#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7023202
loop_
_publ_author_name
'Rao, Sowmya'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Synthesis, transition metal chemistry and catalytic reactions of
 ferrocenylbis(phosphonite), [Fe{C5H4P(OC6H3(OMe-o)(C3H5-p))2}2].
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11695
_journal_page_last               11708
_journal_paper_doi               10.1039/c3dt50995h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H52 Au2 Cl2 Fe O8 P2'
_chemical_formula_sum            'C50 H52 Au2 Cl2 Fe O8 P2'
_chemical_formula_weight         1363.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                112.484(1)
_cell_angle_beta                 103.393(1)
_cell_angle_gamma                104.426(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4474(10)
_cell_length_b                   11.7473(13)
_cell_length_c                   14.7451(16)
_cell_measurement_reflns_used    4677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3430
_cell_measurement_theta_min      2.3433
_cell_volume                     1363.2(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009a)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009a)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 2008)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12187
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        27.900
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008a)'
_exptl_crystal_colour            0.176
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      0.120
_exptl_crystal_density_method    0.102
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   0.563
_exptl_transmission_factor_min   0.392
_platon_squeeze_details
;TITL msb438_0m in P-1
CELL    9.4474   11.7473   14.7451    112.48    103.39    104.43
SPGR P-1
C101 0.472 0.533 0.030 !       3.80 eA-3
C102 0.273 0.562-0.005 !       2.68 eA-3
Q103 0.586 0.063 0.297 !       2.46 eA-3
Q104 0.722 0.265 0.283 !       2.38 eA-3
C105 0.806 0.467-0.001 !       2.36 eA-3
Q106 0.686 0.204 0.378 !       2.29 eA-3
Q107 0.454 0.920 0.750 !       2.23 eA-3
C108 0.030 0.568 0.046 !       2.10 eA-3
C109 0.221 0.576 0.093 !       1.84 eA-3
Q110 0.495 1.005 0.328 !       1.83 eA-3
Q111 0.675 0.351 0.327 !       1.80 eA-3
Q112 0.625 0.353 0.343 !       1.79 eA-3
Q113 0.339 0.799 0.700 !       1.74 eA-3
C114 0.129 0.549 0.013 !       1.74 eA-3
Q115 0.765 0.130 0.311 !       1.71 eA-3
Q116 0.529 0.926 0.281 !       1.66 eA-3
Q117 0.471 0.074 0.719 !       1.66 eA-3
Q118 0.941 0.268 0.419 !       1.60 eA-3
Q119 0.499 0.240 0.219 !       1.55 eA-3
Q120 0.436 0.835 0.667 !       1.54 eA-3
Q121 0.554 0.094 0.362 !       1.40 eA-3
Q122 0.848 0.279 0.312 !       1.37 eA-3
C123 0.284 0.527 0.063 !       1.33 eA-3
Q124 0.812 0.471 0.263 !       1.33 eA-3
C125 0.951 0.485 0.062 !       1.32 eA-3
Q126 0.934 0.392 0.047 !       1.31 eA-3
Q127 0.094 0.340-0.001 !       1.27 eA-3
Q128 0.629 0.298 0.250 !       1.22 eA-3
Q129 0.379 0.956 0.609 !       1.22 eA-3
Q130 0.052 0.950 0.081 !       1.21 eA-3
C131 0.152 0.583 0.952 !       1.18 eA-3
Q132 0.666 0.393 0.455 !       1.17 eA-3
Q133 0.024 0.371 0.016 !       1.16 eA-3
Q134 0.969 0.312 0.922 !       1.16 eA-3
Q135 0.415 0.847 0.326 !       1.13 eA-3
Q136 0.742 0.388 0.427 !       1.13 eA-3
Q137 1.000 1.000 0.500 !       1.10 eA-3
Q138 0.064 0.534 0.546 !       1.09 eA-3
Q139 0.906 0.362 0.391 !       1.09 eA-3
Q140 0.418 0.012 0.218 !       1.08 eA-3
Q141 0.698 0.236 0.907 !       1.07 eA-3
Q142 0.059 0.607 0.542 !       1.05 eA-3
C143 0.533 0.645 0.078 !       1.04 eA-3
Q144 0.402 0.718 0.285 !       1.04 eA-3
Q145 0.793 0.371 0.394 !       1.04 eA-3
Q146 0.861 0.306 0.467 !       1.03 eA-3
Q147 0.911 0.778 0.063 !       1.03 eA-3
Q148 0.616 0.922 0.406 !       1.03 eA-3
Q149 0.801 0.437 0.294 !       1.02 eA-3
Q150 0.663 0.046 0.250 !       1.01 eA-3
Q151 0.383 0.778 0.769 !       1.00 eA-3
Q152 0.518 0.968 0.593 !       0.96 eA-3
Q153 0.543 0.444 0.232 !       0.96 eA-3
Q154 0.675 0.531 0.358 !       0.95 eA-3
Q155 0.709 0.483 0.310 !       0.95 eA-3
Q156 0.232 0.668 0.468 !       0.94 eA-3
C157 0.852 0.534 0.957 !       0.94 eA-3
Q158 0.212 0.481 0.125 !       0.94 eA-3
Q159 0.980 0.424 0.026 !       0.94 eA-3
Q160 0.908 0.456 0.373 !       0.93 eA-3
Q161 0.596 0.970 0.373 !       0.92 eA-3
Q162 0.856 0.060 0.420 !       0.91 eA-3
Q163 0.495 0.615 0.011 !       0.91 eA-3
Q164 0.809 0.548 0.301 !       0.90 eA-3
Q165 0.863 0.328 0.092 !       0.90 eA-3
Q166 0.996 0.499 0.371 !       0.90 eA-3
Q167 0.502 0.171 0.204 !       0.89 eA-3
Q168 0.166 0.595 0.173 !       0.89 eA-3
Q169 0.918 0.264 0.031 !       0.88 eA-3
Q170 0.831 0.140 0.450 !       0.88 eA-3
Q171 0.194 0.100 0.201 !       0.87 eA-3
Q172 0.088 0.313 0.472 !       0.87 eA-3
C173 0.613 0.606 0.063 !       0.87 eA-3
Q174 0.215 0.997 0.671 !       0.87 eA-3
Q175 0.381 0.144 0.780 !       0.87 eA-3
Q176 0.320 0.971 0.199 !       0.87 eA-3
Q177 0.177 0.259 0.096 !       0.86 eA-3
C178 0.495 0.313 0.845 !       0.86 eA-3
Q179 0.642 0.595 0.844 !       0.86 eA-3
Q180 0.364 0.905 0.335 !       0.85 eA-3
Q181 0.634 0.376 0.170 !       0.85 eA-3
Q182 0.409 0.256 0.246 !       0.85 eA-3
Q183 0.428 0.906 0.860 !       0.85 eA-3
Q184 0.593 0.360 0.028 !       0.85 eA-3
Q185 0.875 0.611 0.294 !       0.84 eA-3
Q186 0.331 0.964 0.889 !       0.84 eA-3
Q187 0.816 0.393 0.284 !       0.84 eA-3
Q188 0.335 0.734 0.934 !       0.84 eA-3
Q189 0.743 0.432 0.096 !       0.84 eA-3
Q190 0.973 0.330 0.435 !       0.84 eA-3
Q191 0.621 0.772 0.732 !       0.84 eA-3
Q192 1.005 0.651 0.421 !       0.83 eA-3
Q193 0.350 0.384 0.269 !       0.83 eA-3
Q194 0.815 0.372 0.047 !       0.83 eA-3
Q195 0.509 0.980 0.235 !       0.82 eA-3
C196 0.157 0.612 0.109 !       0.82 eA-3
Q197 0.345 0.469 0.249 !       0.82 eA-3
Q198 0.662 0.252 0.142 !       0.82 eA-3
Q199 0.338 0.346 0.392 !       0.81 eA-3
;
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0609
_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)+(0.0505P)²+11.2955P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5219
_reflns_number_total             6511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt50995h.txt
_cod_data_source_block           msb438_0m
_cod_database_code               7023202
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.588
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.38600(4) 0.85557(4) 0.68604(2) 0.03836(12) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0498(5) Uani 1 2 d S . P . .
Cl1 Cl 0.3669(3) 1.0540(2) 0.78104(18) 0.0488(5) Uani 1 1 d . . . . .
P1 P 0.3912(3) 0.6578(2) 0.59683(17) 0.0389(5) Uani 1 1 d . . . . .
O1 O 0.5254(8) 0.6618(7) 0.5471(5) 0.0440(15) Uani 1 1 d . . . . .
O2 O 0.4197(9) 0.7330(9) 0.4016(6) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.4249(7) 0.5798(7) 0.6623(5) 0.0438(15) Uani 1 1 d D . . . .
C1 C 0.2172(10) 0.5308(10) 0.4925(7) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.1480(12) 0.3998(12) 0.4749(9) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.1883 0.3617 0.5162 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0062(12) 0.3337(12) 0.3838(9) 0.068(4) Uani 1 1 d . . . . .
H3 H -0.0639 0.2442 0.3539 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0102(12) 0.4238(14) 0.3472(9) 0.070(4) Uani 1 1 d . . . . .
H4 H -0.0944 0.4060 0.2875 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1178(12) 0.5462(12) 0.4123(8) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.1348 0.6244 0.4043 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6174(11) 0.7817(11) 0.5542(7) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.5634(12) 0.8138(12) 0.4751(8) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.6578(13) 0.9292(13) 0.4786(9) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.6203 0.9544 0.4265 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8067(13) 1.0079(11) 0.5576(8) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.8571(13) 0.9705(11) 0.6362(8) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.9576 1.0228 0.6906 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7626(12) 0.8596(10) 0.6349(8) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.7966 0.8364 0.6889 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3723(12) 0.7516(16) 0.3114(9) 0.077(4) Uani 1 1 d . . . . .
H12A H 0.3779 0.8431 0.3336 0.115 Uiso 1 1 calc R U . . .
H12B H 0.2641 0.6897 0.2662 0.115 Uiso 1 1 calc R U . . .
H12C H 0.4419 0.7348 0.2722 0.115 Uiso 1 1 calc R U . . .
C13 C 0.9123(16) 1.1262(13) 0.5570(10) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.9743 1.0960 0.5137 0.082 Uiso 1 1 calc R U . . .
H13B H 0.8460 1.1620 0.5221 0.082 Uiso 1 1 calc R U . . .
C14 C 1.0222(15) 1.2355(15) 0.6618(11) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.9788 1.2704 0.7133 0.087 Uiso 1 1 calc R U . . .
C15 C 1.1732(17) 1.2873(19) 0.6887(16) 0.107(6) Uani 1 1 d . . . . .
H15A H 1.2209 1.2550 0.6394 0.129 Uiso 1 1 calc R U . . .
H15B H 1.2360 1.3574 0.7578 0.129 Uiso 1 1 calc R U . . .
C16 C 0.5545(13) 0.6654(12) 0.7625(7) 0.035(3) Uani 0.5 1 d DG U P A 1
C17 C 0.5258(11) 0.7382(13) 0.8510(10) 0.034(3) Uani 0.5 1 d DG U P A 1
C18 C 0.6470(14) 0.8109(12) 0.9490(8) 0.038(3) Uani 0.5 1 d G U P A 1
H18 H 0.6273 0.8607 1.0095 0.046 Uiso 0.5 1 calc R U P A 1
C19 C 0.7968(12) 0.8109(13) 0.9586(7) 0.048(4) Uani 0.5 1 d DG U P A 1
C20 C 0.8255(11) 0.7381(13) 0.8702(10) 0.044(3) Uani 0.5 1 d G U P A 1
H20 H 0.9279 0.7381 0.8767 0.053 Uiso 0.5 1 calc R U P A 1
C21 C 0.7043(15) 0.6653(12) 0.7721(8) 0.038(3) Uani 0.5 1 d G U P A 1
H21 H 0.7239 0.6156 0.7117 0.045 Uiso 0.5 1 calc R U P A 1
O4 O 0.3761(15) 0.7325(14) 0.8360(13) 0.036(3) Uani 0.5 1 d D U P A 1
C22 C 0.350(3) 0.824(2) 0.9224(19) 0.050(5) Uani 0.5 1 d D U P A 1
H22A H 0.2391 0.8110 0.9016 0.075 Uiso 0.5 1 calc R U P A 1
H22B H 0.4140 0.9150 0.9416 0.075 Uiso 0.5 1 calc R U P A 1
H22C H 0.3807 0.8070 0.9830 0.075 Uiso 0.5 1 calc R U P A 1
C23 C 0.9249(18) 0.900(2) 1.0660(11) 0.060(4) Uani 0.5 1 d D U P A 1
H23A H 0.9543 0.9921 1.0769 0.072 Uiso 0.5 1 calc R U P A 1
H23B H 0.8796 0.8950 1.1193 0.072 Uiso 0.5 1 calc R U P A 1
C24 C 1.070(2) 0.873(3) 1.088(2) 0.090(7) Uani 0.5 1 d D U P A 1
H24 H 1.0503 0.7816 1.0658 0.108 Uiso 0.5 1 d R U P A 1
C25 C 1.207(2) 0.955(3) 1.108(2) 0.073(6) Uani 0.5 1 d D U P A 1
H25A H 1.2699 1.0465 1.1355 0.088 Uiso 0.5 1 d R U P A 1
H25B H 1.2549 0.8916 1.0993 0.088 Uiso 0.5 1 d R U P A 1
C16A C 0.5369(13) 0.6294(13) 0.7592(7) 0.035(3) Uani 0.5 1 d DG U P A 2
C17A C 0.5122(11) 0.6992(13) 0.8504(10) 0.034(3) Uani 0.5 1 d DG U P A 2
C18A C 0.6340(14) 0.7622(12) 0.9478(8) 0.038(3) Uani 0.5 1 d G U P A 2
H18A H 0.6171 0.8099 1.0102 0.046 Uiso 0.5 1 calc R U P A 2
C19A C 0.7804(12) 0.7554(13) 0.9541(7) 0.048(4) Uani 0.5 1 d DG U P A 2
C20A C 0.8051(11) 0.6856(13) 0.8629(10) 0.044(3) Uani 0.5 1 d G U P A 2
H20A H 0.9052 0.6809 0.8671 0.053 Uiso 0.5 1 calc R U P A 2
C21A C 0.6833(15) 0.6226(13) 0.7655(8) 0.038(3) Uani 0.5 1 d G U P A 2
H21A H 0.7002 0.5749 0.7031 0.045 Uiso 0.5 1 calc R U P A 2
O4A O 0.3608(15) 0.6922(15) 0.8320(13) 0.036(3) Uani 0.5 1 d D U P A 2
C22A C 0.330(3) 0.773(2) 0.9213(18) 0.050(5) Uani 0.5 1 d D U P A 2
H22D H 0.2190 0.7600 0.8998 0.075 Uiso 0.5 1 calc R U P A 2
H22E H 0.3944 0.8668 0.9479 0.075 Uiso 0.5 1 calc R U P A 2
H22F H 0.3572 0.7473 0.9769 0.075 Uiso 0.5 1 calc R U P A 2
C23A C 0.9061(19) 0.833(2) 1.0632(11) 0.060(4) Uani 0.5 1 d D U P A 2
H23C H 0.9363 0.9289 1.0825 0.072 Uiso 0.5 1 calc R U P A 2
H23D H 0.8580 0.8189 1.1128 0.072 Uiso 0.5 1 calc R U P A 2
C24A C 1.051(2) 0.806(2) 1.082(2) 0.090(7) Uani 0.5 1 d D U P A 2
H24A H 1.0356 0.7161 1.0641 0.108 Uiso 0.5 1 d R U P A 2
C25A C 1.191(2) 0.897(3) 1.115(2) 0.073(6) Uani 0.5 1 d D U P A 2
H25C H 1.2251 0.9891 1.1362 0.088 Uiso 0.5 1 d R U P A 2
H25D H 1.2662 0.8561 1.1198 0.088 Uiso 0.5 1 d R U P A 2
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'
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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 Cl1 176.18(9) . .
C5 Fe1 C5 180.0 . 2_566
C5 Fe1 C1 138.7(4) . 2_566
C5 Fe1 C1 41.3(4) 2_566 2_566
C5 Fe1 C1 41.3(4) . .
C5 Fe1 C1 138.7(4) 2_566 .
C1 Fe1 C1 180.0 2_566 .
C5 Fe1 C4 40.5(5) . .
C5 Fe1 C4 139.5(5) 2_566 .
C1 Fe1 C4 111.7(4) 2_566 .
C1 Fe1 C4 68.3(4) . .
C5 Fe1 C4 139.5(5) . 2_566
C5 Fe1 C4 40.5(5) 2_566 2_566
C1 Fe1 C4 68.3(4) 2_566 2_566
C1 Fe1 C4 111.7(4) . 2_566
C4 Fe1 C4 180.0 . 2_566
C5 Fe1 C2 68.2(5) . .
C5 Fe1 C2 111.8(5) 2_566 .
C1 Fe1 C2 139.7(4) 2_566 .
C1 Fe1 C2 40.3(4) . .
C4 Fe1 C2 67.4(5) . .
C4 Fe1 C2 112.6(5) 2_566 .
C5 Fe1 C2 111.8(5) . 2_566
C5 Fe1 C2 68.2(5) 2_566 2_566
C1 Fe1 C2 40.3(4) 2_566 2_566
C1 Fe1 C2 139.7(4) . 2_566
C4 Fe1 C2 112.6(5) . 2_566
C4 Fe1 C2 67.4(5) 2_566 2_566
C2 Fe1 C2 180.0 . 2_566
C5 Fe1 C3 112.4(5) . 2_566
C5 Fe1 C3 67.6(5) 2_566 2_566
C1 Fe1 C3 68.2(4) 2_566 2_566
C1 Fe1 C3 111.8(4) . 2_566
C4 Fe1 C3 140.8(5) . 2_566
C4 Fe1 C3 39.2(5) 2_566 2_566
C2 Fe1 C3 139.4(4) . 2_566
C2 Fe1 C3 40.6(4) 2_566 2_566
C5 Fe1 C3 67.6(5) . .
C5 Fe1 C3 112.4(5) 2_566 .
C1 Fe1 C3 111.8(4) 2_566 .
C1 Fe1 C3 68.2(4) . .
C4 Fe1 C3 39.2(5) . .
C4 Fe1 C3 140.8(5) 2_566 .
C2 Fe1 C3 40.6(4) . .
C2 Fe1 C3 139.4(4) 2_566 .
C3 Fe1 C3 180.0 2_566 .
O3 P1 O1 102.7(3) . .
O3 P1 C1 98.2(4) . .
O1 P1 C1 105.4(4) . .
O3 P1 Au1 116.1(2) . .
O1 P1 Au1 113.6(3) . .
C1 P1 Au1 118.6(3) . .
C6 O1 P1 120.5(5) . .
C7 O2 C12 117.7(9) . .
C16A O3 P1 127.4(8) . .
C16 O3 P1 111.7(7) . .
C2 C1 C5 107.4(9) . .
C2 C1 P1 127.3(8) . .
C5 C1 P1 125.3(9) . .
C2 C1 Fe1 70.6(5) . .
C5 C1 Fe1 69.2(5) . .
P1 C1 Fe1 123.7(4) . .
C1 C2 C3 108.1(11) . .
C1 C2 Fe1 69.0(5) . .
C3 C2 Fe1 70.5(6) . .
C1 C2 H2 125.9 . .
C3 C2 H2 125.9 . .
Fe1 C2 H2 126.1 . .
C4 C3 C2 107.7(11) . .
C4 C3 Fe1 69.5(6) . .
C2 C3 Fe1 68.8(5) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Fe1 C3 H3 127.1 . .
C3 C4 C5 109.3(11) . .
C3 C4 Fe1 71.3(7) . .
C5 C4 Fe1 68.9(6) . .
C3 C4 H4 125.3 . .
C5 C4 H4 125.3 . .
Fe1 C4 H4 126.1 . .
C4 C5 C1 107.5(11) . .
C4 C5 Fe1 70.6(7) . .
C1 C5 Fe1 69.5(6) . .
C4 C5 H5 126.3 . .
C1 C5 H5 126.3 . .
Fe1 C5 H5 125.2 . .
C7 C6 C11 121.6(10) . .
C7 C6 O1 118.3(9) . .
C11 C6 O1 120.0(8) . .
O2 C7 C6 116.9(10) . .
O2 C7 C8 124.4(10) . .
C6 C7 C8 118.6(10) . .
C7 C8 C9 121.0(10) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 118.3(10) . .
C8 C9 C13 120.9(10) . .
C10 C9 C13 120.8(10) . .
C11 C10 C9 120.9(10) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C6 119.5(9) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
O2 C12 H12A 109.5 . .
O2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C9 115.5(10) . .
C14 C13 H13A 108.4 . .
C9 C13 H13A 108.4 . .
C14 C13 H13B 108.4 . .
C9 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
C15 C14 C13 125.0(15) . .
C15 C14 H14 117.5 . .
C13 C14 H14 117.5 . .
C14 C15 H15A 120.0 . .
C14 C15 H15B 120.0 . .
H15A C15 H15B 120.0 . .
C17 C16 C21 120.0 . .
C17 C16 O3 119.8(9) . .
C21 C16 O3 120.0(9) . .
O4 C17 C16 116.8(10) . .
O4 C17 C18 123.2(10) . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C23 122.8(11) . .
C18 C19 C23 117.1(10) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C17 O4 C22 117.2(12) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C19 118.5(14) . .
C24 C23 H23A 107.7 . .
C19 C23 H23A 107.7 . .
C24 C23 H23B 107.7 . .
C19 C23 H23B 107.7 . .
H23A C23 H23B 107.1 . .
C25 C24 C23 124(2) . .
C25 C24 H24 120.7 . .
C23 C24 H24 112.7 . .
C24 C25 H25A 144.4 . .
C24 C25 H25B 94.6 . .
H25A C25 H25B 120.0 . .
O3 C16A C17A 120.9(9) . .
O3 C16A C21A 118.7(10) . .
C17A C16A C21A 120.0 . .
O4A C17A C18A 126.8(10) . .
O4A C17A C16A 113.1(10) . .
C18A C17A C16A 120.0 . .
C17A C18A C19A 120.0 . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C20A C19A C18A 120.0 . .
C20A C19A C23A 124.5(11) . .
C18A C19A C23A 115.4(10) . .
C19A C20A C21A 120.0 . .
C19A C20A H20A 120.0 . .
C21A C20A H20A 120.0 . .
C20A C21A C16A 120.0 . .
C20A C21A H21A 120.0 . .
C16A C21A H21A 120.0 . .
C17A O4A C22A 116.1(12) . .
O4A C22A H22D 109.5 . .
O4A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
O4A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C24A C23A C19A 118.8(14) . .
C24A C23A H23C 107.6 . .
C19A C23A H23C 107.6 . .
C24A C23A H23D 107.6 . .
C19A C23A H23D 107.6 . .
H23C C23A H23D 107.0 . .
C25A C24A C23A 123(2) . .
C25A C24A H24A 122.0 . .
C23A C24A H24A 114.6 . .
C24A C25A H25C 131.5 . .
C24A C25A H25D 108.4 . .
H25C C25A H25D 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.209(2) .
Au1 Cl1 2.293(2) .
Fe1 C5 2.026(11) .
Fe1 C5 2.027(11) 2_566
Fe1 C1 2.029(9) 2_566
Fe1 C1 2.029(9) .
Fe1 C4 2.050(11) .
Fe1 C4 2.050(11) 2_566
Fe1 C2 2.051(10) .
Fe1 C2 2.051(10) 2_566
Fe1 C3 2.073(10) 2_566
Fe1 C3 2.073(10) .
P1 O3 1.598(7) .
P1 O1 1.604(6) .
P1 C1 1.774(10) .
O1 C6 1.409(13) .
O2 C7 1.345(13) .
O2 C12 1.418(13) .
O3 C16A 1.363(10) .
O3 C16 1.451(9) .
C1 C2 1.407(16) .
C1 C5 1.431(14) .
C2 C3 1.433(15) .
C2 H2 0.9500 .
C3 C4 1.384(19) .
C3 H3 0.9500 .
C4 C5 1.411(17) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.386(14) .
C6 C11 1.386(14) .
C7 C8 1.399(16) .
C8 C9 1.400(16) .
C8 H8 0.9500 .
C9 C10 1.414(14) .
C9 C13 1.499(16) .
C10 C11 1.375(15) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.479(18) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.297(18) .
C14 H14 0.9500 .
C15 H15A 0.9500 .
C15 H15B 0.9500 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 O4 1.360(12) .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 C23 1.509(9) .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 H21 0.9500 .
O4 C22 1.434(15) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.470(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.297(13) .
C24 H24 0.9500 .
C25 H25A 0.9500 .
C25 H25B 0.9500 .
C16A C17A 1.3900 .
C16A C21A 1.3900 .
C17A O4A 1.368(12) .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
C18A H18A 0.9500 .
C19A C20A 1.3900 .
C19A C23A 1.511(9) .
C20A C21A 1.3900 .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
O4A C22A 1.439(15) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A C24A 1.474(10) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24A C25A 1.310(13) .
C24A H24A 0.9500 .
C25A H25C 0.9500 .
C25A H25D 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 0.500 1.000 160 42 ' '
