# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_ry_tzh_4_15_0m
_database_code_depnum_ccdc_archive 'CCDC 2206892'
loop_
_audit_author_name
_audit_author_address
'Rowan Young'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H36 Au Fe N2 O3 P2, B C24 F20'
_chemical_formula_sum            'C46 H36 Au B F20 Fe N2 O3 P2'
_chemical_formula_weight         1370.33
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5530(13)
_cell_length_b                   20.5519(13)
_cell_length_c                   16.8582(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.003(3)
_cell_angle_gamma                90
_cell_volume                     4843.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0904 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      103.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                10249
_reflns_number_total             12477
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.113
_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     695
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+6.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C20(H20A,
 H20B,H20C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72074(2) 0.42535(2) 0.87546(2) 0.01803(4) Uani 1 1 d . . . . .
Fe1 Fe 0.77153(3) 0.33593(2) 0.79885(3) 0.01557(9) Uani 1 1 d . . . . .
P2 P 0.83810(6) 0.40306(4) 0.73721(5) 0.01544(15) Uani 1 1 d . . . . .
P1 P 0.70940(6) 0.26413(4) 0.85998(5) 0.02044(17) Uani 1 1 d . . . . .
F15 F 0.33247(12) 0.32073(8) 0.66538(10) 0.0193(4) Uani 1 1 d . . . . .
F2 F -0.03734(13) 0.35257(8) 0.16191(11) 0.0227(4) Uani 1 1 d . . . . .
F11 F 0.10781(12) 0.18300(8) 0.44616(10) 0.0198(4) Uani 1 1 d . . . . .
F10 F 0.40768(13) 0.24648(8) 0.56433(11) 0.0229(4) Uani 1 1 d . . . . .
F16 F 0.01525(12) 0.31062(8) 0.45320(11) 0.0189(4) Uani 1 1 d . . . . .
F12 F 0.13427(13) 0.09470(8) 0.56904(11) 0.0240(4) Uani 1 1 d . . . . .
F13 F 0.25372(14) 0.11850(9) 0.74166(11) 0.0266(4) Uani 1 1 d . . . . .
F5 F 0.24952(12) 0.20470(8) 0.39709(11) 0.0191(4) Uani 1 1 d . . . . .
F3 F 0.01567(13) 0.24081(9) 0.10857(10) 0.0238(4) Uani 1 1 d . . . . .
F1 F 0.04572(12) 0.38916(8) 0.32878(10) 0.0188(4) Uani 1 1 d . . . . .
F4 F 0.16065(13) 0.16715(8) 0.22863(11) 0.0225(4) Uani 1 1 d . . . . .
F7 F 0.40077(14) 0.46730(9) 0.38498(12) 0.0290(4) Uani 1 1 d . . . . .
F20 F 0.29079(13) 0.44486(8) 0.57995(11) 0.0240(4) Uani 1 1 d . . . . .
F6 F 0.24345(12) 0.43179(8) 0.40024(11) 0.0204(4) Uani 1 1 d . . . . .
F14 F 0.35201(13) 0.23237(8) 0.78805(10) 0.0227(4) Uani 1 1 d . . . . .
F8 F 0.56135(13) 0.39132(10) 0.45591(12) 0.0315(5) Uani 1 1 d . . . . .
F19 F 0.20178(15) 0.52026(9) 0.64740(12) 0.0300(4) Uani 1 1 d . . . . .
F9 F 0.56086(13) 0.28153(9) 0.54497(12) 0.0280(4) Uani 1 1 d . . . . .
F18 F 0.01958(15) 0.49277(9) 0.62164(12) 0.0295(5) Uani 1 1 d . . . . .
F17 F -0.07296(13) 0.38783(9) 0.52155(12) 0.0266(4) Uani 1 1 d . . . . .
O1 O 0.93677(16) 0.35725(12) 0.97039(14) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.70313(17) 0.49790(11) 1.02430(15) 0.0163(5) Uani 1 1 d . . . . .
O2 O 0.58253(17) 0.38690(13) 0.67850(15) 0.0328(6) Uani 1 1 d . . . . .
O3 O 0.8138(2) 0.23259(12) 0.70202(19) 0.0466(8) Uani 1 1 d . . . . .
N1 N 0.59570(19) 0.52991(12) 0.89569(16) 0.0202(5) Uani 1 1 d . . . . .
C13 C 0.7623(2) 0.42159(15) 1.1506(2) 0.0232(6) Uani 1 1 d . . . . .
H13A H 0.735135 0.448510 1.182011 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.819817 0.399577 1.193402 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.715089 0.389049 1.114907 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.7882(2) 0.46449(14) 1.09077(19) 0.0192(6) Uani 1 1 d . . . . .
H11 H 0.813107 0.435271 1.058121 0.023 Uiso 1 1 calc R . . . .
C37 C 0.1817(2) 0.15155(14) 0.59241(19) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.6719(2) 0.49082(14) 0.93643(19) 0.0174(6) Uani 1 1 d . . . . .
C38 C 0.2420(2) 0.16303(14) 0.67981(19) 0.0181(6) Uani 1 1 d . . . . .
C29 C 0.3159(2) 0.33807(14) 0.48378(18) 0.0154(6) Uani 1 1 d . . . . .
C14 C 0.8720(2) 0.34947(15) 0.9036(2) 0.0207(6) Uani 1 1 d . . . . .
C36 C 0.1715(2) 0.19827(14) 0.52965(18) 0.0151(6) Uani 1 1 d . . . . .
C25 C 0.0329(2) 0.31542(14) 0.22094(18) 0.0158(6) Uani 1 1 d . . . . .
C41 C 0.1578(2) 0.37302(13) 0.51199(17) 0.0147(6) Uani 1 1 d . . . . .
C46 C 0.2004(2) 0.42800(14) 0.56216(18) 0.0189(6) Uani 1 1 d . . . . .
C17 C 0.7517(3) 0.26843(18) 0.9793(2) 0.0355(9) Uani 1 1 d . . . . .
H17A H 0.820269 0.258476 1.008584 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.716789 0.236808 0.997573 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.740905 0.312331 0.995723 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.3217(2) 0.39357(14) 0.43935(18) 0.0168(6) Uani 1 1 d . . . . .
C24 C 0.0777(2) 0.33309(13) 0.30932(18) 0.0142(6) Uani 1 1 d . . . . .
C23 C 0.1504(2) 0.29740(13) 0.37405(18) 0.0139(5) Uani 1 1 d . . . . .
C35 C 0.2209(2) 0.25663(13) 0.54858(18) 0.0146(6) Uani 1 1 d . . . . .
C40 C 0.2805(2) 0.26528(13) 0.63817(18) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.6563(2) 0.36763(16) 0.7279(2) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.8667(2) 0.51344(17) 1.1413(2) 0.0299(8) Uani 1 1 d . . . . .
H12A H 0.881586 0.538784 1.099652 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.924207 0.490283 1.182209 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.844951 0.542761 1.174641 0.045 Uiso 1 1 calc GR . . . .
C45 C 0.1551(2) 0.46823(14) 0.59824(19) 0.0222(7) Uani 1 1 d . . . . .
C28 C 0.1767(2) 0.24240(13) 0.34127(18) 0.0143(5) Uani 1 1 d . . . . .
C34 C 0.4002(2) 0.30165(14) 0.51835(18) 0.0175(6) Uani 1 1 d . . . . .
C16 C 0.7975(3) 0.27234(15) 0.7411(2) 0.0276(7) Uani 1 1 d . . . . .
C31 C 0.4017(2) 0.41262(15) 0.42972(19) 0.0207(6) Uani 1 1 d . . . . .
C39 C 0.2919(2) 0.22118(15) 0.70258(18) 0.0180(6) Uani 1 1 d . . . . .
C26 C 0.0601(2) 0.25917(14) 0.19373(18) 0.0164(6) Uani 1 1 d . . . . .
C42 C 0.0648(2) 0.36259(14) 0.50083(18) 0.0168(6) Uani 1 1 d . . . . .
C27 C 0.1331(2) 0.22244(14) 0.25472(18) 0.0159(6) Uani 1 1 d . . . . .
C44 C 0.0637(2) 0.45468(15) 0.58561(19) 0.0213(7) Uani 1 1 d . . . . .
C10 C 0.6456(2) 0.54275(13) 1.04106(19) 0.0160(6) Uani 1 1 d . . . . .
C32 C 0.4826(2) 0.37441(16) 0.46466(19) 0.0214(6) Uani 1 1 d . . . . .
C19 C 0.5804(2) 0.26728(17) 0.8197(2) 0.0300(8) Uani 1 1 d . . . . .
H19A H 0.561599 0.310683 0.830519 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.560360 0.234687 0.850685 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.549489 0.258184 0.756234 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.4810(2) 0.31869(15) 0.50874(19) 0.0209(6) Uani 1 1 d . . . . .
C18 C 0.7312(3) 0.17889(16) 0.8448(3) 0.0328(8) Uani 1 1 d . . . . .
H18A H 0.700604 0.168306 0.781773 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.704511 0.151255 0.875921 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.800250 0.171287 0.868676 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.5754(2) 0.56203(14) 0.95881(19) 0.0176(6) Uani 1 1 d . . . . .
C21 C 0.8640(2) 0.48504(14) 0.7809(2) 0.0220(7) Uani 1 1 d . . . . .
H21A H 0.804325 0.506674 0.772068 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.894442 0.509421 0.750066 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.907234 0.483362 0.844065 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.5507(2) 0.54072(15) 0.7985(2) 0.0246(7) Uani 1 1 d . . . . .
H2 H 0.597911 0.525487 0.777147 0.030 Uiso 1 1 calc R . . . .
C43 C 0.0175(2) 0.40138(14) 0.53563(19) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.5335(2) 0.61161(16) 0.7752(2) 0.0259(7) Uani 1 1 d . . . . .
H4A H 0.472976 0.625003 0.775116 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.530389 0.618750 0.716563 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.585990 0.637341 0.818879 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.6492(2) 0.56835(14) 1.1189(2) 0.0205(6) Uani 1 1 d . . . . .
H9 H 0.697506 0.555701 1.174907 0.025 Uiso 1 1 calc R . . . .
B1 B 0.2114(2) 0.31686(15) 0.4793(2) 0.0139(6) Uani 1 1 d . . . . .
C20 C 0.7691(2) 0.41453(16) 0.61910(19) 0.0255(7) Uani 1 1 d . . . . .
H20A H 0.755176 0.372089 0.589620 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.805865 0.441006 0.596475 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.708911 0.436695 0.607467 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.4629(3) 0.50028(19) 0.7521(2) 0.0414(10) Uani 1 1 d . . . . .
H3A H 0.479772 0.454104 0.762688 0.062 Uiso 1 1 calc GR . . . .
H3B H 0.435183 0.509105 0.688540 0.062 Uiso 1 1 calc GR . . . .
H3C H 0.416185 0.511099 0.774437 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.5795(3) 0.61293(15) 1.1111(2) 0.0255(7) Uani 1 1 d . . . . .
H8 H 0.580746 0.632051 1.162913 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5074(3) 0.63053(16) 1.0290(2) 0.0282(7) Uani 1 1 d . . . . .
H7 H 0.459298 0.660214 1.026276 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5041(2) 0.60571(15) 0.9514(2) 0.0245(7) Uani 1 1 d . . . . .
H6 H 0.455294 0.618044 0.895434 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9521(2) 0.37395(15) 0.7457(2) 0.0233(7) Uani 1 1 d . . . . .
H22A H 0.996374 0.367348 0.807909 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.978868 0.406143 0.719810 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.942490 0.332658 0.713818 0.035 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Fe1 2.5621(4) . ?
Au1 C1 2.031(3) . ?
Au1 C14 2.686(3) . ?
Au1 C15 2.532(3) . ?
Fe1 P2 2.2358(9) . ?
Fe1 P1 2.2465(9) . ?
Fe1 C14 1.794(3) . ?
Fe1 C15 1.785(3) . ?
Fe1 C16 1.778(3) . ?
P2 C21 1.812(3) . ?
P2 C20 1.816(3) . ?
P2 C22 1.816(3) . ?
P1 C17 1.823(3) . ?
P1 C19 1.816(3) . ?
P1 C18 1.824(3) . ?
F15 C40 1.356(3) . ?
F2 C25 1.347(3) . ?
F11 C36 1.356(3) . ?
F10 C34 1.349(3) . ?
F16 C42 1.355(3) . ?
F12 C37 1.345(3) . ?
F13 C38 1.339(3) . ?
F5 C28 1.355(3) . ?
F3 C26 1.346(3) . ?
F1 C24 1.351(3) . ?
F4 C27 1.354(3) . ?
F7 C31 1.350(3) . ?
F20 C46 1.348(3) . ?
F6 C30 1.352(3) . ?
F14 C39 1.350(3) . ?
F8 C32 1.343(3) . ?
F19 C45 1.353(3) . ?
F9 C33 1.354(3) . ?
F18 C44 1.348(3) . ?
F17 C43 1.349(4) . ?
O1 C14 1.146(4) . ?
N2 C11 1.476(4) . ?
N2 C1 1.349(4) . ?
N2 C10 1.397(4) . ?
O2 C15 1.153(4) . ?
O3 C16 1.146(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.401(4) . ?
N1 C2 1.489(4) . ?
C13 C11 1.522(4) . ?
C11 C12 1.522(4) . ?
C37 C38 1.377(4) . ?
C37 C36 1.385(4) . ?
C38 C39 1.384(4) . ?
C29 C30 1.389(4) . ?
C29 C34 1.395(4) . ?
C29 B1 1.652(4) . ?
C36 C35 1.384(4) . ?
C25 C24 1.388(4) . ?
C25 C26 1.377(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.392(4) . ?
C41 B1 1.653(4) . ?
C46 C45 1.387(4) . ?
C30 C31 1.380(4) . ?
C24 C23 1.387(4) . ?
C23 C28 1.396(4) . ?
C23 B1 1.653(4) . ?
C35 C40 1.394(4) . ?
C35 B1 1.664(4) . ?
C40 C39 1.365(4) . ?
C45 C44 1.371(5) . ?
C28 C27 1.375(4) . ?
C34 C33 1.382(4) . ?
C31 C32 1.377(4) . ?
C26 C27 1.375(4) . ?
C42 C43 1.378(4) . ?
C44 C43 1.377(4) . ?
C10 C5 1.395(4) . ?
C10 C9 1.391(4) . ?
C32 C33 1.371(4) . ?
C5 C6 1.388(4) . ?
C2 C4 1.502(4) . ?
C2 C3 1.493(5) . ?
C9 C8 1.381(4) . ?
C8 C7 1.394(5) . ?
C7 C6 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Au1 C14 39.90(7) . . ?
C1 Au1 Fe1 175.08(8) . . ?
C1 Au1 C14 141.98(11) . . ?
C1 Au1 C15 137.09(11) . . ?
C15 Au1 Fe1 41.03(8) . . ?
C15 Au1 C14 80.83(10) . . ?
P2 Fe1 Au1 95.71(2) . . ?
P2 Fe1 P1 176.93(3) . . ?
P1 Fe1 Au1 87.15(2) . . ?
C14 Fe1 Au1 73.76(10) . . ?
C14 Fe1 P2 88.90(10) . . ?
C14 Fe1 P1 90.83(10) . . ?
C15 Fe1 Au1 68.58(10) . . ?
C15 Fe1 P2 89.84(11) . . ?
C15 Fe1 P1 92.25(11) . . ?
C15 Fe1 C14 141.99(14) . . ?
C16 Fe1 Au1 175.67(12) . . ?
C16 Fe1 P2 86.38(11) . . ?
C16 Fe1 P1 90.85(11) . . ?
C16 Fe1 C14 110.13(15) . . ?
C16 Fe1 C15 107.70(15) . . ?
C21 P2 Fe1 116.80(10) . . ?
C21 P2 C20 104.12(15) . . ?
C21 P2 C22 103.82(15) . . ?
C20 P2 Fe1 114.71(11) . . ?
C20 P2 C22 102.49(15) . . ?
C22 P2 Fe1 113.27(11) . . ?
C17 P1 Fe1 117.01(12) . . ?
C17 P1 C18 101.63(18) . . ?
C19 P1 Fe1 115.61(12) . . ?
C19 P1 C17 102.48(18) . . ?
C19 P1 C18 103.00(16) . . ?
C18 P1 Fe1 115.02(12) . . ?
C1 N2 C11 123.7(2) . . ?
C1 N2 C10 109.8(2) . . ?
C10 N2 C11 126.4(2) . . ?
C1 N1 C5 109.6(2) . . ?
C1 N1 C2 122.3(2) . . ?
C5 N1 C2 127.7(3) . . ?
N2 C11 C13 111.3(3) . . ?
N2 C11 C12 110.5(3) . . ?
C13 C11 C12 113.1(3) . . ?
F12 C37 C38 119.4(3) . . ?
F12 C37 C36 120.9(3) . . ?
C38 C37 C36 119.7(3) . . ?
N2 C1 Au1 126.3(2) . . ?
N1 C1 Au1 125.4(2) . . ?
N1 C1 N2 108.0(2) . . ?
F13 C38 C37 120.8(3) . . ?
F13 C38 C39 120.4(3) . . ?
C37 C38 C39 118.7(3) . . ?
C30 C29 C34 113.3(3) . . ?
C30 C29 B1 119.1(3) . . ?
C34 C29 B1 127.0(3) . . ?
Fe1 C14 Au1 66.34(10) . . ?
O1 C14 Au1 114.7(2) . . ?
O1 C14 Fe1 179.0(3) . . ?
F11 C36 C37 114.8(2) . . ?
F11 C36 C35 121.3(2) . . ?
C35 C36 C37 123.9(3) . . ?
F2 C25 C24 120.5(3) . . ?
F2 C25 C26 119.9(2) . . ?
C26 C25 C24 119.6(3) . . ?
C46 C41 B1 126.5(3) . . ?
C42 C41 C46 113.3(3) . . ?
C42 C41 B1 119.6(2) . . ?
F20 C46 C41 121.0(3) . . ?
F20 C46 C45 115.4(3) . . ?
C45 C46 C41 123.6(3) . . ?
F6 C30 C29 118.9(3) . . ?
F6 C30 C31 116.3(3) . . ?
C31 C30 C29 124.8(3) . . ?
F1 C24 C25 114.7(2) . . ?
F1 C24 C23 121.3(2) . . ?
C23 C24 C25 123.9(3) . . ?
C24 C23 C28 113.3(2) . . ?
C24 C23 B1 127.1(2) . . ?
C28 C23 B1 119.4(2) . . ?
C36 C35 C40 113.5(2) . . ?
C36 C35 B1 127.8(2) . . ?
C40 C35 B1 118.6(2) . . ?
F15 C40 C35 119.2(2) . . ?
F15 C40 C39 116.0(2) . . ?
C39 C40 C35 124.7(3) . . ?
Fe1 C15 Au1 70.39(10) . . ?
O2 C15 Au1 112.9(2) . . ?
O2 C15 Fe1 176.4(3) . . ?
F19 C45 C46 120.0(3) . . ?
F19 C45 C44 119.8(3) . . ?
C44 C45 C46 120.1(3) . . ?
F5 C28 C23 119.3(2) . . ?
F5 C28 C27 116.1(2) . . ?
C27 C28 C23 124.6(3) . . ?
F10 C34 C29 121.3(3) . . ?
F10 C34 C33 115.2(3) . . ?
C33 C34 C29 123.5(3) . . ?
O3 C16 Fe1 178.0(3) . . ?
F7 C31 C30 120.8(3) . . ?
F7 C31 C32 119.8(3) . . ?
C32 C31 C30 119.3(3) . . ?
F14 C39 C38 119.0(3) . . ?
F14 C39 C40 121.6(3) . . ?
C40 C39 C38 119.4(3) . . ?
F3 C26 C25 120.1(3) . . ?
F3 C26 C27 120.9(3) . . ?
C27 C26 C25 119.0(3) . . ?
F16 C42 C41 119.3(2) . . ?
F16 C42 C43 115.9(3) . . ?
C43 C42 C41 124.8(3) . . ?
F4 C27 C28 121.1(3) . . ?
F4 C27 C26 119.5(2) . . ?
C28 C27 C26 119.4(3) . . ?
F18 C44 C45 120.7(3) . . ?
F18 C44 C43 120.4(3) . . ?
C45 C44 C43 118.9(3) . . ?
C5 C10 N2 106.2(2) . . ?
C9 C10 N2 132.5(3) . . ?
C9 C10 C5 121.3(3) . . ?
F8 C32 C31 120.8(3) . . ?
F8 C32 C33 120.6(3) . . ?
C33 C32 C31 118.6(3) . . ?
F9 C33 C34 120.4(3) . . ?
F9 C33 C32 119.0(3) . . ?
C32 C33 C34 120.5(3) . . ?
C10 C5 N1 106.4(2) . . ?
C6 C5 N1 132.3(3) . . ?
C6 C5 C10 121.3(3) . . ?
N1 C2 C4 112.1(3) . . ?
N1 C2 C3 112.0(3) . . ?
C3 C2 C4 112.7(3) . . ?
F17 C43 C42 121.0(3) . . ?
F17 C43 C44 119.7(3) . . ?
C44 C43 C42 119.2(3) . . ?
C8 C9 C10 117.1(3) . . ?
C29 B1 C41 115.5(2) . . ?
C29 B1 C23 101.8(2) . . ?
C29 B1 C35 112.4(2) . . ?
C41 B1 C35 100.8(2) . . ?
C23 B1 C41 113.0(2) . . ?
C23 B1 C35 114.0(2) . . ?
C9 C8 C7 121.5(3) . . ?
C6 C7 C8 121.5(3) . . ?
C7 C6 C5 117.1(3) . . ?

_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_hd_tzh_04_25_b
_database_code_depnum_ccdc_archive 'CCDC 2206893'
loop_
_audit_author_name
_audit_author_address
'Rowan Young'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 Au Fe2 O6 P4, B C24 F20'
_chemical_formula_sum            'C42 H36 Au B F20 Fe2 O6 P4'
_chemical_formula_weight         1460.06
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.0840(7)
_cell_length_b                   8.3385(3)
_cell_length_c                   19.9778(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.682(2)
_cell_angle_gamma                90
_cell_volume                     2522.81(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.6036.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42801
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5064
_reflns_number_total             5151
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.033
_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)+(0.0219P)²+2.5131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.750000 0.47082(2) 0.750000 0.01422(4) Uani 1 2 d S T P . .
B1 B 0.250000 0.5129(3) 0.750000 0.0113(5) Uani 1 2 d S T P . .
C1 C 0.68538(14) 0.4563(2) 0.52031(11) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.66378(12) 0.6308(2) 0.63514(10) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.79663(13) 0.3035(2) 0.64802(11) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.78921(13) 0.7830(2) 0.54457(10) 0.0210(4) Uani 1 1 d . . . . .
H4A H 0.838034 0.856487 0.548083 0.032 Uiso 1 1 calc R U . . .
H4B H 0.739727 0.843248 0.550286 0.032 Uiso 1 1 calc R U . . .
H4C H 0.770165 0.730564 0.497939 0.032 Uiso 1 1 calc R U . . .
C5 C 0.87350(13) 0.7537(2) 0.69267(10) 0.0196(4) Uani 1 1 d . . . . .
H5A H 0.902888 0.684034 0.733258 0.029 Uiso 1 1 calc R U . . .
H5B H 0.826764 0.814857 0.702358 0.029 Uiso 1 1 calc R U . . .
H5C H 0.916701 0.827934 0.685044 0.029 Uiso 1 1 calc R U . . .
C6 C 0.92032(13) 0.5408(2) 0.59923(11) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.960689 0.624792 0.594643 0.032 Uiso 1 1 calc R U . . .
H6B H 0.900495 0.476774 0.555565 0.032 Uiso 1 1 calc R U . . .
H6C H 0.950966 0.471418 0.639593 0.032 Uiso 1 1 calc R U . . .
C7 C 0.53098(17) 0.2432(4) 0.52387(14) 0.0403(6) Uani 1 1 d . . . . .
H7A H 0.564680 0.185519 0.498747 0.060 Uiso 1 1 calc R U . . .
H7B H 0.504902 0.339889 0.497094 0.060 Uiso 1 1 calc R U . . .
H7C H 0.483942 0.173843 0.528306 0.060 Uiso 1 1 calc R U . . .
C8 C 0.52679(13) 0.3786(3) 0.65203(12) 0.0239(4) Uani 1 1 d . . . . .
H8A H 0.478050 0.302540 0.644531 0.036 Uiso 1 1 calc R U . . .
H8B H 0.503513 0.481483 0.629849 0.036 Uiso 1 1 calc R U . . .
H8C H 0.556775 0.394309 0.703137 0.036 Uiso 1 1 calc R U . . .
C9 C 0.63358(17) 0.1076(3) 0.65547(16) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.666704 0.123707 0.706057 0.055 Uiso 1 1 calc R U . . .
H9B H 0.670089 0.048125 0.633388 0.055 Uiso 1 1 calc R U . . .
H9C H 0.579681 0.046690 0.650341 0.055 Uiso 1 1 calc R U . . .
C10 C 0.27797(11) 0.6390(2) 0.69751(9) 0.0121(3) Uani 1 1 d . . . . .
C11 C 0.21404(11) 0.7396(2) 0.65262(9) 0.0140(3) Uani 1 1 d . . . . .
C12 C 0.23048(12) 0.8573(2) 0.61027(10) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.31604(13) 0.8821(2) 0.61222(10) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.38221(12) 0.7884(2) 0.65627(10) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.36246(11) 0.6716(2) 0.69759(9) 0.0125(3) Uani 1 1 d . . . . .
C16 C 0.17029(11) 0.3874(2) 0.70637(9) 0.0121(3) Uani 1 1 d . . . . .
C17 C 0.13432(12) 0.2847(2) 0.74440(9) 0.0137(3) Uani 1 1 d . . . . .
C18 C 0.07236(12) 0.1676(2) 0.71442(10) 0.0154(4) Uani 1 1 d . . . . .
C19 C 0.04300(12) 0.1454(2) 0.64168(10) 0.0168(4) Uani 1 1 d . . . . .
C20 C 0.07635(12) 0.2421(2) 0.60111(10) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.13873(12) 0.3578(2) 0.63357(9) 0.0139(3) Uani 1 1 d . . . . .
F1 F 0.12886(7) 0.72354(14) 0.64905(6) 0.0184(2) Uani 1 1 d . . . . .
F2 F 0.16456(8) 0.94633(15) 0.56691(7) 0.0254(3) Uani 1 1 d . . . . .
F3 F 0.33486(8) 0.99386(15) 0.57083(7) 0.0254(3) Uani 1 1 d . . . . .
F4 F 0.46562(7) 0.80895(13) 0.65707(6) 0.0186(2) Uani 1 1 d . . . . .
F5 F 0.43294(7) 0.58761(13) 0.73958(6) 0.0156(2) Uani 1 1 d . . . . .
F6 F 0.16087(7) 0.29776(13) 0.81619(5) 0.0165(2) Uani 1 1 d . . . . .
F7 F 0.04021(8) 0.07469(14) 0.75524(6) 0.0205(2) Uani 1 1 d . . . . .
F8 F -0.01679(8) 0.03175(13) 0.61147(7) 0.0236(3) Uani 1 1 d . . . . .
F9 F 0.04801(7) 0.22391(14) 0.53018(6) 0.0218(2) Uani 1 1 d . . . . .
F10 F 0.16882(7) 0.44268(14) 0.58853(6) 0.0181(2) Uani 1 1 d . . . . .
Fe1 Fe 0.71775(2) 0.46119(3) 0.61453(2) 0.01210(6) Uani 1 1 d . . . . .
O1 O 0.66380(12) 0.4582(2) 0.45974(8) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.62854(9) 0.74563(17) 0.64299(8) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.84747(11) 0.20174(19) 0.66713(10) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.82568(3) 0.63226(6) 0.61380(2) 0.01351(9) Uani 1 1 d . . . . .
P2 P 0.60455(3) 0.30008(6) 0.61240(3) 0.01864(10) 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 C2 2.6124(19) 2_656 ?
Au1 Fe1 2.5798(3) 2_656 ?
Au1 Fe1 2.5797(3) . ?
B1 C10 1.651(2) . ?
B1 C10 1.651(2) 2_556 ?
B1 C16 1.657(2) . ?
B1 C16 1.657(2) 2_556 ?
C1 Fe1 1.776(2) . ?
C1 O1 1.141(3) . ?
C2 Fe1 1.7789(19) . ?
C2 O2 1.150(2) . ?
C3 Fe1 1.793(2) . ?
C3 O3 1.151(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 P1 1.814(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 P1 1.812(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 P1 1.812(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 P2 1.829(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 P2 1.813(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 P2 1.806(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.385(2) . ?
C11 C12 1.379(3) . ?
C11 F1 1.354(2) . ?
C12 C13 1.379(3) . ?
C12 F2 1.344(2) . ?
C13 C14 1.373(3) . ?
C13 F3 1.347(2) . ?
C14 C15 1.381(3) . ?
C14 F4 1.347(2) . ?
C15 F5 1.356(2) . ?
C16 C17 1.393(3) . ?
C16 C21 1.392(2) . ?
C17 C18 1.380(3) . ?
C17 F6 1.356(2) . ?
C18 C19 1.381(3) . ?
C18 F7 1.348(2) . ?
C19 C20 1.374(3) . ?
C19 F8 1.340(2) . ?
C20 C21 1.385(3) . ?
C20 F9 1.343(2) . ?
C21 F10 1.356(2) . ?
Fe1 P1 2.2506(5) . ?
Fe1 P2 2.2516(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Au1 C2 40.07(4) 2_656 2_656 ?
Fe1 Au1 C2 142.85(4) . 2_656 ?
Fe1 Au1 Fe1 176.435(12) . 2_656 ?
C10 B1 C10 100.86(19) 2_556 . ?
C10 B1 C16 114.09(8) 2_556 . ?
C10 B1 C16 114.09(8) . 2_556 ?
C10 B1 C16 113.34(9) 2_556 2_556 ?
C10 B1 C16 113.34(9) . . ?
C16 B1 C16 101.70(19) . 2_556 ?
O1 C1 Fe1 177.76(19) . . ?
O2 C2 Fe1 174.22(17) . . ?
O3 C3 Fe1 177.55(19) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
C11 C10 B1 119.47(14) . . ?
C15 C10 B1 126.96(14) . . ?
C15 C10 C11 113.17(16) . . ?
C12 C11 C10 124.81(17) . . ?
F1 C11 C10 119.24(16) . . ?
F1 C11 C12 115.96(16) . . ?
C13 C12 C11 119.01(17) . . ?
F2 C12 C11 121.07(17) . . ?
F2 C12 C13 119.91(17) . . ?
C14 C13 C12 118.93(17) . . ?
F3 C13 C12 120.99(17) . . ?
F3 C13 C14 120.07(17) . . ?
C13 C14 C15 119.96(17) . . ?
F4 C14 C13 119.29(16) . . ?
F4 C14 C15 120.73(16) . . ?
C14 C15 C10 124.10(16) . . ?
F5 C15 C10 120.98(16) . . ?
F5 C15 C14 114.93(15) . . ?
C17 C16 B1 119.41(14) . . ?
C21 C16 B1 127.39(14) . . ?
C21 C16 C17 112.86(16) . . ?
C18 C17 C16 124.76(17) . . ?
F6 C17 C16 119.14(16) . . ?
F6 C17 C18 116.10(16) . . ?
C19 C18 C17 119.53(17) . . ?
F7 C18 C17 120.82(17) . . ?
F7 C18 C19 119.64(16) . . ?
C20 C19 C18 118.59(17) . . ?
F8 C19 C18 120.54(17) . . ?
F8 C19 C20 120.87(17) . . ?
C19 C20 C21 119.85(17) . . ?
F9 C20 C19 119.64(16) . . ?
F9 C20 C21 120.51(17) . . ?
C16 C21 C20 124.38(17) . . ?
F10 C21 C16 120.98(16) . . ?
F10 C21 C20 114.64(16) . . ?
C1 Fe1 Au1 174.87(7) . . ?
C1 Fe1 C2 105.78(9) . . ?
C1 Fe1 C3 107.25(9) . . ?
C1 Fe1 P1 87.67(7) . . ?
C1 Fe1 P2 91.12(7) . . ?
C2 Fe1 Au1 70.96(6) . . ?
C2 Fe1 C3 146.71(9) . . ?
C2 Fe1 P1 86.28(6) . . ?
C2 Fe1 P2 91.38(6) . . ?
C3 Fe1 Au1 76.37(7) . . ?
C3 Fe1 P1 90.97(7) . . ?
C3 Fe1 P2 92.03(7) . . ?
P1 Fe1 Au1 95.974(15) . . ?
P1 Fe1 P2 176.98(2) . . ?
P2 Fe1 Au1 85.061(16) . . ?
C4 P1 Fe1 113.08(7) . . ?
C5 P1 C4 102.09(10) . . ?
C5 P1 C6 103.97(10) . . ?
C5 P1 Fe1 116.81(7) . . ?
C6 P1 C4 104.03(10) . . ?
C6 P1 Fe1 115.21(7) . . ?
C7 P2 Fe1 115.38(8) . . ?
C8 P2 C7 101.49(11) . . ?
C8 P2 Fe1 116.66(7) . . ?
C9 P2 C7 102.11(14) . . ?
C9 P2 C8 102.62(11) . . ?
C9 P2 Fe1 116.33(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C10 C11 C12 175.14(17) . . . . ?
B1 C10 C11 F1 -4.9(2) . . . . ?
B1 C10 C15 C14 -174.34(17) . . . . ?
B1 C10 C15 F5 5.8(3) . . . . ?
B1 C16 C17 C18 -175.18(16) . . . . ?
B1 C16 C17 F6 4.7(2) . . . . ?
B1 C16 C21 C20 174.84(17) . . . . ?
B1 C16 C21 F10 -4.6(3) . . . . ?
C10 B1 C10 C11 -64.58(14) 2_556 . . . ?
C10 B1 C10 C15 107.65(19) 2_556 . . . ?
C10 B1 C16 C17 -173.88(15) . . . . ?
C10 B1 C16 C17 -59.2(2) 2_556 . . . ?
C10 B1 C16 C21 13.4(2) . . . . ?
C10 B1 C16 C21 128.10(17) 2_556 . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C12 F2 178.11(17) . . . . ?
C11 C10 C15 C14 -1.7(3) . . . . ?
C11 C10 C15 F5 178.43(15) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 F3 178.83(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C13 C14 F4 178.24(16) . . . . ?
C13 C14 C15 C10 0.8(3) . . . . ?
C13 C14 C15 F5 -179.32(16) . . . . ?
C15 C10 C11 C12 1.9(3) . . . . ?
C15 C10 C11 F1 -178.15(15) . . . . ?
C16 B1 C10 C11 57.8(2) . . . . ?
C16 B1 C10 C11 173.58(15) 2_556 . . . ?
C16 B1 C10 C15 -129.97(17) . . . . ?
C16 B1 C10 C15 -14.2(2) 2_556 . . . ?
C16 B1 C16 C17 63.20(14) 2_556 . . . ?
C16 B1 C16 C21 -109.50(19) 2_556 . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 F7 -179.14(16) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
C17 C16 C21 F10 -177.73(15) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 F8 179.65(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C18 C19 C20 F9 -179.25(16) . . . . ?
C19 C20 C21 C16 -1.4(3) . . . . ?
C19 C20 C21 F10 178.07(16) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
C21 C16 C17 F6 178.46(15) . . . . ?
F1 C11 C12 C13 178.88(16) . . . . ?
F1 C11 C12 F2 -1.9(3) . . . . ?
F2 C12 C13 C14 -179.21(17) . . . . ?
F2 C12 C13 F3 -0.5(3) . . . . ?
F3 C13 C14 C15 -178.67(17) . . . . ?
F3 C13 C14 F4 -0.5(3) . . . . ?
F4 C14 C15 C10 -177.31(16) . . . . ?
F4 C14 C15 F5 2.6(2) . . . . ?
F6 C17 C18 C19 -179.05(16) . . . . ?
F6 C17 C18 F7 0.9(2) . . . . ?
F7 C18 C19 C20 179.62(16) . . . . ?
F7 C18 C19 F8 -0.3(3) . . . . ?
F8 C19 C20 C21 -179.39(16) . . . . ?
F8 C19 C20 F9 0.7(3) . . . . ?
F9 C20 C21 C16 178.47(16) . . . . ?
F9 C20 C21 F10 -2.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
