C40A \\sim C41A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C98 \\sim C99 \\sim C96 \\sim C97 \\sim O1: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C92 \\sim C91 \\sim C90 \\sim C92A \\sim C91A \\sim C90A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C44) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45A)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44A) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C79A) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C80A) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C96) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90A) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C91A)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C92A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C91A)=Sof(H91D)=
 Sof(H91E)=Sof(H91F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C98(H98A,H98B), C94(H94A,H94B), C99(H99A,H99B), C96(H96A,
 H96B), C97(H97A,H97B)
5.b Me refined with riding coordinates:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C32(H32A,H32B,H32C), C84(H84A,H84B,
 H84C), C88(H88A,H88B,H88C), C92(H92A,H92B,H92C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C37(H37A,H37B,H37C), C83(H83A,H83B,H83C), C82(H82A,H82B,H82C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C36(H36A,H36B,H36C), C41(H41A,H41B,
 H41C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C79(H79A,H79B,H79C), C42(H42A,
 H42B,H42C), C91(H91A,H91B,H91C), C46(H46A,H46B,H46C), C93(H93A,H93B,H93C),
 C90(H90A,H90B,H90C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C45A(H45D,H45E,
 H45F), C46A(H46D,H46E,H46F), C44A(H44D,H44E,H44F), C80A(H80D,H80E,H80F),
 C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C42A(H42D,H42E,H42F), C40A(H40D,
 H40E,H40F), C41A(H41D,H41E,H41F), C92A(H92D,H92E,H92F), C91A(H91D,H91E,H91F),
 C90A(H90D,H90E,H90F)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C15(H15), C54(H54), C72(H72), C12(H12), C27(H27), C6(H6), C20(H20),
 C58(H58), C30(H30), C23(H23), C24(H24), C76(H76), C16(H16), C70(H70), C61(H61),
  C18(H18), C29(H29), C66(H66), C75(H75), C3(H3), C52(H52), C64(H64), C57(H57),
 C8(H8), C5(H5), C69(H69), C55(H55), C67(H67), C11(H11), C62(H62), C73(H73),
 C17(H17), C63(H63), C2(H2), C21(H21), C48(H48), C51(H51), C9(H9), C49(H49)
;
_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 0.38644(2) 0.42920(2) 0.27494(2) 0.01430(6) Uani 1 1 d . . . . .
P3 P 0.39122(7) 0.53074(5) 0.24305(4) 0.0150(2) Uani 1 1 d . . . . .
P4 P 0.30773(7) 0.47504(5) 0.34111(4) 0.0150(2) Uani 1 1 d . . . . .
P1 P 0.51221(7) 0.36791(5) 0.27084(4) 0.0157(2) Uani 1 1 d . . . . .
P2 P 0.30786(7) 0.33753(5) 0.25430(4) 0.0157(2) Uani 1 1 d . . . . .
C47 C 0.3066(3) 0.55368(19) 0.20080(15) 0.0166(8) Uani 1 1 d . . . . .
C53 C 0.4908(3) 0.56148(18) 0.21783(16) 0.0180(9) Uani 1 1 d . . . . .
C25 C 0.2435(3) 0.33267(19) 0.19964(16) 0.0179(8) Uani 1 1 d . . . . .
C71 C 0.3248(3) 0.45536(19) 0.40439(15) 0.0176(8) Uani 1 1 d . . . . .
C26 C 0.1600(3) 0.3570(2) 0.19761(17) 0.0213(9) Uani 1 1 d . . . . .
H26 H 0.133521 0.371748 0.226387 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3632(3) 0.2172(2) 0.23487(17) 0.0254(10) Uani 1 1 d . . . . .
H15 H 0.303958 0.209053 0.228564 0.030 Uiso 1 1 calc R . . . .
C54 C 0.4992(3) 0.5750(2) 0.16899(17) 0.0247(10) Uani 1 1 d . . . . .
H54 H 0.451856 0.568260 0.147678 0.030 Uiso 1 1 calc R . . . .
C72 C 0.4045(3) 0.4296(2) 0.41732(16) 0.0236(10) Uani 1 1 d . . . . .
H72 H 0.447868 0.424515 0.393357 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6704(3) 0.3583(2) 0.21974(17) 0.0262(10) Uani 1 1 d . . . . .
H12 H 0.692701 0.336784 0.247036 0.031 Uiso 1 1 calc R . . . .
C27 C 0.1157(3) 0.3598(2) 0.15430(17) 0.0247(10) Uani 1 1 d . . . . .
H27 H 0.058060 0.374798 0.154151 0.030 Uiso 1 1 calc R . . . .
C65 C 0.1914(3) 0.47051(19) 0.33088(15) 0.0182(9) Uani 1 1 d . . . . .
C6 C 0.5692(3) 0.3162(2) 0.35900(16) 0.0220(9) Uani 1 1 d . . . . .
H6 H 0.526678 0.285173 0.354442 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2864(3) 0.3094(2) 0.35020(17) 0.0257(10) Uani 1 1 d . . . . .
H20 H 0.343579 0.325098 0.352447 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5806(3) 0.3617(2) 0.32407(15) 0.0181(9) Uani 1 1 d . . . . .
C7 C 0.5867(3) 0.3824(2) 0.22115(15) 0.0204(9) Uani 1 1 d . . . . .
C58 C 0.5610(3) 0.5715(2) 0.24813(17) 0.0264(10) Uani 1 1 d . . . . .
H58 H 0.556965 0.561150 0.281505 0.032 Uiso 1 1 calc R . . . .
C59 C 0.3718(3) 0.58161(19) 0.29535(15) 0.0164(8) Uani 1 1 d . . . . .
C30 C 0.2816(3) 0.3136(2) 0.15615(16) 0.0219(9) Uani 1 1 d . . . . .
H30 H 0.338599 0.297418 0.156473 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1223(3) 0.2615(2) 0.3444(2) 0.0339(12) Uani 1 1 d . . . . .
H23 H 0.066151 0.244095 0.342063 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1636(3) 0.2810(2) 0.30231(18) 0.0263(10) Uani 1 1 d . . . . .
H24 H 0.135557 0.277055 0.271829 0.032 Uiso 1 1 calc R . . . .
C14 C 0.3896(3) 0.27683(19) 0.24783(15) 0.0181(9) Uani 1 1 d . . . . .
C76 C 0.2633(3) 0.4618(2) 0.44043(17) 0.0262(10) Uani 1 1 d . . . . .
H76 H 0.209119 0.479921 0.432841 0.031 Uiso 1 1 calc R . . . .
C16 C 0.4236(3) 0.1701(2) 0.23127(18) 0.0298(11) Uani 1 1 d . . . . .
H16 H 0.405737 0.129835 0.222185 0.036 Uiso 1 1 calc R . . . .
C70 C 0.1541(3) 0.5081(2) 0.29540(17) 0.0236(9) Uani 1 1 d . . . . .
H70 H 0.187795 0.539465 0.280563 0.028 Uiso 1 1 calc R . . . .
C61 C 0.3073(3) 0.5979(2) 0.37372(17) 0.0262(10) Uani 1 1 d . . . . .
H61 H 0.277322 0.582503 0.401179 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6833(3) 0.3609(2) 0.40850(16) 0.0267(10) Uani 1 1 d . . . . .
C68 C 0.0165(3) 0.4551(2) 0.30241(17) 0.0233(9) Uani 1 1 d . . . . .
C56 C 0.6459(3) 0.6109(2) 0.18134(18) 0.0277(10) Uani 1 1 d . . . . .
C18 C 0.5363(3) 0.2404(2) 0.25414(17) 0.0250(10) Uani 1 1 d . . . . .
H18 H 0.595558 0.247912 0.261019 0.030 Uiso 1 1 calc R . . . .
C29 C 0.2374(3) 0.3181(2) 0.11276(16) 0.0233(9) Uani 1 1 d . . . . .
H29 H 0.264716 0.305172 0.083705 0.028 Uiso 1 1 calc R . . . .
C19 C 0.2464(3) 0.3063(2) 0.30508(16) 0.0221(9) Uani 1 1 d . . . . .
C66 C 0.1398(3) 0.4251(2) 0.35131(17) 0.0239(10) Uani 1 1 d . . . . .
H66 H 0.163556 0.398430 0.375165 0.029 Uiso 1 1 calc R . . . .
C75 C 0.2796(3) 0.4422(2) 0.48743(17) 0.0288(11) Uani 1 1 d . . . . .
H75 H 0.235524 0.446254 0.511144 0.035 Uiso 1 1 calc R . . . .
C50 C 0.1661(3) 0.5869(2) 0.14071(16) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.1530(3) 0.3414(2) 0.11073(16) 0.0230(9) Uani 1 1 d . . . . .
C3 C 0.6916(3) 0.4069(2) 0.37368(18) 0.0299(11) Uani 1 1 d . . . . .
H3 H 0.733175 0.438531 0.378388 0.036 Uiso 1 1 calc R . . . .
C52 C 0.2901(3) 0.6147(2) 0.18906(18) 0.0266(10) Uani 1 1 d . . . . .
H52 H 0.326990 0.646038 0.201413 0.032 Uiso 1 1 calc R . . . .
C64 C 0.3947(3) 0.6439(2) 0.29403(16) 0.0216(9) Uani 1 1 d . . . . .
H64 H 0.425153 0.659682 0.266878 0.026 Uiso 1 1 calc R . . . .
C57 C 0.6371(3) 0.5964(2) 0.23017(17) 0.0287(11) Uani 1 1 d . . . . .
H57 H 0.684069 0.603597 0.251626 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5563(3) 0.4146(2) 0.18126(17) 0.0284(10) Uani 1 1 d . . . . .
H8 H 0.499870 0.431795 0.181832 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6198(3) 0.3163(2) 0.40054(17) 0.0260(10) Uani 1 1 d . . . . .
H5 H 0.611036 0.285055 0.424199 0.031 Uiso 1 1 calc R . . . .
C69 C 0.0690(3) 0.5003(2) 0.28160(17) 0.0248(10) Uani 1 1 d . . . . .
H69 H 0.045457 0.526397 0.257274 0.030 Uiso 1 1 calc R . . . .
C74 C 0.3586(3) 0.4167(2) 0.50078(17) 0.0289(11) Uani 1 1 d . . . . .
C22 C 0.1608(4) 0.2667(2) 0.38990(19) 0.0354(12) Uani 1 1 d . . . . .
C60 C 0.3300(3) 0.55778(19) 0.33608(15) 0.0171(8) Uani 1 1 d . . . . .
C55 C 0.5766(3) 0.5985(2) 0.15090(17) 0.0283(10) Uani 1 1 d . . . . .
H55 H 0.582044 0.606122 0.117138 0.034 Uiso 1 1 calc R . . . .
C67 C 0.0543(3) 0.4180(2) 0.33753(18) 0.0280(10) Uani 1 1 d . . . . .
H67 H 0.020474 0.386870 0.352564 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7208(3) 0.3654(2) 0.17882(18) 0.0306(11) Uani 1 1 d . . . . .
H11 H 0.777486 0.348583 0.178352 0.037 Uiso 1 1 calc R . . . .
C62 C 0.3283(4) 0.6597(2) 0.37117(17) 0.0312(11) Uani 1 1 d . . . . .
H62 H 0.311703 0.686655 0.396643 0.037 Uiso 1 1 calc R . . . .
C73 C 0.4208(3) 0.4115(3) 0.46437(18) 0.0320(11) Uani 1 1 d . . . . .
H73 H 0.475985 0.395118 0.472242 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5097(3) 0.1819(2) 0.24090(18) 0.0305(11) Uani 1 1 d . . . . .
H17 H 0.550883 0.149582 0.238394 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3734(3) 0.6828(2) 0.33191(17) 0.0276(10) Uani 1 1 d . . . . .
H63 H 0.389570 0.725014 0.330968 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6410(3) 0.4078(2) 0.33252(17) 0.0259(10) Uani 1 1 d . . . . .
H2 H 0.647539 0.440287 0.309718 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4765(3) 0.28890(19) 0.25750(15) 0.0184(9) Uani 1 1 d . . . . .
C21 C 0.2448(3) 0.2901(2) 0.39192(18) 0.0315(11) Uani 1 1 d . . . . .
H21 H 0.273690 0.292786 0.422237 0.038 Uiso 1 1 calc R . . . .
C85 C -0.0783(3) 0.4482(2) 0.28684(19) 0.0293(11) Uani 1 1 d . . . . .
C48 C 0.2526(3) 0.5092(2) 0.18111(19) 0.0331(12) Uani 1 1 d . . . . .
H48 H 0.263018 0.466870 0.187835 0.040 Uiso 1 1 calc R . . . .
C51 C 0.2217(3) 0.6309(2) 0.15994(18) 0.0288(11) Uani 1 1 d . . . . .
H51 H 0.212132 0.673263 0.152802 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6900(4) 0.3970(3) 0.13807(18) 0.0351(12) Uani 1 1 d . . . . .
C77 C 0.0902(3) 0.6050(2) 0.10817(17) 0.0290(11) Uani 1 1 d . . . . .
C86 C -0.1164(3) 0.3867(2) 0.3037(2) 0.0344(12) Uani 1 1 d . . . . .
H86A H -0.083504 0.352631 0.289430 0.052 Uiso 1 1 calc R . . . .
H86B H -0.113249 0.384161 0.339107 0.052 Uiso 1 1 calc R . . . .
H86C H -0.176845 0.383930 0.293338 0.052 Uiso 1 1 calc R . . . .
C9 C 0.6080(4) 0.4220(3) 0.14013(19) 0.0373(12) Uani 1 1 d . . . . .
H9 H 0.586349 0.444610 0.113209 0.045 Uiso 1 1 calc R . . . .
C43 C 0.1040(3) 0.3451(2) 0.06270(18) 0.0321(11) Uani 1 1 d . . . . .
C49 C 0.1840(4) 0.5256(2) 0.15189(19) 0.0359(12) Uani 1 1 d . . . . .
H49 H 0.147957 0.494199 0.139001 0.043 Uiso 1 1 calc R . . . .
C87 C -0.1295(3) 0.5017(3) 0.3091(3) 0.0450(15) Uani 1 1 d . . . . .
H87A H -0.104903 0.540998 0.298193 0.067 Uiso 1 1 calc R . . . .
H87B H -0.189969 0.499070 0.298714 0.067 Uiso 1 1 calc R . . . .
H87C H -0.126373 0.499301 0.344483 0.067 Uiso 1 1 calc R . . . .
C39 C 0.1123(4) 0.2476(3) 0.4361(2) 0.0432(14) Uani 1 1 d . . . . .
C89 C 0.3769(4) 0.3927(3) 0.55213(19) 0.0435(14) Uani 1 1 d . . . . .
C32 C 0.6855(4) 0.3685(3) 0.49799(19) 0.0498(16) Uani 1 1 d . . . . .
H32A H 0.657419 0.408928 0.495672 0.075 Uiso 1 1 calc R . . . .
H32B H 0.641396 0.336215 0.500036 0.075 Uiso 1 1 calc R . . . .
H32C H 0.721961 0.367259 0.527036 0.075 Uiso 1 1 calc R . . . .
C31 C 0.7406(3) 0.3580(3) 0.45364(18) 0.0357(12) Uani 1 1 d . . . . .
C84 C 0.7390(4) 0.6359(3) 0.1082(2) 0.0452(14) Uani 1 1 d . . . . .
H84A H 0.688376 0.652755 0.091520 0.068 Uiso 1 1 calc R . . . .
H84B H 0.790913 0.657959 0.097683 0.068 Uiso 1 1 calc R . . . .
H84C H 0.744850 0.591973 0.100461 0.068 Uiso 1 1 calc R . . . .
C81 C 0.7280(3) 0.6436(3) 0.16288(19) 0.0368(12) Uani 1 1 d . . . . .
C35 C 0.7476(4) 0.4034(3) 0.0931(2) 0.0512(16) Uani 1 1 d . . . . .
C88 C -0.0859(4) 0.4506(3) 0.2313(2) 0.0499(16) Uani 1 1 d . . . . .
H88A H -0.061857 0.489606 0.219487 0.075 Uiso 1 1 calc R . . . .
H88B H -0.053762 0.416073 0.217173 0.075 Uiso 1 1 calc R . . . .
H88C H -0.146787 0.447655 0.221939 0.075 Uiso 1 1 calc R . . . .
C92 C 0.2969(10) 0.3968(8) 0.5850(6) 0.046(4) Uani 0.607(8) 1 d . U P A 1
H92A H 0.276868 0.439691 0.586329 0.068 Uiso 0.607(8) 1 calc R . P A 1
H92B H 0.250859 0.370667 0.571824 0.068 Uiso 0.607(8) 1 calc R . P A 1
H92C H 0.311961 0.382831 0.617664 0.068 Uiso 0.607(8) 1 calc R . P A 1
C34 C 0.8108(4) 0.4082(4) 0.4533(2) 0.0610(19) Uani 1 1 d . . . . .
H34A H 0.847827 0.402712 0.424906 0.092 Uiso 1 1 calc R . . . .
H34B H 0.783434 0.448937 0.452032 0.092 Uiso 1 1 calc R . . . .
H34C H 0.845712 0.404922 0.482853 0.092 Uiso 1 1 calc R . . . .
C38 C 0.7726(4) 0.3384(4) 0.0756(2) 0.061(2) Uani 1 1 d . . . . .
H38A H 0.720311 0.315458 0.066966 0.091 Uiso 1 1 calc R . . . .
H38B H 0.810144 0.341774 0.047165 0.091 Uiso 1 1 calc R . . . .
H38C H 0.803348 0.316681 0.101559 0.091 Uiso 1 1 calc R . . . .
C37 C 0.8287(5) 0.4392(4) 0.1066(3) 0.074(3) Uani 1 1 d . . . . .
H37A H 0.858909 0.417985 0.132959 0.111 Uiso 1 1 calc R . . . .
H37B H 0.866804 0.441969 0.078305 0.111 Uiso 1 1 calc R . . . .
H37C H 0.812689 0.480860 0.117082 0.111 Uiso 1 1 calc R . . . .
C83 C 0.7192(4) 0.7128(3) 0.1752(2) 0.0552(17) Uani 1 1 d . . . . .
H83A H 0.712141 0.717688 0.210294 0.083 Uiso 1 1 calc R . . . .
H83B H 0.771278 0.734711 0.164707 0.083 Uiso 1 1 calc R . . . .
H83C H 0.668712 0.729866 0.158511 0.083 Uiso 1 1 calc R . . . .
C82 C 0.8077(4) 0.6170(4) 0.1884(2) 0.061(2) Uani 1 1 d . . . . .
H82A H 0.801342 0.621673 0.223551 0.091 Uiso 1 1 calc R . . . .
H82B H 0.813353 0.573117 0.180409 0.091 Uiso 1 1 calc R . . . .
H82C H 0.859415 0.639103 0.177630 0.091 Uiso 1 1 calc R . . . .
C78 C 0.0112(7) 0.5666(6) 0.1259(5) 0.038(3) Uani 0.607(8) 1 d . U P A 1
H78A H 0.024900 0.522560 0.123979 0.057 Uiso 0.607(8) 1 calc R . P A 1
H78B H -0.002115 0.577634 0.159467 0.057 Uiso 0.607(8) 1 calc R . P A 1
H78C H -0.038865 0.575580 0.105260 0.057 Uiso 0.607(8) 1 calc R . P A 1
C80 C 0.0696(15) 0.6712(13) 0.1110(10) 0.057(7) Uani 0.607(8) 1 d . U P A 1
H80A H 0.057159 0.682320 0.144676 0.086 Uiso 0.607(8) 1 calc R . P A 1
H80B H 0.119024 0.695272 0.099407 0.086 Uiso 0.607(8) 1 calc R . P A 1
H80C H 0.019042 0.680029 0.090771 0.086 Uiso 0.607(8) 1 calc R . P A 1
C36 C 0.7012(6) 0.4370(4) 0.0519(2) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.648901 0.414257 0.042952 0.123 Uiso 1 1 calc R . . . .
H36B H 0.685476 0.478666 0.062520 0.123 Uiso 1 1 calc R . . . .
H36C H 0.739592 0.439775 0.023743 0.123 Uiso 1 1 calc R . . . .
C95 C 0.4713(7) 0.5038(5) 0.0238(3) 0.095(3) Uani 1 1 d . . . . .
H95A H 0.436431 0.541900 0.020973 0.113 Uiso 1 1 calc R . . . .
H95B H 0.509766 0.508290 0.052209 0.113 Uiso 1 1 calc R . . . .
C41 C 0.1029(10) 0.1784(7) 0.4374(6) 0.047(4) Uani 0.607(8) 1 d . U P A 1
H41A H 0.160141 0.159261 0.435696 0.070 Uiso 0.607(8) 1 calc R . P A 1
H41B H 0.074578 0.166215 0.467689 0.070 Uiso 0.607(8) 1 calc R . P A 1
H41C H 0.067890 0.164851 0.409828 0.070 Uiso 0.607(8) 1 calc R . P A 1
C33 C 0.7854(5) 0.2955(4) 0.4559(3) 0.073(2) Uani 1 1 d . . . . .
H33A H 0.820694 0.289816 0.426810 0.109 Uiso 1 1 calc R . . . .
H33B H 0.822489 0.293831 0.484703 0.109 Uiso 1 1 calc R . . . .
H33C H 0.741924 0.262787 0.457704 0.109 Uiso 1 1 calc R . . . .
C98 C 0.5302(6) 0.2520(5) 0.1201(3) 0.085(2) Uani 1 1 d . U . . .
H98A H 0.502670 0.257112 0.152194 0.102 Uiso 1 1 calc R . . . .
H98B H 0.590197 0.267468 0.122447 0.102 Uiso 1 1 calc R . . . .
C40 C 0.1650(7) 0.2665(5) 0.4838(3) 0.038(2) Uani 0.607(8) 1 d . U P A 1
H40A H 0.220776 0.245180 0.484124 0.058 Uiso 0.607(8) 1 calc R . P A 1
H40B H 0.174600 0.311223 0.483977 0.058 Uiso 0.607(8) 1 calc R . P A 1
H40C H 0.131837 0.254793 0.512608 0.058 Uiso 0.607(8) 1 calc R . P A 1
C79 C 0.1107(9) 0.5829(8) 0.0570(4) 0.055(3) Uani 0.607(8) 1 d . U P A 1
H79A H 0.123745 0.538640 0.057681 0.083 Uiso 0.607(8) 1 calc R . P A 1
H79B H 0.060776 0.590259 0.035935 0.083 Uiso 0.607(8) 1 calc R . P A 1
H79C H 0.160758 0.605502 0.044570 0.083 Uiso 0.607(8) 1 calc R . P A 1
C42 C 0.0293(7) 0.2818(7) 0.4386(4) 0.060(4) Uani 0.607(8) 1 d . U P A 1
H42A H 0.040677 0.326260 0.437505 0.090 Uiso 0.607(8) 1 calc R . P A 1
H42B H -0.007133 0.270180 0.410958 0.090 Uiso 0.607(8) 1 calc R . P A 1
H42C H -0.000444 0.271544 0.468819 0.090 Uiso 0.607(8) 1 calc R . P A 1
C91 C 0.4064(10) 0.3282(8) 0.5503(6) 0.063(4) Uani 0.607(8) 1 d . U P A 1
H91A H 0.417733 0.313500 0.583310 0.095 Uiso 0.607(8) 1 calc R . P A 1
H91B H 0.361542 0.302579 0.535351 0.095 Uiso 0.607(8) 1 calc R . P A 1
H91C H 0.459443 0.325623 0.531154 0.095 Uiso 0.607(8) 1 calc R . P A 1
C46 C 0.0147(7) 0.3773(6) 0.0705(4) 0.054(3) Uani 0.607(8) 1 d . U P A 1
H46A H 0.023904 0.419869 0.081241 0.081 Uiso 0.607(8) 1 calc R . P A 1
H46B H -0.017764 0.377272 0.040016 0.081 Uiso 0.607(8) 1 calc R . P A 1
H46C H -0.018045 0.354816 0.095254 0.081 Uiso 0.607(8) 1 calc R . P A 1
C93 C 0.3680(10) 0.4585(7) 0.0784(4) 0.142(6) Uani 1 1 d . . . . .
H93A H 0.327747 0.425289 0.086626 0.212 Uiso 1 1 calc R . . . .
H93B H 0.412895 0.461354 0.103381 0.212 Uiso 1 1 calc R . . . .
H93C H 0.336610 0.497710 0.076565 0.212 Uiso 1 1 calc R . . . .
C90 C 0.4487(8) 0.4361(7) 0.5738(4) 0.052(3) Uani 0.607(8) 1 d . U P A 1
H90A H 0.427368 0.478613 0.574527 0.078 Uiso 0.607(8) 1 calc R . P A 1
H90B H 0.462927 0.422699 0.606737 0.078 Uiso 0.607(8) 1 calc R . P A 1
H90C H 0.500493 0.433904 0.553471 0.078 Uiso 0.607(8) 1 calc R . P A 1
C94 C 0.4072(11) 0.4457(8) 0.0325(5) 0.167(7) Uani 1 1 d . . . . .
H94A H 0.363156 0.443143 0.006548 0.201 Uiso 1 1 calc R . . . .
H94B H 0.439980 0.406530 0.033553 0.201 Uiso 1 1 calc R . . . .
C45 C 0.1559(8) 0.3836(6) 0.0278(4) 0.060(3) Uani 0.607(8) 1 d . U P A 1
H45A H 0.164583 0.424883 0.041463 0.090 Uiso 0.607(8) 1 calc R . P A 1
H45B H 0.212128 0.364020 0.022394 0.090 Uiso 0.607(8) 1 calc R . P A 1
H45C H 0.124840 0.386898 -0.003015 0.090 Uiso 0.607(8) 1 calc R . P A 1
C99 C 0.5315(8) 0.1842(5) 0.1068(4) 0.105(3) Uani 1 1 d . U . . .
H99A H 0.545181 0.158301 0.135367 0.125 Uiso 1 1 calc R . . . .
H99B H 0.574259 0.175840 0.080988 0.125 Uiso 1 1 calc R . . . .
C96 C 0.4217(9) 0.2434(7) 0.0688(5) 0.131(4) Uani 1 1 d . U . . .
H96A H 0.421618 0.242650 0.032919 0.157 Uiso 1 1 calc R . . . .
H96B H 0.363639 0.256944 0.079357 0.157 Uiso 1 1 calc R . . . .
C97 C 0.4833(8) 0.2882(7) 0.0845(4) 0.123(3) Uani 1 1 d . U . . .
H97A H 0.455102 0.324517 0.099381 0.148 Uiso 1 1 calc R . . . .
H97B H 0.521205 0.301803 0.057725 0.148 Uiso 1 1 calc R . . . .
C44 C 0.0861(11) 0.2816(5) 0.0467(5) 0.082(5) Uani 0.607(8) 1 d . U P A 1
H44A H 0.052159 0.260277 0.071549 0.123 Uiso 0.607(8) 1 calc R . P A 1
H44B H 0.053391 0.282607 0.016284 0.123 Uiso 0.607(8) 1 calc R . P A 1
H44C H 0.140679 0.259729 0.041693 0.123 Uiso 0.607(8) 1 calc R . P A 1
O1 O 0.4379(8) 0.1724(6) 0.0886(4) 0.187(4) Uani 1 1 d . U . . .
C45A C 0.0782(10) 0.4096(6) 0.0510(5) 0.037(4) Uani 0.393(8) 1 d . U P A 2
H45D H 0.046970 0.410226 0.020085 0.055 Uiso 0.393(8) 1 calc R . P A 2
H45E H 0.040650 0.425535 0.076694 0.055 Uiso 0.393(8) 1 calc R . P A 2
H45F H 0.129866 0.435481 0.048554 0.055 Uiso 0.393(8) 1 calc R . P A 2
C46A C 0.0254(10) 0.3018(7) 0.0638(5) 0.036(3) Uani 0.393(8) 1 d . U P A 2
H46D H 0.044410 0.259826 0.071525 0.054 Uiso 0.393(8) 1 calc R . P A 2
H46E H -0.015493 0.315964 0.088457 0.054 Uiso 0.393(8) 1 calc R . P A 2
H46F H -0.002948 0.301962 0.031971 0.054 Uiso 0.393(8) 1 calc R . P A 2
C44A C 0.1621(11) 0.3226(7) 0.0170(5) 0.044(4) Uani 0.393(8) 1 d . U P A 2
H44D H 0.181428 0.280134 0.022430 0.066 Uiso 0.393(8) 1 calc R . P A 2
H44E H 0.127508 0.324552 -0.012691 0.066 Uiso 0.393(8) 1 calc R . P A 2
H44F H 0.212538 0.349662 0.013804 0.066 Uiso 0.393(8) 1 calc R . P A 2
C80A C 0.047(2) 0.6676(18) 0.1243(16) 0.048(9) Uani 0.393(8) 1 d . U P A 2
H80D H 0.091763 0.698596 0.130007 0.072 Uiso 0.393(8) 1 calc R . P A 2
H80E H 0.007725 0.681980 0.098796 0.072 Uiso 0.393(8) 1 calc R . P A 2
H80F H 0.014140 0.660962 0.154271 0.072 Uiso 0.393(8) 1 calc R . P A 2
C78A C 0.0195(15) 0.5609(11) 0.1004(8) 0.050(6) Uani 0.393(8) 1 d . U P A 2
H78D H -0.023786 0.579246 0.078815 0.076 Uiso 0.393(8) 1 calc R . P A 2
H78E H 0.042405 0.523192 0.085571 0.076 Uiso 0.393(8) 1 calc R . P A 2
H78F H -0.007293 0.550773 0.131523 0.076 Uiso 0.393(8) 1 calc R . P A 2
C79A C 0.1282(11) 0.6238(13) 0.0575(6) 0.054(6) Uani 0.393(8) 1 d . U P A 2
H79D H 0.175523 0.653239 0.062180 0.081 Uiso 0.393(8) 1 calc R . P A 2
H79E H 0.150042 0.586987 0.040951 0.081 Uiso 0.393(8) 1 calc R . P A 2
H79F H 0.082765 0.642894 0.037835 0.081 Uiso 0.393(8) 1 calc R . P A 2
C42A C 0.0068(13) 0.2315(15) 0.4203(8) 0.090(8) Uani 0.393(8) 1 d . U P A 2
H42D H 0.005410 0.195147 0.399236 0.135 Uiso 0.393(8) 1 calc R . P A 2
H42E H -0.026863 0.223298 0.449661 0.135 Uiso 0.393(8) 1 calc R . P A 2
H42F H -0.017962 0.266881 0.403135 0.135 Uiso 0.393(8) 1 calc R . P A 2
C40A C 0.100(2) 0.2997(13) 0.4654(9) 0.112(10) Uani 0.393(8) 1 d . U P A 2
H40D H 0.082429 0.334687 0.445292 0.169 Uiso 0.393(8) 1 calc R . P A 2
H40E H 0.055301 0.291049 0.489491 0.169 Uiso 0.393(8) 1 calc R . P A 2
H40F H 0.154406 0.309703 0.482056 0.169 Uiso 0.393(8) 1 calc R . P A 2
C41A C 0.138(2) 0.1876(17) 0.4493(13) 0.098(11) Uani 0.393(8) 1 d . U P A 2
H41D H 0.140281 0.161558 0.420309 0.147 Uiso 0.393(8) 1 calc R . P A 2
H41E H 0.194737 0.189027 0.464671 0.147 Uiso 0.393(8) 1 calc R . P A 2
H41F H 0.095632 0.170373 0.472106 0.147 Uiso 0.393(8) 1 calc R . P A 2
C92A C 0.314(3) 0.4184(17) 0.5894(14) 0.088(11) Uani 0.393(8) 1 d . U P A 2
H92D H 0.255027 0.414616 0.577151 0.131 Uiso 0.393(8) 1 calc R . P A 2
H92E H 0.319879 0.395227 0.619717 0.131 Uiso 0.393(8) 1 calc R . P A 2
H92F H 0.327464 0.461968 0.595315 0.131 Uiso 0.393(8) 1 calc R . P A 2
C91A C 0.3609(19) 0.3196(14) 0.5515(11) 0.087(9) Uani 0.393(8) 1 d . U P A 2
H91D H 0.301557 0.311158 0.541008 0.130 Uiso 0.393(8) 1 calc R . P A 2
H91E H 0.401484 0.300136 0.529063 0.130 Uiso 0.393(8) 1 calc R . P A 2
H91F H 0.369744 0.302978 0.584173 0.130 Uiso 0.393(8) 1 calc R . P A 2
C90A C 0.4679(14) 0.3971(12) 0.5686(7) 0.066(6) Uani 0.393(8) 1 d . U P A 2
H90D H 0.506032 0.380046 0.543598 0.098 Uiso 0.393(8) 1 calc R . P A 2
H90E H 0.482765 0.440419 0.574286 0.098 Uiso 0.393(8) 1 calc R . P A 2
H90F H 0.475181 0.373677 0.598687 0.098 Uiso 0.393(8) 1 calc R . P A 2
Cl1 Cl 0.91831(18) 0.26985(12) 0.18020(16) 0.1466(16) Uani 1 1 d . U . . .
O3 O 0.9792(4) 0.2342(3) 0.2716(2) 0.0879(18) Uani 1 1 d . . . . .


_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 P3 2.3718(11) . ?
Au1 P4 2.4115(11) . ?
Au1 P1 2.3602(11) . ?
Au1 P2 2.3983(11) . ?
P3 C47 1.822(4) . ?
P3 C53 1.820(4) . ?
P3 C59 1.842(4) . ?
P4 C71 1.817(4) . ?
P4 C65 1.826(4) . ?
P4 C60 1.832(4) . ?
P1 C1 1.815(4) . ?
P1 C7 1.821(4) . ?
P1 C13 1.837(4) . ?
P2 C25 1.809(4) . ?
P2 C14 1.835(4) . ?
P2 C19 1.825(4) . ?
C47 C52 1.386(6) . ?
C47 C48 1.386(6) . ?
C53 C54 1.386(6) . ?
C53 C58 1.387(6) . ?
C25 C26 1.397(6) . ?
C25 C30 1.400(6) . ?
C71 C72 1.399(6) . ?
C71 C76 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.401(6) . ?
C15 C16 1.388(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C7 1.399(6) . ?
C12 C11 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(7) . ?
C65 C70 1.398(6) . ?
C65 C66 1.387(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.390(6) . ?
C6 C5 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(7) . ?
C20 C21 1.385(7) . ?
C1 C2 1.388(6) . ?
C7 C8 1.385(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.388(7) . ?
C59 C64 1.396(6) . ?
C59 C60 1.397(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(7) . ?
C23 C22 1.393(8) . ?
C24 H24 0.9500 . ?
C24 C19 1.397(7) . ?
C14 C13 1.395(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.388(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.382(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.400(6) . ?
C61 C62 1.381(7) . ?
C4 C3 1.391(7) . ?
C4 C5 1.396(7) . ?
C4 C31 1.530(6) . ?
C68 C69 1.397(6) . ?
C68 C67 1.387(7) . ?
C68 C85 1.536(6) . ?
C56 C57 1.391(7) . ?
C56 C55 1.387(7) . ?
C56 C81 1.542(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(7) . ?
C18 C13 1.404(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.401(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.393(7) . ?
C50 C51 1.389(6) . ?
C50 C77 1.529(6) . ?
C50 C49 1.392(7) . ?
C28 C43 1.529(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.375(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.383(6) . ?
C57 H57 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.399(7) . ?
C5 H5 0.9500 . ?
C69 H69 0.9500 . ?
C74 C73 1.397(7) . ?
C74 C89 1.535(7) . ?
C22 C21 1.397(8) . ?
C22 C39 1.537(7) . ?
C55 H55 0.9500 . ?
C67 H67 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.400(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(7) . ?
C73 H73 0.9500 . ?
C17 H17 0.9500 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C85 C86 1.531(7) . ?
C85 C87 1.534(8) . ?
C85 C88 1.537(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(7) . ?
C51 H51 0.9500 . ?
C10 C9 1.383(8) . ?
C10 C35 1.536(7) . ?
C77 C78 1.558(13) . ?
C77 C80 1.47(3) . ?
C77 C79 1.524(13) . ?
C77 C80A 1.58(4) . ?
C77 C78A 1.47(2) . ?
C77 C79A 1.572(17) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C9 H9 0.9500 . ?
C43 C46 1.563(11) . ?
C43 C45 1.507(12) . ?
C43 C44 1.472(12) . ?
C43 C45A 1.489(13) . ?
C43 C46A 1.538(15) . ?
C43 C44A 1.625(15) . ?
C49 H49 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C39 C41 1.508(16) . ?
C39 C40 1.601(11) . ?
C39 C42 1.485(12) . ?
C39 C42A 1.73(2) . ?
C39 C40A 1.40(3) . ?
C39 C41A 1.41(3) . ?
C89 C92 1.538(18) . ?
C89 C91 1.471(16) . ?
C89 C90 1.573(13) . ?
C89 C92A 1.52(4) . ?
C89 C91A 1.60(3) . ?
C89 C90A 1.48(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.510(8) . ?
C31 C34 1.537(9) . ?
C31 C33 1.523(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C81 1.527(8) . ?
C81 C83 1.544(9) . ?
C81 C82 1.534(8) . ?
C35 C38 1.538(10) . ?
C35 C37 1.523(9) . ?
C35 C36 1.530(11) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C95 C95 1.594(19) 3_665 ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.620(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.516(14) . ?
C98 C97 1.449(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.433(18) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 O1 1.555(15) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.428(16) . ?
C96 O1 1.653(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 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
P3 Au1 P4 85.11(4) . . ?
P3 Au1 P2 134.19(4) . . ?
P1 Au1 P3 118.59(4) . . ?
P1 Au1 P4 133.33(4) . . ?
P1 Au1 P2 86.58(4) . . ?
P2 Au1 P4 105.34(4) . . ?
C47 P3 Au1 117.91(14) . . ?
C47 P3 C59 102.72(19) . . ?
C53 P3 Au1 120.59(14) . . ?
C53 P3 C47 105.33(19) . . ?
C53 P3 C59 102.70(19) . . ?
C59 P3 Au1 105.05(14) . . ?
C71 P4 Au1 123.94(14) . . ?
C71 P4 C65 106.2(2) . . ?
C71 P4 C60 106.01(19) . . ?
C65 P4 Au1 111.13(14) . . ?
C65 P4 C60 103.09(19) . . ?
C60 P4 Au1 104.52(14) . . ?
C1 P1 Au1 118.92(14) . . ?
C1 P1 C7 104.7(2) . . ?
C1 P1 C13 105.5(2) . . ?
C7 P1 Au1 117.53(15) . . ?
C7 P1 C13 101.61(19) . . ?
C13 P1 Au1 106.64(14) . . ?
C25 P2 Au1 121.64(14) . . ?
C25 P2 C14 104.83(19) . . ?
C25 P2 C19 109.4(2) . . ?
C14 P2 Au1 105.53(14) . . ?
C19 P2 Au1 112.94(15) . . ?
C19 P2 C14 99.7(2) . . ?
C52 C47 P3 122.8(3) . . ?
C52 C47 C48 117.5(4) . . ?
C48 C47 P3 119.6(3) . . ?
C54 C53 P3 122.0(3) . . ?
C54 C53 C58 118.6(4) . . ?
C58 C53 P3 119.4(3) . . ?
C26 C25 P2 121.3(3) . . ?
C26 C25 C30 117.9(4) . . ?
C30 C25 P2 120.0(3) . . ?
C72 C71 P4 117.8(3) . . ?
C76 C71 P4 124.6(3) . . ?
C76 C71 C72 117.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 H72 119.5 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C7 120.3(5) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 121.9(4) . . ?
C28 C27 H27 119.0 . . ?
C70 C65 P4 118.9(3) . . ?
C66 C65 P4 122.9(3) . . ?
C66 C65 C70 117.5(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.5(5) . . ?
C6 C1 P1 122.7(3) . . ?
C2 C1 P1 118.3(3) . . ?
C2 C1 C6 118.7(4) . . ?
C12 C7 P1 122.9(4) . . ?
C8 C7 P1 118.1(3) . . ?
C8 C7 C12 118.7(4) . . ?
C53 C58 H58 119.7 . . ?
C53 C58 C57 120.7(4) . . ?
C57 C58 H58 119.7 . . ?
C64 C59 P3 121.1(3) . . ?
C64 C59 C60 119.8(4) . . ?
C60 C59 P3 119.0(3) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 122.1(5) . . ?
C22 C23 H23 119.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C19 119.7(5) . . ?
C19 C24 H24 120.1 . . ?
C15 C14 P2 119.0(3) . . ?
C13 C14 P2 120.8(3) . . ?
C13 C14 C15 120.2(4) . . ?
C71 C76 H76 119.4 . . ?
C71 C76 C75 121.1(4) . . ?
C75 C76 H76 119.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(4) . . ?
C69 C70 H70 119.5 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C62 C61 C60 120.4(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C31 122.6(4) . . ?
C5 C4 C31 120.5(5) . . ?
C69 C68 C85 120.6(4) . . ?
C67 C68 C69 116.7(4) . . ?
C67 C68 C85 122.7(4) . . ?
C57 C56 C81 120.4(4) . . ?
C55 C56 C57 117.8(4) . . ?
C55 C56 C81 121.7(4) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C13 120.5(4) . . ?
C13 C18 H18 119.8 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C20 C19 P2 116.0(3) . . ?
C20 C19 C24 118.4(4) . . ?
C24 C19 P2 125.7(4) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.4 . . ?
C76 C75 H75 119.1 . . ?
C76 C75 C74 121.8(4) . . ?
C74 C75 H75 119.1 . . ?
C51 C50 C77 121.6(4) . . ?
C51 C50 C49 116.6(4) . . ?
C49 C50 C77 121.8(4) . . ?
C27 C28 C29 117.2(4) . . ?
C27 C28 C43 121.8(4) . . ?
C29 C28 C43 121.0(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 119.1 . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.5(4) . . ?
C51 C52 H52 119.3 . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.6(4) . . ?
C63 C64 H64 119.7 . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C70 C69 C68 121.8(4) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C75 C74 C73 116.6(4) . . ?
C75 C74 C89 122.6(5) . . ?
C73 C74 C89 120.7(5) . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 C39 121.1(5) . . ?
C21 C22 C39 121.4(5) . . ?
C59 C60 P4 120.7(3) . . ?
C59 C60 C61 119.0(4) . . ?
C61 C60 P4 120.3(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C68 C67 H67 119.0 . . ?
C66 C67 C68 121.9(4) . . ?
C66 C67 H67 119.0 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(4) . . ?
C63 C62 H62 119.7 . . ?
C72 C73 C74 121.9(4) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 H73 119.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.5(4) . . ?
C62 C63 H63 120.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C14 C13 P1 120.2(3) . . ?
C14 C13 C18 118.9(4) . . ?
C18 C13 P1 120.8(3) . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C68 C85 C88 110.3(4) . . ?
C86 C85 C68 111.6(4) . . ?
C86 C85 C87 109.7(4) . . ?
C86 C85 C88 107.7(5) . . ?
C87 C85 C68 108.0(4) . . ?
C87 C85 C88 109.5(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.6(4) . . ?
C52 C51 H51 119.2 . . ?
C11 C10 C35 119.7(5) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C35 122.2(5) . . ?
C50 C77 C78 106.4(6) . . ?
C50 C77 C80A 112.4(17) . . ?
C50 C77 C79A 107.5(7) . . ?
C80 C77 C50 112.6(11) . . ?
C80 C77 C78 109.5(10) . . ?
C80 C77 C79 113.6(13) . . ?
C79 C77 C50 107.6(6) . . ?
C79 C77 C78 106.7(8) . . ?
C78A C77 C50 119.5(9) . . ?
C78A C77 C80A 106.5(16) . . ?
C78A C77 C79A 108.6(12) . . ?
C79A C77 C80A 100.8(18) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C28 C43 C46 110.0(5) . . ?
C28 C43 C46A 110.1(6) . . ?
C28 C43 C44A 112.4(6) . . ?
C45 C43 C28 108.5(6) . . ?
C45 C43 C46 108.3(7) . . ?
C44 C43 C28 107.7(5) . . ?
C44 C43 C46 107.0(9) . . ?
C44 C43 C45 115.3(9) . . ?
C45A C43 C28 111.7(6) . . ?
C45A C43 C46A 111.4(9) . . ?
C45A C43 C44A 105.2(9) . . ?
C46A C43 C44A 105.7(9) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.0(4) . . ?
C48 C49 H49 119.0 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C22 C39 C40 111.4(5) . . ?
C22 C39 C42A 108.0(8) . . ?
C41 C39 C22 109.6(7) . . ?
C41 C39 C40 106.5(8) . . ?
C42 C39 C22 109.1(6) . . ?
C42 C39 C41 114.3(9) . . ?
C42 C39 C40 105.9(8) . . ?
C40A C39 C22 109.2(10) . . ?
C40A C39 C42A 100.5(18) . . ?
C40A C39 C41A 129(2) . . ?
C41A C39 C22 109.1(14) . . ?
C41A C39 C42A 98.1(17) . . ?
C74 C89 C92 112.1(7) . . ?
C74 C89 C90 106.0(6) . . ?
C74 C89 C91A 107.3(11) . . ?
C92 C89 C90 108.1(9) . . ?
C91 C89 C74 110.3(7) . . ?
C91 C89 C92 109.0(9) . . ?
C91 C89 C90 111.2(9) . . ?
C92A C89 C74 112.5(15) . . ?
C92A C89 C91A 105.7(18) . . ?
C90A C89 C74 115.7(9) . . ?
C90A C89 C92A 112.1(18) . . ?
C90A C89 C91A 102.3(14) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C4 C31 C34 112.0(5) . . ?
C32 C31 C4 109.0(4) . . ?
C32 C31 C34 107.3(5) . . ?
C32 C31 C33 111.0(6) . . ?
C33 C31 C4 109.5(4) . . ?
C33 C31 C34 107.9(6) . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
C56 C81 C83 107.5(4) . . ?
C84 C81 C56 111.7(4) . . ?
C84 C81 C83 109.5(5) . . ?
C84 C81 C82 108.7(5) . . ?
C82 C81 C56 109.8(5) . . ?
C82 C81 C83 109.6(5) . . ?
C10 C35 C38 108.6(5) . . ?
C37 C35 C10 109.2(5) . . ?
C37 C35 C38 109.7(6) . . ?
C37 C35 C36 108.9(7) . . ?
C36 C35 C10 111.8(5) . . ?
C36 C35 C38 108.8(6) . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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 . . ?
C95 C95 H95A 109.1 3_665 . ?
C95 C95 H95B 109.1 3_665 . ?
C95 C95 C94 112.7(11) 3_665 . ?
H95A C95 H95B 107.8 . . ?
C94 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
H98A C98 H98B 108.0 . . ?
C99 C98 H98A 109.3 . . ?
C99 C98 H98B 109.3 . . ?
C97 C98 H98A 109.3 . . ?
C97 C98 H98B 109.3 . . ?
C97 C98 C99 111.6(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C94 H94A 111.0 . . ?
C95 C94 H94B 111.0 . . ?
C93 C94 C95 104.0(13) . . ?
C93 C94 H94A 111.0 . . ?
C93 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C98 C99 H99A 111.2 . . ?
C98 C99 H99B 111.2 . . ?
C98 C99 O1 103.0(10) . . ?
H99A C99 H99B 109.1 . . ?
O1 C99 H99A 111.2 . . ?
O1 C99 H99B 111.2 . . ?
H96A C96 H96B 107.5 . . ?
C97 C96 H96A 108.4 . . ?
C97 C96 H96B 108.4 . . ?
C97 C96 O1 115.5(11) . . ?
O1 C96 H96A 108.4 . . ?
O1 C96 H96B 108.4 . . ?
C98 C97 H97A 111.8 . . ?
C98 C97 H97B 111.8 . . ?
C96 C97 C98 99.9(11) . . ?
C96 C97 H97A 111.8 . . ?
C96 C97 H97B 111.8 . . ?
H97A C97 H97B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C99 O1 C96 95.4(9) . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43 C46A H46D 109.5 . . ?
C43 C46A H46E 109.5 . . ?
C43 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C77 C80A H80D 109.5 . . ?
C77 C80A H80E 109.5 . . ?
C77 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C77 C78A H78D 109.5 . . ?
C77 C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C89 C92A H92D 109.5 . . ?
C89 C92A H92E 109.5 . . ?
C89 C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C89 C91A H91D 109.5 . . ?
C89 C91A H91E 109.5 . . ?
C89 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C89 C90A H90D 109.5 . . ?
C89 C90A H90E 109.5 . . ?
C89 C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.031 0.227 0.955 8.8 0.0 ?
2 0.000 0.500 0.500 160.1 33.0 ?
3 0.031 0.773 0.045 8.8 0.0 ?
4 0.218 0.310 0.677 43.3 10.9 ?
5 0.282 0.810 0.823 43.3 11.1 ?
6 0.500 0.000 0.000 160.1 33.0 ?
7 0.469 0.273 0.455 8.8 0.0 ?
8 0.531 0.727 0.545 8.8 0.0 ?
9 0.718 0.190 0.177 43.3 10.9 ?
10 0.782 0.690 0.323 43.3 11.1 ?


_olex2_submission_special_instructions 'No special instructions were received'


