# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_mo_ob210
_database_code_depnum_ccdc_archive 'CCDC 1909789'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Fe N O2 P'
_chemical_formula_sum            'C19 H14 Fe N O2 P'
_chemical_formula_weight         375.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.7290(4)
_cell_length_b                   19.7011(8)
_cell_length_c                   7.6835(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.6130(10)
_cell_angle_gamma                90
_cell_volume                     1620.86(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.49

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             768

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            16586
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3704
_reflns_number_gt                3430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+0.9504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3704
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.77366(2) 0.61079(2) 0.20908(2) 0.01325(6) Uani 1 1 d . . . . .
P P 0.85976(3) 0.44554(2) 0.26395(4) 0.01471(8) Uani 1 1 d . . . . .
O1 O 0.70866(9) 0.35306(5) 0.07377(13) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.78622(12) 0.46151(7) 0.59090(14) 0.0341(3) Uani 1 1 d . . . . .
N N 0.54010(13) 0.77349(7) 0.25793(19) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.73137(13) 0.69788(7) 0.33333(18) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.73915(14) 0.64240(7) 0.45499(18) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.6742 0.6264 0.5228 0.024 Uiso 1 1 calc R U . . .
C3 C 0.86228(15) 0.61603(8) 0.4548(2) 0.0239(3) Uani 1 1 d . . . . .
H3 H 0.8942 0.5792 0.5239 0.029 Uiso 1 1 calc R U . . .
C4 C 0.93003(14) 0.65376(8) 0.3341(2) 0.0254(3) Uani 1 1 d . . . . .
H4 H 1.0145 0.6463 0.3091 0.030 Uiso 1 1 calc R U . . .
C5 C 0.84989(13) 0.70455(7) 0.2571(2) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.8707 0.7367 0.1716 0.026 Uiso 1 1 calc R U . . .
C6 C 0.77726(12) 0.51097(6) 0.13675(17) 0.0139(2) Uani 1 1 d . . . . .
C7 C 0.83703(13) 0.55316(7) 0.01423(18) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.9217 0.5499 -0.0145 0.022 Uiso 1 1 calc R U . . .
C8 C 0.74790(14) 0.60070(7) -0.05680(18) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.7625 0.6344 -0.1416 0.024 Uiso 1 1 calc R U . . .
C9 C 0.63302(13) 0.58898(7) 0.02129(18) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.5578 0.6137 -0.0018 0.023 Uiso 1 1 calc R U . . .
C10 C 0.65032(12) 0.53367(7) 0.14008(17) 0.0156(3) Uani 1 1 d . . . . .
H10 H 0.5885 0.5151 0.2094 0.019 Uiso 1 1 calc R U . . .
C11 C 0.62419(14) 0.73909(7) 0.29109(19) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.82834(13) 0.37119(7) 0.13160(17) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.90989(14) 0.32416(7) 0.0767(2) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.9981 0.3246 0.0979 0.028 Uiso 1 1 calc R U . . .
C14 C 0.83820(16) 0.27405(8) -0.0185(2) 0.0284(3) Uani 1 1 d . . . . .
H14 H 0.8690 0.2347 -0.0728 0.034 Uiso 1 1 calc R U . . .
C15 C 0.71864(16) 0.29364(8) -0.0161(2) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.6500 0.2694 -0.0698 0.033 Uiso 1 1 calc R U . . .
C16 C 0.75429(13) 0.43003(7) 0.43443(17) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.65152(15) 0.39170(8) 0.45117(19) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.6103 0.3646 0.3629 0.029 Uiso 1 1 calc R U . . .
C18 C 0.61637(16) 0.39938(8) 0.6257(2) 0.0290(3) Uani 1 1 d . . . . .
H18 H 0.5478 0.3784 0.6766 0.035 Uiso 1 1 calc R U . . .
C19 C 0.69859(19) 0.44178(10) 0.7031(2) 0.0374(4) Uani 1 1 d . . . . .
H19 H 0.6969 0.4565 0.8206 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.0288(14) . ?
Fe C7 2.0300(13) . ?
Fe C5 2.0442(14) . ?
Fe C6 2.0447(13) . ?
Fe C2 2.0452(14) . ?
Fe C8 2.0538(14) . ?
Fe C4 2.0616(14) . ?
Fe C3 2.0619(14) . ?
Fe C10 2.0620(13) . ?
Fe C9 2.0661(14) . ?
P C12 1.8028(14) . ?
P C16 1.8100(14) . ?
P C6 1.8142(13) . ?
O1 C15 1.3669(18) . ?
O1 C12 1.3790(17) . ?
O2 C19 1.371(2) . ?
O2 C16 1.3768(16) . ?
N C11 1.144(2) . ?
C1 C11 1.428(2) . ?
C1 C2 1.437(2) . ?
C1 C5 1.439(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4353(18) . ?
C6 C7 1.4369(18) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4260(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.3596(19) . ?
C13 C14 1.425(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.341(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.349(2) . ?
C17 C18 1.424(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.328(2) . ?
C18 H18 0.9500 . ?
C19 H19 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
C1 Fe C7 156.24(6) . . ?
C1 Fe C5 41.38(6) . . ?
C7 Fe C5 119.31(6) . . ?
C1 Fe C6 161.80(6) . . ?
C7 Fe C6 41.30(5) . . ?
C5 Fe C6 154.68(6) . . ?
C1 Fe C2 41.32(6) . . ?
C7 Fe C2 160.08(6) . . ?
C5 Fe C2 69.63(6) . . ?
C6 Fe C2 123.47(6) . . ?
C1 Fe C8 121.99(6) . . ?
C7 Fe C8 40.77(6) . . ?
C5 Fe C8 107.10(6) . . ?
C6 Fe C8 68.92(5) . . ?
C2 Fe C8 158.05(6) . . ?
C1 Fe C4 68.47(6) . . ?
C7 Fe C4 105.82(6) . . ?
C5 Fe C4 40.56(6) . . ?
C6 Fe C4 119.53(6) . . ?
C2 Fe C4 68.54(6) . . ?
C8 Fe C4 123.89(6) . . ?
C1 Fe C3 68.33(6) . . ?
C7 Fe C3 123.14(6) . . ?
C5 Fe C3 68.50(6) . . ?
C6 Fe C3 106.35(6) . . ?
C2 Fe C3 40.44(6) . . ?
C8 Fe C3 160.19(6) . . ?
C4 Fe C3 40.39(6) . . ?
C1 Fe C10 125.82(5) . . ?
C7 Fe C10 68.76(5) . . ?
C5 Fe C10 162.77(6) . . ?
C6 Fe C10 40.91(5) . . ?
C2 Fe C10 108.13(6) . . ?
C8 Fe C10 68.22(6) . . ?
C4 Fe C10 155.86(6) . . ?
C3 Fe C10 121.58(6) . . ?
C1 Fe C9 109.23(6) . . ?
C7 Fe C9 68.43(6) . . ?
C5 Fe C9 125.46(6) . . ?
C6 Fe C9 68.63(5) . . ?
C2 Fe C9 122.80(6) . . ?
C8 Fe C9 40.42(6) . . ?
C4 Fe C9 161.39(6) . . ?
C3 Fe C9 157.53(6) . . ?
C10 Fe C9 40.42(5) . . ?
C12 P C16 99.66(6) . . ?
C12 P C6 101.88(6) . . ?
C16 P C6 101.76(6) . . ?
C15 O1 C12 106.48(11) . . ?
C19 O2 C16 106.17(12) . . ?
C11 C1 C2 126.37(13) . . ?
C11 C1 C5 125.11(13) . . ?
C2 C1 C5 108.51(12) . . ?
C11 C1 Fe 125.07(10) . . ?
C2 C1 Fe 69.96(8) . . ?
C5 C1 Fe 69.88(8) . . ?
C3 C2 C1 107.06(13) . . ?
C3 C2 Fe 70.41(8) . . ?
C1 C2 Fe 68.73(8) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe C2 H2 126.0 . . ?
C2 C3 C4 108.86(13) . . ?
C2 C3 Fe 69.15(8) . . ?
C4 C3 Fe 69.80(8) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 127.1 . . ?
C5 C4 C3 108.54(13) . . ?
C5 C4 Fe 69.06(8) . . ?
C3 C4 Fe 69.82(8) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.03(13) . . ?
C4 C5 Fe 70.38(8) . . ?
C1 C5 Fe 68.74(8) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 126.0 . . ?
C10 C6 C7 107.13(11) . . ?
C10 C6 P 130.03(10) . . ?
C7 C6 P 122.77(10) . . ?
C10 C6 Fe 70.20(7) . . ?
C7 C6 Fe 68.80(7) . . ?
P C6 Fe 123.64(7) . . ?
C8 C7 C6 108.38(12) . . ?
C8 C7 Fe 70.52(8) . . ?
C6 C7 Fe 69.90(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 125.4 . . ?
C7 C8 C9 108.09(12) . . ?
C7 C8 Fe 68.72(8) . . ?
C9 C8 Fe 70.26(8) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.22(12) . . ?
C8 C9 Fe 69.32(8) . . ?
C10 C9 Fe 69.64(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.7 . . ?
C9 C10 C6 108.19(12) . . ?
C9 C10 Fe 69.95(8) . . ?
C6 C10 Fe 68.89(7) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.8 . . ?
N C11 C1 178.32(16) . . ?
C13 C12 O1 109.14(12) . . ?
C13 C12 P 128.87(12) . . ?
O1 C12 P 121.96(10) . . ?
C12 C13 C14 107.11(14) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C15 C14 C13 106.24(13) . . ?
C15 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
C14 C15 O1 111.03(14) . . ?
C14 C15 H15 124.5 . . ?
O1 C15 H15 124.5 . . ?
C17 C16 O2 109.19(12) . . ?
C17 C16 P 135.68(11) . . ?
O2 C16 P 115.05(10) . . ?
C16 C17 C18 107.27(13) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C19 C18 C17 106.29(14) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
C18 C19 O2 111.07(14) . . ?
C18 C19 H19 124.5 . . ?
O2 C19 H19 124.5 . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ob259
_database_code_depnum_ccdc_archive 'CCDC 1909791'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H22 Au Cl Fe N P'
_chemical_formula_sum            'C17 H22 Au Cl Fe N P'
_chemical_formula_weight         559.59

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.3726(5)
_cell_length_b                   9.1257(5)
_cell_length_c                   19.3010(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.845(2)
_cell_angle_gamma                90
_cell_volume                     1820.45(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    9.076
_shelx_estimated_absorpt_T_min   0.219
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            22513
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4180
_reflns_number_gt                3945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+1.5427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00236(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4180
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0266
_refine_ls_wR_factor_gt          0.0262
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Au Au 0.55835(2) 0.52859(2) 0.65693(2) 0.01436(3) Uani 1 1 d . . . . .
Fe Fe 0.22803(2) 0.28801(3) 0.60521(2) 0.01424(6) Uani 1 1 d . . . . .
P P 0.54784(4) 0.28714(5) 0.67536(3) 0.01359(10) Uani 1 1 d . . . . .
Cl Cl 0.56006(5) 0.77708(5) 0.64088(3) 0.02514(11) Uani 1 1 d . . . . .
C1 C 0.1006(2) 0.2888(3) 0.51925(11) 0.0358(6) Uani 1 1 d . . . . .
H1 H 0.038036 0.215439 0.506547 0.043 Uiso 0.468(3) 1 calc R U P A 2
C2 C 0.0810(2) 0.4124(3) 0.56112(12) 0.0339(6) Uani 1 1 d . . . . .
H2 H 0.004164 0.436435 0.582193 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1981(2) 0.4941(3) 0.56567(15) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.212955 0.584024 0.589877 0.047 Uiso 0.532(3) 1 calc R U P A 1
C4 C 0.2896(2) 0.4183(3) 0.52774(13) 0.0370(6) Uani 1 1 d . . . . .
H4 H 0.375960 0.448431 0.522789 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2305(2) 0.2919(3) 0.49906(11) 0.0374(6) Uani 1 1 d . . . . .
H5 H 0.269219 0.221186 0.471280 0.045 Uiso 1 1 calc R U . . .
C6 C 0.38177(17) 0.2300(2) 0.67303(9) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.32120(19) 0.1013(2) 0.64281(10) 0.0183(4) Uani 1 1 d . . . . .
H7 H 0.361591 0.028815 0.616731 0.022 Uiso 1 1 calc R U . . .
C8 C 0.19017(19) 0.1015(2) 0.65875(11) 0.0229(4) Uani 1 1 d . . . . .
H8 H 0.127291 0.029583 0.644367 0.028 Uiso 1 1 calc R U . . .
C9 C 0.16853(19) 0.2268(2) 0.69972(11) 0.0230(4) Uani 1 1 d . . . . .
H9 H 0.089523 0.252301 0.718212 0.028 Uiso 1 1 calc R U . . .
C10 C 0.28573(18) 0.3073(2) 0.70815(10) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.298546 0.396899 0.732801 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0084(4) 0.1977(5) 0.4973(2) 0.0263(7) Uani 0.532(3) 1 d . . P A 1
N1 N -0.0687(4) 0.1160(5) 0.4776(2) 0.0409(7) Uani 0.532(3) 1 d . . P A 1
C11A C 0.2064(4) 0.6255(5) 0.5870(2) 0.0263(7) Uani 0.468(3) 1 d . . P A 2
N1A N 0.2154(4) 0.7420(5) 0.6074(2) 0.0409(7) Uani 0.468(3) 1 d . . P A 2
C12 C 0.61872(19) 0.2340(2) 0.76255(10) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.714227 0.249951 0.763455 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5978(2) 0.0731(2) 0.77885(12) 0.0297(5) Uani 1 1 d . . . . .
H13A H 0.640592 0.049900 0.824747 0.045 Uiso 1 1 calc R U . . .
H13B H 0.634341 0.012155 0.743561 0.045 Uiso 1 1 calc R U . . .
H13C H 0.504849 0.053470 0.778732 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5691(2) 0.3320(3) 0.81846(11) 0.0297(5) Uani 1 1 d . . . . .
H14A H 0.477357 0.311163 0.822652 0.045 Uiso 1 1 calc R U . . .
H14B H 0.579315 0.434945 0.805630 0.045 Uiso 1 1 calc R U . . .
H14C H 0.618589 0.312750 0.863041 0.045 Uiso 1 1 calc R U . . .
C15 C 0.63026(18) 0.1725(2) 0.61486(10) 0.0188(4) Uani 1 1 d . . . . .
H15 H 0.617804 0.067658 0.627720 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5770(2) 0.1931(2) 0.53934(11) 0.0271(5) Uani 1 1 d . . . . .
H16A H 0.587886 0.295558 0.525712 0.041 Uiso 1 1 calc R U . . .
H16B H 0.484932 0.167697 0.534482 0.041 Uiso 1 1 calc R U . . .
H16C H 0.624130 0.129384 0.509328 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7759(2) 0.2057(3) 0.62259(14) 0.0355(6) Uani 1 1 d . . . . .
H17A H 0.820401 0.141632 0.591538 0.053 Uiso 1 1 calc R U . . .
H17B H 0.809992 0.188301 0.670796 0.053 Uiso 1 1 calc R U . . .
H17C H 0.790305 0.308273 0.610354 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2360(5) . ?
Au Cl 2.2890(5) . ?
Fe C2 2.030(2) . ?
Fe C1 2.032(2) . ?
Fe C10 2.0336(19) . ?
Fe C3 2.044(2) . ?
Fe C6 2.0454(18) . ?
Fe C8 2.046(2) . ?
Fe C5 2.051(2) . ?
Fe C9 2.052(2) . ?
Fe C4 2.054(2) . ?
Fe C7 2.0600(19) . ?
P C6 1.7966(19) . ?
P C15 1.8321(19) . ?
P C12 1.844(2) . ?
C1 C11 1.310(5) . ?
C1 C2 1.413(4) . ?
C1 C5 1.433(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.422(4) . ?
C2 H2 0.9500 . ?
C3 C11A 1.268(6) . ?
C3 C4 1.426(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C6 C10 1.436(3) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N1 1.136(5) . ?
C11A N1A 1.134(6) . ?
C12 C13 1.521(3) . ?
C12 C14 1.524(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(3) . ?
C15 C17 1.536(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
P Au Cl 177.169(18) . . ?
C2 Fe C1 40.71(11) . . ?
C2 Fe C10 120.66(9) . . ?
C1 Fe C10 156.19(9) . . ?
C2 Fe C3 40.86(10) . . ?
C1 Fe C3 67.93(12) . . ?
C10 Fe C3 107.95(11) . . ?
C2 Fe C6 158.52(10) . . ?
C1 Fe C6 160.31(9) . . ?
C10 Fe C6 41.22(7) . . ?
C3 Fe C6 124.23(10) . . ?
C2 Fe C8 120.49(9) . . ?
C1 Fe C8 106.01(10) . . ?
C10 Fe C8 68.39(8) . . ?
C3 Fe C8 157.60(9) . . ?
C6 Fe C8 68.54(8) . . ?
C2 Fe C5 69.13(10) . . ?
C1 Fe C5 41.10(9) . . ?
C10 Fe C5 161.23(9) . . ?
C3 Fe C5 67.99(12) . . ?
C6 Fe C5 124.69(8) . . ?
C8 Fe C5 122.55(11) . . ?
C2 Fe C9 104.66(9) . . ?
C1 Fe C9 120.21(9) . . ?
C10 Fe C9 40.61(8) . . ?
C3 Fe C9 122.33(10) . . ?
C6 Fe C9 68.74(8) . . ?
C8 Fe C9 40.52(9) . . ?
C5 Fe C9 157.31(10) . . ?
C2 Fe C4 68.89(9) . . ?
C1 Fe C4 67.92(10) . . ?
C10 Fe C4 125.27(10) . . ?
C3 Fe C4 40.72(10) . . ?
C6 Fe C4 110.02(8) . . ?
C8 Fe C4 159.04(10) . . ?
C5 Fe C4 39.82(11) . . ?
C9 Fe C4 160.07(11) . . ?
C2 Fe C7 157.47(9) . . ?
C1 Fe C7 122.94(10) . . ?
C10 Fe C7 68.70(8) . . ?
C3 Fe C7 160.82(9) . . ?
C6 Fe C7 40.85(8) . . ?
C8 Fe C7 40.42(8) . . ?
C5 Fe C7 108.74(10) . . ?
C9 Fe C7 68.24(8) . . ?
C4 Fe C7 124.73(9) . . ?
C6 P C15 108.46(9) . . ?
C6 P C12 104.72(9) . . ?
C15 P C12 105.07(9) . . ?
C6 P Au 109.96(6) . . ?
C15 P Au 115.43(7) . . ?
C12 P Au 112.55(7) . . ?
C11 C1 C2 123.7(3) . . ?
C11 C1 C5 127.1(3) . . ?
C2 C1 C5 108.9(2) . . ?
C11 C1 Fe 131.9(3) . . ?
C2 C1 Fe 69.58(13) . . ?
C5 C1 Fe 70.18(13) . . ?
C2 C1 H1 125.6 . . ?
C5 C1 H1 125.6 . . ?
Fe C1 H1 126.3 . . ?
C1 C2 C3 106.9(2) . . ?
C1 C2 Fe 69.71(13) . . ?
C3 C2 Fe 70.08(13) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Fe C2 H2 125.2 . . ?
C11A C3 C2 123.3(3) . . ?
C11A C3 C4 126.6(3) . . ?
C2 C3 C4 108.4(3) . . ?
C11A C3 Fe 138.1(3) . . ?
C2 C3 Fe 69.05(13) . . ?
C4 C3 Fe 70.01(13) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.7 . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 Fe 70.01(13) . . ?
C3 C4 Fe 69.27(13) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.4(2) . . ?
C4 C5 Fe 70.18(13) . . ?
C1 C5 Fe 68.72(12) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 107.26(16) . . ?
C7 C6 P 129.38(15) . . ?
C10 C6 P 123.21(15) . . ?
C7 C6 Fe 70.12(11) . . ?
C10 C6 Fe 68.95(10) . . ?
P C6 Fe 129.42(10) . . ?
C8 C7 C6 107.82(18) . . ?
C8 C7 Fe 69.27(11) . . ?
C6 C7 Fe 69.03(11) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 127.2 . . ?
C7 C8 C9 108.73(18) . . ?
C7 C8 Fe 70.31(11) . . ?
C9 C8 Fe 69.95(12) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe C8 H8 125.7 . . ?
C10 C9 C8 107.87(17) . . ?
C10 C9 Fe 69.01(11) . . ?
C8 C9 Fe 69.53(11) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 108.30(18) . . ?
C9 C10 Fe 70.39(11) . . ?
C6 C10 Fe 69.83(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 125.5 . . ?
N1 C11 C1 177.8(5) . . ?
N1A C11A C3 178.5(6) . . ?
C13 C12 C14 110.92(18) . . ?
C13 C12 P 112.94(15) . . ?
C14 C12 P 111.06(14) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
P C12 H12 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.00(18) . . ?
C16 C15 P 112.82(14) . . ?
C17 C15 P 109.51(15) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
P C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_ob257b
_database_code_depnum_ccdc_archive 'CCDC 1909795'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Au2 Fe2 N2 O4 P2, 2(F6 Sb)'
_chemical_formula_sum            'C38 H28 Au2 F12 Fe2 N2 O4 P2 Sb2'
_chemical_formula_weight         1615.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.1821(3)
_cell_length_b                   20.4012(6)
_cell_length_c                   12.1762(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.0180(10)
_cell_angle_gamma                90
_cell_volume                     2203.01(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_F_000             1504

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    8.650
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            39498
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5069
_reflns_number_gt                4704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+3.3488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00089(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5069
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0354
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Au Au 0.22388(2) 0.47649(2) 0.49392(2) 0.01750(4) Uani 1 1 d . . . . .
Fe Fe 0.50053(4) 0.32332(2) 0.74664(3) 0.01509(8) Uani 1 1 d . . . . .
P P 0.16722(7) 0.39893(3) 0.60314(6) 0.01515(13) Uani 1 1 d . . . . .
O1 O -0.0950(2) 0.38950(9) 0.43841(17) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.0870(2) 0.39031(10) 0.80257(17) 0.0282(5) Uani 1 1 d . . . . .
N N 0.7318(3) 0.45575(11) 0.6154(2) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.6691(3) 0.39006(13) 0.7759(2) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.7271(3) 0.32656(14) 0.8173(2) 0.0222(6) Uani 1 1 d . . . . .
H2 H 0.800928 0.301829 0.793204 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6526(3) 0.30826(16) 0.9009(2) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.668614 0.268655 0.943410 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5506(4) 0.35836(17) 0.9111(2) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.486922 0.357884 0.961377 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5589(3) 0.40938(14) 0.8341(2) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.502190 0.448891 0.823137 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2944(3) 0.33134(12) 0.6347(2) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.4065(3) 0.31589(13) 0.5755(2) 0.0176(5) Uani 1 1 d . . . . .
H7 H 0.431778 0.341670 0.518136 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4726(3) 0.25526(13) 0.6182(2) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.549749 0.233151 0.593772 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4045(3) 0.23302(13) 0.7035(3) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.428892 0.193794 0.746337 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2934(3) 0.27964(13) 0.7138(2) 0.0212(6) Uani 1 1 d . . . . .
H10 H 0.229977 0.276874 0.764127 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7056(3) 0.42593(12) 0.6871(2) 0.0170(5) Uani 1 1 d . . . . .
C12 C -0.0073(3) 0.35990(13) 0.5341(2) 0.0188(5) Uani 1 1 d . . . . .
C13 C -0.0773(3) 0.30550(15) 0.5576(3) 0.0266(6) Uani 1 1 d . . . . .
H13 H -0.040759 0.276083 0.619072 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2159(3) 0.30068(15) 0.4730(3) 0.0262(6) Uani 1 1 d . . . . .
H14 H -0.290197 0.267505 0.466763 0.031 Uiso 1 1 calc R U . . .
C15 C -0.2214(3) 0.35182(14) 0.4040(2) 0.0236(6) Uani 1 1 d . . . . .
H15 H -0.302561 0.360857 0.339509 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1438(3) 0.43106(13) 0.7338(2) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.1765(4) 0.48995(16) 0.7827(3) 0.0353(8) Uani 1 1 d . . . . .
H17 H 0.216253 0.526734 0.752401 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1398(4) 0.48635(18) 0.8897(3) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.151239 0.520188 0.944921 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0865(4) 0.42649(18) 0.8968(3) 0.0349(8) Uani 1 1 d . . . . .
H19 H 0.052356 0.410838 0.959273 0.042 Uiso 1 1 calc R U . . .
Sb Sb 0.64632(2) 0.62092(2) 0.77279(2) 0.01703(5) Uani 1 1 d . . . . .
F1 F 0.54768(18) 0.57780(8) 0.63761(13) 0.0243(3) Uani 1 1 d . . . . .
F2 F 0.5457(2) 0.69903(8) 0.71579(15) 0.0303(4) Uani 1 1 d . . . . .
F3 F 0.4849(2) 0.59833(10) 0.83289(15) 0.0344(4) Uani 1 1 d . . . . .
F4 F 0.7478(2) 0.54413(9) 0.83136(15) 0.0373(5) Uani 1 1 d . . . . .
F5 F 0.8032(2) 0.64434(10) 0.70871(16) 0.0385(5) Uani 1 1 d . . . . .
F6 F 0.7391(2) 0.66543(8) 0.90796(14) 0.0290(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au N 2.032(2) 3_666 ?
Au P 2.2140(6) . ?
Fe C1 2.022(3) . ?
Fe C6 2.032(3) . ?
Fe C2 2.036(3) . ?
Fe C7 2.044(3) . ?
Fe C10 2.044(3) . ?
Fe C9 2.051(3) . ?
Fe C5 2.051(3) . ?
Fe C3 2.053(3) . ?
Fe C8 2.057(3) . ?
Fe C4 2.063(3) . ?
P C6 1.783(3) . ?
P C16 1.784(3) . ?
P C12 1.791(3) . ?
O1 C15 1.365(3) . ?
O1 C12 1.373(3) . ?
O2 C19 1.365(4) . ?
O2 C16 1.375(3) . ?
N C11 1.140(3) . ?
C1 C11 1.416(3) . ?
C1 C5 1.433(4) . ?
C1 C2 1.441(4) . ?
C2 C3 1.416(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.430(4) . ?
C6 C7 1.437(3) . ?
C7 C8 1.416(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.350(4) . ?
C13 C14 1.418(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.332(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.340(4) . ?
C17 C18 1.430(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.327(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Sb F4 1.8672(18) . ?
Sb F5 1.8692(17) . ?
Sb F3 1.8723(16) . ?
Sb F1 1.8790(15) . ?
Sb F6 1.8795(16) . ?
Sb F2 1.8821(16) . ?

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
N Au P 176.20(7) 3_666 . ?
C1 Fe C6 126.95(10) . . ?
C1 Fe C2 41.60(11) . . ?
C6 Fe C2 162.35(10) . . ?
C1 Fe C7 109.34(10) . . ?
C6 Fe C7 41.28(10) . . ?
C2 Fe C7 123.26(11) . . ?
C1 Fe C10 163.49(11) . . ?
C6 Fe C10 41.06(10) . . ?
C2 Fe C10 153.39(11) . . ?
C7 Fe C10 69.05(11) . . ?
C1 Fe C9 155.27(11) . . ?
C6 Fe C9 68.70(11) . . ?
C2 Fe C9 117.49(11) . . ?
C7 Fe C9 68.42(11) . . ?
C10 Fe C9 40.71(10) . . ?
C1 Fe C5 41.17(10) . . ?
C6 Fe C5 110.59(11) . . ?
C2 Fe C5 69.64(12) . . ?
C7 Fe C5 125.25(11) . . ?
C10 Fe C5 125.41(11) . . ?
C9 Fe C5 159.87(11) . . ?
C1 Fe C3 68.38(11) . . ?
C6 Fe C3 156.95(11) . . ?
C2 Fe C3 40.53(11) . . ?
C7 Fe C3 158.32(12) . . ?
C10 Fe C3 119.45(11) . . ?
C9 Fe C3 104.21(12) . . ?
C5 Fe C3 68.21(12) . . ?
C1 Fe C8 121.82(10) . . ?
C6 Fe C8 68.52(10) . . ?
C2 Fe C8 104.80(11) . . ?
C7 Fe C8 40.39(10) . . ?
C10 Fe C8 68.33(11) . . ?
C9 Fe C8 40.39(11) . . ?
C5 Fe C8 159.50(11) . . ?
C3 Fe C8 121.06(12) . . ?
C1 Fe C4 68.14(11) . . ?
C6 Fe C4 123.89(12) . . ?
C2 Fe C4 68.42(12) . . ?
C7 Fe C4 160.80(12) . . ?
C10 Fe C4 107.65(12) . . ?
C9 Fe C4 122.21(12) . . ?
C5 Fe C4 40.26(12) . . ?
C3 Fe C4 40.16(13) . . ?
C8 Fe C4 157.59(12) . . ?
C6 P C16 108.38(12) . . ?
C6 P C12 102.33(12) . . ?
C16 P C12 106.34(12) . . ?
C6 P Au 116.08(8) . . ?
C16 P Au 111.98(9) . . ?
C12 P Au 110.90(9) . . ?
C15 O1 C12 106.1(2) . . ?
C19 O2 C16 105.6(2) . . ?
C11 N Au 169.3(2) . 3_666 ?
C11 C1 C5 124.9(2) . . ?
C11 C1 C2 126.3(2) . . ?
C5 C1 C2 108.6(2) . . ?
C11 C1 Fe 122.38(19) . . ?
C5 C1 Fe 70.50(16) . . ?
C2 C1 Fe 69.72(15) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 Fe 70.36(17) . . ?
C1 C2 Fe 68.68(15) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 109.1(3) . . ?
C4 C3 Fe 70.30(17) . . ?
C2 C3 Fe 69.10(16) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 Fe 69.54(17) . . ?
C5 C4 Fe 69.44(16) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 106.9(3) . . ?
C4 C5 Fe 70.30(17) . . ?
C1 C5 Fe 68.32(15) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 126.4 . . ?
C10 C6 C7 107.8(2) . . ?
C10 C6 P 126.70(19) . . ?
C7 C6 P 125.16(19) . . ?
C10 C6 Fe 69.91(15) . . ?
C7 C6 Fe 69.79(15) . . ?
P C6 Fe 130.62(15) . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 Fe 70.31(16) . . ?
C6 C7 Fe 68.92(15) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.1 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 69.30(15) . . ?
C9 C8 Fe 69.57(16) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe 70.04(15) . . ?
C10 C9 Fe 69.39(15) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.7(2) . . ?
C9 C10 Fe 69.91(15) . . ?
C6 C10 Fe 69.03(15) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.5 . . ?
N C11 C1 178.3(3) . . ?
C13 C12 O1 109.6(2) . . ?
C13 C12 P 133.1(2) . . ?
O1 C12 P 117.32(19) . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
C15 C14 C13 106.5(3) . . ?
C15 C14 H14 126.7 . . ?
C13 C14 H14 126.7 . . ?
C14 C15 O1 110.9(3) . . ?
C14 C15 H15 124.5 . . ?
O1 C15 H15 124.5 . . ?
C17 C16 O2 110.4(2) . . ?
C17 C16 P 131.4(2) . . ?
O2 C16 P 118.2(2) . . ?
C16 C17 C18 106.3(3) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
C19 C18 C17 106.5(3) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C18 C19 O2 111.2(3) . . ?
C18 C19 H19 124.4 . . ?
O2 C19 H19 124.4 . . ?
F4 Sb F5 90.67(9) . . ?
F4 Sb F3 90.65(9) . . ?
F5 Sb F3 178.24(9) . . ?
F4 Sb F1 91.22(7) . . ?
F5 Sb F1 90.15(8) . . ?
F3 Sb F1 88.65(7) . . ?
F4 Sb F6 90.17(8) . . ?
F5 Sb F6 91.07(8) . . ?
F3 Sb F6 90.09(8) . . ?
F1 Sb F6 178.14(7) . . ?
F4 Sb F2 179.10(8) . . ?
F5 Sb F2 89.26(9) . . ?
F3 Sb F2 89.43(8) . . ?
F1 Sb F2 89.68(7) . . ?
F6 Sb F2 88.94(8) . . ?

_refine_diff_density_max         1.462
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_mo_ob218a
_database_code_depnum_ccdc_archive 'CCDC 1909793'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Au Cl Fe N O2 P'
_chemical_formula_sum            'C19 H14 Au Cl Fe N O2 P'
_chemical_formula_weight         607.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.8892(4)
_cell_length_b                   8.6369(3)
_cell_length_c                   20.4246(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.2310(10)
_cell_angle_gamma                90
_cell_volume                     1905.63(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_F_000             1152

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    8.688
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23652
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4365
_reflns_number_gt                4125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+1.1467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmpa
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00265(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4365
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_ref         0.0310
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
Au Au 0.68740(2) 0.27334(2) 0.55657(2) 0.01744(3) Uani 1 1 d . . . . .
Cl Cl 0.78953(5) 0.14752(6) 0.48138(3) 0.02717(11) Uani 1 1 d . . . . .
P P 0.59200(5) 0.40741(6) 0.62791(2) 0.01614(10) Uani 1 1 d . . . . .
Fe Fe 0.76651(3) 0.72264(3) 0.61065(2) 0.01897(6) Uani 1 1 d . . . . .
O1 O 0.38468(16) 0.23263(18) 0.62731(12) 0.0427(5) Uani 1 1 d . . . . .
O2 O 0.58991(13) 0.43110(17) 0.76015(7) 0.0228(3) Uani 1 1 d . . . . .
N N 0.97341(19) 1.1181(3) 0.65858(11) 0.0390(5) Uani 1 1 d . . . . .
C1 C 0.93202(19) 0.8323(3) 0.62749(11) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.9149(2) 0.7719(3) 0.56178(12) 0.0259(5) Uani 1 1 d . . . . .
H2 H 0.9129 0.8298 0.5221 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9014(2) 0.6092(3) 0.56707(13) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.8888 0.5386 0.5312 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9099(2) 0.5696(3) 0.63474(14) 0.0349(6) Uani 1 1 d . . . . .
H4 H 0.9041 0.4679 0.6518 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9284(2) 0.7065(3) 0.67282(13) 0.0316(5) Uani 1 1 d . . . . .
H5 H 0.9368 0.7135 0.7196 0.038 Uiso 1 1 calc R U . . .
C6 C 0.60428(17) 0.6119(2) 0.61686(10) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.62180(19) 0.7312(2) 0.66604(12) 0.0227(4) Uani 1 1 d . . . . .
H7 H 0.6260 0.7177 0.7124 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6317(2) 0.8742(2) 0.63184(13) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.6446 0.9731 0.6520 0.035 Uiso 1 1 calc R U . . .
C9 C 0.61906(19) 0.8447(3) 0.56315(12) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.6212 0.9201 0.5295 0.033 Uiso 1 1 calc R U . . .
C10 C 0.60260(19) 0.6831(2) 0.55330(11) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.5923 0.6312 0.5120 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9530(2) 0.9922(3) 0.64456(12) 0.0287(5) Uani 1 1 d . . . . .
C12 C 0.42817(18) 0.3804(2) 0.62281(10) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.3326(2) 0.4799(3) 0.61257(12) 0.0301(5) Uani 1 1 d . . . . .
H13 H 0.3375 0.5887 0.6065 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2226(2) 0.3907(3) 0.61266(13) 0.0359(6) Uani 1 1 d . . . . .
H14 H 0.1400 0.4284 0.6075 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2583(2) 0.2452(3) 0.62135(18) 0.0465(8) Uani 1 1 d . . . . .
H15 H 0.2035 0.1602 0.6232 0.056 Uiso 1 1 calc R U . . .
C16 C 0.65036(19) 0.3675(2) 0.71152(10) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.7507(2) 0.2869(2) 0.73874(11) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.8074 0.2316 0.7158 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7545(2) 0.3013(3) 0.80832(11) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.8147 0.2583 0.8410 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6560(2) 0.3878(3) 0.81861(10) 0.0243(4) Uani 1 1 d . . . . .
H19 H 0.6351 0.4151 0.8609 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2190(5) . ?
Au Cl 2.2815(5) . ?
P C16 1.779(2) . ?
P C6 1.788(2) . ?
P C12 1.789(2) . ?
Fe C6 2.0268(19) . ?
Fe C1 2.027(2) . ?
Fe C10 2.037(2) . ?
Fe C5 2.044(2) . ?
Fe C2 2.048(2) . ?
Fe C7 2.054(2) . ?
Fe C8 2.054(2) . ?
Fe C4 2.058(2) . ?
Fe C9 2.059(2) . ?
Fe C3 2.059(2) . ?
O1 C12 1.368(2) . ?
O1 C15 1.370(3) . ?
O2 C19 1.366(2) . ?
O2 C16 1.373(2) . ?
N C11 1.139(3) . ?
C1 C2 1.430(3) . ?
C1 C5 1.432(3) . ?
C1 C11 1.435(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.430(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.346(3) . ?
C13 C14 1.424(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.321(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.354(3) . ?
C17 C18 1.422(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.346(3) . ?
C18 H18 0.9500 . ?
C19 H19 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
P Au Cl 176.970(19) . . ?
C16 P C6 106.79(9) . . ?
C16 P C12 105.29(10) . . ?
C6 P C12 102.20(9) . . ?
C16 P Au 112.90(7) . . ?
C6 P Au 112.59(7) . . ?
C12 P Au 116.07(7) . . ?
C6 Fe C1 166.75(9) . . ?
C6 Fe C10 41.34(8) . . ?
C1 Fe C10 150.72(9) . . ?
C6 Fe C5 128.27(9) . . ?
C1 Fe C5 41.18(9) . . ?
C10 Fe C5 166.14(9) . . ?
C6 Fe C2 151.15(9) . . ?
C1 Fe C2 41.09(9) . . ?
C10 Fe C2 116.27(9) . . ?
C5 Fe C2 69.22(10) . . ?
C6 Fe C7 41.16(8) . . ?
C1 Fe C7 128.13(9) . . ?
C10 Fe C7 69.22(9) . . ?
C5 Fe C7 108.78(10) . . ?
C2 Fe C7 165.53(9) . . ?
C6 Fe C8 68.63(8) . . ?
C1 Fe C8 108.08(9) . . ?
C10 Fe C8 68.29(9) . . ?
C5 Fe C8 119.76(10) . . ?
C2 Fe C8 126.81(9) . . ?
C7 Fe C8 40.76(8) . . ?
C6 Fe C4 108.85(8) . . ?
C1 Fe C4 68.16(9) . . ?
C10 Fe C4 127.83(10) . . ?
C5 Fe C4 40.38(10) . . ?
C2 Fe C4 68.19(9) . . ?
C7 Fe C4 120.21(10) . . ?
C8 Fe C4 154.20(11) . . ?
C6 Fe C9 68.71(8) . . ?
C1 Fe C9 117.69(9) . . ?
C10 Fe C9 40.53(9) . . ?
C5 Fe C9 152.67(10) . . ?
C2 Fe C9 106.28(9) . . ?
C7 Fe C9 68.55(9) . . ?
C8 Fe C9 40.27(10) . . ?
C4 Fe C9 164.79(11) . . ?
C6 Fe C3 118.52(9) . . ?
C1 Fe C3 68.18(9) . . ?
C10 Fe C3 107.03(10) . . ?
C5 Fe C3 68.25(10) . . ?
C2 Fe C3 40.41(9) . . ?
C7 Fe C3 153.36(9) . . ?
C8 Fe C3 164.24(10) . . ?
C4 Fe C3 40.22(10) . . ?
C9 Fe C3 126.62(10) . . ?
C12 O1 C15 105.79(18) . . ?
C19 O2 C16 105.96(16) . . ?
C2 C1 C5 108.6(2) . . ?
C2 C1 C11 125.2(2) . . ?
C5 C1 C11 126.1(2) . . ?
C2 C1 Fe 70.25(12) . . ?
C5 C1 Fe 70.04(12) . . ?
C11 C1 Fe 127.01(16) . . ?
C3 C2 C1 107.0(2) . . ?
C3 C2 Fe 70.22(13) . . ?
C1 C2 Fe 68.66(12) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 Fe 69.84(13) . . ?
C2 C3 Fe 69.38(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.8(2) . . ?
C3 C4 Fe 69.94(13) . . ?
C5 C4 Fe 69.27(13) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 126.8 . . ?
C4 C5 C1 107.0(2) . . ?
C4 C5 Fe 70.34(13) . . ?
C1 C5 Fe 68.78(12) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 125.9 . . ?
C10 C6 C7 108.16(18) . . ?
C10 C6 P 123.01(16) . . ?
C7 C6 P 128.79(16) . . ?
C10 C6 Fe 69.70(11) . . ?
C7 C6 Fe 70.42(12) . . ?
P C6 Fe 123.62(10) . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 Fe 69.62(13) . . ?
C6 C7 Fe 68.42(12) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
Fe C7 H7 126.9 . . ?
C9 C8 C7 108.9(2) . . ?
C9 C8 Fe 70.06(13) . . ?
C7 C8 Fe 69.62(12) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.22(19) . . ?
C8 C9 Fe 69.67(12) . . ?
C10 C9 Fe 68.90(11) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 127.1 . . ?
C9 C10 C6 107.84(19) . . ?
C9 C10 Fe 70.57(12) . . ?
C6 C10 Fe 68.96(11) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.0 . . ?
N C11 C1 177.9(3) . . ?
C13 C12 O1 109.79(18) . . ?
C13 C12 P 132.22(17) . . ?
O1 C12 P 117.95(15) . . ?
C12 C13 C14 106.8(2) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
C15 C14 C13 106.3(2) . . ?
C15 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
C14 C15 O1 111.3(2) . . ?
C14 C15 H15 124.4 . . ?
O1 C15 H15 124.4 . . ?
C17 C16 O2 110.11(18) . . ?
C17 C16 P 131.74(17) . . ?
O2 C16 P 118.10(14) . . ?
C16 C17 C18 106.64(19) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 H17 126.7 . . ?
C19 C18 C17 106.31(19) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
C18 C19 O2 110.97(19) . . ?
C18 C19 H19 124.5 . . ?
O2 C19 H19 124.5 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_ob217
_database_code_depnum_ccdc_archive 'CCDC 1909792'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H30 Au Cl Fe N P'
_chemical_formula_sum            'C23 H30 Au Cl Fe N P'
_chemical_formula_weight         639.71

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.0034(5)
_cell_length_b                   14.2805(8)
_cell_length_c                   17.7023(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_volume                     2242.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8379
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    7.383
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            15883
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5157
_reflns_number_gt                4604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+0.7724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5157
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0359
_refine_ls_wR_factor_gt          0.0348
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Au Au 0.26755(2) 0.80515(2) 0.77447(2) 0.01258(3) Uani 1 1 d . . . . .
Fe Fe 0.25317(4) 0.62560(2) 0.58039(2) 0.01401(8) Uani 1 1 d . . . . .
P P 0.35876(7) 0.65951(4) 0.78025(3) 0.01069(12) Uani 1 1 d . . . . .
Cl Cl 0.19236(8) 0.95814(4) 0.76460(5) 0.03135(17) Uani 1 1 d . . . . .
N N 0.6918(3) 0.66085(17) 0.54173(13) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.4052(3) 0.68842(17) 0.52385(14) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.2940(3) 0.63917(18) 0.47084(15) 0.0251(6) Uani 1 1 d . . . . .
H2 H 0.312459 0.589540 0.437943 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1525(3) 0.67775(19) 0.47642(16) 0.0292(7) Uani 1 1 d . . . . .
H3 H 0.058574 0.658617 0.447531 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1732(3) 0.74983(18) 0.53224(17) 0.0270(6) Uani 1 1 d . . . . .
H4 H 0.095450 0.786885 0.547062 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3288(3) 0.75750(17) 0.56226(15) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.374265 0.800179 0.600539 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2841(3) 0.59433(15) 0.69525(13) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.1275(3) 0.59655(17) 0.66261(14) 0.0171(5) Uani 1 1 d . . . . .
H7 H 0.053951 0.636806 0.677821 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1007(3) 0.52847(17) 0.60373(15) 0.0218(6) Uani 1 1 d . . . . .
H8 H 0.006024 0.514703 0.572943 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2397(3) 0.48441(17) 0.59867(15) 0.0232(6) Uani 1 1 d . . . . .
H9 H 0.254492 0.436266 0.563681 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3530(3) 0.52469(15) 0.65494(14) 0.0162(5) Uani 1 1 d . . . . .
H10 H 0.456732 0.508148 0.664168 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5645(3) 0.67214(17) 0.53460(15) 0.0216(6) Uani 1 1 d . . . . .
C12 C 0.3146(3) 0.58613(15) 0.85913(13) 0.0127(5) Uani 1 1 d . . . . .
H12 H 0.362681 0.616152 0.908330 0.015 Uiso 1 1 calc R U . . .
C13 C 0.3782(3) 0.48673(17) 0.85837(16) 0.0227(6) Uani 1 1 d . . . . .
H13A H 0.489222 0.489834 0.863001 0.027 Uiso 1 1 calc R U . . .
H13B H 0.337328 0.456340 0.808879 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3376(3) 0.42779(18) 0.92422(17) 0.0264(6) Uani 1 1 d . . . . .
H14A H 0.373827 0.362900 0.919842 0.032 Uiso 1 1 calc R U . . .
H14B H 0.389364 0.453711 0.973665 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1693(3) 0.42626(16) 0.92371(15) 0.0186(5) Uani 1 1 d . . . . .
H15A H 0.148366 0.391097 0.968914 0.022 Uiso 1 1 calc R U . . .
H15B H 0.118251 0.393619 0.877063 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1070(3) 0.52488(16) 0.92535(16) 0.0237(6) Uani 1 1 d . . . . .
H16A H 0.150322 0.555324 0.974456 0.028 Uiso 1 1 calc R U . . .
H16B H -0.003794 0.522040 0.922098 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1446(3) 0.58278(17) 0.85895(16) 0.0211(6) Uani 1 1 d . . . . .
H17A H 0.106278 0.647322 0.862528 0.025 Uiso 1 1 calc R U . . .
H17B H 0.093260 0.555444 0.809953 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5647(3) 0.66200(16) 0.79162(13) 0.0124(5) Uani 1 1 d . . . . .
H18 H 0.603186 0.596253 0.792373 0.015 Uiso 1 1 calc R U . . .
C19 C 0.6148(3) 0.71478(17) 0.72495(14) 0.0159(5) Uani 1 1 d . . . . .
H19A H 0.577348 0.681474 0.676359 0.019 Uiso 1 1 calc R U . . .
H19B H 0.570128 0.778302 0.721255 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7868(3) 0.72267(17) 0.73593(15) 0.0176(5) Uani 1 1 d . . . . .
H20A H 0.831453 0.659309 0.736192 0.021 Uiso 1 1 calc R U . . .
H20B H 0.815695 0.758170 0.692667 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8475(3) 0.77193(17) 0.81075(15) 0.0180(5) Uani 1 1 d . . . . .
H21A H 0.808699 0.836902 0.808962 0.022 Uiso 1 1 calc R U . . .
H21B H 0.958924 0.774728 0.817828 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8002(3) 0.72026(19) 0.87791(15) 0.0212(6) Uani 1 1 d . . . . .
H22A H 0.836641 0.755128 0.925861 0.025 Uiso 1 1 calc R U . . .
H22B H 0.847674 0.657529 0.882644 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6294(3) 0.70941(17) 0.86785(14) 0.0165(5) Uani 1 1 d . . . . .
H23A H 0.582640 0.771921 0.869812 0.020 Uiso 1 1 calc R U . . .
H23B H 0.603628 0.671608 0.910676 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2319(6) . ?
Au Cl 2.2851(6) . ?
Fe C7 2.034(2) . ?
Fe C1 2.038(2) . ?
Fe C8 2.043(2) . ?
Fe C2 2.044(3) . ?
Fe C4 2.045(3) . ?
Fe C3 2.047(3) . ?
Fe C5 2.047(2) . ?
Fe C9 2.049(2) . ?
Fe C6 2.053(2) . ?
Fe C10 2.054(2) . ?
P C6 1.798(2) . ?
P C18 1.831(2) . ?
P C12 1.843(2) . ?
N C11 1.142(3) . ?
C1 C11 1.433(4) . ?
C1 C2 1.433(4) . ?
C1 C5 1.439(3) . ?
C2 C3 1.407(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.427(3) . ?
C6 C7 1.429(3) . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.530(3) . ?
C12 C13 1.532(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(3) . ?
C18 C23 1.532(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.531(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
P Au Cl 175.06(2) . . ?
C7 Fe C1 160.86(10) . . ?
C7 Fe C8 40.62(10) . . ?
C1 Fe C8 158.40(10) . . ?
C7 Fe C2 155.66(11) . . ?
C1 Fe C2 41.11(10) . . ?
C8 Fe C2 119.54(11) . . ?
C7 Fe C4 106.01(11) . . ?
C1 Fe C4 68.37(11) . . ?
C8 Fe C4 118.22(11) . . ?
C2 Fe C4 68.30(12) . . ?
C7 Fe C3 120.18(11) . . ?
C1 Fe C3 68.23(11) . . ?
C8 Fe C3 102.71(11) . . ?
C2 Fe C3 40.23(11) . . ?
C4 Fe C3 40.52(11) . . ?
C7 Fe C5 122.74(10) . . ?
C1 Fe C5 41.25(10) . . ?
C8 Fe C5 155.46(11) . . ?
C2 Fe C5 69.21(11) . . ?
C4 Fe C5 40.45(10) . . ?
C3 Fe C5 68.41(11) . . ?
C7 Fe C9 68.35(10) . . ?
C1 Fe C9 125.01(10) . . ?
C8 Fe C9 40.53(11) . . ?
C2 Fe C9 105.57(11) . . ?
C4 Fe C9 153.32(11) . . ?
C3 Fe C9 118.10(11) . . ?
C5 Fe C9 163.86(11) . . ?
C7 Fe C6 40.93(9) . . ?
C1 Fe C6 126.45(10) . . ?
C8 Fe C6 68.49(10) . . ?
C2 Fe C6 160.76(11) . . ?
C4 Fe C6 125.41(11) . . ?
C3 Fe C6 158.93(11) . . ?
C5 Fe C6 111.30(10) . . ?
C9 Fe C6 68.36(10) . . ?
C7 Fe C10 68.46(10) . . ?
C1 Fe C10 111.59(10) . . ?
C8 Fe C10 68.19(10) . . ?
C2 Fe C10 123.08(10) . . ?
C4 Fe C10 163.82(11) . . ?
C3 Fe C10 155.53(11) . . ?
C5 Fe C10 128.74(10) . . ?
C9 Fe C10 40.46(10) . . ?
C6 Fe C10 40.65(9) . . ?
C6 P C18 109.13(11) . . ?
C6 P C12 103.96(11) . . ?
C18 P C12 105.93(11) . . ?
C6 P Au 111.25(8) . . ?
C18 P Au 110.16(8) . . ?
C12 P Au 116.02(7) . . ?
C11 C1 C2 125.3(2) . . ?
C11 C1 C5 126.7(2) . . ?
C2 C1 C5 108.0(2) . . ?
C11 C1 Fe 127.23(18) . . ?
C2 C1 Fe 69.68(15) . . ?
C5 C1 Fe 69.72(14) . . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 Fe 69.98(16) . . ?
C1 C2 Fe 69.21(14) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 108.7(3) . . ?
C2 C3 Fe 69.79(15) . . ?
C4 C3 Fe 69.66(15) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 126.5 . . ?
C5 C4 C3 108.7(2) . . ?
C5 C4 Fe 69.87(14) . . ?
C3 C4 Fe 69.82(15) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 107.0(2) . . ?
C4 C5 Fe 69.69(15) . . ?
C1 C5 Fe 69.04(13) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 107.3(2) . . ?
C10 C6 P 130.34(19) . . ?
C7 C6 P 121.83(18) . . ?
C10 C6 Fe 69.68(13) . . ?
C7 C6 Fe 68.82(13) . . ?
P C6 Fe 133.11(12) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe 70.02(14) . . ?
C6 C7 Fe 70.25(14) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.5 . . ?
C7 C8 C9 108.1(2) . . ?
C7 C8 Fe 69.36(14) . . ?
C9 C8 Fe 69.96(14) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe 69.51(14) . . ?
C10 C9 Fe 69.95(13) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe 69.59(14) . . ?
C6 C10 Fe 69.67(13) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.4 . . ?
N C11 C1 178.2(3) . . ?
C17 C12 C13 110.26(19) . . ?
C17 C12 P 111.25(16) . . ?
C13 C12 P 112.97(16) . . ?
C17 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
P C12 H12 107.4 . . ?
C12 C13 C14 111.3(2) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.9(2) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.1(2) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C12 111.7(2) . . ?
C16 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C23 110.10(19) . . ?
C19 C18 P 110.60(16) . . ?
C23 C18 P 109.22(15) . . ?
C19 C18 H18 109.0 . . ?
C23 C18 H18 109.0 . . ?
P C18 H18 109.0 . . ?
C20 C19 C18 111.3(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.5(2) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.5(2) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.7(2) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C18 111.7(2) . . ?
C22 C23 H23A 109.3 . . ?
C18 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_ob167b3
_database_code_depnum_ccdc_archive 'CCDC 1909790'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Br2 Fe2 N2'
_chemical_formula_sum            'C22 H16 Br2 Fe2 N2'
_chemical_formula_weight         579.89

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.7570(4)
_cell_length_b                   10.0313(3)
_cell_length_c                   14.6288(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.8090(10)
_cell_angle_gamma                90
_cell_volume                     1887.10(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    5.783
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.440
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            27109
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4317
_reflns_number_gt                4005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek,2017)'
_computing_publication_material  'PLATON (Spek,2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+1.0976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.31411(2) 0.52438(2) 0.61188(2) 0.01992(5) Uani 1 1 d . . . . .
Br2 Br 0.30124(2) 0.23844(2) 0.09315(2) 0.01385(5) Uani 1 1 d . . . . .
Fe1 Fe 0.17426(2) 0.21683(2) 0.56935(2) 0.00826(6) Uani 1 1 d . . . . .
Fe2 Fe 0.39783(2) 0.26546(2) 0.34764(2) 0.00803(6) Uani 1 1 d . . . . .
N1 N 0.46883(11) 0.23232(14) 0.63387(10) 0.0112(3) Uani 1 1 d . . . . .
N2 N 0.44925(13) 0.27676(18) 0.79353(11) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.29895(12) 0.12401(15) 0.54974(11) 0.0088(3) Uani 1 1 d . . . . .
C2 C 0.27471(13) 0.06415(16) 0.62863(12) 0.0113(3) Uani 1 1 d . . . . .
H2 H 0.320008 0.058809 0.694930 0.014 Uiso 1 1 calc R U . . .
C3 C 0.17130(13) 0.01448(16) 0.59004(13) 0.0132(3) Uani 1 1 d . . . . .
H3 H 0.136194 -0.031873 0.625795 0.016 Uiso 1 1 calc R U . . .
C4 C 0.12941(13) 0.04609(16) 0.48871(12) 0.0119(3) Uani 1 1 d . . . . .
H4 H 0.061102 0.025681 0.445492 0.014 Uiso 1 1 calc R U . . .
C5 C 0.20686(12) 0.11328(16) 0.46303(12) 0.0104(3) Uani 1 1 d . . . . .
H5 H 0.199400 0.145534 0.399831 0.012 Uiso 1 1 calc R U . . .
C6 C 0.19868(13) 0.41476(17) 0.60051(13) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.18168(14) 0.34698(18) 0.67889(13) 0.0156(3) Uani 1 1 d . . . . .
H7 H 0.228462 0.341468 0.744641 0.019 Uiso 1 1 calc R U . . .
C8 C 0.08088(14) 0.28904(18) 0.63955(13) 0.0168(4) Uani 1 1 d . . . . .
H8 H 0.047860 0.238533 0.675152 0.020 Uiso 1 1 calc R U . . .
C9 C 0.03766(14) 0.31945(18) 0.53769(13) 0.0166(4) Uani 1 1 d . . . . .
H9 H -0.028607 0.291895 0.493944 0.020 Uiso 1 1 calc R U . . .
C10 C 0.11053(14) 0.39786(17) 0.51293(13) 0.0147(3) Uani 1 1 d . . . . .
H10 H 0.102252 0.432443 0.450152 0.018 Uiso 1 1 calc R U . . .
C11 C 0.40048(12) 0.17683(15) 0.55646(11) 0.0086(3) Uani 1 1 d . . . . .
C12 C 0.45086(13) 0.25317(17) 0.71670(13) 0.0140(3) Uani 1 1 d . . . . .
C21 C 0.43601(12) 0.15802(15) 0.47427(11) 0.0088(3) Uani 1 1 d . . . . .
C22 C 0.39187(12) 0.07241(15) 0.39046(11) 0.0092(3) Uani 1 1 d . . . . .
H22 H 0.330938 0.019604 0.376240 0.011 Uiso 1 1 calc R U . . .
C23 C 0.45612(13) 0.08134(16) 0.33292(12) 0.0111(3) Uani 1 1 d . . . . .
H23 H 0.445256 0.035513 0.273272 0.013 Uiso 1 1 calc R U . . .
C24 C 0.53953(13) 0.17073(16) 0.37997(12) 0.0118(3) Uani 1 1 d . . . . .
H24 H 0.593982 0.194134 0.357318 0.014 Uiso 1 1 calc R U . . .
C25 C 0.52721(13) 0.21862(16) 0.46635(12) 0.0107(3) Uani 1 1 d . . . . .
H25 H 0.571669 0.280239 0.511279 0.013 Uiso 1 1 calc R U . . .
C26 C 0.31793(13) 0.32940(16) 0.21028(12) 0.0117(3) Uani 1 1 d . . . . .
C27 C 0.39828(14) 0.42236(16) 0.25769(12) 0.0131(3) Uani 1 1 d . . . . .
H27 H 0.453735 0.448319 0.237176 0.016 Uiso 1 1 calc R U . . .
C28 C 0.37927(15) 0.46903(17) 0.34217(13) 0.0179(4) Uani 1 1 d . . . . .
H28 H 0.420564 0.531745 0.388371 0.022 Uiso 1 1 calc R U . . .
C29 C 0.28817(15) 0.40568(18) 0.34528(13) 0.0176(4) Uani 1 1 d . . . . .
H29 H 0.258183 0.419104 0.393892 0.021 Uiso 1 1 calc R U . . .
C30 C 0.24917(13) 0.31844(17) 0.26313(13) 0.0140(3) Uani 1 1 d . . . . .
H30 H 0.189021 0.263744 0.246932 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.8896(18) . ?
Br2 C26 1.8819(17) . ?
Fe1 C6 2.0382(17) . ?
Fe1 C2 2.0387(16) . ?
Fe1 C8 2.0412(17) . ?
Fe1 C7 2.0412(17) . ?
Fe1 C9 2.0463(17) . ?
Fe1 C4 2.0466(16) . ?
Fe1 C5 2.0483(16) . ?
Fe1 C3 2.0548(17) . ?
Fe1 C10 2.0575(17) . ?
Fe1 C1 2.0596(16) . ?
Fe2 C26 2.0218(16) . ?
Fe2 C21 2.0440(15) . ?
Fe2 C22 2.0460(16) . ?
Fe2 C30 2.0487(17) . ?
Fe2 C25 2.0515(16) . ?
Fe2 C27 2.0529(16) . ?
Fe2 C29 2.0539(17) . ?
Fe2 C23 2.0550(16) . ?
Fe2 C28 2.0559(17) . ?
Fe2 C24 2.0668(16) . ?
N1 C11 1.311(2) . ?
N1 C12 1.336(2) . ?
N2 C12 1.156(2) . ?
C1 C2 1.441(2) . ?
C1 C5 1.444(2) . ?
C1 C11 1.464(2) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.422(2) . ?
C6 C10 1.427(2) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C21 1.462(2) . ?
C21 C25 1.436(2) . ?
C21 C22 1.442(2) . ?
C22 C23 1.424(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.417(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.423(2) . ?
C26 C27 1.424(2) . ?
C27 C28 1.430(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.420(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(3) . ?
C29 H29 0.9500 . ?
C30 H30 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
C6 Fe1 C2 127.14(7) . . ?
C6 Fe1 C8 67.97(7) . . ?
C2 Fe1 C8 120.35(7) . . ?
C6 Fe1 C7 40.80(7) . . ?
C2 Fe1 C7 108.02(7) . . ?
C8 Fe1 C7 40.80(7) . . ?
C6 Fe1 C9 68.02(7) . . ?
C2 Fe1 C9 154.62(7) . . ?
C8 Fe1 C9 40.88(7) . . ?
C7 Fe1 C9 69.01(7) . . ?
C6 Fe1 C4 159.41(7) . . ?
C2 Fe1 C4 68.68(7) . . ?
C8 Fe1 C4 118.18(7) . . ?
C7 Fe1 C4 155.31(7) . . ?
C9 Fe1 C4 103.06(7) . . ?
C6 Fe1 C5 126.92(7) . . ?
C2 Fe1 C5 69.13(6) . . ?
C8 Fe1 C5 155.34(7) . . ?
C7 Fe1 C5 163.16(7) . . ?
C9 Fe1 C5 120.97(7) . . ?
C4 Fe1 C5 40.57(6) . . ?
C6 Fe1 C3 160.00(7) . . ?
C2 Fe1 C3 40.63(6) . . ?
C8 Fe1 C3 103.16(7) . . ?
C7 Fe1 C3 120.95(7) . . ?
C9 Fe1 C3 117.76(7) . . ?
C4 Fe1 C3 40.58(7) . . ?
C5 Fe1 C3 68.41(7) . . ?
C6 Fe1 C10 40.78(7) . . ?
C2 Fe1 C10 164.06(7) . . ?
C8 Fe1 C10 68.53(7) . . ?
C7 Fe1 C10 69.25(7) . . ?
C9 Fe1 C10 40.45(7) . . ?
C4 Fe1 C10 120.61(7) . . ?
C5 Fe1 C10 108.66(7) . . ?
C3 Fe1 C10 154.56(7) . . ?
C6 Fe1 C1 113.10(7) . . ?
C2 Fe1 C1 41.17(6) . . ?
C8 Fe1 C1 159.18(7) . . ?
C7 Fe1 C1 125.92(7) . . ?
C9 Fe1 C1 159.93(7) . . ?
C4 Fe1 C1 68.70(6) . . ?
C5 Fe1 C1 41.15(6) . . ?
C3 Fe1 C1 68.59(7) . . ?
C10 Fe1 C1 126.90(7) . . ?
C26 Fe2 C21 160.37(7) . . ?
C26 Fe2 C22 122.53(6) . . ?
C21 Fe2 C22 41.30(6) . . ?
C26 Fe2 C30 40.91(7) . . ?
C21 Fe2 C30 124.31(7) . . ?
C22 Fe2 C30 106.87(7) . . ?
C26 Fe2 C25 156.32(7) . . ?
C21 Fe2 C25 41.04(6) . . ?
C22 Fe2 C25 68.97(6) . . ?
C30 Fe2 C25 161.84(7) . . ?
C26 Fe2 C27 40.90(7) . . ?
C21 Fe2 C27 157.95(7) . . ?
C22 Fe2 C27 158.67(7) . . ?
C30 Fe2 C27 69.15(7) . . ?
C25 Fe2 C27 121.26(7) . . ?
C26 Fe2 C29 68.24(7) . . ?
C21 Fe2 C29 109.09(7) . . ?
C22 Fe2 C29 122.97(7) . . ?
C30 Fe2 C29 40.75(7) . . ?
C25 Fe2 C29 125.61(7) . . ?
C27 Fe2 C29 68.51(7) . . ?
C26 Fe2 C23 106.00(7) . . ?
C21 Fe2 C23 68.70(6) . . ?
C22 Fe2 C23 40.62(6) . . ?
C30 Fe2 C23 120.86(7) . . ?
C25 Fe2 C23 68.24(7) . . ?
C27 Fe2 C23 122.12(7) . . ?
C29 Fe2 C23 157.72(7) . . ?
C26 Fe2 C28 68.29(7) . . ?
C21 Fe2 C28 123.19(7) . . ?
C22 Fe2 C28 159.08(7) . . ?
C30 Fe2 C28 68.61(7) . . ?
C25 Fe2 C28 108.59(7) . . ?
C27 Fe2 C28 40.73(7) . . ?
C29 Fe2 C28 40.43(8) . . ?
C23 Fe2 C28 159.43(7) . . ?
C26 Fe2 C24 120.59(7) . . ?
C21 Fe2 C24 68.43(6) . . ?
C22 Fe2 C24 68.40(6) . . ?
C30 Fe2 C24 156.29(7) . . ?
C25 Fe2 C24 40.25(7) . . ?
C27 Fe2 C24 106.37(7) . . ?
C29 Fe2 C24 161.11(7) . . ?
C23 Fe2 C24 40.48(7) . . ?
C28 Fe2 C24 124.03(7) . . ?
C11 N1 C12 122.86(15) . . ?
C2 C1 C5 106.98(14) . . ?
C2 C1 C11 125.70(14) . . ?
C5 C1 C11 127.19(14) . . ?
C2 C1 Fe1 68.63(9) . . ?
C5 C1 Fe1 69.01(9) . . ?
C11 C1 Fe1 130.46(11) . . ?
C3 C2 C1 108.16(14) . . ?
C3 C2 Fe1 70.29(9) . . ?
C1 C2 Fe1 70.19(9) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 108.27(15) . . ?
C2 C3 Fe1 69.07(9) . . ?
C4 C3 Fe1 69.40(9) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 127.2 . . ?
C5 C4 C3 108.50(14) . . ?
C5 C4 Fe1 69.78(9) . . ?
C3 C4 Fe1 70.02(9) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.05(14) . . ?
C4 C5 Fe1 69.66(9) . . ?
C1 C5 Fe1 69.85(9) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 109.66(16) . . ?
C7 C6 Br1 125.52(13) . . ?
C10 C6 Br1 124.59(13) . . ?
C7 C6 Fe1 69.71(10) . . ?
C10 C6 Fe1 70.34(10) . . ?
Br1 C6 Fe1 130.78(9) . . ?
C6 C7 C8 106.55(15) . . ?
C6 C7 Fe1 69.48(10) . . ?
C8 C7 Fe1 69.60(10) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Fe1 C7 H7 125.8 . . ?
C7 C8 C9 108.64(16) . . ?
C7 C8 Fe1 69.60(10) . . ?
C9 C8 Fe1 69.75(10) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 108.35(16) . . ?
C10 C9 Fe1 70.20(10) . . ?
C8 C9 Fe1 69.37(10) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 106.79(16) . . ?
C9 C10 Fe1 69.35(10) . . ?
C6 C10 Fe1 68.88(10) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Fe1 C10 H10 126.7 . . ?
N1 C11 C21 114.73(14) . . ?
N1 C11 C1 125.86(15) . . ?
C21 C11 C1 119.19(14) . . ?
N2 C12 N1 170.69(19) . . ?
C25 C21 C22 107.44(14) . . ?
C25 C21 C11 124.67(14) . . ?
C22 C21 C11 127.81(15) . . ?
C25 C21 Fe2 69.76(9) . . ?
C22 C21 Fe2 69.43(9) . . ?
C11 C21 Fe2 128.60(11) . . ?
C23 C22 C21 107.62(14) . . ?
C23 C22 Fe2 70.03(9) . . ?
C21 C22 Fe2 69.28(9) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
Fe2 C22 H22 126.1 . . ?
C22 C23 C24 108.45(14) . . ?
C22 C23 Fe2 69.35(9) . . ?
C24 C23 Fe2 70.21(9) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe2 C23 H23 126.2 . . ?
C25 C24 C23 108.24(15) . . ?
C25 C24 Fe2 69.29(9) . . ?
C23 C24 Fe2 69.32(9) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe2 C24 H24 127.1 . . ?
C24 C25 C21 108.25(14) . . ?
C24 C25 Fe2 70.46(9) . . ?
C21 C25 Fe2 69.20(9) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Fe2 C25 H25 126.0 . . ?
C30 C26 C27 109.69(15) . . ?
C30 C26 Br2 124.59(13) . . ?
C27 C26 Br2 125.69(13) . . ?
C30 C26 Fe2 70.56(9) . . ?
C27 C26 Fe2 70.72(9) . . ?
Br2 C26 Fe2 126.76(9) . . ?
C26 C27 C28 106.66(16) . . ?
C26 C27 Fe2 68.38(9) . . ?
C28 C27 Fe2 69.75(10) . . ?
C26 C27 H27 126.7 . . ?
C28 C27 H27 126.7 . . ?
Fe2 C27 H27 126.7 . . ?
C29 C28 C27 108.40(16) . . ?
C29 C28 Fe2 69.71(10) . . ?
C27 C28 Fe2 69.52(9) . . ?
C29 C28 H28 125.8 . . ?
C27 C28 H28 125.8 . . ?
Fe2 C28 H28 126.5 . . ?
C28 C29 C30 108.62(16) . . ?
C28 C29 Fe2 69.86(10) . . ?
C30 C29 Fe2 69.43(10) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
Fe2 C29 H29 126.6 . . ?
C26 C30 C29 106.64(16) . . ?
C26 C30 Fe2 68.53(9) . . ?
C29 C30 Fe2 69.82(10) . . ?
C26 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
Fe2 C30 H30 126.5 . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_ob249
_database_code_depnum_ccdc_archive 'CCDC 1909794'
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 Au2 Fe2 N2 P2, 2(F6 Sb), C3 H6 O'
_chemical_formula_sum            'C49 H66 Au2 F12 Fe2 N2 O P2 Sb2'
_chemical_formula_weight         1738.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5339(13)
_cell_length_b                   12.0079(14)
_cell_length_c                   39.793(5)
_cell_angle_alpha                87.710(4)
_cell_angle_beta                 85.000(4)
_cell_angle_gamma                86.529(4)
_cell_volume                     5476.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9452
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_F_000             3328

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    6.963
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            108326
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23907
_reflns_number_gt                21388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+53.1807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23907
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.20769(2) 0.55876(2) 0.75093(2) 0.01628(5) Uani 1 1 d . . . . .
Au2 Au 0.30492(2) 0.99623(2) 0.75005(2) 0.01573(5) Uani 1 1 d . . . . .
Fe1 Fe -0.05972(7) 0.68810(7) 0.82485(2) 0.01280(17) Uani 1 1 d . . . . .
Fe2 Fe 0.58107(7) 0.85972(7) 0.68106(2) 0.01289(17) Uani 1 1 d . . . . .
P1 P 0.06528(13) 0.46066(13) 0.77733(4) 0.0136(3) Uani 1 1 d . . . . .
P2 P 0.45224(13) 1.09131(13) 0.72456(4) 0.0134(3) Uani 1 1 d . . . . .
N1 N 0.1749(5) 0.9070(5) 0.77436(14) 0.0233(12) Uani 1 1 d . . . . .
N2 N 0.3405(5) 0.6490(5) 0.72866(15) 0.0242(13) Uani 1 1 d . . . . .
C101 C -0.0179(5) 0.8344(5) 0.80059(16) 0.0155(12) Uani 1 1 d . . . . .
C102 C -0.0698(6) 0.8538(5) 0.83431(16) 0.0174(13) Uani 1 1 d . . . . .
H102 H -0.034747 0.887206 0.851862 0.021 Uiso 1 1 calc R U . . .
C103 C -0.1835(6) 0.8134(5) 0.83614(18) 0.0212(14) Uani 1 1 d . . . . .
H103 H -0.238806 0.815429 0.855278 0.025 Uiso 1 1 calc R U . . .
C104 C -0.2003(6) 0.7695(5) 0.80455(18) 0.0220(14) Uani 1 1 d . . . . .
H104 H -0.269357 0.737283 0.799224 0.026 Uiso 1 1 calc R U . . .
C105 C -0.0994(6) 0.7804(5) 0.78208(16) 0.0196(14) Uani 1 1 d . . . . .
H105 H -0.087737 0.757058 0.759442 0.024 Uiso 1 1 calc R U . . .
C106 C 0.0113(5) 0.5312(5) 0.81485(15) 0.0140(12) Uani 1 1 d . . . . .
C107 C 0.0854(6) 0.5895(5) 0.83452(16) 0.0174(13) Uani 1 1 d . . . . .
H107 H 0.164169 0.605497 0.828186 0.021 Uiso 1 1 calc R U . . .
C108 C 0.0201(6) 0.6191(5) 0.86507(16) 0.0215(14) Uani 1 1 d . . . . .
H108 H 0.047661 0.658631 0.882712 0.026 Uiso 1 1 calc R U . . .
C109 C -0.0928(6) 0.5798(5) 0.86481(16) 0.0193(13) Uani 1 1 d . . . . .
H109 H -0.153892 0.588329 0.882277 0.023 Uiso 1 1 calc R U . . .
C110 C -0.0996(5) 0.5253(5) 0.83409(15) 0.0146(12) Uani 1 1 d . . . . .
H110 H -0.165737 0.491076 0.827435 0.018 Uiso 1 1 calc R U . . .
C111 C 0.0918(5) 0.8707(5) 0.78640(16) 0.0159(13) Uani 1 1 d . . . . .
C112 C 0.1132(5) 0.3201(5) 0.79305(17) 0.0174(13) Uani 1 1 d . . . . .
H112 H 0.125664 0.271184 0.773152 0.021 Uiso 1 1 calc R U . . .
C113 C 0.0199(6) 0.2682(5) 0.81805(18) 0.0226(14) Uani 1 1 d . . . . .
H11A H 0.005310 0.314620 0.838160 0.027 Uiso 1 1 calc R U . . .
H11B H -0.054073 0.266522 0.807223 0.027 Uiso 1 1 calc R U . . .
C114 C 0.0600(6) 0.1508(6) 0.8287(2) 0.0274(16) Uani 1 1 d . . . . .
H11C H 0.067717 0.103263 0.808810 0.033 Uiso 1 1 calc R U . . .
H11D H 0.000209 0.119832 0.845294 0.033 Uiso 1 1 calc R U . . .
C115 C 0.1758(7) 0.1465(6) 0.84437(19) 0.0302(17) Uani 1 1 d . . . . .
H11E H 0.201431 0.067811 0.849349 0.036 Uiso 1 1 calc R U . . .
H11F H 0.166307 0.185980 0.865893 0.036 Uiso 1 1 calc R U . . .
C116 C 0.2688(6) 0.2012(6) 0.82021(19) 0.0260(16) Uani 1 1 d . . . . .
H11G H 0.341519 0.203698 0.831591 0.031 Uiso 1 1 calc R U . . .
H11H H 0.286020 0.155285 0.800079 0.031 Uiso 1 1 calc R U . . .
C117 C 0.2290(6) 0.3197(6) 0.80903(18) 0.0218(14) Uani 1 1 d . . . . .
H11I H 0.219869 0.368022 0.828787 0.026 Uiso 1 1 calc R U . . .
H11J H 0.288939 0.350483 0.792495 0.026 Uiso 1 1 calc R U . . .
C118 C -0.0509(5) 0.4334(5) 0.75076(15) 0.0143(12) Uani 1 1 d . . . . .
H118 H -0.096097 0.372126 0.762240 0.017 Uiso 1 1 calc R U . . .
C119 C -0.1375(5) 0.5322(5) 0.74457(17) 0.0180(13) Uani 1 1 d . . . . .
H11K H -0.096623 0.593687 0.732256 0.022 Uiso 1 1 calc R U . . .
H11L H -0.173141 0.560197 0.766396 0.022 Uiso 1 1 calc R U . . .
C120 C -0.2327(6) 0.4934(6) 0.72366(17) 0.0223(14) Uani 1 1 d . . . . .
H12A H -0.274573 0.433302 0.736388 0.027 Uiso 1 1 calc R U . . .
H12B H -0.289849 0.556484 0.719760 0.027 Uiso 1 1 calc R U . . .
C121 C -0.1799(6) 0.4502(6) 0.68971(18) 0.0276(16) Uani 1 1 d . . . . .
H12C H -0.242315 0.423024 0.677131 0.033 Uiso 1 1 calc R U . . .
H12D H -0.144093 0.512162 0.676162 0.033 Uiso 1 1 calc R U . . .
C122 C -0.0884(6) 0.3565(6) 0.69453(17) 0.0245(15) Uani 1 1 d . . . . .
H12E H -0.050550 0.335370 0.672223 0.029 Uiso 1 1 calc R U . . .
H12F H -0.126525 0.290503 0.705025 0.029 Uiso 1 1 calc R U . . .
C123 C 0.0040(6) 0.3900(6) 0.71668(17) 0.0218(14) Uani 1 1 d . . . . .
H12G H 0.049741 0.448885 0.704707 0.026 Uiso 1 1 calc R U . . .
H12H H 0.058082 0.324623 0.720835 0.026 Uiso 1 1 calc R U . . .
C201 C 0.5401(5) 0.7164(5) 0.70634(16) 0.0150(12) Uani 1 1 d . . . . .
C202 C 0.6123(6) 0.7768(5) 0.72568(17) 0.0183(13) Uani 1 1 d . . . . .
H202 H 0.592705 0.803704 0.747701 0.022 Uiso 1 1 calc R U . . .
C203 C 0.7191(6) 0.7889(6) 0.70561(18) 0.0218(14) Uani 1 1 d . . . . .
H203 H 0.784324 0.824885 0.712100 0.026 Uiso 1 1 calc R U . . .
C204 C 0.7123(6) 0.7385(5) 0.67438(18) 0.0224(14) Uani 1 1 d . . . . .
H204 H 0.772182 0.734997 0.656421 0.027 Uiso 1 1 calc R U . . .
C205 C 0.6009(6) 0.6942(5) 0.67437(17) 0.0188(13) Uani 1 1 d . . . . .
H205 H 0.572427 0.656739 0.656462 0.023 Uiso 1 1 calc R U . . .
C206 C 0.5080(5) 1.0169(5) 0.68780(16) 0.0157(12) Uani 1 1 d . . . . .
C207 C 0.6177(5) 1.0207(5) 0.66761(16) 0.0153(12) Uani 1 1 d . . . . .
H207 H 0.683655 1.058534 0.672713 0.018 Uiso 1 1 calc R U . . .
C208 C 0.6089(6) 0.9571(5) 0.63863(16) 0.0190(13) Uani 1 1 d . . . . .
H208 H 0.669000 0.945085 0.621042 0.023 Uiso 1 1 calc R U . . .
C209 C 0.4967(6) 0.9147(5) 0.64006(16) 0.0194(13) Uani 1 1 d . . . . .
H209 H 0.468557 0.869626 0.623808 0.023 Uiso 1 1 calc R U . . .
C210 C 0.4340(5) 0.9517(5) 0.67014(16) 0.0163(13) Uani 1 1 d . . . . .
H210 H 0.355884 0.935940 0.677446 0.020 Uiso 1 1 calc R U . . .
C211 C 0.4275(6) 0.6820(5) 0.71832(17) 0.0184(13) Uani 1 1 d . . . . .
C212 C 0.4083(5) 1.2307(5) 0.70741(16) 0.0163(13) Uani 1 1 d . . . . .
H212 H 0.365406 1.272906 0.726264 0.020 Uiso 1 1 calc R U . . .
C213 C 0.5142(6) 1.2978(5) 0.69408(17) 0.0202(14) Uani 1 1 d . . . . .
H21A H 0.562882 1.308838 0.712834 0.024 Uiso 1 1 calc R U . . .
H21B H 0.562294 1.254945 0.676670 0.024 Uiso 1 1 calc R U . . .
C214 C 0.4754(6) 1.4099(6) 0.67912(19) 0.0270(16) Uani 1 1 d . . . . .
H21C H 0.545092 1.448575 0.669707 0.032 Uiso 1 1 calc R U . . .
H21D H 0.435772 1.455766 0.697314 0.032 Uiso 1 1 calc R U . . .
C215 C 0.3939(6) 1.4021(6) 0.65161(18) 0.0265(16) Uani 1 1 d . . . . .
H21E H 0.435175 1.363117 0.632207 0.032 Uiso 1 1 calc R U . . .
H21F H 0.367918 1.478009 0.643697 0.032 Uiso 1 1 calc R U . . .
C216 C 0.2884(6) 1.3383(6) 0.6653(2) 0.0307(17) Uani 1 1 d . . . . .
H21G H 0.237435 1.329949 0.646893 0.037 Uiso 1 1 calc R U . . .
H21H H 0.243196 1.381590 0.683151 0.037 Uiso 1 1 calc R U . . .
C217 C 0.3245(6) 1.2228(5) 0.67978(18) 0.0222(15) Uani 1 1 d . . . . .
H21I H 0.362816 1.176805 0.661435 0.027 Uiso 1 1 calc R U . . .
H21J H 0.254159 1.185525 0.689340 0.027 Uiso 1 1 calc R U . . .
C218 C 0.5616(5) 1.1164(5) 0.75420(16) 0.0170(13) Uani 1 1 d . . . . .
H218 H 0.541316 1.193042 0.762683 0.020 Uiso 1 1 calc R U . . .
C219 C 0.5551(6) 1.0370(6) 0.78559(16) 0.0192(13) Uani 1 1 d . . . . .
H21K H 0.473786 1.037556 0.795873 0.023 Uiso 1 1 calc R U . . .
H21L H 0.578905 0.959978 0.778821 0.023 Uiso 1 1 calc R U . . .
C220 C 0.6353(6) 1.0729(6) 0.81166(16) 0.0203(14) Uani 1 1 d . . . . .
H22A H 0.607198 1.147275 0.819917 0.024 Uiso 1 1 calc R U . . .
H22B H 0.632535 1.019129 0.831182 0.024 Uiso 1 1 calc R U . . .
C221 C 0.7610(6) 1.0779(6) 0.79613(17) 0.0201(14) Uani 1 1 d . . . . .
H22C H 0.809805 1.105642 0.812914 0.024 Uiso 1 1 calc R U . . .
H22D H 0.791907 1.001906 0.790180 0.024 Uiso 1 1 calc R U . . .
C222 C 0.7681(5) 1.1544(6) 0.76466(16) 0.0178(13) Uani 1 1 d . . . . .
H22E H 0.849453 1.152758 0.754397 0.021 Uiso 1 1 calc R U . . .
H22F H 0.744856 1.232016 0.770962 0.021 Uiso 1 1 calc R U . . .
C223 C 0.6880(5) 1.1175(5) 0.73890(16) 0.0165(13) Uani 1 1 d . . . . .
H22G H 0.692538 1.169217 0.718879 0.020 Uiso 1 1 calc R U . . .
H22H H 0.714612 1.041846 0.731426 0.020 Uiso 1 1 calc R U . . .
Sb1 Sb 0.53051(4) 0.48579(4) 0.80938(2) 0.01883(9) Uani 1 1 d . . . . .
F11 F 0.6788(3) 0.4124(3) 0.80227(11) 0.0281(9) Uani 1 1 d . . . . .
F12 F 0.4791(4) 0.3585(4) 0.83338(12) 0.0454(13) Uani 1 1 d . . . . .
F13 F 0.5765(4) 0.5408(5) 0.84907(12) 0.0464(13) Uani 1 1 d . . . . .
F14 F 0.5836(4) 0.6124(4) 0.78515(12) 0.0374(11) Uani 1 1 d . . . . .
F15 F 0.4875(4) 0.4285(4) 0.76943(10) 0.0307(10) Uani 1 1 d . . . . .
F16 F 0.3819(4) 0.5578(4) 0.81711(12) 0.0406(11) Uani 1 1 d . . . . .
Sb2 Sb 0.01823(4) 1.00080(4) 0.68692(2) 0.01764(9) Uani 1 1 d . . . . .
F21 F 0.1487(4) 0.9039(4) 0.69379(12) 0.0365(11) Uani 1 1 d . . . . .
F22 F -0.0617(3) 0.9407(4) 0.72593(10) 0.0288(9) Uani 1 1 d . . . . .
F23 F 0.0739(4) 1.1072(4) 0.71392(12) 0.0348(10) Uani 1 1 d . . . . .
F24 F 0.0985(4) 1.0621(4) 0.64822(12) 0.0436(12) Uani 1 1 d . . . . .
F25 F -0.0426(4) 0.8929(4) 0.66172(12) 0.0370(11) Uani 1 1 d . . . . .
F26 F -0.1129(3) 1.0966(3) 0.67955(11) 0.0282(9) Uani 1 1 d . . . . .
Au3 Au -0.19214(2) 1.08719(2) 0.49243(2) 0.01539(5) Uani 1 1 d . . . . .
Fe3 Fe -0.12129(7) 1.29086(7) 0.57558(2) 0.01327(17) Uani 1 1 d . . . . .
P3 P -0.31789(13) 1.20962(13) 0.51926(4) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.0899(5) 1.0352(5) 0.53224(15) 0.0233(13) Uani 1 1 d . . . . .
C301 C 0.0352(5) 1.2279(5) 0.55580(16) 0.0160(13) Uani 1 1 d . . . . .
C302 C 0.0434(5) 1.2627(5) 0.58978(17) 0.0184(13) Uani 1 1 d . U . . .
H302 H 0.065529 1.216883 0.608432 0.022 Uiso 1 1 calc R U . . .
C303 C 0.0118(6) 1.3788(6) 0.58984(19) 0.0259(16) Uani 1 1 d . . . . .
H303 H 0.009762 1.424698 0.608808 0.031 Uiso 1 1 calc R U . . .
C304 C -0.0158(6) 1.4149(5) 0.55733(18) 0.0222(14) Uani 1 1 d . . . . .
H304 H -0.039607 1.489198 0.550854 0.027 Uiso 1 1 calc R U . . .
C305 C -0.0026(5) 1.3236(6) 0.53579(17) 0.0189(13) Uani 1 1 d . . . . .
H305 H -0.016192 1.325033 0.512568 0.023 Uiso 1 1 calc R U . . .
C306 C -0.2730(5) 1.2452(5) 0.55941(16) 0.0162(13) Uani 1 1 d . . . . .
C307 C -0.2335(5) 1.1667(6) 0.58411(17) 0.0207(14) Uani 1 1 d . . . . .
H307 H -0.215131 1.089364 0.580988 0.025 Uiso 1 1 calc R U . . .
C308 C -0.2263(6) 1.2240(7) 0.61429(17) 0.0265(16) Uani 1 1 d . . . . .
H308 H -0.202551 1.191198 0.634893 0.032 Uiso 1 1 calc R U . . .
C309 C -0.2601(6) 1.3375(7) 0.60871(17) 0.0250(16) Uani 1 1 d . . . . .
H309 H -0.262398 1.394354 0.624727 0.030 Uiso 1 1 calc R U . . .
C310 C -0.2902(5) 1.3518(6) 0.57490(16) 0.0177(13) Uani 1 1 d . . . . .
H310 H -0.316970 1.419818 0.564369 0.021 Uiso 1 1 calc R U . . .
C311 C 0.0632(6) 1.1193(6) 0.54328(17) 0.0198(14) Uani 1 1 d . . . . .
C312 C -0.4610(5) 1.1526(5) 0.53055(15) 0.0142(12) Uani 1 1 d . . . . .
H312 H -0.499201 1.145732 0.509179 0.017 Uiso 1 1 calc R U . . .
C313 C -0.5392(5) 1.2326(5) 0.55295(18) 0.0191(13) Uani 1 1 d . . . . .
H31A H -0.502084 1.243159 0.574027 0.023 Uiso 1 1 calc R U . . .
H31B H -0.547692 1.306290 0.541048 0.023 Uiso 1 1 calc R U . . .
C314 C -0.6594(5) 1.1876(5) 0.56165(19) 0.0219(14) Uani 1 1 d . . . . .
H31C H -0.706607 1.239240 0.576883 0.026 Uiso 1 1 calc R U . . .
H31D H -0.699529 1.183920 0.540748 0.026 Uiso 1 1 calc R U . . .
C315 C -0.6510(6) 1.0717(5) 0.57871(17) 0.0204(14) Uani 1 1 d . . . . .
H31E H -0.729766 1.042849 0.582793 0.024 Uiso 1 1 calc R U . . .
H31F H -0.618394 1.076305 0.600791 0.024 Uiso 1 1 calc R U . . .
C316 C -0.5730(5) 0.9920(5) 0.55647(17) 0.0176(13) Uani 1 1 d . . . . .
H31G H -0.565007 0.918253 0.568371 0.021 Uiso 1 1 calc R U . . .
H31H H -0.609917 0.981644 0.535354 0.021 Uiso 1 1 calc R U . . .
C317 C -0.4524(5) 1.0362(5) 0.54785(17) 0.0171(13) Uani 1 1 d . . . . .
H31I H -0.405358 0.984191 0.532698 0.020 Uiso 1 1 calc R U . . .
H31J H -0.412515 1.039979 0.568781 0.020 Uiso 1 1 calc R U . . .
C318 C -0.3482(5) 1.3393(5) 0.49509(16) 0.0146(12) Uani 1 1 d . . . . .
H318 H -0.406141 1.386792 0.509174 0.017 Uiso 1 1 calc R U . . .
C319 C -0.2393(5) 1.4057(5) 0.48664(16) 0.0154(12) Uani 1 1 d . . . . .
H31K H -0.205394 1.423111 0.507699 0.018 Uiso 1 1 calc R U . . .
H31L H -0.180091 1.360828 0.472660 0.018 Uiso 1 1 calc R U . . .
C320 C -0.2729(6) 1.5139(5) 0.46743(17) 0.0189(13) Uani 1 1 d . . . . .
H32A H -0.203075 1.557575 0.462278 0.023 Uiso 1 1 calc R U . . .
H32B H -0.330772 1.559217 0.481728 0.023 Uiso 1 1 calc R U . . .
C321 C -0.3244(6) 1.4892(6) 0.43455(17) 0.0241(15) Uani 1 1 d . . . . .
H32C H -0.346817 1.560344 0.422700 0.029 Uiso 1 1 calc R U . . .
H32D H -0.265003 1.447839 0.419648 0.029 Uiso 1 1 calc R U . . .
C322 C -0.4310(6) 1.4205(5) 0.44174(17) 0.0221(14) Uani 1 1 d . . . . .
H32E H -0.459251 1.400499 0.420097 0.027 Uiso 1 1 calc R U . . .
H32F H -0.493951 1.466017 0.454105 0.027 Uiso 1 1 calc R U . . .
C323 C -0.4041(6) 1.3138(5) 0.46256(16) 0.0178(13) Uani 1 1 d . . . . .
H32G H -0.350218 1.262920 0.448813 0.021 Uiso 1 1 calc R U . . .
H32H H -0.477044 1.275602 0.468608 0.021 Uiso 1 1 calc R U . . .
Sb3 Sb 0.20671(4) 1.25635(4) 0.43912(2) 0.02632(11) Uani 1 1 d . . . . .
F31 F 0.1643(7) 1.3322(6) 0.40005(13) 0.079(2) Uani 1 1 d . . . . .
F32 F 0.3602(4) 1.2353(5) 0.42020(14) 0.0533(14) Uani 1 1 d . . . . .
F33 F 0.1737(5) 1.1211(5) 0.42178(15) 0.0587(16) Uani 1 1 d . . . . .
F34 F 0.0528(5) 1.2778(6) 0.45759(15) 0.0702(19) Uani 1 1 d . . . . .
F35 F 0.2403(6) 1.3907(4) 0.45708(14) 0.0578(16) Uani 1 1 d . . . . .
F36 F 0.2470(6) 1.1830(5) 0.47885(13) 0.0632(17) Uani 1 1 d . . . . .
Au4 Au 0.69118(2) 0.41256(2) 1.00542(2) 0.01531(5) Uani 1 1 d . . . . .
Fe4 Fe 0.62178(7) 0.21587(7) 0.92100(2) 0.01410(18) Uani 1 1 d . . . . .
P4 P 0.81744(13) 0.29027(13) 0.97860(4) 0.0126(3) Uani 1 1 d . . . . .
N4 N 0.4108(5) 0.4664(5) 0.96942(14) 0.0216(12) Uani 1 1 d . . . . .
C401 C 0.4662(5) 0.2791(5) 0.94223(16) 0.0152(12) Uani 1 1 d . . . . .
C402 C 0.4572(5) 0.2548(6) 0.90754(17) 0.0209(14) Uani 1 1 d . . . . .
H402 H 0.436858 0.306552 0.890032 0.025 Uiso 1 1 calc R U . . .
C403 C 0.4844(6) 0.1387(6) 0.90444(19) 0.0276(17) Uani 1 1 d . . . . .
H403 H 0.484748 0.098625 0.884326 0.033 Uiso 1 1 calc R U . . .
C404 C 0.5113(5) 0.0922(6) 0.9367(2) 0.0251(16) Uani 1 1 d . . . . .
H404 H 0.531949 0.015806 0.941556 0.030 Uiso 1 1 calc R U . . .
C405 C 0.5020(5) 0.1778(5) 0.95996(18) 0.0195(14) Uani 1 1 d . . . . .
H405 H 0.516661 0.170225 0.983088 0.023 Uiso 1 1 calc R U . . .
C406 C 0.7748(5) 0.2553(5) 0.93834(15) 0.0138(12) Uani 1 1 d . . . . .
C407 C 0.7386(5) 0.3370(6) 0.91308(16) 0.0182(13) Uani 1 1 d . . . . .
H407 H 0.722565 0.414596 0.916299 0.022 Uiso 1 1 calc R U . . .
C408 C 0.7312(6) 0.2815(6) 0.88280(17) 0.0238(15) Uani 1 1 d . . . . .
H408 H 0.709867 0.315608 0.862112 0.029 Uiso 1 1 calc R U . . .
C409 C 0.7612(5) 0.1658(6) 0.88837(17) 0.0214(14) Uani 1 1 d . . . . .
H409 H 0.762464 0.109516 0.872201 0.026 Uiso 1 1 calc R U . . .
C410 C 0.7887(5) 0.1494(6) 0.92230(16) 0.0175(13) Uani 1 1 d . . . . .
H410 H 0.812307 0.080131 0.932712 0.021 Uiso 1 1 calc R U . . .
C411 C 0.4394(5) 0.3842(5) 0.95695(16) 0.0177(13) Uani 1 1 d . . . . .
C412 C 0.9619(5) 0.3462(5) 0.96768(16) 0.0146(12) Uani 1 1 d . . . . .
H412 H 0.999998 0.350283 0.989189 0.018 Uiso 1 1 calc R U . . .
C413 C 1.0400(5) 0.2674(5) 0.94476(17) 0.0187(13) Uani 1 1 d . . . . .
H41A H 1.046300 0.192357 0.955924 0.022 Uiso 1 1 calc R U . . .
H41B H 1.003956 0.260308 0.923308 0.022 Uiso 1 1 calc R U . . .
C414 C 1.1616(5) 0.3109(6) 0.93725(17) 0.0197(14) Uani 1 1 d . . . . .
H41C H 1.200479 0.311556 0.958456 0.024 Uiso 1 1 calc R U . . .
H41D H 1.208945 0.260453 0.921673 0.024 Uiso 1 1 calc R U . . .
C415 C 1.1546(6) 0.4282(6) 0.92140(17) 0.0204(14) Uani 1 1 d . . . . .
H41E H 1.122271 0.426491 0.899200 0.024 Uiso 1 1 calc R U . . .
H41F H 1.233824 0.456305 0.917729 0.024 Uiso 1 1 calc R U . . .
C416 C 1.0768(5) 0.5070(5) 0.94445(17) 0.0180(13) Uani 1 1 d . . . . .
H41G H 1.112607 0.513157 0.965966 0.022 Uiso 1 1 calc R U . . .
H41H H 1.071171 0.582301 0.933449 0.022 Uiso 1 1 calc R U . . .
C417 C 0.9552(5) 0.4646(5) 0.95171(16) 0.0171(13) Uani 1 1 d . . . . .
H41I H 0.916715 0.464179 0.930434 0.020 Uiso 1 1 calc R U . . .
H41J H 0.907947 0.515231 0.967241 0.020 Uiso 1 1 calc R U . . .
C418 C 0.8454(5) 0.1621(5) 1.00365(15) 0.0140(12) Uani 1 1 d . . . . .
H418 H 0.904142 0.114203 0.989948 0.017 Uiso 1 1 calc R U . . .
C419 C 0.7376(5) 0.0946(5) 1.01161(17) 0.0200(14) Uani 1 1 d . . . . .
H41K H 0.676349 0.140053 1.024688 0.024 Uiso 1 1 calc R U . . .
H41L H 0.706573 0.075009 0.990318 0.024 Uiso 1 1 calc R U . . .
C420 C 0.7691(6) -0.0116(5) 1.03190(17) 0.0208(14) Uani 1 1 d . . . . .
H42A H 0.698691 -0.054612 1.036973 0.025 Uiso 1 1 calc R U . . .
H42B H 0.827558 -0.058500 1.018286 0.025 Uiso 1 1 calc R U . . .
C421 C 0.8180(6) 0.0151(6) 1.06476(17) 0.0228(14) Uani 1 1 d . . . . .
H42C H 0.838844 -0.055235 1.077261 0.027 Uiso 1 1 calc R U . . .
H42D H 0.758094 0.058199 1.079026 0.027 Uiso 1 1 calc R U . . .
C422 C 0.9256(6) 0.0824(6) 1.05754(18) 0.0232(15) Uani 1 1 d . . . . .
H42E H 0.988422 0.035658 1.045530 0.028 Uiso 1 1 calc R U . . .
H42F H 0.953453 0.103120 1.079165 0.028 Uiso 1 1 calc R U . . .
C423 C 0.9005(6) 0.1884(5) 1.03616(16) 0.0202(14) Uani 1 1 d . . . . .
H42G H 0.974107 0.225596 1.030108 0.024 Uiso 1 1 calc R U . . .
H42H H 0.846894 0.240453 1.049555 0.024 Uiso 1 1 calc R U . . .
Sb4 Sb 0.30559(4) 0.24650(4) 1.05561(2) 0.02387(10) Uani 1 1 d . . . . .
F41 F 0.2437(5) 0.3120(4) 1.01729(12) 0.0513(14) Uani 1 1 d . . . . .
F42 F 0.4567(5) 0.2581(5) 1.03487(13) 0.0579(15) Uani 1 1 d . . . . .
F43 F 0.2988(6) 0.1067(4) 1.03754(14) 0.0660(18) Uani 1 1 d . . . . .
F44 F 0.1553(4) 0.2369(5) 1.07693(13) 0.0501(14) Uani 1 1 d . . . . .
F45 F 0.3127(4) 0.3868(4) 1.07351(14) 0.0480(13) Uani 1 1 d . . . . .
F46 F 0.3687(5) 0.1796(5) 1.09362(12) 0.0492(13) Uani 1 1 d . . . . .
O1S O 0.3116(6) 0.7164(6) 0.6334(2) 0.068(2) Uani 1 1 d . . . . .
C1S C 0.2075(8) 0.7225(7) 0.6301(2) 0.043(2) Uani 1 1 d . . . . .
C2S C 0.1270(8) 0.6518(7) 0.6517(3) 0.050(2) Uani 1 1 d . . . . .
H2S1 H 0.081746 0.609654 0.637402 0.076 Uiso 1 1 calc R U . . .
H2S2 H 0.073858 0.699467 0.666283 0.076 Uiso 1 1 calc R U . . .
H2S3 H 0.172400 0.599676 0.665764 0.076 Uiso 1 1 calc R U . . .
C3S C 0.1559(10) 0.7983(8) 0.6038(3) 0.062(3) Uani 1 1 d . . . . .
H3S1 H 0.216585 0.843652 0.592500 0.092 Uiso 1 1 calc R U . . .
H3S2 H 0.093589 0.847237 0.614519 0.092 Uiso 1 1 calc R U . . .
H3S3 H 0.123869 0.753426 0.587151 0.092 Uiso 1 1 calc R U . . .
O4S O 0.2179(6) 0.8024(6) 0.86537(18) 0.0536(17) Uani 1 1 d . . . . .
C4S C 0.3190(7) 0.7774(7) 0.8683(2) 0.0371(19) Uani 1 1 d . . . . .
C5S C 0.3580(9) 0.6925(8) 0.8944(2) 0.048(2) Uani 1 1 d . . . . .
H5S1 H 0.290159 0.655561 0.905200 0.072 Uiso 1 1 calc R U . . .
H5S2 H 0.396222 0.729884 0.911553 0.072 Uiso 1 1 calc R U . . .
H5S3 H 0.412970 0.636770 0.883595 0.072 Uiso 1 1 calc R U . . .
C6S C 0.4146(9) 0.8293(9) 0.8461(3) 0.059(3) Uani 1 1 d . . . . .
H6S1 H 0.380426 0.884163 0.830341 0.088 Uiso 1 1 calc R U . . .
H6S2 H 0.460272 0.771069 0.833316 0.088 Uiso 1 1 calc R U . . .
H6S3 H 0.465470 0.866378 0.860041 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N2 2.048(6) . ?
Au1 P1 2.2414(16) . ?
Au2 N1 2.048(6) . ?
Au2 P2 2.2498(16) . ?
Fe1 C101 2.033(6) . ?
Fe1 C102 2.035(6) . ?
Fe1 C109 2.038(6) . ?
Fe1 C108 2.038(6) . ?
Fe1 C103 2.046(6) . ?
Fe1 C107 2.046(6) . ?
Fe1 C110 2.047(6) . ?
Fe1 C106 2.049(6) . ?
Fe1 C104 2.052(6) . ?
Fe1 C105 2.064(6) . ?
Fe2 C205 2.013(6) . ?
Fe2 C201 2.018(6) . ?
Fe2 C208 2.029(6) . ?
Fe2 C210 2.037(6) . ?
Fe2 C206 2.038(6) . ?
Fe2 C209 2.039(6) . ?
Fe2 C204 2.043(7) . ?
Fe2 C207 2.044(6) . ?
Fe2 C202 2.049(6) . ?
Fe2 C203 2.062(6) . ?
P1 C106 1.791(6) . ?
P1 C118 1.830(6) . ?
P1 C112 1.846(6) . ?
P2 C206 1.795(6) . ?
P2 C212 1.841(6) . ?
P2 C218 1.846(6) . ?
N1 C111 1.137(8) . ?
N2 C211 1.138(8) . ?
C101 C111 1.426(9) . ?
C101 C105 1.442(9) . ?
C101 C102 1.443(9) . ?
C102 C103 1.421(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.415(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.414(9) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.437(9) . ?
C106 C107 1.438(8) . ?
C107 C108 1.419(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.413(10) . ?
C108 H108 0.9500 . ?
C109 C110 1.420(9) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C112 C117 1.528(8) . ?
C112 C113 1.543(9) . ?
C112 H112 1.0000 . ?
C113 C114 1.514(9) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 C115 1.519(10) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.537(11) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C116 C117 1.529(9) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 C119 1.531(8) . ?
C118 C123 1.542(9) . ?
C118 H118 1.0000 . ?
C119 C120 1.539(8) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.529(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.514(10) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.523(9) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C201 C211 1.423(9) . ?
C201 C205 1.425(9) . ?
C201 C202 1.429(9) . ?
C202 C203 1.420(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.414(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.420(9) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C210 1.437(8) . ?
C206 C207 1.441(8) . ?
C207 C208 1.422(9) . ?
C207 H207 0.9500 . ?
C208 C209 1.415(9) . ?
C208 H208 0.9500 . ?
C209 C210 1.416(9) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C212 C217 1.535(9) . ?
C212 C213 1.547(9) . ?
C212 H212 1.0000 . ?
C213 C214 1.509(9) . ?
C213 H21A 0.9900 . ?
C213 H21B 0.9900 . ?
C214 C215 1.513(10) . ?
C214 H21C 0.9900 . ?
C214 H21D 0.9900 . ?
C215 C216 1.525(10) . ?
C215 H21E 0.9900 . ?
C215 H21F 0.9900 . ?
C216 C217 1.528(9) . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C217 H21I 0.9900 . ?
C217 H21J 0.9900 . ?
C218 C223 1.531(9) . ?
C218 C219 1.540(9) . ?
C218 H218 1.0000 . ?
C219 C220 1.539(9) . ?
C219 H21K 0.9900 . ?
C219 H21L 0.9900 . ?
C220 C221 1.529(9) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.522(9) . ?
C221 H22C 0.9900 . ?
C221 H22D 0.9900 . ?
C222 C223 1.533(8) . ?
C222 H22E 0.9900 . ?
C222 H22F 0.9900 . ?
C223 H22G 0.9900 . ?
C223 H22H 0.9900 . ?
Sb1 F13 1.867(4) . ?
Sb1 F12 1.870(4) . ?
Sb1 F14 1.873(4) . ?
Sb1 F15 1.874(4) . ?
Sb1 F16 1.879(4) . ?
Sb1 F11 1.880(4) . ?
Sb2 F25 1.874(4) . ?
Sb2 F24 1.875(4) . ?
Sb2 F22 1.876(4) . ?
Sb2 F21 1.878(4) . ?
Sb2 F23 1.879(4) . ?
Sb2 F26 1.881(4) . ?
Au3 N3 2.054(6) 2_576 ?
Au3 P3 2.2367(16) . ?
Fe3 C301 2.021(6) . ?
Fe3 C306 2.029(6) . ?
Fe3 C307 2.033(6) . ?
Fe3 C302 2.034(6) . ?
Fe3 C310 2.041(6) . ?
Fe3 C305 2.042(6) . ?
Fe3 C308 2.044(7) . ?
Fe3 C303 2.047(7) . ?
Fe3 C309 2.049(7) . ?
Fe3 C304 2.051(6) . ?
P3 C306 1.797(6) . ?
P3 C318 1.829(6) . ?
P3 C312 1.838(6) . ?
N3 C311 1.132(9) . ?
C301 C311 1.424(9) . ?
C301 C305 1.439(9) . ?
C301 C302 1.443(9) . ?
C302 C303 1.419(10) . ?
C302 H302 0.9500 . ?
C303 C304 1.405(10) . ?
C303 H303 0.9500 . ?
C304 C305 1.411(10) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C307 1.420(9) . ?
C306 C310 1.438(9) . ?
C307 C308 1.419(10) . ?
C307 H307 0.9500 . ?
C308 C309 1.409(11) . ?
C308 H308 0.9500 . ?
C309 C310 1.420(9) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C312 C313 1.535(9) . ?
C312 C317 1.536(8) . ?
C312 H312 1.0000 . ?
C313 C314 1.526(8) . ?
C313 H31A 0.9900 . ?
C313 H31B 0.9900 . ?
C314 C315 1.525(9) . ?
C314 H31C 0.9900 . ?
C314 H31D 0.9900 . ?
C315 C316 1.528(9) . ?
C315 H31E 0.9900 . ?
C315 H31F 0.9900 . ?
C316 C317 1.524(8) . ?
C316 H31G 0.9900 . ?
C316 H31H 0.9900 . ?
C317 H31I 0.9900 . ?
C317 H31J 0.9900 . ?
C318 C319 1.535(8) . ?
C318 C323 1.544(8) . ?
C318 H318 1.0000 . ?
C319 C320 1.527(8) . ?
C319 H31K 0.9900 . ?
C319 H31L 0.9900 . ?
C320 C321 1.530(9) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 C322 1.522(10) . ?
C321 H32C 0.9900 . ?
C321 H32D 0.9900 . ?
C322 C323 1.528(9) . ?
C322 H32E 0.9900 . ?
C322 H32F 0.9900 . ?
C323 H32G 0.9900 . ?
C323 H32H 0.9900 . ?
Sb3 F31 1.858(5) . ?
Sb3 F36 1.860(5) . ?
Sb3 F33 1.862(5) . ?
Sb3 F35 1.866(5) . ?
Sb3 F34 1.868(5) . ?
Sb3 F32 1.869(5) . ?
Au4 N4 2.050(6) 2_667 ?
Au4 P4 2.2385(16) . ?
Fe4 C401 2.033(6) . ?
Fe4 C406 2.038(6) . ?
Fe4 C407 2.039(6) . ?
Fe4 C402 2.039(6) . ?
Fe4 C405 2.041(7) . ?
Fe4 C410 2.043(6) . ?
Fe4 C403 2.052(7) . ?
Fe4 C409 2.053(7) . ?
Fe4 C408 2.053(7) . ?
Fe4 C404 2.059(7) . ?
P4 C406 1.789(6) . ?
P4 C418 1.828(6) . ?
P4 C412 1.844(6) . ?
N4 C411 1.141(8) . ?
C401 C411 1.418(9) . ?
C401 C402 1.436(9) . ?
C401 C405 1.438(9) . ?
C402 C403 1.418(10) . ?
C402 H402 0.9500 . ?
C403 C404 1.430(11) . ?
C403 H403 0.9500 . ?
C404 C405 1.404(10) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C410 1.440(9) . ?
C406 C407 1.446(8) . ?
C407 C408 1.412(10) . ?
C407 H407 0.9500 . ?
C408 C409 1.425(10) . ?
C408 H408 0.9500 . ?
C409 C410 1.417(9) . ?
C409 H409 0.9500 . ?
C410 H410 0.9500 . ?
C412 C417 1.534(8) . ?
C412 C413 1.537(9) . ?
C412 H412 1.0000 . ?
C413 C414 1.528(8) . ?
C413 H41A 0.9900 . ?
C413 H41B 0.9900 . ?
C414 C415 1.521(9) . ?
C414 H41C 0.9900 . ?
C414 H41D 0.9900 . ?
C415 C416 1.538(9) . ?
C415 H41E 0.9900 . ?
C415 H41F 0.9900 . ?
C416 C417 1.520(8) . ?
C416 H41G 0.9900 . ?
C416 H41H 0.9900 . ?
C417 H41I 0.9900 . ?
C417 H41J 0.9900 . ?
C418 C419 1.528(8) . ?
C418 C423 1.542(8) . ?
C418 H418 1.0000 . ?
C419 C420 1.524(9) . ?
C419 H41K 0.9900 . ?
C419 H41L 0.9900 . ?
C420 C421 1.522(9) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C421 C422 1.522(9) . ?
C421 H42C 0.9900 . ?
C421 H42D 0.9900 . ?
C422 C423 1.529(9) . ?
C422 H42E 0.9900 . ?
C422 H42F 0.9900 . ?
C423 H42G 0.9900 . ?
C423 H42H 0.9900 . ?
Sb4 F43 1.861(5) . ?
Sb4 F45 1.864(5) . ?
Sb4 F41 1.865(4) . ?
Sb4 F46 1.867(5) . ?
Sb4 F44 1.871(5) . ?
Sb4 F42 1.873(5) . ?
O1S C1S 1.217(11) . ?
C1S C2S 1.491(12) . ?
C1S C3S 1.498(14) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S 1.200(10) . ?
C4S C6S 1.502(12) . ?
C4S C5S 1.504(13) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 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
N2 Au1 P1 177.67(17) . . ?
N1 Au2 P2 177.96(17) . . ?
C101 Fe1 C102 41.5(2) . . ?
C101 Fe1 C109 157.2(3) . . ?
C102 Fe1 C109 117.3(3) . . ?
C101 Fe1 C108 124.5(3) . . ?
C102 Fe1 C108 102.6(3) . . ?
C109 Fe1 C108 40.6(3) . . ?
C101 Fe1 C103 68.5(3) . . ?
C102 Fe1 C103 40.8(3) . . ?
C109 Fe1 C103 100.5(3) . . ?
C108 Fe1 C103 115.1(3) . . ?
C101 Fe1 C107 111.9(3) . . ?
C102 Fe1 C107 120.8(3) . . ?
C109 Fe1 C107 68.4(3) . . ?
C108 Fe1 C107 40.7(3) . . ?
C103 Fe1 C107 152.8(3) . . ?
C101 Fe1 C110 162.1(3) . . ?
C102 Fe1 C110 154.5(3) . . ?
C109 Fe1 C110 40.7(2) . . ?
C108 Fe1 C110 68.5(3) . . ?
C103 Fe1 C110 119.6(3) . . ?
C107 Fe1 C110 68.9(2) . . ?
C101 Fe1 C106 127.6(3) . . ?
C102 Fe1 C106 159.8(3) . . ?
C109 Fe1 C106 68.8(3) . . ?
C108 Fe1 C106 68.8(2) . . ?
C103 Fe1 C106 159.4(3) . . ?
C107 Fe1 C106 41.1(2) . . ?
C110 Fe1 C106 41.1(2) . . ?
C101 Fe1 C104 67.8(3) . . ?
C102 Fe1 C104 68.5(3) . . ?
C109 Fe1 C104 117.4(3) . . ?
C108 Fe1 C104 151.1(3) . . ?
C103 Fe1 C104 40.4(3) . . ?
C107 Fe1 C104 166.7(3) . . ?
C110 Fe1 C104 107.2(3) . . ?
C106 Fe1 C104 127.7(3) . . ?
C101 Fe1 C105 41.2(2) . . ?
C102 Fe1 C105 70.0(3) . . ?
C109 Fe1 C105 155.0(3) . . ?
C108 Fe1 C105 164.5(3) . . ?
C103 Fe1 C105 68.7(3) . . ?
C107 Fe1 C105 130.7(3) . . ?
C110 Fe1 C105 123.9(3) . . ?
C106 Fe1 C105 113.3(3) . . ?
C104 Fe1 C105 40.2(3) . . ?
C205 Fe2 C201 41.4(3) . . ?
C205 Fe2 C208 115.3(3) . . ?
C201 Fe2 C208 153.7(3) . . ?
C205 Fe2 C210 122.4(3) . . ?
C201 Fe2 C210 110.6(3) . . ?
C208 Fe2 C210 68.3(3) . . ?
C205 Fe2 C206 162.2(3) . . ?
C201 Fe2 C206 128.7(3) . . ?
C208 Fe2 C206 69.0(3) . . ?
C210 Fe2 C206 41.3(2) . . ?
C205 Fe2 C209 102.1(3) . . ?
C201 Fe2 C209 120.9(3) . . ?
C208 Fe2 C209 40.7(3) . . ?
C210 Fe2 C209 40.7(3) . . ?
C206 Fe2 C209 69.4(3) . . ?
C205 Fe2 C204 41.0(3) . . ?
C201 Fe2 C204 68.6(3) . . ?
C208 Fe2 C204 101.6(3) . . ?
C210 Fe2 C204 156.4(3) . . ?
C206 Fe2 C204 156.8(3) . . ?
C209 Fe2 C204 118.0(3) . . ?
C205 Fe2 C207 151.8(3) . . ?
C201 Fe2 C207 165.3(3) . . ?
C208 Fe2 C207 40.9(3) . . ?
C210 Fe2 C207 69.1(2) . . ?
C206 Fe2 C207 41.3(2) . . ?
C209 Fe2 C207 69.1(3) . . ?
C204 Fe2 C207 118.0(3) . . ?
C205 Fe2 C202 69.7(3) . . ?
C201 Fe2 C202 41.1(2) . . ?
C208 Fe2 C202 159.5(3) . . ?
C210 Fe2 C202 127.4(3) . . ?
C206 Fe2 C202 112.7(3) . . ?
C209 Fe2 C202 159.8(3) . . ?
C204 Fe2 C202 68.5(3) . . ?
C207 Fe2 C202 126.6(3) . . ?
C205 Fe2 C203 68.7(3) . . ?
C201 Fe2 C203 68.1(3) . . ?
C208 Fe2 C203 120.8(3) . . ?
C210 Fe2 C203 163.0(3) . . ?
C206 Fe2 C203 125.3(3) . . ?
C209 Fe2 C203 155.3(3) . . ?
C204 Fe2 C203 40.3(3) . . ?
C207 Fe2 C203 107.6(3) . . ?
C202 Fe2 C203 40.4(3) . . ?
C106 P1 C118 112.4(3) . . ?
C106 P1 C112 103.8(3) . . ?
C118 P1 C112 103.4(3) . . ?
C106 P1 Au1 108.1(2) . . ?
C118 P1 Au1 114.0(2) . . ?
C112 P1 Au1 114.7(2) . . ?
C206 P2 C212 103.6(3) . . ?
C206 P2 C218 114.9(3) . . ?
C212 P2 C218 104.9(3) . . ?
C206 P2 Au2 107.4(2) . . ?
C212 P2 Au2 114.6(2) . . ?
C218 P2 Au2 111.4(2) . . ?
C111 N1 Au2 169.5(6) . . ?
C211 N2 Au1 166.7(6) . . ?
C111 C101 C105 124.5(6) . . ?
C111 C101 C102 126.2(6) . . ?
C105 C101 C102 109.1(6) . . ?
C111 C101 Fe1 130.5(5) . . ?
C105 C101 Fe1 70.5(3) . . ?
C102 C101 Fe1 69.3(3) . . ?
C103 C102 C101 106.6(6) . . ?
C103 C102 Fe1 70.0(4) . . ?
C101 C102 Fe1 69.2(3) . . ?
C103 C102 H102 126.7 . . ?
C101 C102 H102 126.7 . . ?
Fe1 C102 H102 125.7 . . ?
C104 C103 C102 108.3(6) . . ?
C104 C103 Fe1 70.0(4) . . ?
C102 C103 Fe1 69.2(4) . . ?
C104 C103 H103 125.8 . . ?
C102 C103 H103 125.8 . . ?
Fe1 C103 H103 126.5 . . ?
C105 C104 C103 110.2(6) . . ?
C105 C104 Fe1 70.4(4) . . ?
C103 C104 Fe1 69.6(4) . . ?
C105 C104 H104 124.9 . . ?
C103 C104 H104 124.9 . . ?
Fe1 C104 H104 126.8 . . ?
C104 C105 C101 105.8(6) . . ?
C104 C105 Fe1 69.4(4) . . ?
C101 C105 Fe1 68.3(3) . . ?
C104 C105 H105 127.1 . . ?
C101 C105 H105 127.1 . . ?
Fe1 C105 H105 126.7 . . ?
C110 C106 C107 107.2(5) . . ?
C110 C106 P1 129.3(5) . . ?
C107 C106 P1 122.5(5) . . ?
C110 C106 Fe1 69.4(3) . . ?
C107 C106 Fe1 69.3(3) . . ?
P1 C106 Fe1 134.8(3) . . ?
C108 C107 C106 107.9(6) . . ?
C108 C107 Fe1 69.4(4) . . ?
C106 C107 Fe1 69.5(3) . . ?
C108 C107 H107 126.0 . . ?
C106 C107 H107 126.0 . . ?
Fe1 C107 H107 126.6 . . ?
C109 C108 C107 108.4(6) . . ?
C109 C108 Fe1 69.7(4) . . ?
C107 C108 Fe1 70.0(4) . . ?
C109 C108 H108 125.8 . . ?
C107 C108 H108 125.8 . . ?
Fe1 C108 H108 126.1 . . ?
C108 C109 C110 108.6(6) . . ?
C108 C109 Fe1 69.7(4) . . ?
C110 C109 Fe1 70.0(4) . . ?
C108 C109 H109 125.7 . . ?
C110 C109 H109 125.7 . . ?
Fe1 C109 H109 126.2 . . ?
C109 C110 C106 107.8(5) . . ?
C109 C110 Fe1 69.3(4) . . ?
C106 C110 Fe1 69.5(3) . . ?
C109 C110 H110 126.1 . . ?
C106 C110 H110 126.1 . . ?
Fe1 C110 H110 126.6 . . ?
N1 C111 C101 174.8(7) . . ?
C117 C112 C113 110.1(5) . . ?
C117 C112 P1 112.2(4) . . ?
C113 C112 P1 112.2(4) . . ?
C117 C112 H112 107.3 . . ?
C113 C112 H112 107.3 . . ?
P1 C112 H112 107.3 . . ?
C114 C113 C112 110.3(6) . . ?
C114 C113 H11A 109.6 . . ?
C112 C113 H11A 109.6 . . ?
C114 C113 H11B 109.6 . . ?
C112 C113 H11B 109.6 . . ?
H11A C113 H11B 108.1 . . ?
C113 C114 C115 112.5(6) . . ?
C113 C114 H11C 109.1 . . ?
C115 C114 H11C 109.1 . . ?
C113 C114 H11D 109.1 . . ?
C115 C114 H11D 109.1 . . ?
H11C C114 H11D 107.8 . . ?
C114 C115 C116 110.4(6) . . ?
C114 C115 H11E 109.6 . . ?
C116 C115 H11E 109.6 . . ?
C114 C115 H11F 109.6 . . ?
C116 C115 H11F 109.6 . . ?
H11E C115 H11F 108.1 . . ?
C117 C116 C115 111.9(6) . . ?
C117 C116 H11G 109.2 . . ?
C115 C116 H11G 109.2 . . ?
C117 C116 H11H 109.2 . . ?
C115 C116 H11H 109.2 . . ?
H11G C116 H11H 107.9 . . ?
C112 C117 C116 110.8(6) . . ?
C112 C117 H11I 109.5 . . ?
C116 C117 H11I 109.5 . . ?
C112 C117 H11J 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11I C117 H11J 108.1 . . ?
C119 C118 C123 109.7(5) . . ?
C119 C118 P1 115.5(4) . . ?
C123 C118 P1 109.2(4) . . ?
C119 C118 H118 107.4 . . ?
C123 C118 H118 107.4 . . ?
P1 C118 H118 107.4 . . ?
C118 C119 C120 108.8(5) . . ?
C118 C119 H11K 109.9 . . ?
C120 C119 H11K 109.9 . . ?
C118 C119 H11L 109.9 . . ?
C120 C119 H11L 109.9 . . ?
H11K C119 H11L 108.3 . . ?
C121 C120 C119 110.9(6) . . ?
C121 C120 H12A 109.5 . . ?
C119 C120 H12A 109.5 . . ?
C121 C120 H12B 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 108.0 . . ?
C122 C121 C120 111.1(6) . . ?
C122 C121 H12C 109.4 . . ?
C120 C121 H12C 109.4 . . ?
C122 C121 H12D 109.4 . . ?
C120 C121 H12D 109.4 . . ?
H12C C121 H12D 108.0 . . ?
C121 C122 C123 111.8(6) . . ?
C121 C122 H12E 109.2 . . ?
C123 C122 H12E 109.2 . . ?
C121 C122 H12F 109.2 . . ?
C123 C122 H12F 109.2 . . ?
H12E C122 H12F 107.9 . . ?
C122 C123 C118 111.6(5) . . ?
C122 C123 H12G 109.3 . . ?
C118 C123 H12G 109.3 . . ?
C122 C123 H12H 109.3 . . ?
C118 C123 H12H 109.3 . . ?
H12G C123 H12H 108.0 . . ?
C211 C201 C205 126.8(6) . . ?
C211 C201 C202 124.2(6) . . ?
C205 C201 C202 108.9(6) . . ?
C211 C201 Fe2 128.0(4) . . ?
C205 C201 Fe2 69.1(3) . . ?
C202 C201 Fe2 70.6(3) . . ?
C203 C202 C201 106.7(6) . . ?
C203 C202 Fe2 70.3(4) . . ?
C201 C202 Fe2 68.3(3) . . ?
C203 C202 H202 126.6 . . ?
C201 C202 H202 126.6 . . ?
Fe2 C202 H202 126.4 . . ?
C204 C203 C202 108.8(6) . . ?
C204 C203 Fe2 69.1(4) . . ?
C202 C203 Fe2 69.3(4) . . ?
C204 C203 H203 125.6 . . ?
C202 C203 H203 125.6 . . ?
Fe2 C203 H203 127.5 . . ?
C203 C204 C205 108.5(6) . . ?
C203 C204 Fe2 70.6(4) . . ?
C205 C204 Fe2 68.4(4) . . ?
C203 C204 H204 125.7 . . ?
C205 C204 H204 125.7 . . ?
Fe2 C204 H204 126.9 . . ?
C204 C205 C201 107.0(6) . . ?
C204 C205 Fe2 70.6(4) . . ?
C201 C205 Fe2 69.5(4) . . ?
C204 C205 H205 126.5 . . ?
C201 C205 H205 126.5 . . ?
Fe2 C205 H205 125.0 . . ?
C210 C206 C207 107.1(5) . . ?
C210 C206 P2 121.1(5) . . ?
C207 C206 P2 131.1(5) . . ?
C210 C206 Fe2 69.3(4) . . ?
C207 C206 Fe2 69.6(3) . . ?
P2 C206 Fe2 133.1(3) . . ?
C208 C207 C206 107.2(5) . . ?
C208 C207 Fe2 69.0(3) . . ?
C206 C207 Fe2 69.1(3) . . ?
C208 C207 H207 126.4 . . ?
C206 C207 H207 126.4 . . ?
Fe2 C207 H207 127.1 . . ?
C209 C208 C207 109.4(6) . . ?
C209 C208 Fe2 70.0(4) . . ?
C207 C208 Fe2 70.1(3) . . ?
C209 C208 H208 125.3 . . ?
C207 C208 H208 125.3 . . ?
Fe2 C208 H208 126.1 . . ?
C208 C209 C210 107.5(6) . . ?
C208 C209 Fe2 69.3(3) . . ?
C210 C209 Fe2 69.6(4) . . ?
C208 C209 H209 126.2 . . ?
C210 C209 H209 126.2 . . ?
Fe2 C209 H209 126.5 . . ?
C209 C210 C206 108.8(6) . . ?
C209 C210 Fe2 69.8(4) . . ?
C206 C210 Fe2 69.4(3) . . ?
C209 C210 H210 125.6 . . ?
C206 C210 H210 125.6 . . ?
Fe2 C210 H210 126.8 . . ?
N2 C211 C201 176.0(7) . . ?
C217 C212 C213 110.6(5) . . ?
C217 C212 P2 111.2(4) . . ?
C213 C212 P2 112.4(4) . . ?
C217 C212 H212 107.5 . . ?
C213 C212 H212 107.5 . . ?
P2 C212 H212 107.5 . . ?
C214 C213 C212 111.2(5) . . ?
C214 C213 H21A 109.4 . . ?
C212 C213 H21A 109.4 . . ?
C214 C213 H21B 109.4 . . ?
C212 C213 H21B 109.4 . . ?
H21A C213 H21B 108.0 . . ?
C213 C214 C215 113.4(6) . . ?
C213 C214 H21C 108.9 . . ?
C215 C214 H21C 108.9 . . ?
C213 C214 H21D 108.9 . . ?
C215 C214 H21D 108.9 . . ?
H21C C214 H21D 107.7 . . ?
C214 C215 C216 109.6(6) . . ?
C214 C215 H21E 109.8 . . ?
C216 C215 H21E 109.8 . . ?
C214 C215 H21F 109.8 . . ?
C216 C215 H21F 109.8 . . ?
H21E C215 H21F 108.2 . . ?
C215 C216 C217 111.8(6) . . ?
C215 C216 H21G 109.3 . . ?
C217 C216 H21G 109.3 . . ?
C215 C216 H21H 109.3 . . ?
C217 C216 H21H 109.3 . . ?
H21G C216 H21H 107.9 . . ?
C216 C217 C212 111.4(6) . . ?
C216 C217 H21I 109.4 . . ?
C212 C217 H21I 109.4 . . ?
C216 C217 H21J 109.4 . . ?
C212 C217 H21J 109.4 . . ?
H21I C217 H21J 108.0 . . ?
C223 C218 C219 109.3(5) . . ?
C223 C218 P2 115.8(4) . . ?
C219 C218 P2 113.1(4) . . ?
C223 C218 H218 105.9 . . ?
C219 C218 H218 105.9 . . ?
P2 C218 H218 105.9 . . ?
C220 C219 C218 110.7(5) . . ?
C220 C219 H21K 109.5 . . ?
C218 C219 H21K 109.5 . . ?
C220 C219 H21L 109.5 . . ?
C218 C219 H21L 109.5 . . ?
H21K C219 H21L 108.1 . . ?
C221 C220 C219 110.9(5) . . ?
C221 C220 H22A 109.5 . . ?
C219 C220 H22A 109.5 . . ?
C221 C220 H22B 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 108.0 . . ?
C222 C221 C220 111.2(5) . . ?
C222 C221 H22C 109.4 . . ?
C220 C221 H22C 109.4 . . ?
C222 C221 H22D 109.4 . . ?
C220 C221 H22D 109.4 . . ?
H22C C221 H22D 108.0 . . ?
C221 C222 C223 110.7(5) . . ?
C221 C222 H22E 109.5 . . ?
C223 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
C223 C222 H22F 109.5 . . ?
H22E C222 H22F 108.1 . . ?
C218 C223 C222 110.9(5) . . ?
C218 C223 H22G 109.5 . . ?
C222 C223 H22G 109.5 . . ?
C218 C223 H22H 109.5 . . ?
C222 C223 H22H 109.5 . . ?
H22G C223 H22H 108.0 . . ?
F13 Sb1 F12 90.0(2) . . ?
F13 Sb1 F14 90.1(2) . . ?
F12 Sb1 F14 179.3(2) . . ?
F13 Sb1 F15 178.7(2) . . ?
F12 Sb1 F15 89.8(2) . . ?
F14 Sb1 F15 90.0(2) . . ?
F13 Sb1 F16 90.8(2) . . ?
F12 Sb1 F16 90.4(2) . . ?
F14 Sb1 F16 90.2(2) . . ?
F15 Sb1 F16 90.4(2) . . ?
F13 Sb1 F11 88.7(2) . . ?
F12 Sb1 F11 88.8(2) . . ?
F14 Sb1 F11 90.58(19) . . ?
F15 Sb1 F11 90.00(19) . . ?
F16 Sb1 F11 179.1(2) . . ?
F25 Sb2 F24 91.6(2) . . ?
F25 Sb2 F22 89.0(2) . . ?
F24 Sb2 F22 179.4(2) . . ?
F25 Sb2 F21 90.1(2) . . ?
F24 Sb2 F21 89.7(2) . . ?
F22 Sb2 F21 90.4(2) . . ?
F25 Sb2 F23 177.2(2) . . ?
F24 Sb2 F23 91.1(2) . . ?
F22 Sb2 F23 88.3(2) . . ?
F21 Sb2 F23 90.6(2) . . ?
F25 Sb2 F26 89.11(19) . . ?
F24 Sb2 F26 90.1(2) . . ?
F22 Sb2 F26 89.86(18) . . ?
F21 Sb2 F26 179.2(2) . . ?
F23 Sb2 F26 90.20(19) . . ?
N3 Au3 P3 174.45(17) 2_576 . ?
C301 Fe3 C306 121.8(3) . . ?
C301 Fe3 C307 110.0(3) . . ?
C306 Fe3 C307 40.9(3) . . ?
C301 Fe3 C302 41.7(3) . . ?
C306 Fe3 C302 154.5(3) . . ?
C307 Fe3 C302 118.2(3) . . ?
C301 Fe3 C310 156.1(3) . . ?
C306 Fe3 C310 41.4(2) . . ?
C307 Fe3 C310 68.9(3) . . ?
C302 Fe3 C310 160.9(3) . . ?
C301 Fe3 C305 41.5(2) . . ?
C306 Fe3 C305 111.1(3) . . ?
C307 Fe3 C305 131.1(3) . . ?
C302 Fe3 C305 69.9(3) . . ?
C310 Fe3 C305 120.3(3) . . ?
C301 Fe3 C308 127.6(3) . . ?
C306 Fe3 C308 68.6(3) . . ?
C307 Fe3 C308 40.7(3) . . ?
C302 Fe3 C308 104.9(3) . . ?
C310 Fe3 C308 68.1(3) . . ?
C305 Fe3 C308 167.9(3) . . ?
C301 Fe3 C303 68.6(3) . . ?
C306 Fe3 C303 164.7(3) . . ?
C307 Fe3 C303 150.7(3) . . ?
C302 Fe3 C303 40.7(3) . . ?
C310 Fe3 C303 124.6(3) . . ?
C305 Fe3 C303 68.4(3) . . ?
C308 Fe3 C303 115.4(3) . . ?
C301 Fe3 C309 162.9(3) . . ?
C306 Fe3 C309 69.1(3) . . ?
C307 Fe3 C309 68.6(3) . . ?
C302 Fe3 C309 122.8(3) . . ?
C310 Fe3 C309 40.6(3) . . ?
C305 Fe3 C309 151.8(3) . . ?
C308 Fe3 C309 40.3(3) . . ?
C303 Fe3 C309 103.8(3) . . ?
C301 Fe3 C304 68.4(3) . . ?
C306 Fe3 C304 129.7(3) . . ?
C307 Fe3 C304 168.7(3) . . ?
C302 Fe3 C304 68.5(3) . . ?
C310 Fe3 C304 107.9(3) . . ?
C305 Fe3 C304 40.3(3) . . ?
C308 Fe3 C304 149.2(3) . . ?
C303 Fe3 C304 40.1(3) . . ?
C309 Fe3 C304 116.4(3) . . ?
C306 P3 C318 108.1(3) . . ?
C306 P3 C312 102.9(3) . . ?
C318 P3 C312 105.2(3) . . ?
C306 P3 Au3 112.7(2) . . ?
C318 P3 Au3 114.6(2) . . ?
C312 P3 Au3 112.4(2) . . ?
C311 N3 Au3 159.1(6) . 2_576 ?
C311 C301 C305 124.9(6) . . ?
C311 C301 C302 126.8(6) . . ?
C305 C301 C302 108.3(6) . . ?
C311 C301 Fe3 127.7(5) . . ?
C305 C301 Fe3 70.1(4) . . ?
C302 C301 Fe3 69.6(4) . . ?
C303 C302 C301 106.5(6) . . ?
C303 C302 Fe3 70.2(4) . . ?
C301 C302 Fe3 68.7(3) . . ?
C303 C302 H302 126.7 . . ?
C301 C302 H302 126.7 . . ?
Fe3 C302 H302 126.0 . . ?
C304 C303 C302 109.0(6) . . ?
C304 C303 Fe3 70.1(4) . . ?
C302 C303 Fe3 69.1(4) . . ?
C304 C303 H303 125.5 . . ?
C302 C303 H303 125.5 . . ?
Fe3 C303 H303 126.9 . . ?
C303 C304 C305 109.4(6) . . ?
C303 C304 Fe3 69.8(4) . . ?
C305 C304 Fe3 69.5(4) . . ?
C303 C304 H304 125.3 . . ?
C305 C304 H304 125.3 . . ?
Fe3 C304 H304 127.0 . . ?
C304 C305 C301 106.8(6) . . ?
C304 C305 Fe3 70.1(4) . . ?
C301 C305 Fe3 68.5(4) . . ?
C304 C305 H305 126.6 . . ?
C301 C305 H305 126.6 . . ?
Fe3 C305 H305 126.3 . . ?
C307 C306 C310 107.4(6) . . ?
C307 C306 P3 124.6(5) . . ?
C310 C306 P3 127.1(5) . . ?
C307 C306 Fe3 69.7(3) . . ?
C310 C306 Fe3 69.8(3) . . ?
P3 C306 Fe3 134.3(3) . . ?
C308 C307 C306 107.9(6) . . ?
C308 C307 Fe3 70.1(4) . . ?
C306 C307 Fe3 69.4(3) . . ?
C308 C307 H307 126.0 . . ?
C306 C307 H307 126.0 . . ?
Fe3 C307 H307 126.0 . . ?
C309 C308 C307 108.9(6) . . ?
C309 C308 Fe3 70.0(4) . . ?
C307 C308 Fe3 69.2(4) . . ?
C309 C308 H308 125.6 . . ?
C307 C308 H308 125.6 . . ?
Fe3 C308 H308 126.8 . . ?
C308 C309 C310 107.8(6) . . ?
C308 C309 Fe3 69.7(4) . . ?
C310 C309 Fe3 69.4(4) . . ?
C308 C309 H309 126.1 . . ?
C310 C309 H309 126.1 . . ?
Fe3 C309 H309 126.4 . . ?
C309 C310 C306 108.0(6) . . ?
C309 C310 Fe3 70.0(4) . . ?
C306 C310 Fe3 68.9(3) . . ?
C309 C310 H310 126.0 . . ?
C306 C310 H310 126.0 . . ?
Fe3 C310 H310 126.7 . . ?
N3 C311 C301 176.5(8) . . ?
C313 C312 C317 110.0(5) . . ?
C313 C312 P3 110.8(4) . . ?
C317 C312 P3 112.9(4) . . ?
C313 C312 H312 107.6 . . ?
C317 C312 H312 107.6 . . ?
P3 C312 H312 107.6 . . ?
C314 C313 C312 111.2(5) . . ?
C314 C313 H31A 109.4 . . ?
C312 C313 H31A 109.4 . . ?
C314 C313 H31B 109.4 . . ?
C312 C313 H31B 109.4 . . ?
H31A C313 H31B 108.0 . . ?
C315 C314 C313 111.5(5) . . ?
C315 C314 H31C 109.3 . . ?
C313 C314 H31C 109.3 . . ?
C315 C314 H31D 109.3 . . ?
C313 C314 H31D 109.3 . . ?
H31C C314 H31D 108.0 . . ?
C314 C315 C316 110.3(5) . . ?
C314 C315 H31E 109.6 . . ?
C316 C315 H31E 109.6 . . ?
C314 C315 H31F 109.6 . . ?
C316 C315 H31F 109.6 . . ?
H31E C315 H31F 108.1 . . ?
C317 C316 C315 111.5(5) . . ?
C317 C316 H31G 109.3 . . ?
C315 C316 H31G 109.3 . . ?
C317 C316 H31H 109.3 . . ?
C315 C316 H31H 109.3 . . ?
H31G C316 H31H 108.0 . . ?
C316 C317 C312 111.1(5) . . ?
C316 C317 H31I 109.4 . . ?
C312 C317 H31I 109.4 . . ?
C316 C317 H31J 109.4 . . ?
C312 C317 H31J 109.4 . . ?
H31I C317 H31J 108.0 . . ?
C319 C318 C323 110.5(5) . . ?
C319 C318 P3 112.7(4) . . ?
C323 C318 P3 110.0(4) . . ?
C319 C318 H318 107.8 . . ?
C323 C318 H318 107.8 . . ?
P3 C318 H318 107.8 . . ?
C320 C319 C318 109.3(5) . . ?
C320 C319 H31K 109.8 . . ?
C318 C319 H31K 109.8 . . ?
C320 C319 H31L 109.8 . . ?
C318 C319 H31L 109.8 . . ?
H31K C319 H31L 108.3 . . ?
C319 C320 C321 110.9(5) . . ?
C319 C320 H32A 109.5 . . ?
C321 C320 H32A 109.5 . . ?
C319 C320 H32B 109.5 . . ?
C321 C320 H32B 109.5 . . ?
H32A C320 H32B 108.1 . . ?
C322 C321 C320 110.5(5) . . ?
C322 C321 H32C 109.5 . . ?
C320 C321 H32C 109.5 . . ?
C322 C321 H32D 109.5 . . ?
C320 C321 H32D 109.5 . . ?
H32C C321 H32D 108.1 . . ?
C321 C322 C323 112.0(6) . . ?
C321 C322 H32E 109.2 . . ?
C323 C322 H32E 109.2 . . ?
C321 C322 H32F 109.2 . . ?
C323 C322 H32F 109.2 . . ?
H32E C322 H32F 107.9 . . ?
C322 C323 C318 111.5(5) . . ?
C322 C323 H32G 109.3 . . ?
C318 C323 H32G 109.3 . . ?
C322 C323 H32H 109.3 . . ?
C318 C323 H32H 109.3 . . ?
H32G C323 H32H 108.0 . . ?
F31 Sb3 F36 178.6(3) . . ?
F31 Sb3 F33 90.6(3) . . ?
F36 Sb3 F33 90.4(3) . . ?
F31 Sb3 F35 90.2(3) . . ?
F36 Sb3 F35 88.8(3) . . ?
F33 Sb3 F35 179.2(3) . . ?
F31 Sb3 F34 88.8(3) . . ?
F36 Sb3 F34 90.2(3) . . ?
F33 Sb3 F34 90.9(3) . . ?
F35 Sb3 F34 89.1(3) . . ?
F31 Sb3 F32 90.7(3) . . ?
F36 Sb3 F32 90.4(3) . . ?
F33 Sb3 F32 89.0(2) . . ?
F35 Sb3 F32 91.0(3) . . ?
F34 Sb3 F32 179.4(3) . . ?
N4 Au4 P4 174.42(16) 2_667 . ?
C401 Fe4 C406 121.0(2) . . ?
C401 Fe4 C407 111.0(3) . . ?
C406 Fe4 C407 41.5(2) . . ?
C401 Fe4 C402 41.3(3) . . ?
C406 Fe4 C402 152.8(3) . . ?
C407 Fe4 C402 117.0(3) . . ?
C401 Fe4 C405 41.3(3) . . ?
C406 Fe4 C405 111.1(3) . . ?
C407 Fe4 C405 133.4(3) . . ?
C402 Fe4 C405 69.8(3) . . ?
C401 Fe4 C410 154.0(3) . . ?
C406 Fe4 C410 41.3(2) . . ?
C407 Fe4 C410 69.1(3) . . ?
C402 Fe4 C410 163.2(3) . . ?
C405 Fe4 C410 118.6(3) . . ?
C401 Fe4 C403 68.2(3) . . ?
C406 Fe4 C403 166.6(3) . . ?
C407 Fe4 C403 148.0(3) . . ?
C402 Fe4 C403 40.5(3) . . ?
C405 Fe4 C403 68.5(3) . . ?
C410 Fe4 C403 126.2(3) . . ?
C401 Fe4 C409 165.4(3) . . ?
C406 Fe4 C409 69.1(3) . . ?
C407 Fe4 C409 68.6(3) . . ?
C402 Fe4 C409 124.9(3) . . ?
C405 Fe4 C409 149.0(3) . . ?
C410 Fe4 C409 40.5(3) . . ?
C403 Fe4 C409 104.0(3) . . ?
C401 Fe4 C408 129.7(3) . . ?
C406 Fe4 C408 68.9(3) . . ?
C407 Fe4 C408 40.4(3) . . ?
C402 Fe4 C408 105.5(3) . . ?
C405 Fe4 C408 170.3(3) . . ?
C410 Fe4 C408 68.2(3) . . ?
C403 Fe4 C408 113.8(3) . . ?
C409 Fe4 C408 40.6(3) . . ?
C401 Fe4 C404 68.0(3) . . ?
C406 Fe4 C404 130.5(3) . . ?
C407 Fe4 C404 171.0(3) . . ?
C402 Fe4 C404 68.7(3) . . ?
C405 Fe4 C404 40.1(3) . . ?
C410 Fe4 C404 107.6(3) . . ?
C403 Fe4 C404 40.7(3) . . ?
C409 Fe4 C404 114.8(3) . . ?
C408 Fe4 C404 147.3(3) . . ?
C406 P4 C418 109.2(3) . . ?
C406 P4 C412 102.5(3) . . ?
C418 P4 C412 105.3(3) . . ?
C406 P4 Au4 113.1(2) . . ?
C418 P4 Au4 113.1(2) . . ?
C412 P4 Au4 112.8(2) . . ?
C411 N4 Au4 160.9(5) . 2_667 ?
C411 C401 C402 125.8(6) . . ?
C411 C401 C405 125.6(6) . . ?
C402 C401 C405 108.6(6) . . ?
C411 C401 Fe4 128.7(4) . . ?
C402 C401 Fe4 69.6(3) . . ?
C405 C401 Fe4 69.7(3) . . ?
C403 C402 C401 106.8(6) . . ?
C403 C402 Fe4 70.2(4) . . ?
C401 C402 Fe4 69.1(3) . . ?
C403 C402 H402 126.6 . . ?
C401 C402 H402 126.6 . . ?
Fe4 C402 H402 125.7 . . ?
C402 C403 C404 108.5(6) . . ?
C402 C403 Fe4 69.2(4) . . ?
C404 C403 Fe4 69.9(4) . . ?
C402 C403 H403 125.7 . . ?
C404 C403 H403 125.7 . . ?
Fe4 C403 H403 126.7 . . ?
C405 C404 C403 108.8(6) . . ?
C405 C404 Fe4 69.3(4) . . ?
C403 C404 Fe4 69.4(4) . . ?
C405 C404 H404 125.6 . . ?
C403 C404 H404 125.6 . . ?
Fe4 C404 H404 127.3 . . ?
C404 C405 C401 107.2(6) . . ?
C404 C405 Fe4 70.6(4) . . ?
C401 C405 Fe4 69.0(4) . . ?
C404 C405 H405 126.4 . . ?
C401 C405 H405 126.4 . . ?
Fe4 C405 H405 125.6 . . ?
C410 C406 C407 106.6(5) . . ?
C410 C406 P4 128.6(5) . . ?
C407 C406 P4 123.9(5) . . ?
C410 C406 Fe4 69.5(3) . . ?
C407 C406 Fe4 69.3(3) . . ?
P4 C406 Fe4 134.4(3) . . ?
C408 C407 C406 108.1(6) . . ?
C408 C407 Fe4 70.4(4) . . ?
C406 C407 Fe4 69.2(3) . . ?
C408 C407 H407 125.9 . . ?
C406 C407 H407 125.9 . . ?
Fe4 C407 H407 126.1 . . ?
C407 C408 C409 108.8(6) . . ?
C407 C408 Fe4 69.3(4) . . ?
C409 C408 Fe4 69.7(4) . . ?
C407 C408 H408 125.6 . . ?
C409 C408 H408 125.6 . . ?
Fe4 C408 H408 127.0 . . ?
C410 C409 C408 107.9(6) . . ?
C410 C409 Fe4 69.4(4) . . ?
C408 C409 Fe4 69.7(4) . . ?
C410 C409 H409 126.0 . . ?
C408 C409 H409 126.0 . . ?
Fe4 C409 H409 126.4 . . ?
C409 C410 C406 108.6(6) . . ?
C409 C410 Fe4 70.1(4) . . ?
C406 C410 Fe4 69.2(3) . . ?
C409 C410 H410 125.7 . . ?
C406 C410 H410 125.7 . . ?
Fe4 C410 H410 126.6 . . ?
N4 C411 C401 175.5(7) . . ?
C417 C412 C413 110.5(5) . . ?
C417 C412 P4 113.2(4) . . ?
C413 C412 P4 111.2(4) . . ?
C417 C412 H412 107.2 . . ?
C413 C412 H412 107.2 . . ?
P4 C412 H412 107.2 . . ?
C414 C413 C412 111.1(5) . . ?
C414 C413 H41A 109.4 . . ?
C412 C413 H41A 109.4 . . ?
C414 C413 H41B 109.4 . . ?
C412 C413 H41B 109.4 . . ?
H41A C413 H41B 108.0 . . ?
C415 C414 C413 110.8(5) . . ?
C415 C414 H41C 109.5 . . ?
C413 C414 H41C 109.5 . . ?
C415 C414 H41D 109.5 . . ?
C413 C414 H41D 109.5 . . ?
H41C C414 H41D 108.1 . . ?
C414 C415 C416 110.4(5) . . ?
C414 C415 H41E 109.6 . . ?
C416 C415 H41E 109.6 . . ?
C414 C415 H41F 109.6 . . ?
C416 C415 H41F 109.6 . . ?
H41E C415 H41F 108.1 . . ?
C417 C416 C415 111.2(5) . . ?
C417 C416 H41G 109.4 . . ?
C415 C416 H41G 109.4 . . ?
C417 C416 H41H 109.4 . . ?
C415 C416 H41H 109.4 . . ?
H41G C416 H41H 108.0 . . ?
C416 C417 C412 110.4(5) . . ?
C416 C417 H41I 109.6 . . ?
C412 C417 H41I 109.6 . . ?
C416 C417 H41J 109.6 . . ?
C412 C417 H41J 109.6 . . ?
H41I C417 H41J 108.1 . . ?
C419 C418 C423 111.2(5) . . ?
C419 C418 P4 113.4(4) . . ?
C423 C418 P4 110.3(4) . . ?
C419 C418 H418 107.2 . . ?
C423 C418 H418 107.2 . . ?
P4 C418 H418 107.2 . . ?
C420 C419 C418 110.0(5) . . ?
C420 C419 H41K 109.7 . . ?
C418 C419 H41K 109.7 . . ?
C420 C419 H41L 109.7 . . ?
C418 C419 H41L 109.7 . . ?
H41K C419 H41L 108.2 . . ?
C421 C420 C419 111.2(6) . . ?
C421 C420 H42A 109.4 . . ?
C419 C420 H42A 109.4 . . ?
C421 C420 H42B 109.4 . . ?
C419 C420 H42B 109.4 . . ?
H42A C420 H42B 108.0 . . ?
C420 C421 C422 110.2(6) . . ?
C420 C421 H42C 109.6 . . ?
C422 C421 H42C 109.6 . . ?
C420 C421 H42D 109.6 . . ?
C422 C421 H42D 109.6 . . ?
H42C C421 H42D 108.1 . . ?
C421 C422 C423 111.9(5) . . ?
C421 C422 H42E 109.2 . . ?
C423 C422 H42E 109.2 . . ?
C421 C422 H42F 109.2 . . ?
C423 C422 H42F 109.2 . . ?
H42E C422 H42F 107.9 . . ?
C422 C423 C418 111.5(5) . . ?
C422 C423 H42G 109.3 . . ?
C418 C423 H42G 109.3 . . ?
C422 C423 H42H 109.3 . . ?
C418 C423 H42H 109.3 . . ?
H42G C423 H42H 108.0 . . ?
F43 Sb4 F45 179.7(3) . . ?
F43 Sb4 F41 89.4(2) . . ?
F45 Sb4 F41 90.4(2) . . ?
F43 Sb4 F46 90.0(2) . . ?
F45 Sb4 F46 90.2(2) . . ?
F41 Sb4 F46 179.3(2) . . ?
F43 Sb4 F44 90.9(3) . . ?
F45 Sb4 F44 89.3(2) . . ?
F41 Sb4 F44 90.2(3) . . ?
F46 Sb4 F44 90.2(2) . . ?
F43 Sb4 F42 90.1(3) . . ?
F45 Sb4 F42 89.7(3) . . ?
F41 Sb4 F42 90.2(3) . . ?
F46 Sb4 F42 89.3(2) . . ?
F44 Sb4 F42 178.9(2) . . ?
O1S C1S C2S 120.7(10) . . ?
O1S C1S C3S 121.7(9) . . ?
C2S C1S C3S 117.6(9) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O4S C4S C6S 121.9(9) . . ?
O4S C4S C5S 122.3(8) . . ?
C6S C4S C5S 115.8(8) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.174

