# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_hw_a
_database_code_depnum_ccdc_archive 'CCDC 1898143'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Fe O2 P'
_chemical_formula_sum            'C34 H33 Fe O2 P'
_chemical_formula_weight         560.42
_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'
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           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                   16.209(3)
_cell_length_b                   7.8880(16)
_cell_length_c                   21.500(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.26(3)
_cell_angle_gamma                90
_cell_volume                     2720.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15326
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.695
_cell_measurement_theta_min      1.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3431
_reflns_number_total             5350
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.407
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0080(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+1.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1644
_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 Aromatic/amide H refined with riding coordinates:
 C10(H10), C102(H102), C119(H119), C5(H5), C9(H9), C7(H7), C108(H108),
 C110(H110), C8(H8), C103(H103), C2(H2), C104(H104), C4(H4), C117(H117), C3(H3)
2.b Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C123(H12A,H12B,H12C), C112(H11D,H11E,H11F), C121(H12D,
 H12E,H12F), C122(H12G,H12H,H12I), C113(H11G,H11H,H11I)
;
_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
Fe1 Fe 0.34110(3) 0.41460(7) 0.85460(2) 0.0459(2) Uani 1 1 d . . . . .
P1 P 0.46065(6) 0.45116(12) 0.73903(5) 0.0445(3) Uani 1 1 d . . . . .
O2 O 0.50209(15) 0.5052(3) 0.81147(12) 0.0448(6) Uani 1 1 d . . . . .
O1 O 0.42069(16) 0.2624(3) 0.75092(12) 0.0485(6) Uani 1 1 d . . . . .
C101 C 0.6167(2) 0.2725(5) 0.75153(17) 0.0442(8) Uani 1 1 d . . . . .
C6 C 0.4474(2) 0.5427(5) 0.85368(17) 0.0445(8) Uani 1 1 d . . . . .
C100 C 0.5575(2) 0.3753(5) 0.71457(17) 0.0446(8) Uani 1 1 d . . . . .
C106 C 0.6061(2) 0.1912(5) 0.81320(17) 0.0448(8) Uani 1 1 d . . . . .
C115 C 0.5124(2) 0.5366(5) 0.61280(17) 0.0453(8) Uani 1 1 d . . . . .
C1 C 0.3509(2) 0.2611(5) 0.78186(18) 0.0485(9) Uani 1 1 d . . . . .
C10 C 0.4501(2) 0.4602(5) 0.91208(17) 0.0478(9) Uani 1 1 d . . . . .
H10 H 0.489799 0.378137 0.929338 0.057 Uiso 1 1 calc R . . . .
C105 C 0.5750(2) 0.4352(5) 0.65575(17) 0.0473(9) Uani 1 1 d . . . . .
C102 C 0.6920(2) 0.2373(5) 0.72984(19) 0.0512(9) Uani 1 1 d . . . . .
H102 H 0.731822 0.166617 0.754130 0.061 Uiso 1 1 calc R . . . .
C111 C 0.6441(2) 0.2656(5) 0.86929(18) 0.0471(9) Uani 1 1 d . . . . .
C116 C 0.5293(3) 0.7071(5) 0.60078(19) 0.0516(9) Uani 1 1 d . . . . .
C107 C 0.5683(3) 0.0325(5) 0.81488(19) 0.0494(9) Uani 1 1 d . . . . .
C119 C 0.3813(3) 0.5644(5) 0.54458(19) 0.0527(10) Uani 1 1 d . . . . .
H119 H 0.331263 0.514253 0.524288 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3472(3) 0.1620(6) 0.83633(19) 0.0544(10) Uani 1 1 d . . . . .
H5 H 0.388347 0.085308 0.855509 0.065 Uiso 1 1 calc R . . . .
C120 C 0.4397(3) 0.4632(5) 0.58219(18) 0.0495(9) Uani 1 1 d . . . . .
C109 C 0.6058(3) 0.0226(6) 0.9285(2) 0.0568(10) Uani 1 1 d . . . . .
C9 C 0.3815(3) 0.5234(6) 0.94047(19) 0.0554(10) Uani 1 1 d . . . . .
H9 H 0.367139 0.490261 0.980033 0.066 Uiso 1 1 calc R . . . .
C7 C 0.3791(2) 0.6581(5) 0.84484(19) 0.0508(9) Uani 1 1 d . . . . .
H7 H 0.363726 0.729814 0.809580 0.061 Uiso 1 1 calc R . . . .
C108 C 0.5682(3) -0.0471(5) 0.8725(2) 0.0564(10) Uani 1 1 d . . . . .
H108 H 0.541256 -0.153830 0.873530 0.068 Uiso 1 1 calc R . . . .
C110 C 0.6431(3) 0.1800(6) 0.92583(19) 0.0552(10) Uani 1 1 d . . . . .
H110 H 0.668803 0.231085 0.963742 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3385(3) 0.6453(6) 0.8986(2) 0.0578(10) Uani 1 1 d . . . . .
H8 H 0.290481 0.707438 0.905650 0.069 Uiso 1 1 calc R . . . .
C103 C 0.7099(3) 0.3033(6) 0.6737(2) 0.0562(10) Uani 1 1 d . . . . .
H103 H 0.762502 0.282389 0.660660 0.067 Uiso 1 1 calc R . . . .
C118 C 0.3947(3) 0.7350(6) 0.53638(19) 0.0558(10) Uani 1 1 d . . . . .
C2 C 0.2781(2) 0.3600(6) 0.76799(19) 0.0559(10) Uani 1 1 d . . . . .
H2 H 0.265481 0.437050 0.734002 0.067 Uiso 1 1 calc R . . . .
C104 C 0.6511(3) 0.3994(5) 0.63676(19) 0.0543(10) Uani 1 1 d . . . . .
H104 H 0.662990 0.441696 0.597652 0.065 Uiso 1 1 calc R . . . .
C4 C 0.2688(3) 0.2004(6) 0.8568(2) 0.0607(11) Uani 1 1 d . . . . .
H4 H 0.248583 0.152679 0.892270 0.073 Uiso 1 1 calc R . . . .
C114 C 0.6843(3) 0.4372(5) 0.8702(2) 0.0586(11) Uani 1 1 d . . . . .
H11A H 0.721354 0.441725 0.837952 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.716791 0.457339 0.911593 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.641170 0.524388 0.861541 0.088 Uiso 1 1 calc GR . . . .
C117 C 0.4689(3) 0.8033(5) 0.56344(19) 0.0558(10) Uani 1 1 d . . . . .
H117 H 0.479702 0.919723 0.556613 0.067 Uiso 1 1 calc R . . . .
C3 C 0.2269(3) 0.3216(6) 0.8152(2) 0.0619(11) Uani 1 1 d . . . . .
H3 H 0.173727 0.369320 0.818001 0.074 Uiso 1 1 calc R . . . .
C123 C 0.4216(3) 0.2767(6) 0.5874(2) 0.0660(12) Uani 1 1 d . . . . .
H12A H 0.474047 0.212968 0.592092 0.099 Uiso 1 1 calc GR . . . .
H12B H 0.385621 0.238879 0.549382 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.393430 0.256885 0.624139 0.099 Uiso 1 1 calc GR . . . .
C112 C 0.5290(3) -0.0570(6) 0.7566(2) 0.0654(12) Uani 1 1 d . . . . .
H11D H 0.469278 -0.071805 0.757975 0.098 Uiso 1 1 calc GR . . . .
H11E H 0.555226 -0.168197 0.753948 0.098 Uiso 1 1 calc GR . . . .
H11F H 0.536801 0.010635 0.719599 0.098 Uiso 1 1 calc GR . . . .
C121 C 0.6117(3) 0.7890(6) 0.6259(2) 0.0652(12) Uani 1 1 d . . . . .
H12D H 0.629963 0.749641 0.668876 0.098 Uiso 1 1 calc GR . . . .
H12E H 0.605066 0.912449 0.625836 0.098 Uiso 1 1 calc GR . . . .
H12F H 0.653471 0.757864 0.599148 0.098 Uiso 1 1 calc GR . . . .
C122 C 0.3293(3) 0.8456(6) 0.5001(2) 0.0724(13) Uani 1 1 d . . . . .
H12G H 0.287636 0.774365 0.474869 0.109 Uiso 1 1 calc GR . . . .
H12H H 0.355400 0.920811 0.472334 0.109 Uiso 1 1 calc GR . . . .
H12I H 0.302133 0.913718 0.529445 0.109 Uiso 1 1 calc GR . . . .
C113 C 0.6059(4) -0.0688(7) 0.9900(2) 0.0810(16) Uani 1 1 d . . . . .
H11G H 0.556073 -0.140106 0.987663 0.121 Uiso 1 1 calc GR . . . .
H11H H 0.605929 0.014252 1.023884 0.121 Uiso 1 1 calc GR . . . .
H11I H 0.655840 -0.139893 0.998380 0.121 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
Fe1 P1 3.3759(15) . ?
Fe1 C6 2.000(4) . ?
Fe1 C1 2.002(4) . ?
Fe1 C10 2.037(4) . ?
Fe1 C5 2.036(4) . ?
Fe1 C9 2.056(4) . ?
Fe1 C7 2.037(4) . ?
Fe1 C8 2.054(4) . ?
Fe1 C2 2.037(4) . ?
Fe1 C4 2.060(4) . ?
Fe1 C3 2.058(4) . ?
P1 O2 1.661(3) . ?
P1 O1 1.658(3) . ?
P1 C100 1.826(4) . ?
O2 C6 1.388(4) . ?
O1 C1 1.392(4) . ?
C101 C100 1.411(5) . ?
C101 C106 1.505(5) . ?
C101 C102 1.396(5) . ?
C6 C10 1.410(5) . ?
C6 C7 1.425(5) . ?
C100 C105 1.416(5) . ?
C106 C111 1.402(5) . ?
C106 C107 1.397(5) . ?
C115 C105 1.500(5) . ?
C115 C116 1.404(6) . ?
C115 C120 1.392(6) . ?
C1 C5 1.417(6) . ?
C1 C2 1.411(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.433(6) . ?
C105 C104 1.383(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(6) . ?
C111 C110 1.392(6) . ?
C111 C114 1.502(6) . ?
C116 C117 1.397(6) . ?
C116 C121 1.511(6) . ?
C107 C108 1.390(6) . ?
C107 C112 1.499(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.403(6) . ?
C119 C118 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.435(6) . ?
C120 C123 1.507(6) . ?
C109 C108 1.382(6) . ?
C109 C110 1.386(6) . ?
C109 C113 1.505(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.429(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(6) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C8 H8 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.377(6) . ?
C118 C117 1.369(6) . ?
C118 C122 1.503(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.432(6) . ?
C104 H104 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.415(7) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C117 H117 0.9500 . ?
C3 H3 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 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
C6 Fe1 P1 50.44(11) . . ?
C6 Fe1 C1 97.61(15) . . ?
C6 Fe1 C10 40.86(15) . . ?
C6 Fe1 C5 115.28(16) . . ?
C6 Fe1 C9 68.57(17) . . ?
C6 Fe1 C7 41.33(15) . . ?
C6 Fe1 C8 68.40(16) . . ?
C6 Fe1 C2 114.66(16) . . ?
C6 Fe1 C4 155.24(17) . . ?
C6 Fe1 C3 154.35(17) . . ?
C1 Fe1 P1 50.08(11) . . ?
C1 Fe1 C10 114.91(16) . . ?
C1 Fe1 C5 41.06(16) . . ?
C1 Fe1 C9 154.58(17) . . ?
C1 Fe1 C7 115.51(16) . . ?
C1 Fe1 C8 154.76(18) . . ?
C1 Fe1 C2 40.87(17) . . ?
C1 Fe1 C4 68.37(17) . . ?
C1 Fe1 C3 68.31(17) . . ?
C10 Fe1 P1 83.80(12) . . ?
C10 Fe1 C9 40.99(17) . . ?
C10 Fe1 C8 68.78(17) . . ?
C10 Fe1 C2 150.35(17) . . ?
C10 Fe1 C4 125.25(18) . . ?
C10 Fe1 C3 164.45(18) . . ?
C5 Fe1 P1 83.85(12) . . ?
C5 Fe1 C10 103.18(17) . . ?
C5 Fe1 C9 124.33(17) . . ?
C5 Fe1 C7 151.56(16) . . ?
C5 Fe1 C8 163.88(18) . . ?
C5 Fe1 C2 69.41(18) . . ?
C5 Fe1 C4 41.00(17) . . ?
C5 Fe1 C3 68.72(19) . . ?
C9 Fe1 P1 118.89(13) . . ?
C9 Fe1 C4 115.48(18) . . ?
C9 Fe1 C3 132.09(18) . . ?
C7 Fe1 P1 68.27(12) . . ?
C7 Fe1 C10 69.37(16) . . ?
C7 Fe1 C9 68.72(17) . . ?
C7 Fe1 C8 40.41(17) . . ?
C7 Fe1 C2 102.97(18) . . ?
C7 Fe1 C4 163.09(18) . . ?
C7 Fe1 C3 124.13(18) . . ?
C8 Fe1 P1 108.37(13) . . ?
C8 Fe1 C9 40.69(17) . . ?
C8 Fe1 C4 131.79(18) . . ?
C8 Fe1 C3 115.37(19) . . ?
C2 Fe1 P1 67.08(12) . . ?
C2 Fe1 C9 164.22(18) . . ?
C2 Fe1 C8 124.55(18) . . ?
C2 Fe1 C4 68.63(18) . . ?
C2 Fe1 C3 40.95(17) . . ?
C4 Fe1 P1 118.39(13) . . ?
C3 Fe1 P1 107.75(13) . . ?
C3 Fe1 C4 40.20(19) . . ?
O2 P1 Fe1 61.91(9) . . ?
O2 P1 C100 96.07(15) . . ?
O1 P1 Fe1 62.06(10) . . ?
O1 P1 O2 101.55(13) . . ?
O1 P1 C100 96.95(15) . . ?
C100 P1 Fe1 142.37(12) . . ?
C6 O2 P1 117.2(2) . . ?
C1 O1 P1 116.3(2) . . ?
C100 C101 C106 125.9(3) . . ?
C102 C101 C100 118.9(3) . . ?
C102 C101 C106 115.2(3) . . ?
O2 C6 Fe1 122.0(2) . . ?
O2 C6 C10 122.9(3) . . ?
O2 C6 C7 127.3(3) . . ?
C10 C6 Fe1 71.0(2) . . ?
C10 C6 C7 109.7(3) . . ?
C7 C6 Fe1 70.7(2) . . ?
C101 C100 P1 124.7(3) . . ?
C101 C100 C105 119.1(4) . . ?
C105 C100 P1 116.0(3) . . ?
C111 C106 C101 119.2(3) . . ?
C107 C106 C101 120.7(3) . . ?
C107 C106 C111 119.5(3) . . ?
C116 C115 C105 119.5(4) . . ?
C120 C115 C105 121.4(3) . . ?
C120 C115 C116 119.1(4) . . ?
O1 C1 Fe1 122.0(2) . . ?
O1 C1 C5 122.3(4) . . ?
O1 C1 C2 127.4(4) . . ?
C5 C1 Fe1 70.7(2) . . ?
C2 C1 Fe1 70.9(2) . . ?
C2 C1 C5 110.2(4) . . ?
Fe1 C10 H10 126.7 . . ?
C6 C10 Fe1 68.2(2) . . ?
C6 C10 H10 126.5 . . ?
C6 C10 C9 107.0(4) . . ?
C9 C10 Fe1 70.2(2) . . ?
C9 C10 H10 126.5 . . ?
C100 C105 C115 121.5(3) . . ?
C104 C105 C100 119.8(4) . . ?
C104 C105 C115 118.7(3) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.3(4) . . ?
C103 C102 H102 119.4 . . ?
C106 C111 C114 121.6(4) . . ?
C110 C111 C106 119.3(4) . . ?
C110 C111 C114 119.0(4) . . ?
C115 C116 C121 122.0(4) . . ?
C117 C116 C115 119.1(4) . . ?
C117 C116 C121 118.9(4) . . ?
C106 C107 C112 122.4(4) . . ?
C108 C107 C106 119.0(4) . . ?
C108 C107 C112 118.6(4) . . ?
C120 C119 H119 119.2 . . ?
C118 C119 H119 119.2 . . ?
C118 C119 C120 121.6(4) . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 68.2(2) . . ?
C1 C5 H5 126.8 . . ?
C1 C5 C4 106.4(4) . . ?
C4 C5 Fe1 70.4(3) . . ?
C4 C5 H5 126.8 . . ?
C115 C120 C119 119.4(4) . . ?
C115 C120 C123 122.1(4) . . ?
C119 C120 C123 118.5(4) . . ?
C108 C109 C110 117.5(4) . . ?
C108 C109 C113 121.2(4) . . ?
C110 C109 C113 121.3(4) . . ?
Fe1 C9 H9 127.0 . . ?
C10 C9 Fe1 68.8(2) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 Fe1 69.6(2) . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 H9 126.2 . . ?
Fe1 C7 H7 126.6 . . ?
C6 C7 Fe1 68.0(2) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 Fe1 70.4(2) . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 H7 126.6 . . ?
C107 C108 H108 118.7 . . ?
C109 C108 C107 122.7(4) . . ?
C109 C108 H108 118.7 . . ?
C111 C110 H110 119.0 . . ?
C109 C110 C111 122.0(4) . . ?
C109 C110 H110 119.0 . . ?
Fe1 C8 H8 127.1 . . ?
C9 C8 Fe1 69.7(2) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 Fe1 69.2(2) . . ?
C7 C8 C9 108.7(4) . . ?
C7 C8 H8 125.6 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(4) . . ?
C104 C103 H103 120.1 . . ?
C119 C118 C122 121.4(4) . . ?
C117 C118 C119 118.4(4) . . ?
C117 C118 C122 120.2(4) . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 68.2(2) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.6(4) . . ?
C3 C2 Fe1 70.3(2) . . ?
C3 C2 H2 126.7 . . ?
C105 C104 H104 119.5 . . ?
C103 C104 C105 121.0(4) . . ?
C103 C104 H104 119.5 . . ?
Fe1 C4 H4 127.3 . . ?
C5 C4 Fe1 68.6(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Fe1 69.8(3) . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 H4 125.8 . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C116 C117 H117 119.0 . . ?
C118 C117 C116 122.0(4) . . ?
C118 C117 H117 119.0 . . ?
Fe1 C3 H3 127.0 . . ?
C2 C3 Fe1 68.7(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.0(2) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3 125.8 . . ?
C120 C123 H12A 109.5 . . ?
C120 C123 H12B 109.5 . . ?
C120 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C107 C112 H11D 109.5 . . ?
C107 C112 H11E 109.5 . . ?
C107 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C116 C121 H12D 109.5 . . ?
C116 C121 H12E 109.5 . . ?
C116 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C118 C122 H12G 109.5 . . ?
C118 C122 H12H 109.5 . . ?
C118 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C109 C113 H11G 109.5 . . ?
C109 C113 H11H 109.5 . . ?
C109 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 O2 C6 -20.4(2) . . . . ?
Fe1 P1 O1 C1 21.6(2) . . . . ?
Fe1 P1 C100 C101 -6.8(4) . . . . ?
Fe1 P1 C100 C105 177.5(2) . . . . ?
Fe1 C6 C10 C9 -59.8(3) . . . . ?
Fe1 C6 C7 C8 60.0(3) . . . . ?
Fe1 C1 C5 C4 60.4(3) . . . . ?
Fe1 C1 C2 C3 -60.2(3) . . . . ?
Fe1 C10 C9 C8 -58.9(3) . . . . ?
Fe1 C5 C4 C3 58.6(3) . . . . ?
Fe1 C9 C8 C7 -58.3(3) . . . . ?
Fe1 C7 C8 C9 58.6(3) . . . . ?
Fe1 C2 C3 C4 -58.9(3) . . . . ?
Fe1 C4 C3 C2 58.1(3) . . . . ?
P1 O2 C6 Fe1 37.7(4) . . . . ?
P1 O2 C6 C10 124.7(3) . . . . ?
P1 O2 C6 C7 -51.5(5) . . . . ?
P1 O1 C1 Fe1 -40.2(4) . . . . ?
P1 O1 C1 C5 -126.5(3) . . . . ?
P1 O1 C1 C2 49.3(5) . . . . ?
P1 C100 C105 C115 -7.5(5) . . . . ?
P1 C100 C105 C104 172.9(3) . . . . ?
O2 P1 O1 C1 70.9(3) . . . . ?
O2 P1 C100 C101 43.6(3) . . . . ?
O2 P1 C100 C105 -132.1(3) . . . . ?
O2 C6 C10 Fe1 -116.4(3) . . . . ?
O2 C6 C10 C9 -176.2(3) . . . . ?
O2 C6 C7 Fe1 116.1(4) . . . . ?
O2 C6 C7 C8 176.1(4) . . . . ?
O1 P1 O2 C6 -69.8(3) . . . . ?
O1 P1 C100 C101 -58.8(3) . . . . ?
O1 P1 C100 C105 125.4(3) . . . . ?
O1 C1 C5 Fe1 116.3(3) . . . . ?
O1 C1 C5 C4 176.7(3) . . . . ?
O1 C1 C2 Fe1 -116.2(4) . . . . ?
O1 C1 C2 C3 -176.3(4) . . . . ?
C101 C100 C105 C115 176.5(3) . . . . ?
C101 C100 C105 C104 -3.2(6) . . . . ?
C101 C106 C111 C110 -172.2(3) . . . . ?
C101 C106 C111 C114 9.2(6) . . . . ?
C101 C106 C107 C108 172.7(4) . . . . ?
C101 C106 C107 C112 -6.3(6) . . . . ?
C101 C102 C103 C104 -3.0(7) . . . . ?
C6 C10 C9 Fe1 58.5(3) . . . . ?
C6 C10 C9 C8 -0.4(5) . . . . ?
C6 C7 C8 Fe1 -58.4(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C100 P1 O2 C6 -168.2(3) . . . . ?
C100 P1 O1 C1 168.5(3) . . . . ?
C100 C101 C106 C111 -101.2(5) . . . . ?
C100 C101 C106 C107 87.1(5) . . . . ?
C100 C101 C102 C103 1.1(6) . . . . ?
C100 C105 C104 C103 1.3(6) . . . . ?
C106 C101 C100 P1 7.8(5) . . . . ?
C106 C101 C100 C105 -176.6(3) . . . . ?
C106 C101 C102 C103 179.8(4) . . . . ?
C106 C111 C110 C109 0.2(6) . . . . ?
C106 C107 C108 C109 -1.5(6) . . . . ?
C115 C105 C104 C103 -178.4(4) . . . . ?
C115 C116 C117 C118 -2.3(6) . . . . ?
C1 C5 C4 Fe1 -59.0(3) . . . . ?
C1 C5 C4 C3 -0.3(5) . . . . ?
C1 C2 C3 Fe1 58.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C10 C6 C7 Fe1 -60.5(3) . . . . ?
C10 C6 C7 C8 -0.5(4) . . . . ?
C10 C9 C8 Fe1 58.4(3) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C105 C115 C116 C117 -176.6(4) . . . . ?
C105 C115 C116 C121 4.7(6) . . . . ?
C105 C115 C120 C119 177.3(4) . . . . ?
C105 C115 C120 C123 -3.4(6) . . . . ?
C102 C101 C100 P1 -173.7(3) . . . . ?
C102 C101 C100 C105 2.0(5) . . . . ?
C102 C101 C106 C111 80.2(5) . . . . ?
C102 C101 C106 C107 -91.5(5) . . . . ?
C102 C103 C104 C105 1.8(7) . . . . ?
C111 C106 C107 C108 1.0(6) . . . . ?
C111 C106 C107 C112 -178.0(4) . . . . ?
C116 C115 C105 C100 113.5(4) . . . . ?
C116 C115 C105 C104 -66.8(5) . . . . ?
C116 C115 C120 C119 -5.8(6) . . . . ?
C116 C115 C120 C123 173.5(4) . . . . ?
C107 C106 C111 C110 -0.3(6) . . . . ?
C107 C106 C111 C114 -179.0(4) . . . . ?
C119 C118 C117 C116 -2.5(6) . . . . ?
C5 C1 C2 Fe1 60.0(3) . . . . ?
C5 C1 C2 C3 -0.1(5) . . . . ?
C5 C4 C3 Fe1 -57.9(3) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
C120 C115 C105 C100 -69.6(5) . . . . ?
C120 C115 C105 C104 110.1(5) . . . . ?
C120 C115 C116 C117 6.4(6) . . . . ?
C120 C115 C116 C121 -172.2(4) . . . . ?
C120 C119 C118 C117 3.2(6) . . . . ?
C120 C119 C118 C122 -175.3(4) . . . . ?
C7 C6 C10 Fe1 60.3(3) . . . . ?
C7 C6 C10 C9 0.6(4) . . . . ?
C108 C109 C110 C111 -0.7(6) . . . . ?
C110 C109 C108 C107 1.4(6) . . . . ?
C118 C119 C120 C115 1.0(6) . . . . ?
C118 C119 C120 C123 -178.3(4) . . . . ?
C2 C1 C5 Fe1 -60.1(3) . . . . ?
C2 C1 C5 C4 0.3(5) . . . . ?
C114 C111 C110 C109 178.9(4) . . . . ?
C112 C107 C108 C109 177.5(4) . . . . ?
C121 C116 C117 C118 176.4(4) . . . . ?
C122 C118 C117 C116 176.0(4) . . . . ?
C113 C109 C108 C107 -178.8(4) . . . . ?
C113 C109 C110 C111 179.5(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'glass needle'
_olex2_submission_original_sample_id ED116_fcopoter
_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_hw_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1898147'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ED202
_chemical_formula_moiety         'C14 H17 Au Cl Fe O2 P'
_chemical_formula_sum            'C14 H17 Au Cl Fe O2 P'
_chemical_formula_weight         536.51
_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'
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           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                   13.374(3)
_cell_length_b                   12.972(3)
_cell_length_c                   18.223(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90
_cell_volume                     3160.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45868
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.459
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_correction_T_min  0.1065
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5943
_reflns_number_total             6902
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.647
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00089(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.141
_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)+(0.0347P)²+4.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          'glass needle'
_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 Aromatic/amide H refined with riding coordinates:
 C103(H103), C7(H7), C109(H109), C5(H5), C104(H104), C102(H102), C101(H101),
 C8(H8), C2(H2), C106(H106), C107(H107), C10(H10), C3(H3), C108(H108), C9(H9),
 C4(H4)
2.b Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C111(H11D,H11E,H11F), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C112(H11G,H11H,H11I)
;
_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 0.80985(2) 0.25059(2) 0.88273(2) 0.03554(8) Uani 1 1 d . . . . .
Au2 Au 0.94204(2) 0.70064(2) 0.26681(2) 0.03612(8) Uani 1 1 d . . . . .
Fe1 Fe 0.69476(5) 0.33593(5) 0.67068(4) 0.03477(16) Uani 1 1 d . . . . .
Fe2 Fe 0.75799(5) 0.50825(5) 0.38651(4) 0.03413(16) Uani 1 1 d . . . . .
P2 P 0.86641(9) 0.56004(9) 0.22485(7) 0.0323(3) Uani 1 1 d . . . . .
P1 P 0.65958(9) 0.31186(9) 0.85304(7) 0.0330(3) Uani 1 1 d . . . . .
Cl1 Cl 0.96593(10) 0.19291(10) 0.91660(8) 0.0461(3) Uani 1 1 d . . . . .
Cl2 Cl 1.01317(12) 0.84283(11) 0.31985(8) 0.0527(3) Uani 1 1 d . . . . .
O3 O 0.7465(2) 0.5664(3) 0.22887(19) 0.0365(7) Uani 1 1 d . . . . .
O2 O 0.6617(2) 0.4254(2) 0.81777(18) 0.0335(7) Uani 1 1 d . . . . .
O4 O 0.8990(3) 0.4562(3) 0.26826(18) 0.0361(7) Uani 1 1 d . . . . .
O1 O 0.5942(3) 0.2404(2) 0.7981(2) 0.0372(8) Uani 1 1 d . . . . .
C103 C 0.6076(4) 0.5372(4) 0.3958(3) 0.0436(12) Uani 1 1 d . . . . .
H103 H 0.562545 0.503599 0.427325 0.052 Uiso 1 1 calc R . . . .
C100 C 0.7012(4) 0.5773(4) 0.2972(3) 0.0363(11) Uani 1 1 d . . . . .
C6 C 0.7059(4) 0.4410(4) 0.7499(3) 0.0338(10) Uani 1 1 d . . . . .
C7 C 0.6535(4) 0.4843(4) 0.6891(3) 0.0373(11) Uani 1 1 d . . . . .
H7 H 0.587325 0.510891 0.688315 0.045 Uiso 1 1 calc R . . . .
C109 C 0.9098(4) 0.5097(4) 0.4013(3) 0.0377(11) Uani 1 1 d . . . . .
H109 H 0.952886 0.567689 0.398367 0.045 Uiso 1 1 calc R . . . .
C110 C 0.8831(4) 0.5201(4) 0.1310(3) 0.0385(11) Uani 1 1 d . . . . .
C105 C 0.8783(4) 0.4447(4) 0.3425(3) 0.0361(10) Uani 1 1 d . . . . .
C5 C 0.5613(4) 0.2601(4) 0.6651(3) 0.0403(12) Uani 1 1 d . . . . .
H5 H 0.496537 0.289745 0.667213 0.048 Uiso 1 1 calc R . . . .
C104 C 0.6300(4) 0.5057(4) 0.3236(3) 0.0400(11) Uani 1 1 d . . . . .
H104 H 0.602839 0.448090 0.297812 0.048 Uiso 1 1 calc R . . . .
C1 C 0.6217(4) 0.2272(4) 0.7254(3) 0.0369(11) Uani 1 1 d . . . . .
C102 C 0.6639(4) 0.6274(4) 0.4131(3) 0.0421(12) Uani 1 1 d . . . . .
H102 H 0.662966 0.664227 0.458156 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5743(4) 0.3320(4) 0.9274(3) 0.0407(11) Uani 1 1 d . . . . .
C101 C 0.7216(4) 0.6531(4) 0.3517(3) 0.0386(11) Uani 1 1 d . . . . .
H101 H 0.765561 0.710245 0.347825 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7196(4) 0.4804(4) 0.6289(3) 0.0425(12) Uani 1 1 d . . . . .
H8 H 0.704740 0.503506 0.580304 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7126(4) 0.1850(4) 0.6992(3) 0.0427(12) Uani 1 1 d . . . . .
H2 H 0.766037 0.156638 0.728101 0.051 Uiso 1 1 calc R . . . .
C113 C 0.9959(4) 0.5140(4) 0.1190(3) 0.0444(12) Uani 1 1 d . . . . .
H11A H 1.025635 0.582575 0.125263 0.067 Uiso 1 1 calc GR . . . .
H11B H 1.007689 0.488915 0.069262 0.067 Uiso 1 1 calc GR . . . .
H11C H 1.026633 0.466431 0.154886 0.067 Uiso 1 1 calc GR . . . .
C111 C 0.8348(4) 0.6014(5) 0.0805(3) 0.0495(13) Uani 1 1 d . . . . .
H11D H 0.762505 0.602920 0.087747 0.074 Uiso 1 1 calc GR . . . .
H11E H 0.847627 0.584213 0.029252 0.074 Uiso 1 1 calc GR . . . .
H11F H 0.863396 0.669245 0.092152 0.074 Uiso 1 1 calc GR . . . .
C106 C 0.8160(4) 0.3659(4) 0.3691(3) 0.0433(12) Uani 1 1 d . . . . .
H106 H 0.785562 0.312051 0.341041 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4722(4) 0.3672(5) 0.8974(4) 0.0503(14) Uani 1 1 d . . . . .
H13A H 0.479272 0.433039 0.871733 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.426520 0.375697 0.938059 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.445130 0.315319 0.863096 0.075 Uiso 1 1 calc GR . . . .
C107 C 0.8074(4) 0.3826(4) 0.4461(3) 0.0448(12) Uani 1 1 d . . . . .
H107 H 0.769990 0.341628 0.478689 0.054 Uiso 1 1 calc R . . . .
C12 C 0.5652(5) 0.2290(5) 0.9698(4) 0.0553(15) Uani 1 1 d . . . . .
H12A H 0.533592 0.177068 0.937743 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.524374 0.239531 1.012977 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.632032 0.205287 0.985581 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.8031(4) 0.4116(4) 0.7300(3) 0.0398(11) Uani 1 1 d . . . . .
H10 H 0.853326 0.381453 0.761097 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7076(5) 0.1935(4) 0.6219(3) 0.0528(15) Uani 1 1 d . . . . .
H3 H 0.757640 0.171354 0.589449 0.063 Uiso 1 1 calc R . . . .
C14 C 0.6200(5) 0.4137(5) 0.9784(3) 0.0565(15) Uani 1 1 d . . . . .
H14A H 0.688457 0.393673 0.992706 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.579825 0.419740 1.022300 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.621082 0.480185 0.952853 0.085 Uiso 1 1 calc GR . . . .
C108 C 0.8648(4) 0.4716(4) 0.4654(3) 0.0422(12) Uani 1 1 d . . . . .
H108 H 0.871788 0.500458 0.513192 0.051 Uiso 1 1 calc R . . . .
C112 C 0.8351(5) 0.4136(4) 0.1178(3) 0.0491(13) Uani 1 1 d . . . . .
H11G H 0.865306 0.363517 0.152075 0.074 Uiso 1 1 calc GR . . . .
H11H H 0.846396 0.391527 0.067282 0.074 Uiso 1 1 calc GR . . . .
H11I H 0.763035 0.417865 0.125693 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.8110(4) 0.4360(4) 0.6542(3) 0.0453(12) Uani 1 1 d . . . . .
H9 H 0.868018 0.424418 0.625469 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6156(5) 0.2404(4) 0.6008(3) 0.0496(14) Uani 1 1 d . . . . .
H4 H 0.593855 0.256009 0.551957 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Fe1 4.2644(12) . ?
Au1 P1 2.2138(14) . ?
Au1 Cl1 2.2855(14) . ?
Au2 P2 2.2113(13) . ?
Au2 Cl2 2.2778(14) . ?
Fe1 P1 3.3842(16) . ?
Fe1 C6 1.988(5) . ?
Fe1 C7 2.033(5) . ?
Fe1 C5 2.038(5) . ?
Fe1 C1 1.999(5) . ?
Fe1 C8 2.053(5) . ?
Fe1 C2 2.038(5) . ?
Fe1 C10 2.035(5) . ?
Fe1 C3 2.060(6) . ?
Fe1 C9 2.053(6) . ?
Fe1 C4 2.050(6) . ?
Fe2 C103 2.058(5) . ?
Fe2 C100 1.989(5) . ?
Fe2 C109 2.041(5) . ?
Fe2 C105 1.997(5) . ?
Fe2 C104 2.033(5) . ?
Fe2 C102 2.060(5) . ?
Fe2 C101 2.038(5) . ?
Fe2 C106 2.031(5) . ?
Fe2 C107 2.057(5) . ?
Fe2 C108 2.054(5) . ?
P2 O3 1.609(3) . ?
P2 O4 1.616(3) . ?
P2 C110 1.807(5) . ?
P1 O2 1.607(3) . ?
P1 O1 1.605(4) . ?
P1 C11 1.815(5) . ?
O3 C100 1.408(6) . ?
O2 C6 1.400(6) . ?
O4 C105 1.397(6) . ?
O1 C1 1.396(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.418(8) . ?
C103 C102 1.423(8) . ?
C100 C104 1.424(7) . ?
C100 C101 1.418(7) . ?
C6 C7 1.411(7) . ?
C6 C10 1.412(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.429(8) . ?
C109 H109 0.9500 . ?
C109 C105 1.419(7) . ?
C109 C108 1.418(7) . ?
C110 C113 1.533(7) . ?
C110 C111 1.530(7) . ?
C110 C112 1.540(7) . ?
C105 C106 1.413(7) . ?
C5 H5 0.9500 . ?
C5 C1 1.411(7) . ?
C5 C4 1.420(9) . ?
C104 H104 0.9500 . ?
C1 C2 1.428(8) . ?
C102 H102 0.9500 . ?
C102 C101 1.417(8) . ?
C11 C13 1.526(8) . ?
C11 C12 1.551(8) . ?
C11 C14 1.526(8) . ?
C101 H101 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.417(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(8) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C106 H106 0.9500 . ?
C106 C107 1.428(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C107 H107 0.9500 . ?
C107 C108 1.425(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.424(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C108 H108 0.9500 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?

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 Fe1 51.97(4) . . ?
P1 Au1 Cl1 177.65(5) . . ?
Cl1 Au1 Fe1 129.25(5) . . ?
P2 Au2 Cl2 174.83(5) . . ?
P1 Fe1 Au1 31.01(2) . . ?
C6 Fe1 Au1 60.14(14) . . ?
C6 Fe1 P1 50.17(14) . . ?
C6 Fe1 C7 41.1(2) . . ?
C6 Fe1 C5 114.5(2) . . ?
C6 Fe1 C1 98.5(2) . . ?
C6 Fe1 C8 68.6(2) . . ?
C6 Fe1 C2 117.9(2) . . ?
C6 Fe1 C10 41.1(2) . . ?
C6 Fe1 C3 157.4(2) . . ?
C6 Fe1 C9 68.4(2) . . ?
C6 Fe1 C4 153.2(2) . . ?
C7 Fe1 Au1 100.88(15) . . ?
C7 Fe1 P1 83.06(15) . . ?
C7 Fe1 C5 103.0(2) . . ?
C7 Fe1 C8 40.9(2) . . ?
C7 Fe1 C2 153.9(2) . . ?
C7 Fe1 C10 69.4(2) . . ?
C7 Fe1 C3 161.3(2) . . ?
C7 Fe1 C9 68.6(2) . . ?
C7 Fe1 C4 122.5(2) . . ?
C5 Fe1 Au1 102.25(16) . . ?
C5 Fe1 P1 81.82(17) . . ?
C5 Fe1 C8 125.0(2) . . ?
C5 Fe1 C2 69.2(2) . . ?
C5 Fe1 C3 68.2(2) . . ?
C5 Fe1 C9 164.5(2) . . ?
C5 Fe1 C4 40.6(3) . . ?
C1 Fe1 Au1 62.17(15) . . ?
C1 Fe1 P1 50.26(15) . . ?
C1 Fe1 C7 116.5(2) . . ?
C1 Fe1 C5 40.9(2) . . ?
C1 Fe1 C8 156.3(2) . . ?
C1 Fe1 C2 41.4(2) . . ?
C1 Fe1 C10 115.2(2) . . ?
C1 Fe1 C3 68.3(2) . . ?
C1 Fe1 C9 154.4(2) . . ?
C1 Fe1 C4 68.4(2) . . ?
C8 Fe1 Au1 121.01(16) . . ?
C8 Fe1 P1 118.49(16) . . ?
C8 Fe1 C3 130.0(2) . . ?
C8 Fe1 C9 40.4(2) . . ?
C2 Fe1 Au1 58.88(16) . . ?
C2 Fe1 P1 71.32(16) . . ?
C2 Fe1 C8 162.2(2) . . ?
C2 Fe1 C3 40.3(2) . . ?
C2 Fe1 C9 124.1(2) . . ?
C2 Fe1 C4 68.4(2) . . ?
C10 Fe1 Au1 53.89(15) . . ?
C10 Fe1 P1 68.87(15) . . ?
C10 Fe1 C5 150.2(2) . . ?
C10 Fe1 C8 68.7(2) . . ?
C10 Fe1 C2 104.6(2) . . ?
C10 Fe1 C3 126.5(2) . . ?
C10 Fe1 C9 40.8(2) . . ?
C10 Fe1 C4 165.7(2) . . ?
C3 Fe1 Au1 97.23(17) . . ?
C3 Fe1 P1 110.90(18) . . ?
C9 Fe1 Au1 92.37(16) . . ?
C9 Fe1 P1 109.20(17) . . ?
C9 Fe1 C3 115.5(3) . . ?
C4 Fe1 Au1 124.93(17) . . ?
C4 Fe1 P1 118.05(19) . . ?
C4 Fe1 C8 114.0(2) . . ?
C4 Fe1 C3 40.3(2) . . ?
C4 Fe1 C9 132.2(3) . . ?
C103 Fe2 C102 40.4(2) . . ?
C100 Fe2 C103 68.6(2) . . ?
C100 Fe2 C109 117.3(2) . . ?
C100 Fe2 C105 98.7(2) . . ?
C100 Fe2 C104 41.4(2) . . ?
C100 Fe2 C102 68.5(2) . . ?
C100 Fe2 C101 41.2(2) . . ?
C100 Fe2 C106 114.8(2) . . ?
C100 Fe2 C107 153.9(2) . . ?
C100 Fe2 C108 156.7(2) . . ?
C109 Fe2 C103 163.5(2) . . ?
C109 Fe2 C102 125.1(2) . . ?
C109 Fe2 C107 68.5(2) . . ?
C109 Fe2 C108 40.5(2) . . ?
C105 Fe2 C103 155.4(2) . . ?
C105 Fe2 C109 41.1(2) . . ?
C105 Fe2 C104 116.2(2) . . ?
C105 Fe2 C102 155.4(2) . . ?
C105 Fe2 C101 116.4(2) . . ?
C105 Fe2 C106 41.1(2) . . ?
C105 Fe2 C107 68.6(2) . . ?
C105 Fe2 C108 68.5(2) . . ?
C104 Fe2 C103 40.6(2) . . ?
C104 Fe2 C109 153.3(2) . . ?
C104 Fe2 C102 68.6(2) . . ?
C104 Fe2 C101 69.5(2) . . ?
C104 Fe2 C107 122.5(2) . . ?
C104 Fe2 C108 161.6(2) . . ?
C101 Fe2 C103 68.4(2) . . ?
C101 Fe2 C109 105.1(2) . . ?
C101 Fe2 C102 40.4(2) . . ?
C101 Fe2 C107 164.8(2) . . ?
C101 Fe2 C108 125.9(2) . . ?
C106 Fe2 C103 123.8(2) . . ?
C106 Fe2 C109 69.3(2) . . ?
C106 Fe2 C104 102.5(2) . . ?
C106 Fe2 C102 163.2(2) . . ?
C106 Fe2 C101 151.5(2) . . ?
C106 Fe2 C107 40.9(2) . . ?
C106 Fe2 C108 68.8(2) . . ?
C107 Fe2 C103 113.6(2) . . ?
C107 Fe2 C102 131.3(2) . . ?
C108 Fe2 C103 130.3(2) . . ?
C108 Fe2 C102 115.3(2) . . ?
C108 Fe2 C107 40.6(2) . . ?
O3 P2 Au2 112.86(14) . . ?
O3 P2 O4 105.98(19) . . ?
O3 P2 C110 102.0(2) . . ?
O4 P2 Au2 113.84(14) . . ?
O4 P2 C110 100.7(2) . . ?
C110 P2 Au2 119.73(18) . . ?
Au1 P1 Fe1 97.02(5) . . ?
O2 P1 Au1 113.59(14) . . ?
O2 P1 Fe1 61.19(12) . . ?
O2 P1 C11 100.7(2) . . ?
O1 P1 Au1 114.81(14) . . ?
O1 P1 Fe1 61.95(14) . . ?
O1 P1 O2 107.19(18) . . ?
O1 P1 C11 101.9(2) . . ?
C11 P1 Au1 117.07(18) . . ?
C11 P1 Fe1 145.87(18) . . ?
C100 O3 P2 120.0(3) . . ?
C6 O2 P1 119.9(3) . . ?
C105 O4 P2 120.3(3) . . ?
C1 O1 P1 120.6(3) . . ?
Fe2 C103 H103 127.2 . . ?
C104 C103 Fe2 68.8(3) . . ?
C104 C103 H103 125.7 . . ?
C104 C103 C102 108.5(5) . . ?
C102 C103 Fe2 69.9(3) . . ?
C102 C103 H103 125.7 . . ?
O3 C100 Fe2 121.0(3) . . ?
O3 C100 C104 122.8(5) . . ?
O3 C100 C101 127.7(4) . . ?
C104 C100 Fe2 70.9(3) . . ?
C101 C100 Fe2 71.2(3) . . ?
C101 C100 C104 109.4(5) . . ?
O2 C6 Fe1 121.2(3) . . ?
O2 C6 C7 122.6(4) . . ?
O2 C6 C10 127.0(4) . . ?
C7 C6 Fe1 71.2(3) . . ?
C7 C6 C10 110.2(4) . . ?
C10 C6 Fe1 71.2(3) . . ?
Fe1 C7 H7 126.8 . . ?
C6 C7 Fe1 67.8(3) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(4) . . ?
C8 C7 Fe1 70.3(3) . . ?
C8 C7 H7 126.7 . . ?
Fe2 C109 H109 127.0 . . ?
C105 C109 Fe2 67.8(3) . . ?
C105 C109 H109 126.5 . . ?
C108 C109 Fe2 70.2(3) . . ?
C108 C109 H109 126.5 . . ?
C108 C109 C105 106.9(5) . . ?
C113 C110 P2 107.3(4) . . ?
C113 C110 C112 109.8(4) . . ?
C111 C110 P2 108.1(4) . . ?
C111 C110 C113 110.5(5) . . ?
C111 C110 C112 111.0(4) . . ?
C112 C110 P2 110.0(4) . . ?
O4 C105 Fe2 122.0(3) . . ?
O4 C105 C109 127.3(5) . . ?
O4 C105 C106 123.0(5) . . ?
C109 C105 Fe2 71.1(3) . . ?
C106 C105 Fe2 70.8(3) . . ?
C106 C105 C109 109.7(5) . . ?
Fe1 C5 H5 126.9 . . ?
C1 C5 Fe1 68.1(3) . . ?
C1 C5 H5 126.4 . . ?
C1 C5 C4 107.1(5) . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 126.4 . . ?
Fe2 C104 H104 126.6 . . ?
C103 C104 Fe2 70.7(3) . . ?
C103 C104 C100 106.7(5) . . ?
C103 C104 H104 126.7 . . ?
C100 C104 Fe2 67.6(3) . . ?
C100 C104 H104 126.7 . . ?
O1 C1 Fe1 122.3(3) . . ?
O1 C1 C5 122.8(5) . . ?
O1 C1 C2 128.0(5) . . ?
C5 C1 Fe1 71.0(3) . . ?
C5 C1 C2 109.2(5) . . ?
C2 C1 Fe1 70.8(3) . . ?
Fe2 C102 H102 127.1 . . ?
C103 C102 Fe2 69.7(3) . . ?
C103 C102 H102 125.8 . . ?
C101 C102 Fe2 68.9(3) . . ?
C101 C102 C103 108.4(5) . . ?
C101 C102 H102 125.8 . . ?
C13 C11 P1 110.6(4) . . ?
C13 C11 C12 110.8(5) . . ?
C13 C11 C14 110.5(5) . . ?
C12 C11 P1 107.9(4) . . ?
C14 C11 P1 107.8(4) . . ?
C14 C11 C12 109.3(5) . . ?
Fe2 C101 H101 126.9 . . ?
C100 C101 Fe2 67.6(3) . . ?
C100 C101 H101 126.5 . . ?
C102 C101 Fe2 70.6(3) . . ?
C102 C101 C100 107.0(5) . . ?
C102 C101 H101 126.5 . . ?
Fe1 C8 H8 127.0 . . ?
C7 C8 Fe1 68.8(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C2 H2 126.4 . . ?
C1 C2 Fe1 67.8(3) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 Fe1 70.7(3) . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C110 C113 H11A 109.5 . . ?
C110 C113 H11B 109.5 . . ?
C110 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Fe2 C106 H106 126.4 . . ?
C105 C106 Fe2 68.2(3) . . ?
C105 C106 H106 126.5 . . ?
C105 C106 C107 107.0(5) . . ?
C107 C106 Fe2 70.5(3) . . ?
C107 C106 H106 126.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Fe2 C107 H107 127.3 . . ?
C106 C107 Fe2 68.6(3) . . ?
C106 C107 H107 126.0 . . ?
C108 C107 Fe2 69.6(3) . . ?
C108 C107 C106 107.9(5) . . ?
C108 C107 H107 126.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Fe1 C10 H10 126.8 . . ?
C6 C10 Fe1 67.7(3) . . ?
C6 C10 H10 126.8 . . ?
C6 C10 C9 106.5(4) . . ?
C9 C10 Fe1 70.3(3) . . ?
C9 C10 H10 126.8 . . ?
Fe1 C3 H3 127.5 . . ?
C2 C3 Fe1 69.0(3) . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.7(6) . . ?
C4 C3 Fe1 69.5(3) . . ?
C4 C3 H3 125.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Fe2 C108 H108 126.7 . . ?
C109 C108 Fe2 69.3(3) . . ?
C109 C108 C107 108.5(5) . . ?
C109 C108 H108 125.7 . . ?
C107 C108 Fe2 69.8(3) . . ?
C107 C108 H108 125.7 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
Fe1 C9 H9 127.2 . . ?
C8 C9 Fe1 69.8(3) . . ?
C8 C9 C10 108.6(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 68.9(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C4 H4 126.3 . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 Fe1 70.2(3) . . ?
C3 C4 C5 108.3(5) . . ?
C3 C4 H4 125.9 . . ?

_olex2_exptl_crystal_mounting_method 'glass needle'
_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_hw_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1898145'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Au Cl Fe O2 P'
_chemical_formula_sum            'C34 H33 Au Cl Fe O2 P'
_chemical_formula_weight         792.84
_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'
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           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                   8.0090(16)
_cell_length_b                   25.366(5)
_cell_length_c                   14.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                90
_cell_volume                     2936.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34700
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      1.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.622
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5996
_reflns_number_total             6745
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.055
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00375(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.087
_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)+(0.0394P)²+2.5857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0769
_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 Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C5(H5), C110(H110), C108(H108), C104(H104), C3(H3),
 C117(H117), C2(H2), C119(H119), C4(H4), C9(H9), C103(H103), C102(H102)
2.b Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C121(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C122(H12G,H12H,H12I)
;
_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 0.69488(2) 0.65860(2) 0.80147(2) 0.02956(7) Uani 1 1 d . . . . .
Fe1 Fe 0.42912(6) 0.76434(2) 0.60477(3) 0.02910(11) Uani 1 1 d . . . . .
P1 P 0.46146(10) 0.64103(3) 0.69592(5) 0.02526(16) Uani 1 1 d . . . . .
Cl1 Cl 0.94221(12) 0.68029(4) 0.90252(7) 0.0488(2) Uani 1 1 d . . . . .
O1 O 0.4910(3) 0.64897(9) 0.59228(16) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.2971(3) 0.67616(10) 0.70294(14) 0.0293(5) Uani 1 1 d . . . . .
C105 C 0.4322(4) 0.53867(13) 0.7576(2) 0.0289(6) Uani 1 1 d . . . . .
C106 C 0.1698(4) 0.59337(13) 0.5273(2) 0.0293(7) Uani 1 1 d . . . . .
C6 C 0.3014(4) 0.73087(14) 0.6913(2) 0.0296(7) Uani 1 1 d . . . . .
C111 C 0.0207(4) 0.61972(15) 0.5344(2) 0.0333(7) Uani 1 1 d . . . . .
C1 C 0.5237(4) 0.69917(13) 0.5611(2) 0.0297(7) Uani 1 1 d . . . . .
C115 C 0.5499(4) 0.55211(13) 0.8488(2) 0.0279(6) Uani 1 1 d . . . . .
C100 C 0.3747(4) 0.57467(13) 0.6858(2) 0.0274(6) Uani 1 1 d . . . . .
C7 C 0.1838(5) 0.75804(15) 0.6200(3) 0.0376(8) Uani 1 1 d . . . . .
H7 H 0.090181 0.742994 0.577339 0.045 Uiso 1 1 calc R . . . .
C107 C 0.2269(4) 0.59432(14) 0.4440(2) 0.0321(7) Uani 1 1 d . . . . .
C8 C 0.2337(5) 0.81167(16) 0.6254(3) 0.0436(9) Uani 1 1 d . . . . .
H8 H 0.179082 0.839114 0.586261 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4210(5) 0.76737(14) 0.7415(2) 0.0343(7) Uani 1 1 d . . . . .
H10 H 0.511028 0.759759 0.793161 0.041 Uiso 1 1 calc R . . . .
C116 C 0.4819(5) 0.57131(14) 0.9215(2) 0.0330(7) Uani 1 1 d . . . . .
C5 C 0.4165(5) 0.72432(14) 0.4846(2) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.316730 0.709964 0.445823 0.044 Uiso 1 1 calc R . . . .
C110 C -0.0630(5) 0.65030(14) 0.4600(3) 0.0367(8) Uani 1 1 d . . . . .
H110 H -0.162005 0.669565 0.465580 0.044 Uiso 1 1 calc R . . . .
C108 C 0.1369(5) 0.62456(15) 0.3711(2) 0.0360(7) Uani 1 1 d . . . . .
H108 H 0.174968 0.625363 0.314585 0.043 Uiso 1 1 calc R . . . .
C104 C 0.3774(5) 0.48673(14) 0.7479(3) 0.0365(8) Uani 1 1 d . . . . .
H104 H 0.415503 0.462616 0.797092 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6372(5) 0.78051(15) 0.5474(2) 0.0388(8) Uani 1 1 d . . . . .
H3 H 0.709229 0.810659 0.557464 0.047 Uiso 1 1 calc R . . . .
C117 C 0.5929(5) 0.58059(15) 1.0060(2) 0.0396(8) Uani 1 1 d . . . . .
H117 H 0.548204 0.594460 1.055491 0.048 Uiso 1 1 calc R . . . .
C2 C 0.6627(5) 0.73352(14) 0.6002(3) 0.0358(7) Uani 1 1 d . . . . .
H2 H 0.753910 0.726200 0.651326 0.043 Uiso 1 1 calc R . . . .
C109 C -0.0057(5) 0.65340(13) 0.3781(3) 0.0361(8) Uani 1 1 d . . . . .
C119 C 0.8294(5) 0.54893(15) 0.9484(3) 0.0404(8) Uani 1 1 d . . . . .
H119 H 0.947397 0.540282 0.958183 0.049 Uiso 1 1 calc R . . . .
C4 C 0.4870(6) 0.77528(15) 0.4771(2) 0.0427(9) Uani 1 1 d . . . . .
H4 H 0.441139 0.801328 0.432481 0.051 Uiso 1 1 calc R . . . .
C120 C 0.7237(4) 0.53986(14) 0.8622(2) 0.0330(7) Uani 1 1 d . . . . .
C101 C 0.2567(4) 0.55784(13) 0.6051(2) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.3796(6) 0.81766(15) 0.6994(3) 0.0408(8) Uani 1 1 d . . . . .
H9 H 0.439075 0.849667 0.717554 0.049 Uiso 1 1 calc R . . . .
C118 C 0.7665(5) 0.57033(15) 1.0206(3) 0.0407(9) Uani 1 1 d . . . . .
C103 C 0.2685(5) 0.46935(15) 0.6679(3) 0.0388(8) Uani 1 1 d . . . . .
H103 H 0.234559 0.433428 0.661349 0.047 Uiso 1 1 calc R . . . .
C114 C -0.0526(5) 0.6158(2) 0.6196(3) 0.0472(10) Uani 1 1 d . . . . .
H11A H -0.039775 0.579685 0.643434 0.071 Uiso 1 1 calc GR . . . .
H11B H -0.174126 0.625213 0.603959 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.008492 0.640104 0.666930 0.071 Uiso 1 1 calc GR . . . .
C102 C 0.2095(5) 0.50520(15) 0.5974(3) 0.0370(8) Uani 1 1 d . . . . .
H102 H 0.134745 0.493323 0.542390 0.044 Uiso 1 1 calc R . . . .
C112 C 0.3842(5) 0.56508(18) 0.4330(3) 0.0467(10) Uani 1 1 d . . . . .
H11D H 0.481964 0.576512 0.480944 0.070 Uiso 1 1 calc GR . . . .
H11E H 0.406960 0.572500 0.371817 0.070 Uiso 1 1 calc GR . . . .
H11F H 0.366412 0.527136 0.439088 0.070 Uiso 1 1 calc GR . . . .
C113 C -0.0999(6) 0.68706(18) 0.2988(3) 0.0529(11) Uani 1 1 d . . . . .
H11G H -0.206819 0.669596 0.269041 0.079 Uiso 1 1 calc GR . . . .
H11H H -0.028207 0.691853 0.253453 0.079 Uiso 1 1 calc GR . . . .
H11I H -0.125525 0.721522 0.322442 0.079 Uiso 1 1 calc GR . . . .
C121 C 0.2932(5) 0.58215(18) 0.9093(3) 0.0477(10) Uani 1 1 d . . . . .
H12A H 0.255562 0.605700 0.856333 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.271645 0.598900 0.965358 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.229708 0.548903 0.898349 0.072 Uiso 1 1 calc GR . . . .
C123 C 0.7982(5) 0.51876(18) 0.7838(3) 0.0469(9) Uani 1 1 d . . . . .
H12D H 0.770692 0.481216 0.774791 0.070 Uiso 1 1 calc GR . . . .
H12E H 0.922671 0.523308 0.798898 0.070 Uiso 1 1 calc GR . . . .
H12F H 0.749562 0.538075 0.726824 0.070 Uiso 1 1 calc GR . . . .
C122 C 0.8863(7) 0.58225(19) 1.1112(3) 0.0591(13) Uani 1 1 d . . . . .
H12G H 0.860578 0.617280 1.132641 0.089 Uiso 1 1 calc GR . . . .
H12H H 1.004447 0.581499 1.103077 0.089 Uiso 1 1 calc GR . . . .
H12I H 0.871903 0.555755 1.157135 0.089 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 4.1860(10) . ?
Au1 P1 2.2072(11) . ?
Au1 Cl1 2.2765(12) . ?
Fe1 P1 3.3940(11) . ?
Fe1 C6 1.993(3) . ?
Fe1 C1 1.984(3) . ?
Fe1 C7 2.032(4) . ?
Fe1 C8 2.047(4) . ?
Fe1 C10 2.041(3) . ?
Fe1 C5 2.031(3) . ?
Fe1 C3 2.069(4) . ?
Fe1 C2 2.042(4) . ?
Fe1 C4 2.060(4) . ?
Fe1 C9 2.047(4) . ?
P1 O1 1.615(2) . ?
P1 O2 1.611(2) . ?
P1 C100 1.815(3) . ?
O1 C1 1.398(4) . ?
O2 C6 1.400(4) . ?
C105 C115 1.508(4) . ?
C105 C100 1.402(4) . ?
C105 C104 1.386(5) . ?
C106 C111 1.392(5) . ?
C106 C107 1.406(5) . ?
C106 C101 1.508(4) . ?
C6 C7 1.430(5) . ?
C6 C10 1.421(5) . ?
C111 C110 1.394(5) . ?
C111 C114 1.506(5) . ?
C1 C5 1.416(5) . ?
C1 C2 1.434(5) . ?
C115 C116 1.395(5) . ?
C115 C120 1.398(5) . ?
C100 C101 1.419(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(6) . ?
C107 C108 1.392(5) . ?
C107 C112 1.500(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.427(5) . ?
C116 C117 1.389(5) . ?
C116 C121 1.508(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.425(5) . ?
C110 H110 0.9500 . ?
C110 C109 1.389(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.379(5) . ?
C104 H104 0.9500 . ?
C104 C103 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.416(5) . ?
C3 C4 1.416(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.384(6) . ?
C2 H2 0.9500 . ?
C109 C113 1.514(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.391(5) . ?
C119 C118 1.386(6) . ?
C4 H4 0.9500 . ?
C120 C123 1.513(5) . ?
C101 C102 1.386(5) . ?
C9 H9 0.9500 . ?
C118 C122 1.502(5) . ?
C103 H103 0.9500 . ?
C103 C102 1.388(5) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C102 H102 0.9500 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 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
P1 Au1 Fe1 53.95(3) . . ?
P1 Au1 Cl1 175.86(4) . . ?
Cl1 Au1 Fe1 122.78(3) . . ?
P1 Fe1 Au1 31.720(15) . . ?
C6 Fe1 Au1 62.27(9) . . ?
C6 Fe1 P1 50.04(10) . . ?
C6 Fe1 C7 41.60(14) . . ?
C6 Fe1 C8 68.82(15) . . ?
C6 Fe1 C10 41.24(14) . . ?
C6 Fe1 C5 114.47(15) . . ?
C6 Fe1 C3 156.80(15) . . ?
C6 Fe1 C2 117.35(14) . . ?
C6 Fe1 C4 153.56(15) . . ?
C6 Fe1 C9 68.87(15) . . ?
C1 Fe1 Au1 61.32(9) . . ?
C1 Fe1 P1 50.19(9) . . ?
C1 Fe1 C6 98.00(14) . . ?
C1 Fe1 C7 114.65(15) . . ?
C1 Fe1 C8 153.54(17) . . ?
C1 Fe1 C10 116.78(14) . . ?
C1 Fe1 C5 41.29(14) . . ?
C1 Fe1 C3 68.49(14) . . ?
C1 Fe1 C2 41.69(14) . . ?
C1 Fe1 C4 68.65(14) . . ?
C1 Fe1 C9 156.59(15) . . ?
C7 Fe1 Au1 103.34(11) . . ?
C7 Fe1 P1 82.87(11) . . ?
C7 Fe1 C8 40.59(16) . . ?
C7 Fe1 C10 69.74(15) . . ?
C7 Fe1 C3 160.99(15) . . ?
C7 Fe1 C2 152.67(15) . . ?
C7 Fe1 C4 121.85(17) . . ?
C7 Fe1 C9 68.95(17) . . ?
C8 Fe1 Au1 124.20(11) . . ?
C8 Fe1 P1 118.43(12) . . ?
C8 Fe1 C3 130.91(16) . . ?
C8 Fe1 C4 112.90(17) . . ?
C10 Fe1 Au1 56.95(10) . . ?
C10 Fe1 P1 69.91(10) . . ?
C10 Fe1 C8 68.93(16) . . ?
C10 Fe1 C3 126.95(15) . . ?
C10 Fe1 C2 105.87(15) . . ?
C10 Fe1 C4 165.19(16) . . ?
C10 Fe1 C9 40.87(14) . . ?
C5 Fe1 Au1 102.14(11) . . ?
C5 Fe1 P1 82.67(10) . . ?
C5 Fe1 C7 101.06(16) . . ?
C5 Fe1 C8 121.93(17) . . ?
C5 Fe1 C10 151.77(15) . . ?
C5 Fe1 C3 68.38(15) . . ?
C5 Fe1 C2 69.63(15) . . ?
C5 Fe1 C4 40.76(15) . . ?
C5 Fe1 C9 161.66(16) . . ?
C3 Fe1 Au1 94.53(11) . . ?
C3 Fe1 P1 110.30(11) . . ?
C2 Fe1 Au1 56.38(11) . . ?
C2 Fe1 P1 70.66(10) . . ?
C2 Fe1 C8 164.77(16) . . ?
C2 Fe1 C3 40.27(15) . . ?
C2 Fe1 C4 68.36(17) . . ?
C2 Fe1 C9 126.17(16) . . ?
C4 Fe1 Au1 122.89(12) . . ?
C4 Fe1 P1 118.42(11) . . ?
C4 Fe1 C3 40.12(16) . . ?
C9 Fe1 Au1 95.28(11) . . ?
C9 Fe1 P1 110.26(11) . . ?
C9 Fe1 C8 40.78(17) . . ?
C9 Fe1 C3 116.27(16) . . ?
C9 Fe1 C4 130.87(15) . . ?
Au1 P1 Fe1 94.33(3) . . ?
O1 P1 Au1 111.81(10) . . ?
O1 P1 Fe1 61.42(9) . . ?
O1 P1 C100 99.76(14) . . ?
O2 P1 Au1 114.92(9) . . ?
O2 P1 Fe1 61.50(9) . . ?
O2 P1 O1 106.38(12) . . ?
O2 P1 C100 102.39(14) . . ?
C100 P1 Au1 119.76(11) . . ?
C100 P1 Fe1 145.79(11) . . ?
C1 O1 P1 120.2(2) . . ?
C6 O2 P1 119.9(2) . . ?
C100 C105 C115 124.8(3) . . ?
C104 C105 C115 115.5(3) . . ?
C104 C105 C100 119.7(3) . . ?
C111 C106 C107 120.3(3) . . ?
C111 C106 C101 119.4(3) . . ?
C107 C106 C101 119.7(3) . . ?
O2 C6 Fe1 122.1(2) . . ?
O2 C6 C7 122.6(3) . . ?
O2 C6 C10 127.8(3) . . ?
C7 C6 Fe1 70.7(2) . . ?
C10 C6 Fe1 71.2(2) . . ?
C10 C6 C7 109.5(3) . . ?
C106 C111 C110 118.8(3) . . ?
C106 C111 C114 121.8(3) . . ?
C110 C111 C114 119.3(3) . . ?
O1 C1 Fe1 122.7(2) . . ?
O1 C1 C5 123.4(3) . . ?
O1 C1 C2 127.2(3) . . ?
C5 C1 Fe1 71.2(2) . . ?
C5 C1 C2 109.4(3) . . ?
C2 C1 Fe1 71.3(2) . . ?
C116 C115 C105 119.7(3) . . ?
C116 C115 C120 120.7(3) . . ?
C120 C115 C105 119.2(3) . . ?
C105 C100 P1 119.0(2) . . ?
C105 C100 C101 119.5(3) . . ?
C101 C100 P1 121.5(2) . . ?
Fe1 C7 H7 126.9 . . ?
C6 C7 Fe1 67.7(2) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 Fe1 70.3(2) . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 H7 126.6 . . ?
C106 C107 C112 121.8(3) . . ?
C108 C107 C106 118.5(3) . . ?
C108 C107 C112 119.7(3) . . ?
Fe1 C8 H8 127.2 . . ?
C7 C8 Fe1 69.1(2) . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.7(3) . . ?
C9 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C10 H10 127.5 . . ?
C6 C10 Fe1 67.57(18) . . ?
C6 C10 H10 126.7 . . ?
C6 C10 C9 106.7(3) . . ?
C9 C10 Fe1 69.8(2) . . ?
C9 C10 H10 126.7 . . ?
C115 C116 C121 121.3(3) . . ?
C117 C116 C115 118.2(3) . . ?
C117 C116 C121 120.4(3) . . ?
Fe1 C5 H5 126.7 . . ?
C1 C5 Fe1 67.56(18) . . ?
C1 C5 H5 126.6 . . ?
C1 C5 C4 106.8(3) . . ?
C4 C5 Fe1 70.7(2) . . ?
C4 C5 H5 126.6 . . ?
C111 C110 H110 119.1 . . ?
C109 C110 C111 121.9(3) . . ?
C109 C110 H110 119.1 . . ?
C107 C108 H108 118.9 . . ?
C109 C108 C107 122.2(3) . . ?
C109 C108 H108 118.9 . . ?
C105 C104 H104 119.3 . . ?
C103 C104 C105 121.3(3) . . ?
C103 C104 H104 119.3 . . ?
Fe1 C3 H3 127.6 . . ?
C2 C3 Fe1 68.8(2) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 109.0(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C4 C3 H3 125.5 . . ?
C116 C117 H117 118.9 . . ?
C118 C117 C116 122.3(4) . . ?
C118 C117 H117 118.9 . . ?
Fe1 C2 H2 126.9 . . ?
C1 C2 Fe1 67.0(2) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 Fe1 70.9(2) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
C110 C109 C113 120.4(4) . . ?
C108 C109 C110 118.1(3) . . ?
C108 C109 C113 121.5(4) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
C118 C119 C120 121.4(3) . . ?
Fe1 C4 H4 127.0 . . ?
C5 C4 Fe1 68.52(19) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Fe1 70.3(2) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 H4 125.8 . . ?
C115 C120 C123 121.0(3) . . ?
C119 C120 C115 118.9(3) . . ?
C119 C120 C123 120.0(3) . . ?
C100 C101 C106 125.2(3) . . ?
C102 C101 C106 116.2(3) . . ?
C102 C101 C100 118.6(3) . . ?
Fe1 C9 H9 126.8 . . ?
C8 C9 Fe1 69.6(2) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 69.3(2) . . ?
C10 C9 H9 125.8 . . ?
C117 C118 C119 118.3(3) . . ?
C117 C118 C122 121.8(4) . . ?
C119 C118 C122 119.9(4) . . ?
C104 C103 H103 120.5 . . ?
C104 C103 C102 118.9(3) . . ?
C102 C103 H103 120.5 . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C101 C102 C103 121.8(3) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C107 C112 H11D 109.5 . . ?
C107 C112 H11E 109.5 . . ?
C107 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C113 H11G 109.5 . . ?
C109 C113 H11H 109.5 . . ?
C109 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C116 C121 H12A 109.5 . . ?
C116 C121 H12B 109.5 . . ?
C116 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C123 H12D 109.5 . . ?
C120 C123 H12E 109.5 . . ?
C120 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C118 C122 H12G 109.5 . . ?
C118 C122 H12H 109.5 . . ?
C118 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'glass needle'
_olex2_submission_original_sample_id ED160
_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_ed_a
_database_code_depnum_ccdc_archive 'CCDC 1898146'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 Au Cl Fe O2 P'
_chemical_formula_sum            'C16 H13 Au Cl Fe O2 P'
_chemical_formula_weight         556.50
_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'
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      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                   7.3360(15)
_cell_length_b                   9.0530(18)
_cell_length_c                   14.901(3)
_cell_angle_alpha                98.89(3)
_cell_angle_beta                 95.82(3)
_cell_angle_gamma                106.42(3)
_cell_volume                     926.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23981
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.920
_exptl_absorpt_correction_T_max  0.4338
_exptl_absorpt_correction_T_min  0.0994
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4244
_reflns_number_total             4590
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.899
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0102(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.044
_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)+(0.0386P)²+0.7315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C12(H12), C9(H9), C16(H16), C5(H5), C2(H2), C8(H8), C3(H3),
 C15(H15), C4(H4), C14(H14), C13(H13)
;
_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 0.53722(2) 0.31841(2) 0.31863(2) 0.03988(7) Uani 1 1 d . . . . .
Fe1 Fe 0.18017(6) 0.51744(5) 0.16753(3) 0.03294(10) Uani 1 1 d . . . . .
P1 P 0.52695(12) 0.56186(10) 0.34595(6) 0.03510(17) Uani 1 1 d . . . . .
Cl1 Cl 0.55576(16) 0.06892(12) 0.28907(8) 0.0562(2) Uani 1 1 d . . . . .
O2 O 0.5818(3) 0.6558(3) 0.26406(15) 0.0349(4) Uani 1 1 d . . . . .
O1 O 0.3252(3) 0.5853(3) 0.36887(15) 0.0411(5) Uani 1 1 d . . . . .
C11 C 0.6905(5) 0.6903(4) 0.4419(2) 0.0410(7) Uani 1 1 d . . . . .
C10 C 0.3773(5) 0.7020(4) 0.1355(2) 0.0377(6) Uani 1 1 d . . . . .
H10 H 0.394941 0.810042 0.157605 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4032(4) 0.4501(4) 0.1227(2) 0.0360(6) Uani 1 1 d . . . . .
H7 H 0.441847 0.362532 0.134903 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4644(4) 0.6039(4) 0.1777(2) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.1625(5) 0.5265(5) 0.3007(2) 0.0412(7) Uani 1 1 d . . . . .
C12 C 0.6565(6) 0.8233(5) 0.4862(3) 0.0515(9) Uani 1 1 d . . . . .
H12 H 0.542428 0.847199 0.466985 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2580(5) 0.6070(4) 0.0535(2) 0.0400(7) Uani 1 1 d . . . . .
H9 H 0.181088 0.641048 0.010860 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8567(5) 0.6547(5) 0.4700(3) 0.0477(8) Uani 1 1 d . . . . .
H16 H 0.878066 0.561646 0.440286 0.057 Uiso 1 1 calc R . . . .
C5 C 0.0629(5) 0.6249(5) 0.2651(3) 0.0478(8) Uani 1 1 d . . . . .
H5 H 0.090391 0.735011 0.284447 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0771(5) 0.3701(5) 0.2538(3) 0.0468(8) Uani 1 1 d . . . . .
H2 H 0.114826 0.281460 0.264489 0.056 Uiso 1 1 calc R . . . .
C8 C 0.2734(5) 0.4531(4) 0.0461(2) 0.0397(7) Uani 1 1 d . . . . .
H8 H 0.207724 0.366543 -0.001943 0.048 Uiso 1 1 calc R . . . .
C3 C -0.0759(5) 0.3706(5) 0.1877(3) 0.0518(9) Uani 1 1 d . . . . .
H3 H -0.158407 0.281587 0.145432 0.062 Uiso 1 1 calc R . . . .
C15 C 0.9919(6) 0.7557(6) 0.5417(3) 0.0591(10) Uani 1 1 d . . . . .
H15 H 1.108003 0.734004 0.559904 0.071 Uiso 1 1 calc R . . . .
C4 C -0.0848(5) 0.5250(6) 0.1954(3) 0.0550(10) Uani 1 1 d . . . . .
H4 H -0.175730 0.557151 0.159377 0.066 Uiso 1 1 calc R . . . .
C14 C 0.9564(7) 0.8882(6) 0.5864(3) 0.0599(11) Uani 1 1 d . . . . .
H14 H 1.047203 0.956437 0.636221 0.072 Uiso 1 1 calc R . . . .
C13 C 0.7895(7) 0.9213(6) 0.5588(3) 0.0596(11) Uani 1 1 d . . . . .
H13 H 0.765891 1.012317 0.589937 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Fe1 4.2314(12) . ?
Au1 P1 2.2027(10) . ?
Au1 Cl1 2.2786(11) . ?
Fe1 C10 2.032(3) . ?
Fe1 C7 2.039(3) . ?
Fe1 C6 1.990(3) . ?
Fe1 C1 1.992(3) . ?
Fe1 C9 2.057(3) . ?
Fe1 C5 2.023(4) . ?
Fe1 C2 2.040(4) . ?
Fe1 C8 2.056(3) . ?
Fe1 C3 2.053(4) . ?
Fe1 C4 2.046(4) . ?
P1 O2 1.613(2) . ?
P1 O1 1.615(2) . ?
P1 C11 1.785(4) . ?
O2 C6 1.407(4) . ?
O1 C1 1.403(4) . ?
C11 C12 1.380(6) . ?
C11 C16 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C6 1.415(5) . ?
C10 C9 1.426(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.425(5) . ?
C7 C8 1.419(5) . ?
C1 C5 1.430(5) . ?
C1 C2 1.410(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.417(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(6) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.406(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(7) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.379(7) . ?
C13 H13 0.9500 . ?

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 Fe1 52.55(3) . . ?
P1 Au1 Cl1 178.44(3) . . ?
Cl1 Au1 Fe1 127.92(4) . . ?
C10 Fe1 Au1 101.50(10) . . ?
C10 Fe1 C7 69.55(14) . . ?
C10 Fe1 C9 40.81(14) . . ?
C10 Fe1 C2 152.83(15) . . ?
C10 Fe1 C8 68.73(15) . . ?
C10 Fe1 C3 161.74(17) . . ?
C10 Fe1 C4 122.96(18) . . ?
C7 Fe1 Au1 54.61(10) . . ?
C7 Fe1 C9 68.42(14) . . ?
C7 Fe1 C2 105.02(16) . . ?
C7 Fe1 C8 40.55(13) . . ?
C7 Fe1 C3 125.99(17) . . ?
C7 Fe1 C4 164.60(18) . . ?
C6 Fe1 Au1 60.64(9) . . ?
C6 Fe1 C10 41.19(13) . . ?
C6 Fe1 C7 41.40(13) . . ?
C6 Fe1 C1 98.49(13) . . ?
C6 Fe1 C9 68.50(13) . . ?
C6 Fe1 C5 114.81(15) . . ?
C6 Fe1 C2 117.23(14) . . ?
C6 Fe1 C8 68.60(13) . . ?
C6 Fe1 C3 156.74(16) . . ?
C6 Fe1 C4 153.94(17) . . ?
C1 Fe1 Au1 62.58(10) . . ?
C1 Fe1 C10 115.97(15) . . ?
C1 Fe1 C7 116.15(14) . . ?
C1 Fe1 C9 155.45(15) . . ?
C1 Fe1 C5 41.72(15) . . ?
C1 Fe1 C2 40.92(16) . . ?
C1 Fe1 C8 155.31(15) . . ?
C1 Fe1 C3 68.30(16) . . ?
C1 Fe1 C4 68.44(15) . . ?
C9 Fe1 Au1 121.41(10) . . ?
C5 Fe1 Au1 103.61(11) . . ?
C5 Fe1 C10 102.11(17) . . ?
C5 Fe1 C7 151.77(14) . . ?
C5 Fe1 C9 123.44(16) . . ?
C5 Fe1 C2 69.63(17) . . ?
C5 Fe1 C8 162.67(16) . . ?
C5 Fe1 C3 68.68(18) . . ?
C5 Fe1 C4 40.68(17) . . ?
C2 Fe1 Au1 58.00(11) . . ?
C2 Fe1 C9 163.59(16) . . ?
C2 Fe1 C8 125.20(16) . . ?
C2 Fe1 C3 40.53(16) . . ?
C2 Fe1 C4 68.19(18) . . ?
C8 Fe1 Au1 92.83(10) . . ?
C8 Fe1 C9 40.31(15) . . ?
C3 Fe1 Au1 96.11(13) . . ?
C3 Fe1 C9 130.53(15) . . ?
C3 Fe1 C8 115.49(16) . . ?
C4 Fe1 Au1 124.45(13) . . ?
C4 Fe1 C9 114.08(16) . . ?
C4 Fe1 C8 131.38(15) . . ?
C4 Fe1 C3 40.1(2) . . ?
O2 P1 Au1 114.11(10) . . ?
O2 P1 O1 105.62(13) . . ?
O2 P1 C11 101.48(14) . . ?
O1 P1 Au1 116.35(11) . . ?
O1 P1 C11 101.23(15) . . ?
C11 P1 Au1 116.13(13) . . ?
C6 O2 P1 119.35(19) . . ?
C1 O1 P1 119.2(2) . . ?
C12 C11 P1 121.5(3) . . ?
C12 C11 C16 120.4(4) . . ?
C16 C11 P1 118.0(3) . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 67.81(18) . . ?
C6 C10 H10 126.7 . . ?
C6 C10 C9 106.6(3) . . ?
C9 C10 Fe1 70.54(19) . . ?
C9 C10 H10 126.7 . . ?
Fe1 C7 H7 127.0 . . ?
C6 C7 Fe1 67.47(17) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 Fe1 70.39(18) . . ?
C8 C7 H7 126.7 . . ?
C8 C7 C6 106.6(3) . . ?
O2 C6 Fe1 120.90(19) . . ?
O2 C6 C10 122.3(3) . . ?
O2 C6 C7 127.9(3) . . ?
C10 C6 Fe1 71.00(18) . . ?
C10 C6 C7 109.7(3) . . ?
C7 C6 Fe1 71.13(18) . . ?
O1 C1 Fe1 122.3(2) . . ?
O1 C1 C5 122.7(3) . . ?
O1 C1 C2 127.7(3) . . ?
C5 C1 Fe1 70.3(2) . . ?
C2 C1 Fe1 71.4(2) . . ?
C2 C1 C5 109.5(3) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
Fe1 C9 H9 127.4 . . ?
C10 C9 Fe1 68.65(18) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 Fe1 69.80(19) . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 H9 125.7 . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C15 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
Fe1 C5 H5 126.0 . . ?
C1 C5 Fe1 67.98(19) . . ?
C1 C5 H5 127.0 . . ?
C4 C5 Fe1 70.5(2) . . ?
C4 C5 C1 106.0(4) . . ?
C4 C5 H5 127.0 . . ?
Fe1 C2 H2 127.0 . . ?
C1 C2 Fe1 67.7(2) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.9(4) . . ?
C3 C2 Fe1 70.2(2) . . ?
C3 C2 H2 126.6 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.06(18) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 69.89(19) . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 69.25(19) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3 125.8 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
Fe1 C4 H4 127.2 . . ?
C5 C4 Fe1 68.8(2) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 Fe1 70.2(2) . . ?
C3 C4 C5 109.2(4) . . ?
C3 C4 H4 125.4 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?

_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 -0.805 0.000 0.000 203.3 61.4 toluene

_olex2_exptl_crystal_mounting_method 'glass needle'
_olex2_submission_original_sample_id ED178
_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_hw_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1898144'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2018-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H17 Fe O2 P'
_chemical_formula_sum            'C14 H17 Fe O2 P'
_chemical_formula_weight         304.09
_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'
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      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                   9.0780(18)
_cell_length_b                   10.334(2)
_cell_length_c                   14.468(3)
_cell_angle_alpha                82.74(3)
_cell_angle_beta                 89.87(3)
_cell_angle_gamma                82.00(3)
_cell_volume                     1333.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26843
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      1.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.6985
_exptl_absorpt_correction_T_min  0.4415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.419
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4497
_reflns_number_total             5828
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.3964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1244
_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 Aromatic/amide H refined with riding coordinates:
 C7(H7), C00B(H00B), C10(H10), C00F(H00F), C3(H3), C2(H2), C00J(H00J), C8(H8),
 C9(H9), C5(H5), C00N(H00N), C00O(H00O), C4(H4), C00S(H00S), C00W(H00W),
 C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00C,H00D), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C00Z(H00E,H00G,H00H), C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.75586(4) 0.72703(4) 0.26455(3) 0.03403(12) Uani 1 1 d . . . . .
Fe10 Fe 0.66829(4) 0.74072(4) 0.76235(3) 0.03601(12) Uani 1 1 d . . . . .
P1 P 0.98104(8) 0.80003(8) 0.09105(5) 0.03862(18) Uani 1 1 d . . . . .
P10 P 0.42289(8) 0.80940(8) 0.58824(5) 0.03871(18) Uani 1 1 d . . . . .
O1 O 0.8893(2) 0.6730(2) 0.08275(14) 0.0420(5) Uani 1 1 d . . . . .
O2 O 1.0609(2) 0.7564(2) 0.19642(14) 0.0422(5) Uani 1 1 d . . . . .
O007 O 0.5572(2) 0.6834(2) 0.58069(14) 0.0427(5) Uani 1 1 d . . . . .
O008 O 0.3559(2) 0.7646(2) 0.69281(14) 0.0416(5) Uani 1 1 d . . . . .
C7 C 0.9466(3) 0.6673(3) 0.34139(19) 0.0392(6) Uani 1 1 d . . . . .
H7 H 1.001954 0.581467 0.348884 0.047 Uiso 1 1 calc R . . . .
C00A C 0.4459(3) 0.7818(3) 0.76684(19) 0.0382(6) Uani 1 1 d . . . . .
C00B C 0.4983(3) 0.6785(3) 0.83931(19) 0.0397(6) Uani 1 1 d . . . . .
H00B H 0.472249 0.591865 0.847387 0.048 Uiso 1 1 calc R . . . .
C6 C 0.9644(3) 0.7719(3) 0.2697(2) 0.0387(6) Uani 1 1 d . . . . .
C1 C 0.7621(3) 0.6737(3) 0.13563(19) 0.0391(6) Uani 1 1 d . . . . .
C10 C 0.8607(3) 0.8842(3) 0.2833(2) 0.0435(7) Uani 1 1 d . . . . .
H10 H 0.848816 0.967191 0.245478 0.052 Uiso 1 1 calc R . . . .
C00F C 0.7463(3) 0.5796(3) 0.7003(2) 0.0430(7) Uani 1 1 d . . . . .
H00F H 0.714676 0.495214 0.711658 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5988(3) 0.6065(3) 0.2475(2) 0.0436(7) Uani 1 1 d . . . . .
H3 H 0.552909 0.554582 0.295083 0.052 Uiso 1 1 calc R . . . .
C2 C 0.7340(3) 0.5659(3) 0.2016(2) 0.0408(6) Uani 1 1 d . . . . .
H2 H 0.794031 0.482380 0.213024 0.049 Uiso 1 1 calc R . . . .
C00I C 0.2817(3) 0.7569(3) 0.5155(2) 0.0378(6) Uani 1 1 d . . . . .
C00J C 0.5095(3) 0.8950(3) 0.7802(2) 0.0453(7) Uani 1 1 d . . . . .
H00J H 0.492838 0.977743 0.742209 0.054 Uiso 1 1 calc R . . . .
C8 C 0.8295(3) 0.7161(3) 0.4000(2) 0.0418(6) Uani 1 1 d . . . . .
H8 H 0.792901 0.667870 0.453366 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7779(3) 0.8489(3) 0.3643(2) 0.0426(7) Uani 1 1 d . . . . .
H9 H 0.701005 0.904974 0.390043 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6451(3) 0.7812(3) 0.1396(2) 0.0433(7) Uani 1 1 d . . . . .
H5 H 0.635665 0.864938 0.102918 0.052 Uiso 1 1 calc R . . . .
C00N C 0.5969(3) 0.7297(3) 0.8971(2) 0.0417(6) Uani 1 1 d . . . . .
H00N H 0.649406 0.682858 0.950566 0.050 Uiso 1 1 calc R . . . .
C00O C 0.8656(3) 0.6224(4) 0.7464(2) 0.0483(7) Uani 1 1 d . . . . .
H00O H 0.927718 0.571369 0.794240 0.058 Uiso 1 1 calc R . . . .
C11 C 1.1407(3) 0.7499(3) 0.0188(2) 0.0420(6) Uani 1 1 d . . . . .
C4 C 0.5455(3) 0.7376(3) 0.2097(2) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.457474 0.788606 0.228018 0.052 Uiso 1 1 calc R . . . .
C00R C 0.6830(3) 0.6863(3) 0.6341(2) 0.0417(7) Uani 1 1 d . . . . .
C00S C 0.6030(4) 0.8630(3) 0.8610(2) 0.0474(7) Uani 1 1 d . . . . .
H00S H 0.659832 0.921036 0.886334 0.057 Uiso 1 1 calc R . . . .
C00T C 0.1404(3) 0.8555(3) 0.5213(2) 0.0474(7) Uani 1 1 d . . . . .
H00A H 0.102522 0.845940 0.584940 0.071 Uiso 1 1 calc GR . . . .
H00C H 0.064764 0.838435 0.477921 0.071 Uiso 1 1 calc GR . . . .
H00D H 0.163510 0.945344 0.504789 0.071 Uiso 1 1 calc GR . . . .
C12 C 1.2496(3) 0.8487(3) 0.0271(2) 0.0482(7) Uani 1 1 d . . . . .
H12A H 1.198081 0.938470 0.010651 0.072 Uiso 1 1 calc GR . . . .
H12B H 1.332562 0.832427 -0.015267 0.072 Uiso 1 1 calc GR . . . .
H12C H 1.287801 0.838332 0.091323 0.072 Uiso 1 1 calc GR . . . .
C13 C 1.0786(4) 0.7679(4) -0.0807(2) 0.0535(8) Uani 1 1 d . . . . .
H13A H 1.007988 0.705451 -0.085767 0.080 Uiso 1 1 calc GR . . . .
H13B H 1.160375 0.751668 -0.123964 0.080 Uiso 1 1 calc GR . . . .
H13C H 1.027743 0.858075 -0.096191 0.080 Uiso 1 1 calc GR . . . .
C00W C 0.7633(3) 0.7952(4) 0.6376(2) 0.0495(8) Uani 1 1 d . . . . .
H00W H 0.745546 0.878368 0.600216 0.059 Uiso 1 1 calc R . . . .
C14 C 1.2163(4) 0.6099(3) 0.0463(3) 0.0565(9) Uani 1 1 d . . . . .
H14A H 1.252696 0.600065 0.110887 0.085 Uiso 1 1 calc GR . . . .
H14B H 1.300153 0.590925 0.005059 0.085 Uiso 1 1 calc GR . . . .
H14C H 1.144839 0.548305 0.040777 0.085 Uiso 1 1 calc GR . . . .
C00Y C 0.8757(3) 0.7542(4) 0.7086(2) 0.0536(8) Uani 1 1 d . . . . .
H00Y H 0.945524 0.806649 0.727321 0.064 Uiso 1 1 calc R . . . .
C00Z C 0.3409(4) 0.7728(4) 0.4161(2) 0.0558(9) Uani 1 1 d . . . . .
H00E H 0.362963 0.863027 0.399735 0.084 Uiso 1 1 calc GR . . . .
H00G H 0.265764 0.755184 0.372571 0.084 Uiso 1 1 calc GR . . . .
H00H H 0.431922 0.710557 0.412265 0.084 Uiso 1 1 calc GR . . . .
C010 C 0.2511(4) 0.6167(3) 0.5431(3) 0.0580(9) Uani 1 1 d . . . . .
H01A H 0.342979 0.555622 0.538995 0.087 Uiso 1 1 calc GR . . . .
H01B H 0.175494 0.596652 0.500862 0.087 Uiso 1 1 calc GR . . . .
H01C H 0.215046 0.607353 0.607120 0.087 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
Fe1 C7 2.038(3) . ?
Fe1 C6 2.015(3) . ?
Fe1 C1 2.009(3) . ?
Fe1 C10 2.040(3) . ?
Fe1 C3 2.054(3) . ?
Fe1 C2 2.029(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C9 2.059(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C4 2.053(3) . ?
Fe10 P10 3.3084(13) . ?
Fe10 C00A 2.007(3) . ?
Fe10 C00B 2.031(3) . ?
Fe10 C00F 2.032(3) . ?
Fe10 C00J 2.037(3) . ?
Fe10 C00N 2.048(3) . ?
Fe10 C00O 2.053(3) . ?
Fe10 C00R 2.005(3) . ?
Fe10 C00S 2.056(3) . ?
Fe10 C00W 2.047(3) . ?
Fe10 C00Y 2.051(3) . ?
P1 O1 1.667(2) . ?
P1 O2 1.671(2) . ?
P1 C11 1.839(3) . ?
P10 O007 1.670(2) . ?
P10 O008 1.665(2) . ?
P10 C00I 1.841(3) . ?
O1 C1 1.383(3) . ?
O2 C6 1.385(3) . ?
O007 C00R 1.386(3) . ?
O008 C00A 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.426(4) . ?
C7 C8 1.435(4) . ?
C00A C00B 1.430(4) . ?
C00A C00J 1.409(4) . ?
C00B H00B 0.9500 . ?
C00B C00N 1.425(4) . ?
C6 C10 1.422(4) . ?
C1 C2 1.423(4) . ?
C1 C5 1.432(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.427(4) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.423(4) . ?
C00F C00R 1.422(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.431(4) . ?
C3 C4 1.414(5) . ?
C2 H2 0.9500 . ?
C00I C00T 1.533(4) . ?
C00I C00Z 1.532(4) . ?
C00I C010 1.516(4) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.422(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(4) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.430(4) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.419(5) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.417(5) . ?
C11 C12 1.532(4) . ?
C11 C13 1.527(4) . ?
C11 C14 1.517(4) . ?
C4 H4 0.9500 . ?
C00R C00W 1.429(5) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9800 . ?
C00T H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.432(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Z H00E 0.9800 . ?
C00Z H00G 0.9800 . ?
C00Z H00H 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 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
C7 Fe1 C10 69.33(13) . . ?
C7 Fe1 C3 123.54(13) . . ?
C7 Fe1 C8 41.02(12) . . ?
C7 Fe1 C9 68.61(12) . . ?
C7 Fe1 C5 151.49(12) . . ?
C7 Fe1 C4 162.78(13) . . ?
C6 Fe1 C7 41.20(12) . . ?
C6 Fe1 C10 41.07(12) . . ?
C6 Fe1 C3 154.79(13) . . ?
C6 Fe1 C2 115.20(12) . . ?
C6 Fe1 C8 68.84(12) . . ?
C6 Fe1 C9 68.52(12) . . ?
C6 Fe1 C5 115.97(12) . . ?
C6 Fe1 C4 155.64(12) . . ?
C1 Fe1 C7 114.72(12) . . ?
C1 Fe1 C6 97.85(11) . . ?
C1 Fe1 C10 116.26(13) . . ?
C1 Fe1 C3 68.96(12) . . ?
C1 Fe1 C2 41.26(12) . . ?
C1 Fe1 C8 154.19(13) . . ?
C1 Fe1 C9 155.97(13) . . ?
C1 Fe1 C5 41.36(12) . . ?
C1 Fe1 C4 68.74(12) . . ?
C10 Fe1 C3 164.08(13) . . ?
C10 Fe1 C8 68.72(13) . . ?
C10 Fe1 C9 40.75(12) . . ?
C10 Fe1 C5 104.54(13) . . ?
C10 Fe1 C4 125.54(13) . . ?
C3 Fe1 C8 113.72(13) . . ?
C3 Fe1 C9 130.82(13) . . ?
C2 Fe1 C7 102.27(12) . . ?
C2 Fe1 C10 151.91(12) . . ?
C2 Fe1 C3 41.04(12) . . ?
C2 Fe1 C8 123.16(13) . . ?
C2 Fe1 C9 162.37(13) . . ?
C2 Fe1 C5 69.55(13) . . ?
C2 Fe1 C4 68.65(13) . . ?
C8 Fe1 C9 40.34(12) . . ?
C5 Fe1 C3 68.82(13) . . ?
C5 Fe1 C8 164.38(13) . . ?
C5 Fe1 C9 125.65(13) . . ?
C5 Fe1 C4 40.82(12) . . ?
C4 Fe1 C3 40.28(13) . . ?
C4 Fe1 C8 131.07(12) . . ?
C4 Fe1 C9 115.70(13) . . ?
C00A Fe10 P10 50.92(8) . . ?
C00A Fe10 C00B 41.47(12) . . ?
C00A Fe10 C00F 115.29(12) . . ?
C00A Fe10 C00J 40.77(12) . . ?
C00A Fe10 C00N 68.97(12) . . ?
C00A Fe10 C00O 154.54(13) . . ?
C00A Fe10 C00S 68.46(12) . . ?
C00A Fe10 C00W 116.16(13) . . ?
C00A Fe10 C00Y 155.88(14) . . ?
C00B Fe10 P10 85.46(8) . . ?
C00B Fe10 C00F 102.35(13) . . ?
C00B Fe10 C00J 69.14(13) . . ?
C00B Fe10 C00N 40.88(11) . . ?
C00B Fe10 C00O 123.14(14) . . ?
C00B Fe10 C00S 68.55(13) . . ?
C00B Fe10 C00W 151.91(12) . . ?
C00B Fe10 C00Y 162.35(14) . . ?
C00F Fe10 P10 85.40(9) . . ?
C00F Fe10 C00J 151.83(12) . . ?
C00F Fe10 C00N 123.14(13) . . ?
C00F Fe10 C00O 40.76(12) . . ?
C00F Fe10 C00S 162.49(13) . . ?
C00F Fe10 C00W 69.43(15) . . ?
C00F Fe10 C00Y 68.62(15) . . ?
C00J Fe10 P10 67.51(9) . . ?
C00J Fe10 C00N 68.65(13) . . ?
C00J Fe10 C00O 164.64(14) . . ?
C00J Fe10 C00S 40.67(12) . . ?
C00J Fe10 C00W 104.93(15) . . ?
C00J Fe10 C00Y 125.94(15) . . ?
C00N Fe10 P10 119.86(9) . . ?
C00N Fe10 C00O 113.55(13) . . ?
C00N Fe10 C00S 40.46(13) . . ?
C00N Fe10 C00Y 130.70(13) . . ?
C00O Fe10 P10 119.64(9) . . ?
C00O Fe10 C00S 131.04(13) . . ?
C00R Fe10 P10 50.87(8) . . ?
C00R Fe10 C00A 97.99(11) . . ?
C00R Fe10 C00B 115.04(12) . . ?
C00R Fe10 C00F 41.25(13) . . ?
C00R Fe10 C00J 116.36(13) . . ?
C00R Fe10 C00N 154.35(13) . . ?
C00R Fe10 C00O 68.79(12) . . ?
C00R Fe10 C00S 155.89(13) . . ?
C00R Fe10 C00W 41.30(13) . . ?
C00R Fe10 C00Y 68.82(13) . . ?
C00S Fe10 P10 108.03(9) . . ?
C00W Fe10 P10 67.44(9) . . ?
C00W Fe10 C00N 164.32(13) . . ?
C00W Fe10 C00O 68.77(14) . . ?
C00W Fe10 C00S 125.62(15) . . ?
C00W Fe10 C00Y 40.90(13) . . ?
C00Y Fe10 P10 108.16(10) . . ?
C00Y Fe10 C00O 40.40(15) . . ?
C00Y Fe10 C00S 115.58(14) . . ?
O1 P1 O2 100.83(11) . . ?
O1 P1 C11 97.94(13) . . ?
O2 P1 C11 99.16(12) . . ?
O007 P10 Fe10 63.76(7) . . ?
O007 P10 C00I 97.89(12) . . ?
O008 P10 Fe10 63.90(7) . . ?
O008 P10 O007 100.57(11) . . ?
O008 P10 C00I 98.96(12) . . ?
C00I P10 Fe10 149.60(10) . . ?
C1 O1 P1 114.13(19) . . ?
C6 O2 P1 114.24(17) . . ?
C00R O007 P10 114.01(19) . . ?
C00A O008 P10 114.09(17) . . ?
Fe1 C7 H7 126.4 . . ?
C6 C7 Fe1 68.52(15) . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C8 107.1(3) . . ?
C8 C7 Fe1 70.17(16) . . ?
C8 C7 H7 126.4 . . ?
O008 C00A Fe10 121.30(19) . . ?
O008 C00A C00B 123.4(3) . . ?
O008 C00A C00J 127.7(3) . . ?
C00B C00A Fe10 70.15(16) . . ?
C00J C00A Fe10 70.76(17) . . ?
C00J C00A C00B 108.8(2) . . ?
Fe10 C00B H00B 126.5 . . ?
C00A C00B Fe10 68.39(16) . . ?
C00A C00B H00B 126.4 . . ?
C00N C00B Fe10 70.21(17) . . ?
C00N C00B C00A 107.1(3) . . ?
C00N C00B H00B 126.4 . . ?
O2 C6 Fe1 121.31(18) . . ?
O2 C6 C7 122.8(3) . . ?
O2 C6 C10 128.0(3) . . ?
C7 C6 Fe1 70.28(16) . . ?
C10 C6 Fe1 70.40(16) . . ?
C10 C6 C7 109.0(3) . . ?
O1 C1 Fe1 121.63(18) . . ?
O1 C1 C2 123.4(3) . . ?
O1 C1 C5 127.4(3) . . ?
C2 C1 Fe1 70.12(16) . . ?
C2 C1 C5 109.0(3) . . ?
C5 C1 Fe1 70.70(17) . . ?
Fe1 C10 H10 126.3 . . ?
C6 C10 Fe1 68.53(16) . . ?
C6 C10 H10 126.4 . . ?
C6 C10 C9 107.2(3) . . ?
C9 C10 Fe1 70.35(17) . . ?
C9 C10 H10 126.4 . . ?
Fe10 C00F H00F 126.5 . . ?
C00O C00F Fe10 70.44(18) . . ?
C00O C00F H00F 126.3 . . ?
C00R C00F Fe10 68.38(17) . . ?
C00R C00F H00F 126.3 . . ?
C00R C00F C00O 107.4(3) . . ?
Fe1 C3 H3 127.2 . . ?
C2 C3 Fe1 68.56(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.84(17) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 C2 108.0(3) . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 68.62(16) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 70.40(17) . . ?
C3 C2 H2 126.3 . . ?
C00T C00I P10 106.0(2) . . ?
C00Z C00I P10 105.3(2) . . ?
C00Z C00I C00T 109.3(3) . . ?
C010 C00I P10 114.7(2) . . ?
C010 C00I C00T 111.0(3) . . ?
C010 C00I C00Z 110.3(3) . . ?
Fe10 C00J H00J 126.5 . . ?
C00A C00J Fe10 68.47(17) . . ?
C00A C00J H00J 126.2 . . ?
C00A C00J C00S 107.7(3) . . ?
C00S C00J Fe10 70.39(18) . . ?
C00S C00J H00J 126.2 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 68.81(15) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.93(16) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 127.3 . . ?
C10 C9 Fe1 68.90(16) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 Fe1 69.74(17) . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 H9 125.7 . . ?
Fe1 C5 H5 127.0 . . ?
C1 C5 Fe1 67.95(16) . . ?
C1 C5 H5 126.7 . . ?
C4 C5 Fe1 69.86(16) . . ?
C4 C5 C1 106.5(3) . . ?
C4 C5 H5 126.7 . . ?
Fe10 C00N H00N 126.6 . . ?
C00B C00N Fe10 68.91(16) . . ?
C00B C00N H00N 126.0 . . ?
C00S C00N Fe10 70.09(18) . . ?
C00S C00N C00B 108.1(3) . . ?
C00S C00N H00N 126.0 . . ?
Fe10 C00O H00O 127.2 . . ?
C00F C00O Fe10 68.80(17) . . ?
C00F C00O H00O 125.9 . . ?
C00Y C00O Fe10 69.73(19) . . ?
C00Y C00O C00F 108.3(3) . . ?
C00Y C00O H00O 125.9 . . ?
C12 C11 P1 105.8(2) . . ?
C13 C11 P1 105.2(2) . . ?
C13 C11 C12 109.5(3) . . ?
C14 C11 P1 114.4(2) . . ?
C14 C11 C12 110.7(3) . . ?
C14 C11 C13 110.9(3) . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.88(16) . . ?
C3 C4 C5 109.1(3) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Fe1 69.32(15) . . ?
C5 C4 H4 125.4 . . ?
O007 C00R Fe10 121.51(19) . . ?
O007 C00R C00F 123.5(3) . . ?
O007 C00R C00W 127.2(3) . . ?
C00F C00R Fe10 70.38(16) . . ?
C00F C00R C00W 109.1(3) . . ?
C00W C00R Fe10 70.91(17) . . ?
Fe10 C00S H00S 127.3 . . ?
C00J C00S Fe10 68.95(18) . . ?
C00J C00S H00S 125.8 . . ?
C00N C00S Fe10 69.46(18) . . ?
C00N C00S C00J 108.3(3) . . ?
C00N C00S H00S 125.8 . . ?
C00I C00T H00A 109.5 . . ?
C00I C00T H00C 109.5 . . ?
C00I C00T H00D 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00A C00T H00D 109.5 . . ?
H00C C00T H00D 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Fe10 C00W H00W 127.3 . . ?
C00R C00W Fe10 67.79(17) . . ?
C00R C00W H00W 126.7 . . ?
C00R C00W C00Y 106.5(3) . . ?
C00Y C00W Fe10 69.73(18) . . ?
C00Y C00W H00W 126.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Fe10 C00Y H00Y 126.7 . . ?
C00O C00Y Fe10 69.87(18) . . ?
C00O C00Y C00W 108.7(3) . . ?
C00O C00Y H00Y 125.6 . . ?
C00W C00Y Fe10 69.37(17) . . ?
C00W C00Y H00Y 125.6 . . ?
C00I C00Z H00E 109.5 . . ?
C00I C00Z H00G 109.5 . . ?
C00I C00Z H00H 109.5 . . ?
H00E C00Z H00G 109.5 . . ?
H00E C00Z H00H 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
C00I C010 H01A 109.5 . . ?
C00I C010 H01B 109.5 . . ?
C00I C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'glass needle'
_olex2_submission_original_sample_id L3
_olex2_submission_special_instructions 'No special instructions were received'
