# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ks388
_database_code_depnum_ccdc_archive 'CCDC 1558589'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Au2 Cl2 Fe N P'
_chemical_formula_sum            'C23 H18 Au2 Cl2 Fe N P'
_chemical_formula_weight         860.04

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7090(2)
_cell_length_b                   10.0529(3)
_cell_length_c                   15.6084(4)
_cell_angle_alpha                90.1790(10)
_cell_angle_beta                 100.1580(10)
_cell_angle_gamma                107.2160(10)
_cell_volume                     1135.34(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8094
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.57

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    13.838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.545


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15177
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.60
_reflns_number_total             5212
_reflns_number_gt                4531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.6490P] 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         5212
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.915798(19) 0.671903(15) 0.694829(8) 0.01922(4) Uani 1 1 d . . .
Au2 Au 0.08504(2) 0.009158(16) 0.293210(9) 0.02617(5) Uani 1 1 d . . .
Fe Fe 0.45588(7) 0.30918(5) 0.63329(3) 0.01831(11) Uani 1 1 d . . .
P P 0.69465(13) 0.59019(10) 0.77283(6) 0.01780(19) Uani 1 1 d . . .
Cl1 Cl 1.12035(13) 0.74362(11) 0.60221(6) 0.0278(2) Uani 1 1 d . . .
Cl2 Cl -0.11670(15) -0.07577(11) 0.16780(6) 0.0330(2) Uani 1 1 d . . .
N N 0.3452(5) 0.1122(3) 0.4694(2) 0.0302(8) Uani 1 1 d . . .
C1 C 0.4597(6) 0.1557(4) 0.5508(2) 0.0253(9) Uani 1 1 d . . .
C2 C 0.4195(6) 0.0995(4) 0.6307(3) 0.0291(9) Uani 1 1 d . . .
H2 H 0.3112 0.0293 0.6391 0.035 Uiso 1 1 calc R . .
C3 C 0.5741(6) 0.1694(4) 0.6955(3) 0.0292(9) Uani 1 1 d . . .
H3 H 0.5880 0.1537 0.7560 0.035 Uiso 1 1 calc R . .
C4 C 0.7043(6) 0.2666(4) 0.6552(2) 0.0269(9) Uani 1 1 d . . .
H4 H 0.8199 0.3270 0.6841 0.032 Uiso 1 1 calc R . .
C5 C 0.6335(6) 0.2588(4) 0.5644(2) 0.0262(9) Uani 1 1 d . . .
H5 H 0.6914 0.3122 0.5214 0.031 Uiso 1 1 calc R . .
C6 C 0.4886(5) 0.4893(4) 0.7017(2) 0.0185(7) Uani 1 1 d . . .
C7 C 0.4493(5) 0.5081(4) 0.6101(2) 0.0199(8) Uani 1 1 d . . .
H7 H 0.5267 0.5733 0.5785 0.024 Uiso 1 1 calc R . .
C8 C 0.2743(5) 0.4122(4) 0.5747(2) 0.0247(8) Uani 1 1 d . . .
H8 H 0.2144 0.4022 0.5154 0.030 Uiso 1 1 calc R . .
C9 C 0.2046(5) 0.3342(4) 0.6431(3) 0.0279(9) Uani 1 1 d . . .
H9 H 0.0900 0.2625 0.6374 0.034 Uiso 1 1 calc R . .
C10 C 0.3353(5) 0.3814(4) 0.7219(2) 0.0222(8) Uani 1 1 d . . .
H10 H 0.3228 0.3473 0.7779 0.027 Uiso 1 1 calc R . .
C11 C 0.2504(6) 0.0730(4) 0.4033(3) 0.0275(9) Uani 1 1 d . . .
C12 C 0.7447(5) 0.4798(4) 0.8602(2) 0.0212(8) Uani 1 1 d . . .
C13 C 0.8946(5) 0.4293(4) 0.8648(2) 0.0236(8) Uani 1 1 d . . .
H13 H 0.9762 0.4569 0.8247 0.028 Uiso 1 1 calc R . .
C14 C 0.9256(6) 0.3385(4) 0.9281(2) 0.0286(9) Uani 1 1 d . . .
H14 H 1.0278 0.3031 0.9310 0.034 Uiso 1 1 calc R . .
C15 C 0.8073(6) 0.2994(4) 0.9872(2) 0.0298(9) Uani 1 1 d . . .
H15 H 0.8290 0.2377 1.0309 0.036 Uiso 1 1 calc R . .
C16 C 0.6575(6) 0.3501(4) 0.9827(2) 0.0277(9) Uani 1 1 d . . .
H16 H 0.5766 0.3228 1.0232 0.033 Uiso 1 1 calc R . .
C17 C 0.6255(5) 0.4399(4) 0.9197(2) 0.0255(9) Uani 1 1 d . . .
H17 H 0.5227 0.4746 0.9167 0.031 Uiso 1 1 calc R . .
C18 C 0.6280(5) 0.7257(4) 0.8233(2) 0.0175(7) Uani 1 1 d . . .
C19 C 0.7456(5) 0.8081(4) 0.8938(2) 0.0256(9) Uani 1 1 d . . .
H19 H 0.8570 0.7890 0.9182 0.031 Uiso 1 1 calc R . .
C20 C 0.7020(6) 0.9189(4) 0.9292(2) 0.0299(9) Uani 1 1 d . . .
H20 H 0.7830 0.9751 0.9776 0.036 Uiso 1 1 calc R . .
C21 C 0.5399(6) 0.9463(4) 0.8932(2) 0.0250(9) Uani 1 1 d . . .
H21 H 0.5096 1.0218 0.9170 0.030 Uiso 1 1 calc R . .
C22 C 0.4225(6) 0.8649(4) 0.8234(2) 0.0287(9) Uani 1 1 d . . .
H22 H 0.3112 0.8843 0.7992 0.034 Uiso 1 1 calc R . .
C23 C 0.4656(5) 0.7543(4) 0.7881(2) 0.0229(8) Uani 1 1 d . . .
H23 H 0.3838 0.6982 0.7398 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P 2.2300(9) . ?
Au1 Cl1 2.2877(9) . ?
Au1 Au2 3.2131(2) 2_666 ?
Au2 C11 1.930(4) . ?
Au2 Cl2 2.2603(10) . ?
Au2 Au1 3.2131(2) 2_666 ?
Fe C1 2.016(4) . ?
Fe C6 2.026(3) . ?
Fe C10 2.037(3) . ?
Fe C2 2.042(4) . ?
Fe C7 2.047(4) . ?
Fe C3 2.050(4) . ?
Fe C5 2.053(4) . ?
Fe C4 2.055(4) . ?
Fe C9 2.057(4) . ?
Fe C8 2.069(4) . ?
P C6 1.789(4) . ?
P C18 1.814(4) . ?
P C12 1.822(4) . ?
N C11 1.147(5) . ?
N C1 1.399(5) . ?
C1 C5 1.411(6) . ?
C1 C2 1.416(5) . ?
C2 C3 1.419(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.431(5) . ?
C6 C7 1.433(5) . ?
C7 C8 1.420(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.384(5) . ?
C12 C17 1.398(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 C23 1.386(5) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 H23 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 Au1 Cl1 173.94(3) . . ?
P Au1 Au2 95.88(2) . 2_666 ?
Cl1 Au1 Au2 86.12(3) . 2_666 ?
C11 Au2 Cl2 176.92(12) . . ?
C11 Au2 Au1 79.73(11) . 2_666 ?
Cl2 Au2 Au1 102.32(3) . 2_666 ?
C1 Fe C6 168.04(16) . . ?
C1 Fe C10 150.27(17) . . ?
C6 Fe C10 41.25(15) . . ?
C1 Fe C2 40.84(15) . . ?
C6 Fe C2 149.44(15) . . ?
C10 Fe C2 115.27(16) . . ?
C1 Fe C7 130.19(14) . . ?
C6 Fe C7 41.20(13) . . ?
C10 Fe C7 68.85(15) . . ?
C2 Fe C7 166.96(15) . . ?
C1 Fe C3 67.62(15) . . ?
C6 Fe C3 116.86(15) . . ?
C10 Fe C3 106.23(15) . . ?
C2 Fe C3 40.59(16) . . ?
C7 Fe C3 152.11(16) . . ?
C1 Fe C5 40.56(16) . . ?
C6 Fe C5 128.99(16) . . ?
C10 Fe C5 166.53(16) . . ?
C2 Fe C5 69.19(16) . . ?
C7 Fe C5 109.84(15) . . ?
C3 Fe C5 68.29(16) . . ?
C1 Fe C4 67.46(15) . . ?
C6 Fe C4 108.16(15) . . ?
C10 Fe C4 127.68(15) . . ?
C2 Fe C4 68.42(17) . . ?
C7 Fe C4 119.86(16) . . ?
C3 Fe C4 40.34(16) . . ?
C5 Fe C4 40.41(15) . . ?
C1 Fe C9 118.32(16) . . ?
C6 Fe C9 68.83(15) . . ?
C10 Fe C9 40.70(15) . . ?
C2 Fe C9 106.41(17) . . ?
C7 Fe C9 68.06(16) . . ?
C3 Fe C9 126.99(17) . . ?
C5 Fe C9 152.32(16) . . ?
C4 Fe C9 165.26(16) . . ?
C1 Fe C8 109.96(15) . . ?
C6 Fe C8 68.66(14) . . ?
C10 Fe C8 68.21(15) . . ?
C2 Fe C8 128.02(16) . . ?
C7 Fe C8 40.37(15) . . ?
C3 Fe C8 165.23(17) . . ?
C5 Fe C8 120.10(15) . . ?
C4 Fe C8 153.65(16) . . ?
C9 Fe C8 40.09(15) . . ?
C6 P C18 104.75(16) . . ?
C6 P C12 106.94(17) . . ?
C18 P C12 105.71(16) . . ?
C6 P Au1 108.99(12) . . ?
C18 P Au1 113.65(12) . . ?
C12 P Au1 116.03(13) . . ?
C11 N C1 178.2(4) . . ?
N C1 C5 124.7(4) . . ?
N C1 C2 124.7(4) . . ?
C5 C1 C2 110.7(3) . . ?
N C1 Fe 126.7(3) . . ?
C5 C1 Fe 71.1(2) . . ?
C2 C1 Fe 70.6(2) . . ?
C1 C2 C3 105.9(4) . . ?
C1 C2 Fe 68.6(2) . . ?
C3 C2 Fe 70.0(2) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 Fe 70.0(2) . . ?
C2 C3 Fe 69.4(2) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 Fe 69.6(2) . . ?
C5 C4 Fe 69.7(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.6 . . ?
C1 C5 C4 106.1(3) . . ?
C1 C5 Fe 68.3(2) . . ?
C4 C5 Fe 69.9(2) . . ?
C1 C5 H5 127.0 . . ?
C4 C5 H5 127.0 . . ?
Fe C5 H5 126.4 . . ?
C10 C6 C7 107.4(3) . . ?
C10 C6 P 129.2(3) . . ?
C7 C6 P 123.4(3) . . ?
C10 C6 Fe 69.8(2) . . ?
C7 C6 Fe 70.2(2) . . ?
P C6 Fe 126.14(19) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe 70.6(2) . . ?
C6 C7 Fe 68.6(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe 69.5(2) . . ?
C7 C8 Fe 69.0(2) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 127.2 . . ?
C8 C9 C10 108.4(3) . . ?
C8 C9 Fe 70.4(2) . . ?
C10 C9 Fe 68.9(2) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe 70.4(2) . . ?
C6 C10 Fe 68.96(19) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.1 . . ?
N C11 Au2 178.2(4) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 P 120.1(3) . . ?
C17 C12 P 119.7(3) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 P 120.0(3) . . ?
C23 C18 P 120.5(3) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_ks374
_database_code_depnum_ccdc_archive 'CCDC 1558582'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Fe N3 P S'
_chemical_formula_sum            'C22 H18 Fe N3 P S'
_chemical_formula_weight         443.27

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/n'
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   13.0004(3)
_cell_length_b                   8.9356(2)
_cell_length_c                   34.3940(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0205(8)
_cell_angle_gamma                90.00
_cell_volume                     3956.34(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9170
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.6661

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67506
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9086
_reflns_number_gt                8528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+6.8222P] 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         9086
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59187(2) 0.47181(3) 0.249441(8) 0.01497(8) Uani 1 1 d . . .
S1 S 0.49971(4) 0.04935(6) 0.197242(16) 0.02006(11) Uani 1 1 d . . .
P1 P 0.41159(4) 0.21926(6) 0.206736(15) 0.01437(11) Uani 1 1 d . . .
N1 N 0.58972(19) 0.6804(3) 0.32222(7) 0.0365(5) Uani 1 1 d . . .
N2 N 0.62591(17) 0.7998(3) 0.31218(6) 0.0311(5) Uani 1 1 d . . .
N3 N 0.6532(2) 0.9157(3) 0.30531(9) 0.0480(7) Uani 1 1 d . . .
C1 C 0.62716(18) 0.5500(3) 0.30555(6) 0.0224(5) Uani 1 1 d . . .
C2 C 0.72008(17) 0.5329(3) 0.28812(6) 0.0209(4) Uani 1 1 d . . .
H2 H 0.7685 0.6092 0.2842 0.025 Uiso 1 1 calc R . .
C3 C 0.72593(18) 0.3792(3) 0.27774(7) 0.0240(5) Uani 1 1 d . . .
H3 H 0.7797 0.3345 0.2657 0.029 Uiso 1 1 calc R . .
C4 C 0.6379(2) 0.3041(3) 0.28844(7) 0.0272(5) Uani 1 1 d . . .
H4 H 0.6229 0.2006 0.2848 0.033 Uiso 1 1 calc R . .
C5 C 0.57619(19) 0.4095(3) 0.30557(7) 0.0251(5) Uani 1 1 d . . .
H5 H 0.5126 0.3899 0.3153 0.030 Uiso 1 1 calc R . .
C6 C 0.47972(16) 0.3936(2) 0.20750(6) 0.0167(4) Uani 1 1 d . . .
C7 C 0.44922(17) 0.5345(2) 0.22205(7) 0.0222(4) Uani 1 1 d . . .
H7 H 0.3893 0.5525 0.2343 0.027 Uiso 1 1 calc R . .
C8 C 0.52434(19) 0.6427(3) 0.21486(7) 0.0253(5) Uani 1 1 d . . .
H8 H 0.5233 0.7458 0.2216 0.030 Uiso 1 1 calc R . .
C9 C 0.60128(19) 0.5708(3) 0.19599(7) 0.0238(5) Uani 1 1 d . . .
H9 H 0.6606 0.6175 0.1880 0.029 Uiso 1 1 calc R . .
C10 C 0.57432(17) 0.4165(3) 0.19111(6) 0.0204(4) Uani 1 1 d . . .
H10 H 0.6120 0.3425 0.1792 0.024 Uiso 1 1 calc R . .
C12 C 0.30204(16) 0.2453(2) 0.16859(6) 0.0181(4) Uani 1 1 d . . .
C13 C 0.31488(19) 0.3332(3) 0.13622(7) 0.0288(5) Uani 1 1 d . . .
H13 H 0.3788 0.3837 0.1354 0.035 Uiso 1 1 calc R . .
C14 C 0.2348(2) 0.3479(4) 0.10513(8) 0.0391(7) Uani 1 1 d . . .
H14 H 0.2442 0.4083 0.0832 0.047 Uiso 1 1 calc R . .
C15 C 0.1423(2) 0.2750(4) 0.10613(8) 0.0362(6) Uani 1 1 d . . .
H15 H 0.0876 0.2849 0.0849 0.043 Uiso 1 1 calc R . .
C16 C 0.12876(19) 0.1873(3) 0.13817(8) 0.0323(6) Uani 1 1 d . . .
H16 H 0.0646 0.1372 0.1388 0.039 Uiso 1 1 calc R . .
C17 C 0.20797(18) 0.1718(3) 0.16944(7) 0.0251(5) Uani 1 1 d . . .
H17 H 0.1980 0.1113 0.1913 0.030 Uiso 1 1 calc R . .
C18 C 0.35974(16) 0.2049(2) 0.25287(6) 0.0170(4) Uani 1 1 d . . .
C19 C 0.40324(17) 0.1020(3) 0.28071(7) 0.0211(4) Uani 1 1 d . . .
H19 H 0.4559 0.0358 0.2746 0.025 Uiso 1 1 calc R . .
C20 C 0.3700(2) 0.0952(3) 0.31749(7) 0.0281(5) Uani 1 1 d . . .
H20 H 0.4002 0.0249 0.3365 0.034 Uiso 1 1 calc R . .
C21 C 0.2930(2) 0.1909(3) 0.32627(7) 0.0306(5) Uani 1 1 d . . .
H21 H 0.2709 0.1870 0.3514 0.037 Uiso 1 1 calc R . .
C22 C 0.24780(19) 0.2927(3) 0.29861(8) 0.0279(5) Uani 1 1 d . . .
H22 H 0.1944 0.3575 0.3047 0.033 Uiso 1 1 calc R . .
C23 C 0.28062(17) 0.2999(3) 0.26187(7) 0.0224(4) Uani 1 1 d . . .
H23 H 0.2494 0.3692 0.2429 0.027 Uiso 1 1 calc R . .
Fe2 Fe 0.80648(3) 0.66531(5) 0.057490(11) 0.03425(11) Uani 1 1 d . . .
S2 S 0.89941(5) 0.26560(11) 0.01154(2) 0.0466(2) Uani 1 1 d . . .
P2 P 0.75735(5) 0.34093(8) 0.006158(18) 0.02729(14) Uani 1 1 d . . .
N4 N 0.9315(2) 0.9372(4) 0.09503(9) 0.0565(8) Uani 1 1 d . . .
N5 N 0.9973(2) 0.9595(3) 0.07239(10) 0.0543(7) Uani 1 1 d . . .
N6 N 1.0565(3) 0.9986(4) 0.05291(13) 0.0728(10) Uani 1 1 d . . .
C51 C 0.9006(3) 0.7860(4) 0.09791(9) 0.0444(7) Uani 1 1 d . . .
C52 C 0.9542(3) 0.6536(4) 0.08750(10) 0.0495(8) Uani 1 1 d . . .
H52 H 1.0166 0.6487 0.0761 0.059 Uiso 1 1 calc R . .
C53 C 0.8935(3) 0.5325(4) 0.09807(9) 0.0485(8) Uani 1 1 d . . .
H53 H 0.9096 0.4296 0.0953 0.058 Uiso 1 1 calc R . .
C54 C 0.8052(3) 0.5879(5) 0.11335(9) 0.0557(9) Uani 1 1 d . . .
H54 H 0.7519 0.5295 0.1222 0.067 Uiso 1 1 calc R . .
C55 C 0.8106(3) 0.7454(5) 0.11311(9) 0.0546(9) Uani 1 1 d . . .
H55 H 0.7616 0.8121 0.1218 0.065 Uiso 1 1 calc R . .
C56 C 0.7471(2) 0.5397(3) 0.01093(7) 0.0300(5) Uani 1 1 d . . .
C57 C 0.6664(2) 0.6227(3) 0.02580(8) 0.0359(6) Uani 1 1 d . . .
H57 H 0.6076 0.5817 0.0356 0.043 Uiso 1 1 calc R . .
C58 C 0.6903(3) 0.7775(4) 0.02325(9) 0.0461(8) Uani 1 1 d . . .
H58 H 0.6499 0.8580 0.0310 0.055 Uiso 1 1 calc R . .
C59 C 0.7842(3) 0.7910(4) 0.00732(9) 0.0487(8) Uani 1 1 d . . .
H59 H 0.8178 0.8823 0.0026 0.058 Uiso 1 1 calc R . .
C60 C 0.8201(2) 0.6456(4) -0.00043(8) 0.0410(7) Uani 1 1 d . . .
H60 H 0.8816 0.6226 -0.0112 0.049 Uiso 1 1 calc R . .
C62 C 0.68314(19) 0.2980(3) -0.04152(7) 0.0266(5) Uani 1 1 d . . .
C63 C 0.7038(2) 0.1656(3) -0.06050(8) 0.0342(6) Uani 1 1 d . . .
H63 H 0.7572 0.1004 -0.0489 0.041 Uiso 1 1 calc R . .
C64 C 0.6461(3) 0.1292(4) -0.09637(8) 0.0412(7) Uani 1 1 d . . .
H64 H 0.6605 0.0392 -0.1093 0.049 Uiso 1 1 calc R . .
C65 C 0.5684(2) 0.2227(3) -0.11323(8) 0.0393(7) Uani 1 1 d . . .
H65 H 0.5291 0.1969 -0.1377 0.047 Uiso 1 1 calc R . .
C66 C 0.5473(2) 0.3541(3) -0.09469(7) 0.0347(6) Uani 1 1 d . . .
H66 H 0.4935 0.4184 -0.1064 0.042 Uiso 1 1 calc R . .
C67 C 0.6052(2) 0.3922(3) -0.05879(7) 0.0298(5) Uani 1 1 d . . .
H67 H 0.5911 0.4829 -0.0462 0.036 Uiso 1 1 calc R . .
C68 C 0.68059(19) 0.2619(3) 0.04145(7) 0.0276(5) Uani 1 1 d . . .
C69 C 0.5727(2) 0.2606(4) 0.03411(8) 0.0386(7) Uani 1 1 d . . .
H69 H 0.5384 0.2982 0.0099 0.046 Uiso 1 1 calc R . .
C70 C 0.5146(2) 0.2048(4) 0.06191(9) 0.0444(7) Uani 1 1 d . . .
H70 H 0.4409 0.2040 0.0567 0.053 Uiso 1 1 calc R . .
C71 C 0.5646(3) 0.1504(4) 0.09710(8) 0.0411(7) Uani 1 1 d . . .
H71 H 0.5252 0.1140 0.1163 0.049 Uiso 1 1 calc R . .
C72 C 0.6715(3) 0.1487(3) 0.10447(8) 0.0410(7) Uani 1 1 d . . .
H72 H 0.7055 0.1096 0.1286 0.049 Uiso 1 1 calc R . .
C73 C 0.7301(2) 0.2041(3) 0.07664(8) 0.0330(6) Uani 1 1 d . . .
H73 H 0.8038 0.2023 0.0817 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.027(2) . ?
Fe1 C7 2.038(2) . ?
Fe1 C1 2.044(2) . ?
Fe1 C4 2.045(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C10 2.048(2) . ?
Fe1 C3 2.048(2) . ?
Fe1 C8 2.056(2) . ?
Fe1 C2 2.056(2) . ?
Fe1 C9 2.059(2) . ?
S1 P1 1.9566(7) . ?
P1 C6 1.791(2) . ?
P1 C12 1.812(2) . ?
P1 C18 1.813(2) . ?
N1 N2 1.235(3) . ?
N1 C1 1.414(3) . ?
N2 N3 1.130(4) . ?
C1 C5 1.420(3) . ?
C1 C2 1.430(3) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(3) . ?
C6 C10 1.437(3) . ?
C7 C8 1.420(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 C23 1.401(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
Fe2 C56 2.019(2) . ?
Fe2 C57 2.024(3) . ?
Fe2 C51 2.030(3) . ?
Fe2 C60 2.032(3) . ?
Fe2 C55 2.036(3) . ?
Fe2 C58 2.044(3) . ?
Fe2 C54 2.044(3) . ?
Fe2 C59 2.046(3) . ?
Fe2 C53 2.048(3) . ?
Fe2 C52 2.052(3) . ?
S2 P2 1.9500(10) . ?
P2 C56 1.790(3) . ?
P2 C68 1.818(3) . ?
P2 C62 1.824(2) . ?
N4 N5 1.251(4) . ?
N4 C51 1.417(5) . ?
N5 N6 1.143(5) . ?
C51 C55 1.395(5) . ?
C51 C52 1.443(5) . ?
C52 C53 1.417(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.409(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.433(4) . ?
C56 C57 1.437(4) . ?
C57 C58 1.423(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C67 1.386(4) . ?
C62 C63 1.395(4) . ?
C63 C64 1.390(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.389(3) . ?
C68 C69 1.390(4) . ?
C69 C70 1.392(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(4) . ?
C72 H72 0.9500 . ?
C73 H73 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 C7 41.22(9) . . ?
C6 Fe1 C1 146.56(9) . . ?
C7 Fe1 C1 114.36(10) . . ?
C6 Fe1 C4 109.27(9) . . ?
C7 Fe1 C4 132.00(10) . . ?
C1 Fe1 C4 67.95(10) . . ?
C6 Fe1 C5 114.92(9) . . ?
C7 Fe1 C5 107.87(10) . . ?
C1 Fe1 C5 40.62(9) . . ?
C4 Fe1 C5 40.57(10) . . ?
C6 Fe1 C10 41.31(8) . . ?
C7 Fe1 C10 69.12(9) . . ?
C1 Fe1 C10 170.87(9) . . ?
C4 Fe1 C10 116.64(10) . . ?
C5 Fe1 C10 147.84(9) . . ?
C6 Fe1 C3 132.76(9) . . ?
C7 Fe1 C3 171.79(10) . . ?
C1 Fe1 C3 68.00(9) . . ?
C4 Fe1 C3 40.57(10) . . ?
C5 Fe1 C3 68.41(10) . . ?
C10 Fe1 C3 109.83(10) . . ?
C6 Fe1 C8 68.74(9) . . ?
C7 Fe1 C8 40.60(9) . . ?
C1 Fe1 C8 108.28(10) . . ?
C4 Fe1 C8 170.57(11) . . ?
C5 Fe1 C8 131.07(11) . . ?
C10 Fe1 C8 68.41(10) . . ?
C3 Fe1 C8 147.28(10) . . ?
C6 Fe1 C2 171.80(9) . . ?
C7 Fe1 C2 146.04(9) . . ?
C1 Fe1 C2 40.82(9) . . ?
C4 Fe1 C2 68.49(9) . . ?
C5 Fe1 C2 68.92(9) . . ?
C10 Fe1 C2 131.86(9) . . ?
C3 Fe1 C2 40.58(9) . . ?
C8 Fe1 C2 114.80(9) . . ?
C6 Fe1 C9 68.84(8) . . ?
C7 Fe1 C9 68.46(10) . . ?
C1 Fe1 C9 131.50(9) . . ?
C4 Fe1 C9 148.46(11) . . ?
C5 Fe1 C9 170.13(10) . . ?
C10 Fe1 C9 40.64(9) . . ?
C3 Fe1 C9 116.43(10) . . ?
C8 Fe1 C9 40.37(10) . . ?
C2 Fe1 C9 108.65(9) . . ?
C6 P1 C12 103.65(10) . . ?
C6 P1 C18 106.99(10) . . ?
C12 P1 C18 106.99(10) . . ?
C6 P1 S1 112.20(7) . . ?
C12 P1 S1 113.46(7) . . ?
C18 P1 S1 112.90(7) . . ?
N2 N1 C1 115.6(2) . . ?
N3 N2 N1 173.3(3) . . ?
N1 C1 C5 122.8(2) . . ?
N1 C1 C2 128.1(2) . . ?
C5 C1 C2 109.1(2) . . ?
N1 C1 Fe1 128.31(18) . . ?
C5 C1 Fe1 69.80(13) . . ?
C2 C1 Fe1 70.05(12) . . ?
C3 C2 C1 106.6(2) . . ?
C3 C2 Fe1 69.43(12) . . ?
C1 C2 Fe1 69.13(12) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 Fe1 69.57(13) . . ?
C2 C3 Fe1 69.99(12) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 Fe1 69.78(13) . . ?
C3 C4 Fe1 69.86(13) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.2(2) . . ?
C4 C5 Fe1 69.65(13) . . ?
C1 C5 Fe1 69.58(13) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.82(19) . . ?
C7 C6 P1 127.59(17) . . ?
C10 C6 P1 124.51(17) . . ?
C7 C6 Fe1 69.81(12) . . ?
C10 C6 Fe1 70.14(12) . . ?
P1 C6 Fe1 127.99(11) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 70.37(13) . . ?
C6 C7 Fe1 68.97(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe1 69.96(13) . . ?
C7 C8 Fe1 69.04(12) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe1 69.68(13) . . ?
C10 C9 Fe1 69.25(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 107.5(2) . . ?
C9 C10 Fe1 70.11(13) . . ?
C6 C10 Fe1 68.56(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.7 . . ?
C13 C12 C17 119.1(2) . . ?
C13 C12 P1 118.82(17) . . ?
C17 C12 P1 121.89(17) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 119.3(2) . . ?
C19 C18 P1 118.98(16) . . ?
C23 C18 P1 121.64(17) . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C56 Fe2 C57 41.63(11) . . ?
C56 Fe2 C51 165.04(13) . . ?
C57 Fe2 C51 151.66(13) . . ?
C56 Fe2 C60 41.42(10) . . ?
C57 Fe2 C60 69.55(12) . . ?
C51 Fe2 C60 126.22(13) . . ?
C56 Fe2 C55 153.85(14) . . ?
C57 Fe2 C55 118.40(14) . . ?
C51 Fe2 C55 40.14(14) . . ?
C60 Fe2 C55 163.15(15) . . ?
C56 Fe2 C58 69.25(12) . . ?
C57 Fe2 C58 40.94(12) . . ?
C51 Fe2 C58 117.43(14) . . ?
C60 Fe2 C58 68.65(14) . . ?
C55 Fe2 C58 106.82(15) . . ?
C56 Fe2 C54 120.34(13) . . ?
C57 Fe2 C54 108.53(14) . . ?
C51 Fe2 C54 67.62(15) . . ?
C60 Fe2 C54 154.88(15) . . ?
C55 Fe2 C54 40.40(15) . . ?
C58 Fe2 C54 127.24(16) . . ?
C56 Fe2 C59 69.07(12) . . ?
C57 Fe2 C59 68.78(12) . . ?
C51 Fe2 C59 106.67(13) . . ?
C60 Fe2 C59 40.71(14) . . ?
C55 Fe2 C59 125.56(16) . . ?
C58 Fe2 C59 40.38(14) . . ?
C54 Fe2 C59 163.72(16) . . ?
C56 Fe2 C53 109.38(13) . . ?
C57 Fe2 C53 128.90(13) . . ?
C51 Fe2 C53 67.56(14) . . ?
C60 Fe2 C53 120.16(15) . . ?
C55 Fe2 C53 67.92(15) . . ?
C58 Fe2 C53 166.01(15) . . ?
C54 Fe2 C53 40.52(15) . . ?
C59 Fe2 C53 153.22(16) . . ?
C56 Fe2 C52 126.72(13) . . ?
C57 Fe2 C52 165.93(13) . . ?
C51 Fe2 C52 41.41(13) . . ?
C60 Fe2 C52 106.58(14) . . ?
C55 Fe2 C52 69.24(15) . . ?
C58 Fe2 C52 151.56(14) . . ?
C54 Fe2 C52 68.90(16) . . ?
C59 Fe2 C52 117.69(15) . . ?
C53 Fe2 C52 40.42(14) . . ?
C56 P2 C68 105.62(12) . . ?
C56 P2 C62 104.74(12) . . ?
C68 P2 C62 104.35(11) . . ?
C56 P2 S2 114.54(9) . . ?
C68 P2 S2 113.78(9) . . ?
C62 P2 S2 112.82(9) . . ?
N5 N4 C51 114.9(3) . . ?
N6 N5 N4 171.3(4) . . ?
C55 C51 N4 122.3(3) . . ?
C55 C51 C52 109.8(3) . . ?
N4 C51 C52 127.8(3) . . ?
C55 C51 Fe2 70.19(18) . . ?
N4 C51 Fe2 127.5(2) . . ?
C52 C51 Fe2 70.14(16) . . ?
C53 C52 C51 104.9(3) . . ?
C53 C52 Fe2 69.65(18) . . ?
C51 C52 Fe2 68.45(17) . . ?
C53 C52 H52 127.5 . . ?
C51 C52 H52 127.5 . . ?
Fe2 C52 H52 125.9 . . ?
C52 C53 C54 109.7(3) . . ?
C52 C53 Fe2 69.93(18) . . ?
C54 C53 Fe2 69.58(19) . . ?
C52 C53 H53 125.1 . . ?
C54 C53 H53 125.1 . . ?
Fe2 C53 H53 126.9 . . ?
C55 C54 C53 107.7(4) . . ?
C55 C54 Fe2 69.49(19) . . ?
C53 C54 Fe2 69.90(19) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
Fe2 C54 H54 126.0 . . ?
C51 C55 C54 107.9(4) . . ?
C51 C55 Fe2 69.67(17) . . ?
C54 C55 Fe2 70.11(19) . . ?
C51 C55 H55 126.1 . . ?
C54 C55 H55 126.1 . . ?
Fe2 C55 H55 125.7 . . ?
C60 C56 C57 107.5(3) . . ?
C60 C56 P2 124.8(2) . . ?
C57 C56 P2 127.8(2) . . ?
C60 C56 Fe2 69.79(15) . . ?
C57 C56 Fe2 69.37(15) . . ?
P2 C56 Fe2 126.82(14) . . ?
C58 C57 C56 107.7(3) . . ?
C58 C57 Fe2 70.28(17) . . ?
C56 C57 Fe2 69.00(14) . . ?
C58 C57 H57 126.2 . . ?
C56 C57 H57 126.2 . . ?
Fe2 C57 H57 126.1 . . ?
C59 C58 C57 108.4(3) . . ?
C59 C58 Fe2 69.88(18) . . ?
C57 C58 Fe2 68.78(17) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 127.1 . . ?
C58 C59 C60 108.6(3) . . ?
C58 C59 Fe2 69.74(17) . . ?
C60 C59 Fe2 69.13(17) . . ?
C58 C59 H59 125.7 . . ?
C60 C59 H59 125.7 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 107.9(3) . . ?
C59 C60 Fe2 70.16(17) . . ?
C56 C60 Fe2 68.79(15) . . ?
C59 C60 H60 126.1 . . ?
C56 C60 H60 126.1 . . ?
Fe2 C60 H60 126.5 . . ?
C67 C62 C63 119.4(2) . . ?
C67 C62 P2 121.4(2) . . ?
C63 C62 P2 119.2(2) . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.2(3) . . ?
C62 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C73 C68 C69 119.2(2) . . ?
C73 C68 P2 119.7(2) . . ?
C69 C68 P2 121.04(19) . . ?
C68 C69 C70 120.6(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 119.6(3) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C72 C71 C70 120.4(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.2(2) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 120.0(3) . . ?
C68 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_ks418
_database_code_depnum_ccdc_archive 'CCDC 1558583'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 B Fe N3 P'
_chemical_formula_sum            'C22 H21 B Fe N3 P'
_chemical_formula_weight         425.05

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9966(2)
_cell_length_b                   15.9714(4)
_cell_length_c                   12.5443(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8551(8)
_cell_angle_gamma                90.00
_cell_volume                     2000.33(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9018
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.756

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13324
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4583
_reflns_number_gt                4147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+1.6449P] 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         4583
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.94916(3) 0.166900(16) 0.116400(19) 0.02195(9) Uani 1 1 d . . .
P P 0.72369(4) 0.03112(3) 0.22127(3) 0.01976(11) Uani 1 1 d . . .
N1 N 0.9287(2) 0.36010(14) 0.1493(2) 0.0506(5) Uani 1 1 d . . .
N2 N 0.8250(2) 0.38065(14) 0.19637(18) 0.0490(5) Uani 1 1 d . . .
N3 N 0.7413(3) 0.40622(17) 0.2432(2) 0.0580(6) Uani 1 1 d . . .
B B 0.6902(3) -0.05166(15) 0.11158(18) 0.0322(5) Uani 1 1 d . . .
H1B H 0.5856 -0.0702 0.1197 0.039 Uiso 1 1 d R . .
H2B H 0.7051 -0.0230 0.0348 0.039 Uiso 1 1 d R . .
H3B H 0.7555 -0.1005 0.1323 0.039 Uiso 1 1 d R . .
C1 C 0.9139(3) 0.29016(13) 0.07961(18) 0.0375(5) Uani 1 1 d . . .
C2 C 1.0178(2) 0.25729(15) 0.01839(19) 0.0416(5) Uani 1 1 d . . .
H2 H 1.1076 0.2768 0.0182 0.050 Uiso 1 1 calc R . .
C3 C 0.9614(3) 0.18927(15) -0.04271(17) 0.0414(5) Uani 1 1 d . . .
H3 H 1.0067 0.1552 -0.0915 0.050 Uiso 1 1 calc R . .
C4 C 0.8257(3) 0.18195(15) -0.01718(17) 0.0394(5) Uani 1 1 d . . .
H4 H 0.7639 0.1419 -0.0464 0.047 Uiso 1 1 calc R . .
C5 C 0.7971(2) 0.24330(14) 0.05808(18) 0.0379(5) Uani 1 1 d . . .
H5 H 0.7134 0.2517 0.0891 0.045 Uiso 1 1 calc R . .
C6 C 0.88704(17) 0.07664(11) 0.21807(13) 0.0201(3) Uani 1 1 d . . .
C7 C 0.94070(18) 0.14758(12) 0.27622(14) 0.0234(4) Uani 1 1 d . . .
H7 H 0.8940 0.1815 0.3243 0.028 Uiso 1 1 calc R . .
C8 C 1.07630(19) 0.15804(13) 0.24894(15) 0.0283(4) Uani 1 1 d . . .
H8 H 1.1361 0.2001 0.2761 0.034 Uiso 1 1 calc R . .
C9 C 1.10686(19) 0.09483(13) 0.17415(16) 0.0297(4) Uani 1 1 d . . .
H9 H 1.1905 0.0875 0.1426 0.036 Uiso 1 1 calc R . .
C10 C 0.99120(19) 0.04451(12) 0.15470(15) 0.0253(4) Uani 1 1 d . . .
H10 H 0.9840 -0.0022 0.1079 0.030 Uiso 1 1 calc R . .
C12 C 0.71093(18) -0.01221(11) 0.35415(14) 0.0214(3) Uani 1 1 d . . .
C13 C 0.8125(2) -0.00631(13) 0.43373(16) 0.0308(4) Uani 1 1 d . . .
H13 H 0.8935 0.0219 0.4199 0.037 Uiso 1 1 calc R . .
C14 C 0.7955(2) -0.04171(14) 0.53380(17) 0.0343(5) Uani 1 1 d . . .
H14 H 0.8647 -0.0373 0.5882 0.041 Uiso 1 1 calc R . .
C15 C 0.6780(2) -0.08329(13) 0.55396(16) 0.0317(4) Uani 1 1 d . . .
H15 H 0.6667 -0.1076 0.6220 0.038 Uiso 1 1 calc R . .
C16 C 0.5776(2) -0.08935(14) 0.47540(16) 0.0352(5) Uani 1 1 d . . .
H16 H 0.4971 -0.1179 0.4895 0.042 Uiso 1 1 calc R . .
C17 C 0.5931(2) -0.05397(13) 0.37558(16) 0.0303(4) Uani 1 1 d . . .
H17 H 0.5231 -0.0583 0.3218 0.036 Uiso 1 1 calc R . .
C18 C 0.60396(17) 0.11641(11) 0.21820(14) 0.0223(3) Uani 1 1 d . . .
C19 C 0.60126(19) 0.17397(11) 0.30230(16) 0.0259(4) Uani 1 1 d . . .
H19 H 0.6629 0.1687 0.3621 0.031 Uiso 1 1 calc R . .
C20 C 0.5086(2) 0.23861(13) 0.29829(19) 0.0345(5) Uani 1 1 d . . .
H20 H 0.5071 0.2780 0.3550 0.041 Uiso 1 1 calc R . .
C21 C 0.4179(2) 0.24573(14) 0.2110(2) 0.0404(5) Uani 1 1 d . . .
H21 H 0.3536 0.2896 0.2088 0.048 Uiso 1 1 calc R . .
C22 C 0.4208(2) 0.18952(15) 0.1279(2) 0.0394(5) Uani 1 1 d . . .
H22 H 0.3594 0.1953 0.0681 0.047 Uiso 1 1 calc R . .
C23 C 0.51334(19) 0.12434(13) 0.13093(17) 0.0303(4) Uani 1 1 d . . .
H23 H 0.5146 0.0854 0.0737 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C7 2.0344(17) . ?
Fe C3 2.037(2) . ?
Fe C2 2.037(2) . ?
Fe C6 2.0419(16) . ?
Fe C4 2.045(2) . ?
Fe C8 2.0468(19) . ?
Fe C1 2.049(2) . ?
Fe C10 2.0514(18) . ?
Fe C9 2.0545(19) . ?
Fe C5 2.055(2) . ?
P C6 1.7898(18) . ?
P C18 1.8125(18) . ?
P C12 1.8151(18) . ?
P B 1.925(2) . ?
N1 N2 1.261(3) . ?
N1 C1 1.422(3) . ?
N2 N3 1.123(3) . ?
B H1B 1.0962 . ?
B H2B 1.0838 . ?
B H3B 1.0412 . ?
C1 C5 1.401(3) . ?
C1 C2 1.423(4) . ?
C2 C3 1.429(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.392(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 H23 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
C7 Fe C3 178.26(9) . . ?
C7 Fe C2 137.22(9) . . ?
C3 Fe C2 41.07(10) . . ?
C7 Fe C6 41.28(7) . . ?
C3 Fe C6 140.42(9) . . ?
C2 Fe C6 177.81(8) . . ?
C7 Fe C4 140.55(9) . . ?
C3 Fe C4 40.53(10) . . ?
C2 Fe C4 68.29(10) . . ?
C6 Fe C4 113.88(8) . . ?
C7 Fe C8 40.85(7) . . ?
C3 Fe C8 137.97(9) . . ?
C2 Fe C8 108.96(9) . . ?
C6 Fe C8 68.88(7) . . ?
C4 Fe C8 177.02(9) . . ?
C7 Fe C1 110.65(8) . . ?
C3 Fe C1 68.21(9) . . ?
C2 Fe C1 40.76(10) . . ?
C6 Fe C1 139.89(8) . . ?
C4 Fe C1 67.19(9) . . ?
C8 Fe C1 110.03(9) . . ?
C7 Fe C10 69.07(8) . . ?
C3 Fe C10 112.02(9) . . ?
C2 Fe C10 138.18(9) . . ?
C6 Fe C10 41.07(7) . . ?
C4 Fe C10 114.34(9) . . ?
C8 Fe C10 68.42(8) . . ?
C1 Fe C10 178.03(9) . . ?
C7 Fe C9 68.67(8) . . ?
C3 Fe C9 111.17(9) . . ?
C2 Fe C9 109.52(9) . . ?
C6 Fe C9 68.66(7) . . ?
C4 Fe C9 140.88(9) . . ?
C8 Fe C9 40.57(9) . . ?
C1 Fe C9 137.59(9) . . ?
C10 Fe C9 40.44(8) . . ?
C7 Fe C5 112.00(9) . . ?
C3 Fe C5 68.07(10) . . ?
C2 Fe C5 68.28(9) . . ?
C6 Fe C5 113.52(8) . . ?
C4 Fe C5 39.93(10) . . ?
C8 Fe C5 138.46(9) . . ?
C1 Fe C5 39.93(10) . . ?
C10 Fe C5 142.04(9) . . ?
C9 Fe C5 177.49(9) . . ?
C6 P C18 107.24(8) . . ?
C6 P C12 106.34(8) . . ?
C18 P C12 103.27(8) . . ?
C6 P B 112.90(9) . . ?
C18 P B 114.19(10) . . ?
C12 P B 112.14(9) . . ?
N2 N1 C1 115.4(2) . . ?
N3 N2 N1 172.1(3) . . ?
P B H1B 104.6 . . ?
P B H2B 108.6 . . ?
H1B B H2B 111.7 . . ?
P B H3B 104.6 . . ?
H1B B H3B 111.4 . . ?
H2B B H3B 115.2 . . ?
C5 C1 N1 126.8(2) . . ?
C5 C1 C2 108.8(2) . . ?
N1 C1 C2 124.4(2) . . ?
C5 C1 Fe 70.28(12) . . ?
N1 C1 Fe 127.22(16) . . ?
C2 C1 Fe 69.20(12) . . ?
C1 C2 C3 106.9(2) . . ?
C1 C2 Fe 70.04(12) . . ?
C3 C2 Fe 69.46(12) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Fe C2 H2 125.5 . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 Fe 70.03(12) . . ?
C2 C3 Fe 69.47(12) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe C3 H3 125.8 . . ?
C5 C4 C3 109.0(2) . . ?
C5 C4 Fe 70.41(12) . . ?
C3 C4 Fe 69.44(12) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe 69.66(13) . . ?
C1 C5 Fe 69.79(12) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.1 . . ?
C10 C6 C7 107.46(16) . . ?
C10 C6 P 123.70(14) . . ?
C7 C6 P 128.82(13) . . ?
C10 C6 Fe 69.82(10) . . ?
C7 C6 Fe 69.08(10) . . ?
P C6 Fe 127.38(9) . . ?
C8 C7 C6 107.83(17) . . ?
C8 C7 Fe 70.04(10) . . ?
C6 C7 Fe 69.64(10) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.8 . . ?
C9 C8 C7 108.27(17) . . ?
C9 C8 Fe 70.01(11) . . ?
C7 C8 Fe 69.11(10) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.6 . . ?
C10 C9 C8 108.40(16) . . ?
C10 C9 Fe 69.66(10) . . ?
C8 C9 Fe 69.42(11) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.7 . . ?
C9 C10 C6 108.03(17) . . ?
C9 C10 Fe 69.90(11) . . ?
C6 C10 Fe 69.11(10) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.6 . . ?
C13 C12 C17 119.23(17) . . ?
C13 C12 P 123.44(14) . . ?
C17 C12 P 117.33(14) . . ?
C12 C13 C14 120.08(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.92(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.51(18) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.16(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.78(18) . . ?
C23 C18 P 119.24(14) . . ?
C19 C18 P 120.98(14) . . ?
C20 C19 C18 119.96(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.7(2) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.065

# start Validation Reply Form
_vrf_PLAT230_ks418               
;
PROBLEM: Hirshfeld Test Diff for N1 -- C1 ... 7.4 s.u.  
RESPONSE: Thermal motion at the N1--C1 bond is probably 
affected by the rigidity of the rod-like azide substituent.
;
####################################################################### 
# 
# 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_ks409
_database_code_depnum_ccdc_archive 'CCDC 1558588'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Au Cl Fe N P'
_chemical_formula_sum            'C23 H18 Au Cl Fe N P'
_chemical_formula_weight         627.62

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.45980(10)
_cell_length_b                   18.9243(3)
_cell_length_c                   12.8116(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3304(6)
_cell_angle_gamma                90.00
_cell_volume                     2045.23(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7434
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.93

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    8.092
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.642

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16559
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4692
_reflns_number_gt                4097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2015.3.1.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0156P)²+0.4454P] 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         4692
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0399
_refine_ls_wR_factor_gt          0.0381
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.145670(12) 0.391448(6) 0.134804(8) 0.01938(4) Uani 0.9831(3) 1 d P . .
Au2 Au 0.0474(7) 0.3793(3) 0.1953(5) 0.01938(4) Uani 0.0169(3) 1 d P . .
Fe Fe 0.43405(4) 0.29476(2) 0.38566(3) 0.01816(9) Uani 1 1 d . . .
Cl Cl 0.00719(9) 0.33520(4) -0.00141(6) 0.03181(17) Uani 1 1 d . . .
P P 0.29520(8) 0.44550(4) 0.26152(5) 0.01744(15) Uani 1 1 d . . .
N N 0.7506(3) 0.30686(15) 0.28927(19) 0.0324(6) Uani 1 1 d . . .
C1 C 0.6179(3) 0.26542(16) 0.3040(2) 0.0267(6) Uani 1 1 d . . .
C2 C 0.4763(4) 0.26468(15) 0.2377(2) 0.0263(6) Uani 1 1 d . . .
H2 H 0.4548 0.2917 0.1757 0.032 Uiso 1 1 calc R . .
C3 C 0.3729(4) 0.21597(16) 0.2814(2) 0.0305(7) Uani 1 1 d . . .
H3 H 0.2688 0.2046 0.2535 0.037 Uiso 1 1 calc R . .
C4 C 0.4503(4) 0.18681(16) 0.3738(2) 0.0342(8) Uani 1 1 d . . .
H4 H 0.4073 0.1525 0.4178 0.041 Uiso 1 1 calc R . .
C5 C 0.6033(4) 0.21785(16) 0.3890(2) 0.0332(7) Uani 1 1 d . . .
H5 H 0.6807 0.2087 0.4450 0.040 Uiso 1 1 calc R . .
C6 C 0.3374(3) 0.39254(14) 0.37634(19) 0.0179(5) Uani 1 1 d . . .
C7 C 0.2298(3) 0.34342(15) 0.4178(2) 0.0232(6) Uani 1 1 d . . .
H7 H 0.1265 0.3323 0.3880 0.028 Uiso 1 1 calc R . .
C8 C 0.3040(3) 0.31424(15) 0.5108(2) 0.0239(6) Uani 1 1 d . . .
H8 H 0.2587 0.2802 0.5543 0.029 Uiso 1 1 calc R . .
C9 C 0.4575(3) 0.34447(15) 0.5283(2) 0.0227(6) Uani 1 1 d . . .
H9 H 0.5326 0.3343 0.5851 0.027 Uiso 1 1 calc R . .
C10 C 0.4786(3) 0.39279(14) 0.44530(19) 0.0189(6) Uani 1 1 d . . .
H10 H 0.5706 0.4204 0.4371 0.023 Uiso 1 1 calc R . .
C11 C 0.8618(4) 0.3404(2) 0.2781(3) 0.0432(9) Uani 1 1 d . . .
C12 C 0.4868(3) 0.47279(14) 0.2195(2) 0.0189(6) Uani 1 1 d . . .
C13 C 0.5367(3) 0.44754(16) 0.1254(2) 0.0255(6) Uani 1 1 d . . .
H13 H 0.4695 0.4175 0.0823 0.031 Uiso 1 1 calc R . .
C14 C 0.6855(4) 0.46643(18) 0.0946(2) 0.0348(8) Uani 1 1 d . . .
H14 H 0.7194 0.4495 0.0302 0.042 Uiso 1 1 calc R . .
C15 C 0.7835(4) 0.50955(17) 0.1571(2) 0.0337(7) Uani 1 1 d . . .
H15 H 0.8847 0.5223 0.1357 0.040 Uiso 1 1 calc R . .
C16 C 0.7352(3) 0.53437(16) 0.2509(2) 0.0295(7) Uani 1 1 d . . .
H16 H 0.8038 0.5634 0.2946 0.035 Uiso 1 1 calc R . .
C17 C 0.5864(3) 0.51685(15) 0.2813(2) 0.0241(6) Uani 1 1 d . . .
H17 H 0.5522 0.5351 0.3449 0.029 Uiso 1 1 calc R . .
C18 C 0.2089(3) 0.52541(14) 0.3121(2) 0.0179(6) Uani 1 1 d . . .
C19 C 0.1747(3) 0.58175(16) 0.2439(2) 0.0251(6) Uani 1 1 d . . .
H19 H 0.1956 0.5776 0.1723 0.030 Uiso 1 1 calc R . .
C20 C 0.1105(3) 0.64373(16) 0.2800(3) 0.0302(7) Uani 1 1 d . . .
H20 H 0.0864 0.6818 0.2331 0.036 Uiso 1 1 calc R . .
C21 C 0.0815(3) 0.64995(17) 0.3845(3) 0.0321(7) Uani 1 1 d . . .
H21 H 0.0408 0.6929 0.4098 0.039 Uiso 1 1 calc R . .
C22 C 0.1118(3) 0.59384(17) 0.4519(2) 0.0315(7) Uani 1 1 d . . .
H22 H 0.0887 0.5978 0.5231 0.038 Uiso 1 1 calc R . .
C23 C 0.1757(3) 0.53172(16) 0.4161(2) 0.0248(6) Uani 1 1 d . . .
H23 H 0.1968 0.4934 0.4629 0.030 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 1.201(6) . ?
Au1 P 2.2298(7) . ?
Au1 Cl 2.2896(7) . ?
Au2 C11 2.094(7) 1_455 ?
Au2 P 2.532(6) . ?
Au2 Cl 2.653(6) . ?
Fe C1 2.017(3) . ?
Fe C6 2.023(3) . ?
Fe C7 2.028(3) . ?
Fe C10 2.031(3) . ?
Fe C2 2.037(3) . ?
Fe C5 2.040(3) . ?
Fe C3 2.042(3) . ?
Fe C8 2.046(3) . ?
Fe C9 2.051(3) . ?
Fe C4 2.054(3) . ?
P C6 1.794(3) . ?
P C18 1.819(3) . ?
P C12 1.821(3) . ?
N C11 1.153(4) . ?
N C1 1.394(4) . ?
C1 C2 1.415(4) . ?
C1 C5 1.426(4) . ?
C2 C3 1.415(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.431(3) . ?
C6 C7 1.431(4) . ?
C7 C8 1.417(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 Au2 2.094(7) 1_655 ?
C12 C17 1.390(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.388(4) . ?
C18 C19 1.395(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 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 Au1 Cl 176.12(3) . . ?
C11 Au2 P 129.6(3) 1_455 . ?
Au1 Au2 Cl 59.5(2) . . ?
C11 Au2 Cl 108.8(3) 1_455 . ?
P Au2 Cl 121.2(2) . . ?
C1 Fe C6 123.04(11) . . ?
C1 Fe C7 158.86(12) . . ?
C6 Fe C7 41.38(10) . . ?
C1 Fe C10 108.55(12) . . ?
C6 Fe C10 41.35(10) . . ?
C7 Fe C10 69.25(11) . . ?
C1 Fe C2 40.86(12) . . ?
C6 Fe C2 107.42(11) . . ?
C7 Fe C2 121.86(11) . . ?
C10 Fe C2 124.40(12) . . ?
C1 Fe C5 41.15(12) . . ?
C6 Fe C5 159.04(12) . . ?
C7 Fe C5 158.04(12) . . ?
C10 Fe C5 122.26(12) . . ?
C2 Fe C5 69.39(12) . . ?
C1 Fe C3 68.08(12) . . ?
C6 Fe C3 123.24(12) . . ?
C7 Fe C3 106.66(12) . . ?
C10 Fe C3 160.69(11) . . ?
C2 Fe C3 40.60(12) . . ?
C5 Fe C3 68.62(13) . . ?
C1 Fe C8 159.70(12) . . ?
C6 Fe C8 69.06(11) . . ?
C7 Fe C8 40.71(10) . . ?
C10 Fe C8 68.66(11) . . ?
C2 Fe C8 157.31(12) . . ?
C5 Fe C8 122.03(12) . . ?
C3 Fe C8 121.30(12) . . ?
C1 Fe C9 124.19(12) . . ?
C6 Fe C9 69.18(10) . . ?
C7 Fe C9 68.75(11) . . ?
C10 Fe C9 40.82(10) . . ?
C2 Fe C9 160.96(12) . . ?
C5 Fe C9 106.74(12) . . ?
C3 Fe C9 156.94(12) . . ?
C8 Fe C9 40.60(11) . . ?
C1 Fe C4 68.24(13) . . ?
C6 Fe C4 159.15(12) . . ?
C7 Fe C4 121.98(13) . . ?
C10 Fe C4 157.65(12) . . ?
C2 Fe C4 68.63(12) . . ?
C5 Fe C4 40.63(13) . . ?
C3 Fe C4 40.57(12) . . ?
C8 Fe C4 106.27(12) . . ?
C9 Fe C4 121.31(12) . . ?
C6 P C18 103.47(12) . . ?
C6 P C12 105.93(12) . . ?
C18 P C12 105.05(12) . . ?
C6 P Au1 114.06(9) . . ?
C18 P Au1 114.80(8) . . ?
C12 P Au1 112.55(9) . . ?
C6 P Au2 96.14(16) . . ?
C18 P Au2 100.70(16) . . ?
C12 P Au2 140.72(16) . . ?
C11 N C1 178.9(3) . . ?
N C1 C2 125.3(3) . . ?
N C1 C5 125.1(3) . . ?
C2 C1 C5 109.5(3) . . ?
N C1 Fe 125.2(2) . . ?
C2 C1 Fe 70.33(16) . . ?
C5 C1 Fe 70.29(17) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 Fe 69.91(16) . . ?
C1 C2 Fe 68.82(15) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Fe C2 H2 126.2 . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 Fe 69.49(16) . . ?
C4 C3 Fe 70.16(17) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe 69.27(17) . . ?
C5 C4 Fe 69.15(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 106.6(3) . . ?
C4 C5 Fe 70.22(18) . . ?
C1 C5 Fe 68.56(16) . . ?
C4 C5 H5 126.7 . . ?
C1 C5 H5 126.7 . . ?
Fe C5 H5 126.1 . . ?
C10 C6 C7 107.4(2) . . ?
C10 C6 P 127.6(2) . . ?
C7 C6 P 125.0(2) . . ?
C10 C6 Fe 69.63(15) . . ?
C7 C6 Fe 69.49(15) . . ?
P C6 Fe 127.89(13) . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe 70.34(15) . . ?
C6 C7 Fe 69.13(15) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.2 . . ?
C7 C8 C9 108.5(2) . . ?
C7 C8 Fe 68.94(15) . . ?
C9 C8 Fe 69.90(15) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 107.8(2) . . ?
C8 C9 Fe 69.50(15) . . ?
C10 C9 Fe 68.82(15) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 127.2 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe 70.37(15) . . ?
C6 C10 Fe 69.02(15) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.3 . . ?
N C11 Au2 155.1(3) . 1_655 ?
C17 C12 C13 119.3(2) . . ?
C17 C12 P 121.1(2) . . ?
C13 C12 P 119.6(2) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 119.2(3) . . ?
C23 C18 P 121.9(2) . . ?
C19 C18 P 118.8(2) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_ks386
_database_code_depnum_ccdc_archive 'CCDC 1558584'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 Fe N O P'
_chemical_formula_sum            'C23 H20 Fe N O P'
_chemical_formula_weight         413.22

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7210(3)
_cell_length_b                   26.8385(8)
_cell_length_c                   9.5519(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4120(10)
_cell_angle_gamma                90.00
_cell_volume                     1952.70(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.888

_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            36002
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4458
_reflns_number_gt                4152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0231P)²+1.2478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4458
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.54355(3) 0.637600(7) 0.67006(2) 0.01890(6) Uani 1 1 d . . .
N N 0.73329(18) 0.73824(4) 0.73530(13) 0.0273(3) Uani 1 1 d . . .
H1N H 0.7685 0.7504 0.6544 0.033 Uiso 1 1 d R . .
P P 0.65988(4) 0.615706(12) 0.34153(3) 0.01580(7) Uani 1 1 d . . .
O O 0.81943(19) 0.73118(5) 0.97407(12) 0.0468(3) Uani 1 1 d . . .
C1 C 0.5747(2) 0.71143(5) 0.71826(15) 0.0254(3) Uani 1 1 d . . .
C2 C 0.4937(2) 0.68667(6) 0.82268(17) 0.0342(4) Uani 1 1 d . . .
H2 H 0.5379 0.6847 0.9214 0.041 Uiso 1 1 calc R . .
C3 C 0.3345(2) 0.66545(6) 0.7518(2) 0.0418(4) Uani 1 1 d . . .
H3 H 0.2534 0.6468 0.7955 0.050 Uiso 1 1 calc R . .
C4 C 0.3169(2) 0.67667(6) 0.6052(2) 0.0389(4) Uani 1 1 d . . .
H4 H 0.2225 0.6668 0.5339 0.047 Uiso 1 1 calc R . .
C5 C 0.4653(2) 0.70524(5) 0.58348(17) 0.0284(3) Uani 1 1 d . . .
H5 H 0.4877 0.7179 0.4953 0.034 Uiso 1 1 calc R . .
C6 C 0.65092(17) 0.59808(5) 0.52347(13) 0.0170(2) Uani 1 1 d . . .
C7 C 0.78276(17) 0.61279(5) 0.64029(14) 0.0199(3) Uani 1 1 d . . .
H7 H 0.8823 0.6330 0.6342 0.024 Uiso 1 1 calc R . .
C8 C 0.73840(19) 0.59185(5) 0.76697(14) 0.0238(3) Uani 1 1 d . . .
H8 H 0.8035 0.5956 0.8598 0.029 Uiso 1 1 calc R . .
C9 C 0.58015(19) 0.56446(5) 0.73051(14) 0.0226(3) Uani 1 1 d . . .
H9 H 0.5206 0.5468 0.7946 0.027 Uiso 1 1 calc R . .
C10 C 0.52631(18) 0.56802(5) 0.58102(14) 0.0196(3) Uani 1 1 d . . .
H10 H 0.4247 0.5530 0.5283 0.023 Uiso 1 1 calc R . .
C12 C 0.71587(16) 0.55550(5) 0.26950(13) 0.0160(2) Uani 1 1 d . . .
C13 C 0.68522(17) 0.54801(5) 0.12265(13) 0.0191(2) Uani 1 1 d . . .
H13 H 0.6230 0.5725 0.0624 0.023 Uiso 1 1 calc R . .
C14 C 0.74477(18) 0.50514(5) 0.06381(14) 0.0218(3) Uani 1 1 d . . .
H14 H 0.7230 0.5006 -0.0361 0.026 Uiso 1 1 calc R . .
C15 C 0.83554(18) 0.46910(5) 0.15011(15) 0.0234(3) Uani 1 1 d . . .
H15 H 0.8772 0.4400 0.1097 0.028 Uiso 1 1 calc R . .
C16 C 0.86513(18) 0.47581(5) 0.29606(15) 0.0237(3) Uani 1 1 d . . .
H16 H 0.9262 0.4510 0.3559 0.028 Uiso 1 1 calc R . .
C17 C 0.80587(17) 0.51861(5) 0.35530(14) 0.0199(3) Uani 1 1 d . . .
H17 H 0.8269 0.5228 0.4554 0.024 Uiso 1 1 calc R . .
C18 C 0.42826(16) 0.62136(5) 0.26222(13) 0.0166(2) Uani 1 1 d . . .
C19 C 0.36893(19) 0.66819(5) 0.21361(15) 0.0232(3) Uani 1 1 d . . .
H19 H 0.4491 0.6953 0.2206 0.028 Uiso 1 1 calc R . .
C20 C 0.1936(2) 0.67594(6) 0.15479(17) 0.0297(3) Uani 1 1 d . . .
H20 H 0.1549 0.7081 0.1216 0.036 Uiso 1 1 calc R . .
C21 C 0.07611(19) 0.63668(6) 0.14487(16) 0.0286(3) Uani 1 1 d . . .
H21 H -0.0440 0.6420 0.1067 0.034 Uiso 1 1 calc R . .
C22 C 0.13383(18) 0.58955(5) 0.19069(15) 0.0244(3) Uani 1 1 d . . .
H22 H 0.0534 0.5625 0.1825 0.029 Uiso 1 1 calc R . .
C23 C 0.30864(17) 0.58179(5) 0.24848(14) 0.0187(2) Uani 1 1 d . . .
H23 H 0.3474 0.5494 0.2789 0.022 Uiso 1 1 calc R . .
C24 C 0.8420(2) 0.74638(6) 0.85727(17) 0.0347(4) Uani 1 1 d . . .
H24 H 0.9448 0.7654 0.8531 0.042 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C7 2.0266(13) . ?
Fe C6 2.0378(12) . ?
Fe C1 2.0396(14) . ?
Fe C8 2.0426(14) . ?
Fe C5 2.0446(14) . ?
Fe C3 2.0456(16) . ?
Fe C4 2.0470(16) . ?
Fe C10 2.0471(13) . ?
Fe C2 2.0473(14) . ?
Fe C9 2.0527(13) . ?
N C24 1.338(2) . ?
N C1 1.406(2) . ?
N H1N 0.9199 . ?
P C6 1.8134(13) . ?
P C18 1.8308(13) . ?
P C12 1.8355(13) . ?
O C24 1.227(2) . ?
C1 C2 1.425(2) . ?
C1 C5 1.429(2) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4322(18) . ?
C6 C7 1.4373(18) . ?
C7 C8 1.4258(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4236(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.3959(17) . ?
C12 C13 1.3983(17) . ?
C13 C14 1.3912(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3847(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3871(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3904(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3913(18) . ?
C18 C23 1.3993(17) . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3878(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 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
C7 Fe C6 41.42(5) . . ?
C7 Fe C1 105.92(6) . . ?
C6 Fe C1 127.92(5) . . ?
C7 Fe C8 41.02(5) . . ?
C6 Fe C8 69.29(5) . . ?
C1 Fe C8 115.51(6) . . ?
C7 Fe C5 116.78(6) . . ?
C6 Fe C5 108.10(6) . . ?
C1 Fe C5 40.97(6) . . ?
C8 Fe C5 149.76(6) . . ?
C7 Fe C3 165.36(7) . . ?
C6 Fe C3 152.55(7) . . ?
C1 Fe C3 68.29(7) . . ?
C8 Fe C3 127.97(7) . . ?
C5 Fe C3 68.33(7) . . ?
C7 Fe C4 151.56(7) . . ?
C6 Fe C4 118.84(7) . . ?
C1 Fe C4 68.54(7) . . ?
C8 Fe C4 167.12(7) . . ?
C5 Fe C4 40.67(7) . . ?
C3 Fe C4 40.51(8) . . ?
C7 Fe C10 68.96(5) . . ?
C6 Fe C10 41.05(5) . . ?
C1 Fe C10 167.74(5) . . ?
C8 Fe C10 68.47(5) . . ?
C5 Fe C10 130.31(6) . . ?
C3 Fe C10 119.35(7) . . ?
C4 Fe C10 110.31(6) . . ?
C7 Fe C2 126.36(7) . . ?
C6 Fe C2 165.71(6) . . ?
C1 Fe C2 40.82(6) . . ?
C8 Fe C2 105.91(6) . . ?
C5 Fe C2 68.86(6) . . ?
C3 Fe C2 40.65(8) . . ?
C4 Fe C2 68.61(8) . . ?
C10 Fe C2 151.12(6) . . ?
C7 Fe C9 68.81(6) . . ?
C6 Fe C9 69.07(5) . . ?
C1 Fe C9 149.30(6) . . ?
C8 Fe C9 40.57(6) . . ?
C5 Fe C9 168.76(6) . . ?
C3 Fe C9 108.85(6) . . ?
C4 Fe C9 130.28(7) . . ?
C10 Fe C9 40.64(5) . . ?
C2 Fe C9 116.63(6) . . ?
C24 N C1 126.49(14) . . ?
C24 N H1N 116.3 . . ?
C1 N H1N 117.1 . . ?
C6 P C18 103.32(6) . . ?
C6 P C12 100.24(6) . . ?
C18 P C12 101.06(6) . . ?
N C1 C2 129.11(14) . . ?
N C1 C5 122.59(13) . . ?
C2 C1 C5 108.30(15) . . ?
N C1 Fe 126.26(10) . . ?
C2 C1 Fe 69.88(8) . . ?
C5 C1 Fe 69.71(8) . . ?
C3 C2 C1 107.31(15) . . ?
C3 C2 Fe 69.61(9) . . ?
C1 C2 Fe 69.30(8) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 108.74(15) . . ?
C4 C3 Fe 69.79(9) . . ?
C2 C3 Fe 69.74(9) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.02(16) . . ?
C3 C4 Fe 69.69(9) . . ?
C5 C4 Fe 69.58(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 107.63(15) . . ?
C4 C5 Fe 69.75(9) . . ?
C1 C5 Fe 69.33(8) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 106.96(11) . . ?
C10 C6 P 130.40(10) . . ?
C7 C6 P 122.62(10) . . ?
C10 C6 Fe 69.83(7) . . ?
C7 C6 Fe 68.87(7) . . ?
P C6 Fe 127.32(7) . . ?
C8 C7 C6 108.21(12) . . ?
C8 C7 Fe 70.09(8) . . ?
C6 C7 Fe 69.71(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.21(12) . . ?
C9 C8 Fe 70.10(8) . . ?
C7 C8 Fe 68.89(7) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.04(12) . . ?
C8 C9 Fe 69.33(8) . . ?
C10 C9 Fe 69.47(7) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.57(12) . . ?
C9 C10 Fe 69.89(7) . . ?
C6 C10 Fe 69.12(7) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.8 . . ?
C17 C12 C13 118.26(11) . . ?
C17 C12 P 121.97(10) . . ?
C13 C12 P 119.40(10) . . ?
C14 C13 C12 120.74(12) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.38(12) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.46(12) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.34(12) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.82(12) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 118.55(12) . . ?
C19 C18 P 117.32(10) . . ?
C23 C18 P 124.13(10) . . ?
C18 C19 C20 120.95(13) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.79(13) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.95(13) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.22(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.50(12) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O C24 N 125.12(18) . . ?
O C24 H24 117.4 . . ?
N C24 H24 117.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H1N O 0.92 1.89 2.8080(17) 172.0 4_575

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_ks517
_database_code_depnum_ccdc_archive 'CCDC 1558586'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Ag2 Fe2 N2 O2 P2, 2(F6 Sb)'
_chemical_formula_sum            'C52 H48 Ag2 F12 Fe2 N2 O2 P2 Sb2'
_chemical_formula_weight         1593.80

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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7552(3)
_cell_length_b                   14.2448(5)
_cell_length_c                   22.3852(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2369(12)
_cell_angle_gamma                90.00
_cell_volume                     2762.99(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.837

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48377
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6354
_reflns_number_gt                5398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0448P)²+8.3653P] 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         6354
_refine_ls_number_parameters     345
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.63273(4) 0.11144(2) 0.100755(14) 0.02629(10) Uani 1 1 d . . .
Fe Fe 0.21003(6) -0.01607(4) 0.15379(2) 0.01725(12) Uani 1 1 d . . .
P P 0.52854(12) 0.12067(7) 0.19336(4) 0.0180(2) Uani 1 1 d . . .
N N 0.2249(4) -0.0432(3) 0.01822(15) 0.0249(7) Uani 1 1 d . . .
C1 C 0.1438(4) -0.0108(3) 0.06347(17) 0.0213(8) Uani 1 1 d . . .
C2 C 0.0354(5) -0.0646(3) 0.09108(18) 0.0249(9) Uani 1 1 d . . .
H2 H 0.0082 -0.1285 0.0835 0.030 Uiso 1 1 calc R . .
C3 C -0.0232(5) -0.0033(3) 0.13186(19) 0.0274(9) Uani 1 1 d . . .
H3 H -0.0986 -0.0192 0.1567 0.033 Uiso 1 1 calc R . .
C4 C 0.0486(5) 0.0862(3) 0.12976(19) 0.0275(9) Uani 1 1 d . . .
H4 H 0.0298 0.1396 0.1530 0.033 Uiso 1 1 calc R . .
C5 C 0.1533(5) 0.0817(3) 0.08683(18) 0.0223(8) Uani 1 1 d . . .
H5 H 0.2170 0.1310 0.0760 0.027 Uiso 1 1 calc R . .
C6 C 0.4149(4) 0.0187(3) 0.20411(17) 0.0191(8) Uani 1 1 d . . .
C7 C 0.4294(5) -0.0675(3) 0.17267(18) 0.0209(8) Uani 1 1 d . . .
H7 H 0.4982 -0.0786 0.1442 0.025 Uiso 1 1 calc R . .
C8 C 0.3246(5) -0.1336(3) 0.19079(19) 0.0247(8) Uani 1 1 d . . .
H8 H 0.3107 -0.1964 0.1767 0.030 Uiso 1 1 calc R . .
C9 C 0.2436(5) -0.0893(3) 0.23397(18) 0.0251(9) Uani 1 1 d . . .
H9 H 0.1667 -0.1178 0.2539 0.030 Uiso 1 1 calc R . .
C10 C 0.2975(5) 0.0049(3) 0.24212(17) 0.0232(8) Uani 1 1 d . . .
H10 H 0.2622 0.0504 0.2680 0.028 Uiso 1 1 calc R . .
C11 C 0.2837(5) -0.0665(3) -0.02164(19) 0.0289(9) Uani 1 1 d . . .
C12 C 0.6739(5) 0.1235(3) 0.26061(18) 0.0197(8) Uani 1 1 d . . .
C13 C 0.6413(5) 0.0949(3) 0.31716(18) 0.0237(8) Uani 1 1 d . . .
H13 H 0.5416 0.0717 0.3214 0.028 Uiso 1 1 calc R . .
C14 C 0.7548(5) 0.1003(3) 0.3672(2) 0.0281(9) Uani 1 1 d . . .
H14 H 0.7316 0.0821 0.4057 0.034 Uiso 1 1 calc R . .
C15 C 0.9010(5) 0.1319(3) 0.3615(2) 0.0306(10) Uani 1 1 d . . .
H15 H 0.9783 0.1349 0.3958 0.037 Uiso 1 1 calc R . .
C16 C 0.9347(5) 0.1593(3) 0.3054(2) 0.0331(10) Uani 1 1 d . . .
H16 H 1.0355 0.1806 0.3013 0.040 Uiso 1 1 calc R . .
C17 C 0.8209(5) 0.1557(3) 0.25506(19) 0.0248(8) Uani 1 1 d . . .
H17 H 0.8441 0.1752 0.2168 0.030 Uiso 1 1 calc R . .
C18 C 0.4046(5) 0.2221(3) 0.19872(18) 0.0207(8) Uani 1 1 d . . .
C19 C 0.3662(6) 0.2769(3) 0.1474(2) 0.0291(9) Uani 1 1 d . . .
H19 H 0.4093 0.2630 0.1118 0.035 Uiso 1 1 calc R . .
C20 C 0.2648(6) 0.3522(3) 0.1478(2) 0.0380(11) Uani 1 1 d . . .
H20 H 0.2391 0.3896 0.1127 0.046 Uiso 1 1 calc R . .
C21 C 0.2021(6) 0.3722(3) 0.1994(2) 0.0340(10) Uani 1 1 d . . .
H21 H 0.1310 0.4226 0.1994 0.041 Uiso 1 1 calc R . .
C22 C 0.2418(5) 0.3195(3) 0.2509(2) 0.0311(10) Uani 1 1 d . . .
H22 H 0.1999 0.3346 0.2866 0.037 Uiso 1 1 calc R . .
C23 C 0.3428(5) 0.2444(3) 0.25079(19) 0.0239(8) Uani 1 1 d . . .
H23 H 0.3699 0.2083 0.2864 0.029 Uiso 1 1 calc R . .
Sb Sb 0.36601(3) 0.22744(3) 0.448708(13) 0.03418(10) Uani 1 1 d . . .
F1 F 0.3191(5) 0.1440(3) 0.38422(15) 0.0615(10) Uani 1 1 d . . .
F3 F 0.4688(7) 0.1387(4) 0.4972(2) 0.1017(16) Uani 1 1 d U . .
F2 F 0.1825(5) 0.1997(4) 0.4754(2) 0.1004(15) Uani 1 1 d U . .
F4 F 0.5469(4) 0.2627(3) 0.42102(18) 0.0569(9) Uani 1 1 d . . .
F5 F 0.2690(6) 0.3234(4) 0.3995(2) 0.0995(19) Uani 1 1 d . . .
F6 F 0.4043(4) 0.3156(3) 0.51192(16) 0.0654(11) Uani 1 1 d . . .
O1S O 0.7725(5) 0.2740(3) 0.12171(18) 0.0468(9) Uani 1 1 d . . .
C1S C 0.8009(6) 0.3326(4) 0.0856(2) 0.0367(11) Uani 1 1 d . . .
C2S C 0.8768(7) 0.3060(5) 0.0329(3) 0.0562(16) Uani 1 1 d . . .
H2S1 H 0.9333 0.2471 0.0415 0.084 Uiso 1 1 calc R . .
H2S2 H 0.9488 0.3556 0.0249 0.084 Uiso 1 1 calc R . .
H2S3 H 0.7983 0.2979 -0.0026 0.084 Uiso 1 1 calc R . .
C3S C 0.7590(11) 0.4326(5) 0.0932(3) 0.075(2) Uani 1 1 d . . .
H3S1 H 0.6879 0.4371 0.1231 0.113 Uiso 1 1 calc R . .
H3S2 H 0.7091 0.4576 0.0545 0.113 Uiso 1 1 calc R . .
H3S3 H 0.8525 0.4689 0.1070 0.113 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag C11 2.110(4) 3_655 ?
Ag P 2.3852(10) . ?
Fe C1 2.023(4) . ?
Fe C10 2.037(4) . ?
Fe C6 2.038(4) . ?
Fe C3 2.039(4) . ?
Fe C2 2.043(4) . ?
Fe C7 2.043(4) . ?
Fe C4 2.047(4) . ?
Fe C5 2.054(4) . ?
Fe C9 2.061(4) . ?
Fe C8 2.064(4) . ?
P C6 1.795(4) . ?
P C18 1.821(4) . ?
P C12 1.827(4) . ?
N C11 1.141(5) . ?
N C1 1.396(5) . ?
C1 C5 1.415(6) . ?
C1 C2 1.428(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.425(7) . ?
C4 C5 1.421(6) . ?
C6 C7 1.431(5) . ?
C6 C10 1.439(5) . ?
C7 C8 1.414(6) . ?
C8 C9 1.426(6) . ?
C9 C10 1.426(6) . ?
C11 Ag 2.110(4) 3_655 ?
C12 C17 1.388(6) . ?
C12 C13 1.398(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.381(7) . ?
C15 C16 1.386(7) . ?
C16 C17 1.394(6) . ?
C18 C23 1.391(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.393(7) . ?
C20 C21 1.378(7) . ?
C21 C22 1.378(7) . ?
C22 C23 1.388(6) . ?
Sb F3 1.818(5) . ?
Sb F2 1.836(4) . ?
Sb F4 1.851(3) . ?
Sb F1 1.869(3) . ?
Sb F5 1.881(4) . ?
Sb F6 1.886(3) . ?
O1S C1S 1.213(6) . ?
C1S C2S 1.483(8) . ?
C1S C3S 1.486(9) . ?

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
C11 Ag P 165.46(13) 3_655 . ?
C1 Fe C10 168.05(17) . . ?
C1 Fe C6 130.29(15) . . ?
C10 Fe C6 41.36(15) . . ?
C1 Fe C3 67.81(16) . . ?
C10 Fe C3 116.41(17) . . ?
C6 Fe C3 152.04(17) . . ?
C1 Fe C2 41.12(16) . . ?
C10 Fe C2 148.96(16) . . ?
C6 Fe C2 167.22(16) . . ?
C3 Fe C2 40.47(17) . . ?
C1 Fe C7 110.28(16) . . ?
C10 Fe C7 68.92(16) . . ?
C6 Fe C7 41.06(15) . . ?
C3 Fe C7 164.05(18) . . ?
C2 Fe C7 127.59(17) . . ?
C1 Fe C4 67.82(17) . . ?
C10 Fe C4 107.47(18) . . ?
C6 Fe C4 119.47(18) . . ?
C3 Fe C4 40.81(19) . . ?
C2 Fe C4 68.86(18) . . ?
C7 Fe C4 154.57(18) . . ?
C1 Fe C5 40.61(16) . . ?
C10 Fe C5 128.81(17) . . ?
C6 Fe C5 109.87(16) . . ?
C3 Fe C5 68.56(17) . . ?
C2 Fe C5 69.45(17) . . ?
C7 Fe C5 121.09(16) . . ?
C4 Fe C5 40.55(16) . . ?
C1 Fe C9 150.93(17) . . ?
C10 Fe C9 40.71(17) . . ?
C6 Fe C9 68.75(16) . . ?
C3 Fe C9 105.54(17) . . ?
C2 Fe C9 115.26(17) . . ?
C7 Fe C9 68.00(17) . . ?
C4 Fe C9 126.60(17) . . ?
C5 Fe C9 165.55(17) . . ?
C1 Fe C8 118.99(17) . . ?
C10 Fe C8 68.64(17) . . ?
C6 Fe C8 68.71(16) . . ?
C3 Fe C8 125.57(18) . . ?
C2 Fe C8 105.93(18) . . ?
C7 Fe C8 40.27(16) . . ?
C4 Fe C8 163.84(18) . . ?
C5 Fe C8 153.62(17) . . ?
C9 Fe C8 40.44(17) . . ?
C6 P C18 106.62(18) . . ?
C6 P C12 103.99(18) . . ?
C18 P C12 106.22(18) . . ?
C6 P Ag 111.10(13) . . ?
C18 P Ag 114.00(13) . . ?
C12 P Ag 114.15(13) . . ?
C11 N C1 175.2(4) . . ?
N C1 C5 124.5(4) . . ?
N C1 C2 125.1(4) . . ?
C5 C1 C2 110.3(4) . . ?
N C1 Fe 127.6(3) . . ?
C5 C1 Fe 70.9(2) . . ?
C2 C1 Fe 70.2(2) . . ?
C3 C2 C1 105.9(4) . . ?
C3 C2 Fe 69.6(2) . . ?
C1 C2 Fe 68.7(2) . . ?
C2 C3 C4 109.2(4) . . ?
C2 C3 Fe 69.9(2) . . ?
C4 C3 Fe 69.9(2) . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 Fe 70.0(2) . . ?
C3 C4 Fe 69.3(2) . . ?
C1 C5 C4 106.4(4) . . ?
C1 C5 Fe 68.5(2) . . ?
C4 C5 Fe 69.4(2) . . ?
C7 C6 C10 107.1(3) . . ?
C7 C6 P 122.6(3) . . ?
C10 C6 P 130.3(3) . . ?
C7 C6 Fe 69.6(2) . . ?
C10 C6 Fe 69.3(2) . . ?
P C6 Fe 125.7(2) . . ?
C8 C7 C6 108.9(4) . . ?
C8 C7 Fe 70.7(2) . . ?
C6 C7 Fe 69.3(2) . . ?
C7 C8 C9 107.8(4) . . ?
C7 C8 Fe 69.1(2) . . ?
C9 C8 Fe 69.7(2) . . ?
C10 C9 C8 108.4(4) . . ?
C10 C9 Fe 68.8(2) . . ?
C8 C9 Fe 69.9(2) . . ?
C9 C10 C6 107.8(4) . . ?
C9 C10 Fe 70.5(2) . . ?
C6 C10 Fe 69.3(2) . . ?
N C11 Ag 173.6(4) . 3_655 ?
C17 C12 C13 119.3(4) . . ?
C17 C12 P 118.6(3) . . ?
C13 C12 P 122.0(3) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 120.7(4) . . ?
C14 C15 C16 119.7(4) . . ?
C15 C16 C17 120.1(4) . . ?
C12 C17 C16 120.3(4) . . ?
C23 C18 C19 119.1(4) . . ?
C23 C18 P 123.0(3) . . ?
C19 C18 P 117.9(3) . . ?
C18 C19 C20 120.4(4) . . ?
C21 C20 C19 119.8(4) . . ?
C20 C21 C22 120.4(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C18 120.2(4) . . ?
F3 Sb F2 92.1(3) . . ?
F3 Sb F4 90.8(2) . . ?
F2 Sb F4 176.6(2) . . ?
F3 Sb F1 93.1(2) . . ?
F2 Sb F1 90.54(19) . . ?
F4 Sb F1 91.01(16) . . ?
F3 Sb F5 176.9(3) . . ?
F2 Sb F5 90.3(3) . . ?
F4 Sb F5 86.7(2) . . ?
F1 Sb F5 88.8(2) . . ?
F3 Sb F6 89.7(2) . . ?
F2 Sb F6 88.19(19) . . ?
F4 Sb F6 90.10(16) . . ?
F1 Sb F6 176.92(19) . . ?
F5 Sb F6 88.4(2) . . ?
O1S C1S C2S 120.9(5) . . ?
O1S C1S C3S 120.3(5) . . ?
C2S C1S C3S 118.8(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.238
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_ks493
_database_code_depnum_ccdc_archive 'CCDC 1558587'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H72 Ag2 Fe4 N4 P4, 2(F6 Sb), 3(C3 H6 O)'
_chemical_formula_sum            'C101 H90 Ag2 F12 Fe4 N4 O3 P4 Sb2'
_chemical_formula_weight         2442.29

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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.4021(5)
_cell_length_b                   21.8753(4)
_cell_length_c                   18.7554(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.1702(5)
_cell_angle_gamma                90.00
_cell_volume                     9612.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.787

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38105
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11055
_reflns_number_gt                9073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+17.5340P] 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         11055
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 0.109378(12) 0.7500 0.02012(6) Uani 1 2 d S . .
Ag2 Ag 1.0000 0.347532(12) 0.7500 0.02094(7) Uani 1 2 d S . .
Fe1 Fe 0.821371(15) 0.157958(18) 0.67604(3) 0.02408(9) Uani 1 1 d . . .
Fe2 Fe 1.037746(15) 0.307041(16) 1.01960(2) 0.01916(8) Uani 1 1 d . . .
P1 P 0.92443(3) 0.04780(3) 0.74351(4) 0.01977(13) Uani 1 1 d . . .
P2 P 1.00347(3) 0.41341(3) 0.86223(4) 0.01823(13) Uani 1 1 d . . .
N1 N 0.88260(10) 0.26118(10) 0.65688(15) 0.0254(5) Uani 1 1 d . . .
N2 N 1.05536(9) 0.20000(10) 0.93335(14) 0.0219(4) Uani 1 1 d . . .
C1 C 0.83336(11) 0.22618(12) 0.61693(17) 0.0246(5) Uani 1 1 d . . .
C2 C 0.78700(14) 0.24082(16) 0.6187(2) 0.0410(8) Uani 1 1 d . . .
H2 H 0.7841 0.2750 0.6469 0.049 Uiso 1 1 calc R . .
C3 C 0.74623(13) 0.19418(19) 0.5699(2) 0.0525(10) Uani 1 1 d . . .
H3 H 0.7104 0.1916 0.5596 0.063 Uiso 1 1 calc R . .
C4 C 0.76696(13) 0.15194(17) 0.5388(2) 0.0444(9) Uani 1 1 d . . .
H4 H 0.7475 0.1164 0.5042 0.053 Uiso 1 1 calc R . .
C5 C 0.82154(11) 0.17148(13) 0.56768(17) 0.0260(6) Uani 1 1 d . . .
H5 H 0.8455 0.1519 0.5564 0.031 Uiso 1 1 calc R . .
C6 C 0.87801(11) 0.09146(12) 0.75741(17) 0.0229(5) Uani 1 1 d . . .
C7 C 0.89313(11) 0.14896(13) 0.80334(17) 0.0263(6) Uani 1 1 d . . .
H7 H 0.9279 0.1704 0.8289 0.032 Uiso 1 1 calc R . .
C8 C 0.84743(12) 0.16819(15) 0.8040(2) 0.0332(6) Uani 1 1 d . . .
H8 H 0.8462 0.2047 0.8302 0.040 Uiso 1 1 calc R . .
C9 C 0.80371(13) 0.12340(15) 0.7585(2) 0.0351(7) Uani 1 1 d . . .
H9 H 0.7681 0.1249 0.7491 0.042 Uiso 1 1 calc R . .
C10 C 0.82201(12) 0.07624(14) 0.72966(19) 0.0298(6) Uani 1 1 d . . .
H10 H 0.8009 0.0407 0.6975 0.036 Uiso 1 1 calc R . .
C11 C 0.92347(13) 0.28971(13) 0.68908(18) 0.0298(6) Uani 1 1 d . . .
C12 C 0.95583(11) -0.00811(12) 0.83436(17) 0.0237(5) Uani 1 1 d . . .
C13 C 0.93128(12) -0.02395(13) 0.87614(18) 0.0288(6) Uani 1 1 d . . .
H13 H 0.8964 -0.0055 0.8575 0.035 Uiso 1 1 calc R . .
C14 C 0.95775(13) -0.06672(14) 0.94515(19) 0.0364(7) Uani 1 1 d . . .
H14 H 0.9410 -0.0773 0.9738 0.044 Uiso 1 1 calc R . .
C15 C 1.00812(14) -0.09361(14) 0.9719(2) 0.0399(8) Uani 1 1 d . . .
H15 H 1.0260 -0.1229 1.0189 0.048 Uiso 1 1 calc R . .
C16 C 1.03302(13) -0.07836(14) 0.9310(2) 0.0397(7) Uani 1 1 d . . .
H16 H 1.0678 -0.0971 0.9496 0.048 Uiso 1 1 calc R . .
C17 C 1.00677(12) -0.03558(14) 0.86262(19) 0.0314(6) Uani 1 1 d . . .
H17 H 1.0239 -0.0249 0.8347 0.038 Uiso 1 1 calc R . .
C18 C 0.87422(11) 0.00251(12) 0.64343(17) 0.0240(5) Uani 1 1 d . . .
C19 C 0.84738(12) -0.04958(13) 0.6457(2) 0.0330(6) Uani 1 1 d . . .
H19 H 0.8557 -0.0629 0.7007 0.040 Uiso 1 1 calc R . .
C20 C 0.80864(13) -0.08153(16) 0.5675(2) 0.0438(8) Uani 1 1 d . . .
H20 H 0.7906 -0.1169 0.5692 0.053 Uiso 1 1 calc R . .
C21 C 0.79599(14) -0.06247(16) 0.4873(2) 0.0483(9) Uani 1 1 d . . .
H21 H 0.7690 -0.0845 0.4340 0.058 Uiso 1 1 calc R . .
C22 C 0.82235(14) -0.01149(15) 0.4842(2) 0.0415(8) Uani 1 1 d . . .
H22 H 0.8136 0.0015 0.4288 0.050 Uiso 1 1 calc R . .
C23 C 0.86168(12) 0.02082(13) 0.56215(18) 0.0303(6) Uani 1 1 d . . .
H23 H 0.8801 0.0556 0.5600 0.036 Uiso 1 1 calc R . .
C51 C 1.07895(11) 0.23932(12) 1.00676(16) 0.0220(5) Uani 1 1 d . . .
C52 C 1.08119(12) 0.22804(12) 1.08365(18) 0.0270(6) Uani 1 1 d . . .
H52 H 1.0666 0.1933 1.0943 0.032 Uiso 1 1 calc R . .
C53 C 1.10939(12) 0.27884(13) 1.14097(17) 0.0282(6) Uani 1 1 d . . .
H53 H 1.1173 0.2839 1.1978 0.034 Uiso 1 1 calc R . .
C54 C 1.12406(11) 0.32089(13) 1.10064(17) 0.0270(6) Uani 1 1 d . . .
H54 H 1.1431 0.3588 1.1254 0.032 Uiso 1 1 calc R . .
C55 C 1.10524(10) 0.29656(12) 1.01640(17) 0.0220(5) Uani 1 1 d . . .
H55 H 1.1094 0.3149 0.9748 0.026 Uiso 1 1 calc R . .
C56 C 0.98803(11) 0.37355(12) 0.92986(17) 0.0208(5) Uani 1 1 d . . .
C57 C 0.95771(10) 0.31631(12) 0.90299(17) 0.0228(5) Uani 1 1 d . . .
H57 H 0.9428 0.2952 0.8487 0.027 Uiso 1 1 calc R . .
C58 C 0.95397(11) 0.29689(13) 0.97149(19) 0.0284(6) Uani 1 1 d . . .
H58 H 0.9359 0.2607 0.9708 0.034 Uiso 1 1 calc R . .
C59 C 0.98186(12) 0.34083(13) 1.04114(19) 0.0289(6) Uani 1 1 d . . .
H59 H 0.9859 0.3390 1.0953 0.035 Uiso 1 1 calc R . .
C60 C 1.00274(12) 0.38820(12) 1.01595(17) 0.0253(6) Uani 1 1 d . . .
H60 H 1.0230 0.4235 1.0503 0.030 Uiso 1 1 calc R . .
C61 C 1.03746(11) 0.16909(12) 0.87226(18) 0.0238(5) Uani 1 1 d . . .
C62 C 1.07161(10) 0.45268(11) 0.93699(16) 0.0201(5) Uani 1 1 d . . .
C63 C 1.11212(11) 0.44573(12) 0.92158(18) 0.0242(5) Uani 1 1 d . . .
H63 H 1.1045 0.4193 0.8753 0.029 Uiso 1 1 calc R . .
C64 C 1.16373(11) 0.47720(13) 0.97348(19) 0.0298(6) Uani 1 1 d . . .
H64 H 1.1911 0.4723 0.9624 0.036 Uiso 1 1 calc R . .
C65 C 1.17506(12) 0.51542(14) 1.04085(19) 0.0330(6) Uani 1 1 d . . .
H65 H 1.2105 0.5365 1.0769 0.040 Uiso 1 1 calc R . .
C66 C 1.13520(12) 0.52311(14) 1.0560(2) 0.0341(7) Uani 1 1 d . . .
H66 H 1.1432 0.5497 1.1024 0.041 Uiso 1 1 calc R . .
C67 C 1.08343(12) 0.49269(13) 1.00449(18) 0.0282(6) Uani 1 1 d . . .
H67 H 1.0560 0.4990 1.0150 0.034 Uiso 1 1 calc R . .
C68 C 0.95111(10) 0.47561(12) 0.81317(16) 0.0207(5) Uani 1 1 d . . .
C69 C 0.96458(11) 0.53280(12) 0.79815(17) 0.0243(5) Uani 1 1 d . . .
H69 H 1.0024 0.5412 0.8186 0.029 Uiso 1 1 calc R . .
C70 C 0.92269(12) 0.57781(13) 0.75319(18) 0.0315(6) Uani 1 1 d . . .
H70 H 0.9320 0.6168 0.7429 0.038 Uiso 1 1 calc R . .
C71 C 0.86773(13) 0.56600(14) 0.72356(19) 0.0358(7) Uani 1 1 d . . .
H71 H 0.8394 0.5969 0.6932 0.043 Uiso 1 1 calc R . .
C72 C 0.85392(13) 0.50950(15) 0.7379(2) 0.0370(7) Uani 1 1 d . . .
H72 H 0.8161 0.5016 0.7179 0.044 Uiso 1 1 calc R . .
C73 C 0.89523(11) 0.46383(13) 0.78177(18) 0.0275(6) Uani 1 1 d . . .
H73 H 0.8853 0.4246 0.7903 0.033 Uiso 1 1 calc R . .
Sb1 Sb 0.225604(9) 0.131223(10) 0.213324(14) 0.03722(6) Uani 1 1 d . . .
F1 F 0.22601(9) 0.21562(9) 0.19782(16) 0.0553(6) Uani 1 1 d . . .
F2 F 0.16262(9) 0.12250(11) 0.09346(13) 0.0554(6) Uani 1 1 d . . .
F3 F 0.17708(11) 0.14287(10) 0.24563(16) 0.0615(6) Uani 1 1 d . . .
F4 F 0.28889(11) 0.13972(11) 0.33255(17) 0.0944(11) Uani 1 1 d . . .
F5 F 0.27356(10) 0.11941(11) 0.1800(2) 0.0770(8) Uani 1 1 d . . .
F6 F 0.22587(10) 0.04686(9) 0.22974(14) 0.0593(6) Uani 1 1 d . . .
O1S O 0.12366(19) 0.78531(18) -0.0168(3) 0.1065(14) Uani 1 1 d . . .
C1S C 0.1632(3) 0.7492(3) 0.0081(5) 0.0949(18) Uani 1 1 d . . .
C2S C 0.2278(3) 0.7643(3) 0.0829(4) 0.116(2) Uani 1 1 d . . .
H2S1 H 0.2475 0.7688 0.0560 0.174 Uiso 1 1 calc R . .
H2S2 H 0.2453 0.7311 0.1269 0.174 Uiso 1 1 calc R . .
H2S3 H 0.2307 0.8026 0.1127 0.174 Uiso 1 1 calc R . .
C3S C 0.1538(2) 0.6865(2) -0.0413(3) 0.0839(15) Uani 1 1 d . . .
H3S1 H 0.1128 0.6784 -0.0845 0.126 Uiso 1 1 calc R . .
H3S2 H 0.1719 0.6533 0.0028 0.126 Uiso 1 1 calc R . .
H3S3 H 0.1709 0.6889 -0.0728 0.126 Uiso 1 1 calc R . .
O2S O 0.0000 0.2917(2) 0.2500 0.112(2) Uani 1 2 d S . .
C4S C 0.0000 0.2365(3) 0.2500 0.079(2) Uani 1 2 d S . .
C5S C 0.0414(3) 0.2008(3) 0.2479(5) 0.122(3) Uani 1 1 d . . .
H5S1 H 0.0213 0.1773 0.1921 0.183 Uiso 1 1 calc R . .
H5S2 H 0.0617 0.1727 0.2989 0.183 Uiso 1 1 calc R . .
H5S3 H 0.0688 0.2285 0.2512 0.183 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C61 2.264(3) . ?
Ag1 C61 2.264(3) 2_756 ?
Ag1 P1 2.5375(7) . ?
Ag1 P1 2.5375(7) 2_756 ?
Ag2 C11 2.205(3) . ?
Ag2 C11 2.205(3) 2_756 ?
Ag2 P2 2.5016(6) . ?
Ag2 P2 2.5016(6) 2_756 ?
Fe1 C1 2.013(3) . ?
Fe1 C7 2.026(3) . ?
Fe1 C6 2.037(3) . ?
Fe1 C2 2.037(3) . ?
Fe1 C3 2.039(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C10 2.046(3) . ?
Fe1 C9 2.050(3) . ?
Fe1 C4 2.056(3) . ?
Fe1 C5 2.057(3) . ?
Fe2 C51 2.018(3) . ?
Fe2 C56 2.028(3) . ?
Fe2 C60 2.032(3) . ?
Fe2 C55 2.034(3) . ?
Fe2 C57 2.035(2) . ?
Fe2 C54 2.045(3) . ?
Fe2 C53 2.051(3) . ?
Fe2 C52 2.051(3) . ?
Fe2 C59 2.052(3) . ?
Fe2 C58 2.060(3) . ?
P1 C6 1.809(3) . ?
P1 C18 1.826(3) . ?
P1 C12 1.830(3) . ?
P2 C56 1.809(3) . ?
P2 C62 1.823(3) . ?
P2 C68 1.832(3) . ?
N1 C11 1.149(4) . ?
N1 C1 1.390(3) . ?
N2 C61 1.148(3) . ?
N2 C51 1.401(3) . ?
C1 C2 1.420(4) . ?
C1 C5 1.420(4) . ?
C2 C3 1.411(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(4) . ?
C6 C7 1.435(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.388(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C51 C55 1.425(4) . ?
C51 C52 1.425(4) . ?
C52 C53 1.415(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.425(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.433(3) . ?
C56 C57 1.440(4) . ?
C57 C58 1.419(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.417(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.393(4) . ?
C62 C67 1.399(4) . ?
C63 C64 1.393(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.392(4) . ?
C68 C73 1.394(4) . ?
C69 C70 1.394(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
Sb1 F4 1.863(2) . ?
Sb1 F2 1.868(2) . ?
Sb1 F1 1.8701(19) . ?
Sb1 F6 1.870(2) . ?
Sb1 F5 1.874(2) . ?
Sb1 F3 1.874(2) . ?
O1S C1S 1.241(7) . ?
C1S C2S 1.569(9) . ?
C1S C3S 1.583(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C4S 1.208(8) . ?
C4S C5S 1.468(7) 2 ?
C4S C5S 1.468(7) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 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
C61 Ag1 C61 109.53(14) . 2_756 ?
C61 Ag1 P1 103.35(7) . . ?
C61 Ag1 P1 112.43(7) 2_756 . ?
C61 Ag1 P1 112.43(7) . 2_756 ?
C61 Ag1 P1 103.35(7) 2_756 2_756 ?
P1 Ag1 P1 115.87(3) . 2_756 ?
C11 Ag2 C11 110.00(16) . 2_756 ?
C11 Ag2 P2 106.05(7) . . ?
C11 Ag2 P2 112.61(7) 2_756 . ?
C11 Ag2 P2 112.61(7) . 2_756 ?
C11 Ag2 P2 106.05(7) 2_756 2_756 ?
P2 Ag2 P2 109.65(3) . 2_756 ?
C1 Fe1 C7 108.47(11) . . ?
C1 Fe1 C6 127.32(10) . . ?
C7 Fe1 C6 41.38(11) . . ?
C1 Fe1 C2 41.04(11) . . ?
C7 Fe1 C2 122.67(14) . . ?
C6 Fe1 C2 162.06(13) . . ?
C1 Fe1 C3 67.75(12) . . ?
C7 Fe1 C3 158.59(16) . . ?
C6 Fe1 C3 157.27(15) . . ?
C2 Fe1 C3 40.50(15) . . ?
C1 Fe1 C8 119.96(12) . . ?
C7 Fe1 C8 40.70(11) . . ?
C6 Fe1 C8 68.99(11) . . ?
C2 Fe1 C8 103.71(14) . . ?
C3 Fe1 C8 121.35(15) . . ?
C1 Fe1 C10 164.99(11) . . ?
C7 Fe1 C10 69.02(11) . . ?
C6 Fe1 C10 41.14(10) . . ?
C2 Fe1 C10 153.05(12) . . ?
C3 Fe1 C10 120.15(13) . . ?
C8 Fe1 C10 68.46(13) . . ?
C1 Fe1 C9 153.79(12) . . ?
C7 Fe1 C9 68.48(12) . . ?
C6 Fe1 C9 68.68(11) . . ?
C2 Fe1 C9 117.09(13) . . ?
C3 Fe1 C9 105.12(13) . . ?
C8 Fe1 C9 40.59(12) . . ?
C10 Fe1 C9 40.38(12) . . ?
C1 Fe1 C4 67.70(12) . . ?
C7 Fe1 C4 159.70(14) . . ?
C6 Fe1 C4 123.91(14) . . ?
C2 Fe1 C4 68.50(15) . . ?
C3 Fe1 C4 40.37(16) . . ?
C8 Fe1 C4 159.01(13) . . ?
C10 Fe1 C4 109.19(13) . . ?
C9 Fe1 C4 124.12(13) . . ?
C1 Fe1 C5 40.83(11) . . ?
C7 Fe1 C5 123.78(11) . . ?
C6 Fe1 C5 110.74(11) . . ?
C2 Fe1 C5 69.32(12) . . ?
C3 Fe1 C5 68.13(13) . . ?
C8 Fe1 C5 157.19(12) . . ?
C10 Fe1 C5 127.35(12) . . ?
C9 Fe1 C5 162.05(12) . . ?
C4 Fe1 C5 40.22(12) . . ?
C51 Fe2 C56 127.68(10) . . ?
C51 Fe2 C60 164.90(11) . . ?
C56 Fe2 C60 41.33(10) . . ?
C51 Fe2 C55 41.16(10) . . ?
C56 Fe2 C55 106.45(10) . . ?
C60 Fe2 C55 125.49(11) . . ?
C51 Fe2 C57 109.43(10) . . ?
C56 Fe2 C57 41.51(10) . . ?
C60 Fe2 C57 69.12(11) . . ?
C55 Fe2 C57 119.65(10) . . ?
C51 Fe2 C54 68.44(11) . . ?
C56 Fe2 C54 117.33(11) . . ?
C60 Fe2 C54 105.75(11) . . ?
C55 Fe2 C54 40.88(10) . . ?
C57 Fe2 C54 153.36(11) . . ?
C51 Fe2 C53 67.88(10) . . ?
C56 Fe2 C53 151.51(11) . . ?
C60 Fe2 C53 117.38(11) . . ?
C55 Fe2 C53 68.45(11) . . ?
C57 Fe2 C53 165.48(11) . . ?
C54 Fe2 C53 40.38(11) . . ?
C51 Fe2 C52 40.98(10) . . ?
C56 Fe2 C52 166.41(11) . . ?
C60 Fe2 C52 151.55(11) . . ?
C55 Fe2 C52 69.45(11) . . ?
C57 Fe2 C52 128.30(11) . . ?
C54 Fe2 C52 68.62(11) . . ?
C53 Fe2 C52 40.35(11) . . ?
C51 Fe2 C59 153.85(11) . . ?
C56 Fe2 C59 69.12(10) . . ?
C60 Fe2 C59 40.77(11) . . ?
C55 Fe2 C59 163.29(11) . . ?
C57 Fe2 C59 68.42(11) . . ?
C54 Fe2 C59 125.59(11) . . ?
C53 Fe2 C59 107.31(11) . . ?
C52 Fe2 C59 118.52(11) . . ?
C51 Fe2 C58 120.91(11) . . ?
C56 Fe2 C58 69.04(11) . . ?
C60 Fe2 C58 68.43(12) . . ?
C55 Fe2 C58 154.74(11) . . ?
C57 Fe2 C58 40.54(10) . . ?
C54 Fe2 C58 163.73(11) . . ?
C53 Fe2 C58 127.46(12) . . ?
C52 Fe2 C58 108.81(12) . . ?
C59 Fe2 C58 40.32(11) . . ?
C6 P1 C18 102.86(12) . . ?
C6 P1 C12 102.63(12) . . ?
C18 P1 C12 103.54(12) . . ?
C6 P1 Ag1 115.33(9) . . ?
C18 P1 Ag1 118.55(9) . . ?
C12 P1 Ag1 112.06(9) . . ?
C56 P2 C62 108.22(12) . . ?
C56 P2 C68 102.68(12) . . ?
C62 P2 C68 103.64(12) . . ?
C56 P2 Ag2 114.36(9) . . ?
C62 P2 Ag2 112.70(8) . . ?
C68 P2 Ag2 114.24(8) . . ?
C11 N1 C1 179.0(3) . . ?
C61 N2 C51 176.9(3) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 C5 125.5(2) . . ?
C2 C1 C5 110.1(3) . . ?
N1 C1 Fe1 125.68(18) . . ?
C2 C1 Fe1 70.39(16) . . ?
C5 C1 Fe1 71.23(15) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 Fe1 69.81(19) . . ?
C1 C2 Fe1 68.57(16) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 109.3(3) . . ?
C2 C3 Fe1 69.69(17) . . ?
C4 C3 Fe1 70.48(17) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.14(19) . . ?
C5 C4 Fe1 69.90(16) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 106.2(3) . . ?
C4 C5 Fe1 69.88(17) . . ?
C1 C5 Fe1 67.94(15) . . ?
C4 C5 H5 126.9 . . ?
C1 C5 H5 126.9 . . ?
Fe1 C5 H5 126.8 . . ?
C10 C6 C7 107.0(2) . . ?
C10 C6 P1 128.7(2) . . ?
C7 C6 P1 124.2(2) . . ?
C10 C6 Fe1 69.77(15) . . ?
C7 C6 Fe1 68.91(15) . . ?
P1 C6 Fe1 128.00(14) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe1 70.29(16) . . ?
C6 C7 Fe1 69.72(15) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.7 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 Fe1 69.02(16) . . ?
C9 C8 Fe1 70.01(17) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Fe1 69.62(16) . . ?
C8 C9 Fe1 69.40(16) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe1 70.00(17) . . ?
C6 C10 Fe1 69.10(15) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.5 . . ?
N1 C11 Ag2 177.9(3) . . ?
C17 C12 C13 119.0(2) . . ?
C17 C12 P1 117.8(2) . . ?
C13 C12 P1 123.3(2) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 P1 118.9(2) . . ?
C19 C18 P1 122.0(2) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N2 C51 C55 125.0(2) . . ?
N2 C51 C52 125.5(2) . . ?
C55 C51 C52 109.5(2) . . ?
N2 C51 Fe2 126.26(17) . . ?
C55 C51 Fe2 70.03(15) . . ?
C52 C51 Fe2 70.75(15) . . ?
C53 C52 C51 106.3(2) . . ?
C53 C52 Fe2 69.81(15) . . ?
C51 C52 Fe2 68.27(15) . . ?
C53 C52 H52 126.9 . . ?
C51 C52 H52 126.9 . . ?
Fe2 C52 H52 126.6 . . ?
C54 C53 C52 109.4(2) . . ?
C54 C53 Fe2 69.59(15) . . ?
C52 C53 Fe2 69.85(15) . . ?
C54 C53 H53 125.3 . . ?
C52 C53 H53 125.3 . . ?
Fe2 C53 H53 126.9 . . ?
C53 C54 C55 108.1(2) . . ?
C53 C54 Fe2 70.03(16) . . ?
C55 C54 Fe2 69.16(14) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Fe2 C54 H54 126.4 . . ?
C51 C55 C54 106.6(2) . . ?
C51 C55 Fe2 68.81(14) . . ?
C54 C55 Fe2 69.96(15) . . ?
C51 C55 H55 126.7 . . ?
C54 C55 H55 126.7 . . ?
Fe2 C55 H55 126.1 . . ?
C60 C56 C57 106.9(2) . . ?
C60 C56 P2 130.5(2) . . ?
C57 C56 P2 122.58(19) . . ?
C60 C56 Fe2 69.50(15) . . ?
C57 C56 Fe2 69.52(14) . . ?
P2 C56 Fe2 124.57(13) . . ?
C58 C57 C56 108.3(2) . . ?
C58 C57 Fe2 70.67(15) . . ?
C56 C57 Fe2 68.97(14) . . ?
C58 C57 H57 125.9 . . ?
C56 C57 H57 125.9 . . ?
Fe2 C57 H57 126.1 . . ?
C59 C58 C57 108.3(2) . . ?
C59 C58 Fe2 69.54(15) . . ?
C57 C58 Fe2 68.79(15) . . ?
C59 C58 H58 125.9 . . ?
C57 C58 H58 125.9 . . ?
Fe2 C58 H58 127.4 . . ?
C58 C59 C60 108.3(2) . . ?
C58 C59 Fe2 70.15(15) . . ?
C60 C59 Fe2 68.87(15) . . ?
C58 C59 H59 125.9 . . ?
C60 C59 H59 125.9 . . ?
Fe2 C59 H59 126.7 . . ?
C59 C60 C56 108.3(2) . . ?
C59 C60 Fe2 70.37(16) . . ?
C56 C60 Fe2 69.18(14) . . ?
C59 C60 H60 125.8 . . ?
C56 C60 H60 125.8 . . ?
Fe2 C60 H60 126.2 . . ?
N2 C61 Ag1 178.5(2) . . ?
C63 C62 C67 118.7(2) . . ?
C63 C62 P2 117.96(19) . . ?
C67 C62 P2 123.2(2) . . ?
C64 C63 C62 120.5(2) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.9(3) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 119.9(3) . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C69 C68 C73 119.2(2) . . ?
C69 C68 P2 120.92(19) . . ?
C73 C68 P2 119.6(2) . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.1(3) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.3(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C68 120.1(3) . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
F4 Sb1 F2 179.43(13) . . ?
F4 Sb1 F1 89.57(11) . . ?
F2 Sb1 F1 90.49(10) . . ?
F4 Sb1 F6 89.95(10) . . ?
F2 Sb1 F6 89.99(10) . . ?
F1 Sb1 F6 179.49(12) . . ?
F4 Sb1 F5 90.40(15) . . ?
F2 Sb1 F5 89.03(12) . . ?
F1 Sb1 F5 90.43(10) . . ?
F6 Sb1 F5 89.40(10) . . ?
F4 Sb1 F3 90.11(14) . . ?
F2 Sb1 F3 90.47(10) . . ?
F1 Sb1 F3 89.64(9) . . ?
F6 Sb1 F3 90.53(10) . . ?
F5 Sb1 F3 179.49(13) . . ?
O1S C1S C2S 123.7(6) . . ?
O1S C1S C3S 122.6(6) . . ?
C2S C1S C3S 113.3(5) . . ?
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 . . ?
O2S C4S C5S 122.2(3) . 2 ?
O2S C4S C5S 122.2(3) . . ?
C5S C4S C5S 115.7(7) 2 . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_ks485
_database_code_depnum_ccdc_archive 'CCDC 1558585'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Ag Cl Fe N P'
_chemical_formula_sum            'C23 H18 Ag Cl Fe N P'
_chemical_formula_weight         538.52

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'
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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3719(2)
_cell_length_b                   9.6949(3)
_cell_length_c                   13.6401(4)
_cell_angle_alpha                110.2155(11)
_cell_angle_beta                 103.2597(12)
_cell_angle_gamma                95.5911(12)
_cell_volume                     992.10(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7215
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.58

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_T_max  0.7727

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10290
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4556
_reflns_number_gt                3960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.6700P] 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         4556
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.53218(2) 0.05044(2) 0.385047(16) 0.02223(7) Uani 0.9683(5) 1 d P . .
Ag2 Ag 0.4415(8) 0.0307(7) 0.3997(5) 0.02223(7) Uani 0.0317(5) 1 d P . .
Fe Fe 0.17017(4) 0.35099(4) 0.29437(3) 0.01763(9) Uani 1 1 d . . .
P P 0.27799(8) 0.00391(7) 0.23714(5) 0.01651(13) Uani 1 1 d . . .
Cl Cl 0.48972(8) 0.19865(7) 0.57719(5) 0.02378(14) Uani 1 1 d . . .
N N -0.1218(3) 0.2278(2) 0.36977(19) 0.0259(5) Uani 1 1 d . . .
C1 C 0.0104(3) 0.3379(3) 0.3843(2) 0.0221(5) Uani 1 1 d . . .
C2 C -0.0066(3) 0.4610(3) 0.3510(2) 0.0224(5) Uani 1 1 d . . .
H2 H -0.1051 0.4752 0.3077 0.027 Uiso 1 1 calc R . .
C3 C 0.1504(3) 0.5573(3) 0.3944(2) 0.0279(6) Uani 1 1 d . . .
H3 H 0.1769 0.6489 0.3854 0.034 Uiso 1 1 calc R . .
C4 C 0.2622(3) 0.4951(3) 0.4536(2) 0.0279(6) Uani 1 1 d . . .
H4 H 0.3762 0.5387 0.4916 0.033 Uiso 1 1 calc R . .
C5 C 0.1777(3) 0.3578(3) 0.4474(2) 0.0244(5) Uani 1 1 d . . .
H5 H 0.2235 0.2920 0.4791 0.029 Uiso 1 1 calc R . .
C6 C 0.2432(3) 0.1646(3) 0.20412(19) 0.0179(5) Uani 1 1 d . . .
C7 C 0.0963(3) 0.1912(3) 0.1404(2) 0.0240(5) Uani 1 1 d . . .
H7 H -0.0085 0.1240 0.1062 0.029 Uiso 1 1 calc R . .
C8 C 0.1353(4) 0.3363(3) 0.1376(2) 0.0300(6) Uani 1 1 d . . .
H8 H 0.0608 0.3825 0.1011 0.036 Uiso 1 1 calc R . .
C9 C 0.3047(4) 0.3996(3) 0.1989(2) 0.0295(6) Uani 1 1 d . . .
H9 H 0.3632 0.4953 0.2102 0.035 Uiso 1 1 calc R . .
C10 C 0.3713(3) 0.2959(3) 0.2401(2) 0.0222(5) Uani 1 1 d . . .
H10 H 0.4820 0.3103 0.2843 0.027 Uiso 1 1 calc R . .
C11 C -0.2352(3) 0.1504(3) 0.3717(2) 0.0264(6) Uani 1 1 d . . .
C12 C 0.0780(3) -0.0785(3) 0.2443(2) 0.0206(5) Uani 1 1 d . . .
C13 C 0.0690(3) -0.0903(3) 0.3423(2) 0.0265(6) Uani 1 1 d . . .
H13 H 0.1643 -0.0522 0.4041 0.032 Uiso 1 1 calc R . .
C14 C -0.0803(4) -0.1582(3) 0.3484(3) 0.0333(7) Uani 1 1 d . . .
H14 H -0.0863 -0.1680 0.4144 0.040 Uiso 1 1 calc R . .
C15 C -0.2195(4) -0.2115(3) 0.2598(3) 0.0374(8) Uani 1 1 d . . .
H15 H -0.3210 -0.2574 0.2651 0.045 Uiso 1 1 calc R . .
C16 C -0.2126(4) -0.1983(3) 0.1619(3) 0.0352(7) Uani 1 1 d . . .
H16 H -0.3095 -0.2330 0.1013 0.042 Uiso 1 1 calc R . .
C17 C -0.0629(3) -0.1341(3) 0.1544(2) 0.0276(6) Uani 1 1 d . . .
H17 H -0.0563 -0.1280 0.0874 0.033 Uiso 1 1 calc R . .
C18 C 0.2966(3) -0.1341(3) 0.1110(2) 0.0189(5) Uani 1 1 d . . .
C19 C 0.3262(3) -0.0978(3) 0.0260(2) 0.0225(5) Uani 1 1 d . . .
H19 H 0.3308 0.0023 0.0297 0.027 Uiso 1 1 calc R . .
C20 C 0.3489(3) -0.2071(3) -0.0643(2) 0.0303(6) Uani 1 1 d . . .
H20 H 0.3693 -0.1814 -0.1222 0.036 Uiso 1 1 calc R . .
C21 C 0.3420(3) -0.3536(3) -0.0710(2) 0.0319(6) Uani 1 1 d . . .
H21 H 0.3572 -0.4283 -0.1332 0.038 Uiso 1 1 calc R . .
C22 C 0.3130(4) -0.3900(3) 0.0135(2) 0.0326(6) Uani 1 1 d . . .
H22 H 0.3081 -0.4902 0.0095 0.039 Uiso 1 1 calc R . .
C23 C 0.2911(4) -0.2809(3) 0.1042(2) 0.0297(6) Uani 1 1 d . . .
H23 H 0.2721 -0.3068 0.1623 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 0.849(7) . ?
Ag1 C11 2.164(3) 1_655 ?
Ag1 P 2.4529(7) . ?
Ag1 Cl 2.6358(6) 2_656 ?
Ag1 Cl 2.6428(6) . ?
Ag1 Ag2 3.259(6) 2_656 ?
Ag2 P 2.236(6) . ?
Ag2 Cl 2.319(6) . ?
Ag2 Cl 2.454(6) 2_656 ?
Ag2 Ag2 2.968(12) 2_656 ?
Ag2 Ag1 3.259(6) 2_656 ?
Fe C1 2.033(2) . ?
Fe C10 2.035(2) . ?
Fe C7 2.040(3) . ?
Fe C3 2.042(3) . ?
Fe C8 2.043(3) . ?
Fe C6 2.044(2) . ?
Fe C9 2.045(2) . ?
Fe C2 2.046(2) . ?
Fe C4 2.046(3) . ?
Fe C5 2.052(2) . ?
P C6 1.797(2) . ?
P C12 1.822(2) . ?
P C18 1.830(2) . ?
Cl Ag2 2.454(6) 2_656 ?
Cl Ag1 2.6358(6) 2_656 ?
N C11 1.162(3) . ?
N C1 1.388(3) . ?
C1 C5 1.421(4) . ?
C1 C2 1.424(4) . ?
C2 C3 1.404(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.429(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 Ag1 2.164(3) 1_455 ?
C12 C17 1.393(4) . ?
C12 C13 1.397(3) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 C23 1.390(4) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 H23 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
Ag2 Ag1 C11 167.4(4) . 1_655 ?
Ag2 Ag1 P 65.3(4) . . ?
C11 Ag1 P 117.71(8) 1_655 . ?
Ag2 Ag1 Cl 68.4(4) . 2_656 ?
C11 Ag1 Cl 120.30(7) 1_655 2_656 ?
P Ag1 Cl 103.46(2) . 2_656 ?
Ag2 Ag1 Cl 58.7(4) . . ?
C11 Ag1 Cl 110.35(7) 1_655 . ?
P Ag1 Cl 111.46(2) . . ?
Cl Ag1 Cl 90.241(19) 2_656 . ?
Ag2 Ag1 Ag2 62.8(5) . 2_656 ?
C11 Ag1 Ag2 115.85(14) 1_655 2_656 ?
P Ag1 Ag2 126.42(12) . 2_656 ?
Cl Ag1 Ag2 44.79(11) 2_656 2_656 ?
Cl Ag1 Ag2 47.75(11) . 2_656 ?
Ag1 Ag2 P 94.5(5) . . ?
Ag1 Ag2 Cl 103.0(5) . . ?
P Ag2 Cl 135.3(3) . . ?
Ag1 Ag2 Cl 92.8(5) . 2_656 ?
P Ag2 Cl 116.8(3) . 2_656 ?
Cl Ag2 Cl 103.2(2) . 2_656 ?
Ag1 Ag2 Ag2 102.5(5) . 2_656 ?
P Ag2 Ag2 158.2(4) . 2_656 ?
Cl Ag2 Ag2 53.63(19) . 2_656 ?
Cl Ag2 Ag2 49.53(18) 2_656 2_656 ?
Ag1 Ag2 Ag1 117.2(5) . 2_656 ?
P Ag2 Ag1 145.6(3) . 2_656 ?
Cl Ag2 Ag1 53.22(12) . 2_656 ?
Cl Ag2 Ag1 52.86(12) 2_656 2_656 ?
Ag2 Ag2 Ag1 14.73(15) 2_656 2_656 ?
C1 Fe C10 151.78(10) . . ?
C1 Fe C7 113.67(11) . . ?
C10 Fe C7 69.06(11) . . ?
C1 Fe C3 67.70(10) . . ?
C10 Fe C3 126.72(11) . . ?
C7 Fe C3 146.41(11) . . ?
C1 Fe C8 133.18(11) . . ?
C10 Fe C8 68.57(11) . . ?
C7 Fe C8 40.98(11) . . ?
C3 Fe C8 111.71(11) . . ?
C1 Fe C6 121.37(10) . . ?
C10 Fe C6 41.31(10) . . ?
C7 Fe C6 41.16(10) . . ?
C3 Fe C6 167.67(10) . . ?
C8 Fe C6 69.11(10) . . ?
C1 Fe C9 167.60(11) . . ?
C10 Fe C9 40.53(10) . . ?
C7 Fe C9 68.80(11) . . ?
C3 Fe C9 103.23(11) . . ?
C8 Fe C9 40.68(12) . . ?
C6 Fe C9 68.99(10) . . ?
C1 Fe C2 40.87(10) . . ?
C10 Fe C2 164.85(10) . . ?
C7 Fe C2 117.60(11) . . ?
C3 Fe C2 40.17(11) . . ?
C8 Fe C2 106.81(11) . . ?
C6 Fe C2 152.14(10) . . ?
C9 Fe C2 126.79(10) . . ?
C1 Fe C4 67.39(10) . . ?
C10 Fe C4 106.68(11) . . ?
C7 Fe C4 173.21(11) . . ?
C3 Fe C4 40.38(11) . . ?
C8 Fe C4 143.37(12) . . ?
C6 Fe C4 132.22(11) . . ?
C9 Fe C4 111.70(12) . . ?
C2 Fe C4 67.89(11) . . ?
C1 Fe C5 40.72(10) . . ?
C10 Fe C5 116.66(10) . . ?
C7 Fe C5 136.16(11) . . ?
C3 Fe C5 68.38(11) . . ?
C8 Fe C5 173.79(11) . . ?
C6 Fe C5 112.24(10) . . ?
C9 Fe C5 145.50(12) . . ?
C2 Fe C5 69.03(10) . . ?
C4 Fe C5 40.27(11) . . ?
C6 P C12 106.21(11) . . ?
C6 P C18 104.02(11) . . ?
C12 P C18 101.43(11) . . ?
C6 P Ag2 120.81(18) . . ?
C12 P Ag2 100.02(19) . . ?
C18 P Ag2 121.45(18) . . ?
C6 P Ag1 114.06(8) . . ?
C12 P Ag1 119.75(9) . . ?
C18 P Ag1 109.59(8) . . ?
C11 N C1 169.9(3) . . ?
N C1 C5 125.5(2) . . ?
N C1 C2 124.5(2) . . ?
C5 C1 C2 109.3(2) . . ?
N C1 Fe 132.71(18) . . ?
C5 C1 Fe 70.32(13) . . ?
C2 C1 Fe 70.03(13) . . ?
C3 C2 C1 106.8(2) . . ?
C3 C2 Fe 69.79(14) . . ?
C1 C2 Fe 69.10(13) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 108.5(2) . . ?
C2 C3 Fe 70.04(14) . . ?
C4 C3 Fe 69.95(15) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 125.8 . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 Fe 70.07(15) . . ?
C3 C4 Fe 69.67(16) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 106.1(2) . . ?
C4 C5 Fe 69.66(15) . . ?
C1 C5 Fe 68.96(14) . . ?
C4 C5 H5 126.9 . . ?
C1 C5 H5 126.9 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 106.9(2) . . ?
C7 C6 P 130.3(2) . . ?
C10 C6 P 122.79(19) . . ?
C7 C6 Fe 69.27(13) . . ?
C10 C6 Fe 69.00(13) . . ?
P C6 Fe 127.20(12) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 Fe 69.63(15) . . ?
C6 C7 Fe 69.57(14) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe 69.73(15) . . ?
C7 C8 Fe 69.39(15) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.5 . . ?
C10 C9 C8 108.3(2) . . ?
C10 C9 Fe 69.35(13) . . ?
C8 C9 Fe 69.59(14) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.6(2) . . ?
C9 C10 Fe 70.12(14) . . ?
C6 C10 Fe 69.69(13) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.1 . . ?
N C11 Ag1 167.6(2) . 1_455 ?
C17 C12 C13 119.7(2) . . ?
C17 C12 P 121.88(19) . . ?
C13 C12 P 118.4(2) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 119.0(2) . . ?
C19 C18 P 123.51(19) . . ?
C23 C18 P 117.34(19) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_ks533
_database_code_depnum_ccdc_archive 'CCDC 1558581'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Fe N P'
_chemical_formula_sum            'C22 H20 Fe N P'
_chemical_formula_weight         385.21

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6644(4)
_cell_length_b                   10.1933(4)
_cell_length_c                   10.9689(5)
_cell_angle_alpha                103.1675(14)
_cell_angle_beta                 102.9665(15)
_cell_angle_gamma                101.4169(14)
_cell_volume                     887.01(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;

_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            18965
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4078
_reflns_number_gt                3748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.3918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4078
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.07649(2) 0.939713(18) 0.741044(17) 0.01375(6) Uani 1 1 d . . .
P P -0.02347(4) 0.63328(3) 0.82671(3) 0.01454(8) Uani 1 1 d . . .
N N 0.45225(15) 0.93856(14) 0.79278(14) 0.0273(3) Uani 1 1 d . . .
H1N H 0.4455 0.8614 0.8259 0.033 Uiso 1 1 d R . .
H2N H 0.4306 0.9033 0.7042 0.033 Uiso 1 1 d R . .
C1 C 0.33045(16) 1.00648(14) 0.81617(13) 0.0188(3) Uani 1 1 d . . .
C2 C 0.27018(17) 1.09617(14) 0.74661(14) 0.0199(3) Uani 1 1 d . . .
H2 H 0.2997 1.1156 0.6730 0.024 Uiso 1 1 calc R . .
C3 C 0.15780(18) 1.15221(14) 0.80615(14) 0.0226(3) Uani 1 1 d . . .
H3 H 0.1002 1.2158 0.7797 0.027 Uiso 1 1 calc R . .
C4 C 0.14744(18) 1.09579(14) 0.91219(14) 0.0234(3) Uani 1 1 d . . .
H4 H 0.0816 1.1151 0.9691 0.028 Uiso 1 1 calc R . .
C5 C 0.25341(17) 1.00485(14) 0.91808(13) 0.0208(3) Uani 1 1 d . . .
H5 H 0.2696 0.9526 0.9791 0.025 Uiso 1 1 calc R . .
C6 C -0.04838(15) 0.73853(13) 0.71489(12) 0.0151(2) Uani 1 1 d . . .
C7 C 0.02526(16) 0.74747(13) 0.61085(12) 0.0166(3) Uani 1 1 d . . .
H7 H 0.1030 0.6995 0.5885 0.020 Uiso 1 1 calc R . .
C8 C -0.03830(17) 0.84042(14) 0.54712(13) 0.0204(3) Uani 1 1 d . . .
H8 H -0.0101 0.8654 0.4751 0.024 Uiso 1 1 calc R . .
C9 C -0.15144(17) 0.88943(14) 0.60994(14) 0.0218(3) Uani 1 1 d . . .
H9 H -0.2120 0.9526 0.5868 0.026 Uiso 1 1 calc R . .
C10 C -0.15836(16) 0.82778(14) 0.71335(14) 0.0187(3) Uani 1 1 d . . .
H10 H -0.2240 0.8428 0.7713 0.022 Uiso 1 1 calc R . .
C12 C -0.16593(16) 0.46549(13) 0.72371(13) 0.0162(3) Uani 1 1 d . . .
C13 C -0.27406(16) 0.44929(14) 0.60309(14) 0.0205(3) Uani 1 1 d . . .
H13 H -0.2697 0.5259 0.5670 0.025 Uiso 1 1 calc R . .
C14 C -0.38848(18) 0.32220(16) 0.53463(15) 0.0260(3) Uani 1 1 d . . .
H14 H -0.4618 0.3125 0.4525 0.031 Uiso 1 1 calc R . .
C15 C -0.39534(19) 0.20992(16) 0.58644(17) 0.0306(4) Uani 1 1 d . . .
H15 H -0.4736 0.1233 0.5400 0.037 Uiso 1 1 calc R . .
C16 C -0.2881(2) 0.22411(16) 0.70590(17) 0.0314(4) Uani 1 1 d . . .
H16 H -0.2924 0.1468 0.7409 0.038 Uiso 1 1 calc R . .
C17 C -0.17431(18) 0.35074(15) 0.77474(15) 0.0236(3) Uani 1 1 d . . .
H17 H -0.1016 0.3598 0.8569 0.028 Uiso 1 1 calc R . .
C18 C 0.17435(15) 0.59622(13) 0.82227(12) 0.0151(2) Uani 1 1 d . . .
C19 C 0.19586(17) 0.50285(15) 0.71660(14) 0.0200(3) Uani 1 1 d . . .
H19 H 0.1054 0.4558 0.6417 0.024 Uiso 1 1 calc R . .
C20 C 0.34860(19) 0.47828(17) 0.72024(16) 0.0271(3) Uani 1 1 d . . .
H20 H 0.3621 0.4142 0.6481 0.033 Uiso 1 1 calc R . .
C21 C 0.48183(18) 0.54733(18) 0.82918(17) 0.0296(3) Uani 1 1 d . . .
H21 H 0.5865 0.5311 0.8310 0.036 Uiso 1 1 calc R . .
C22 C 0.46233(18) 0.63979(16) 0.93505(16) 0.0264(3) Uani 1 1 d . . .
H22 H 0.5534 0.6869 1.0095 0.032 Uiso 1 1 calc R . .
C23 C 0.30891(17) 0.66343(14) 0.93195(14) 0.0197(3) Uani 1 1 d . . .
H23 H 0.2955 0.7259 1.0052 0.024 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C3 2.0404(14) . ?
Fe C4 2.0414(14) . ?
Fe C6 2.0427(13) . ?
Fe C7 2.0427(13) . ?
Fe C10 2.0446(13) . ?
Fe C8 2.0517(13) . ?
Fe C2 2.0527(13) . ?
Fe C9 2.0543(13) . ?
Fe C5 2.0580(13) . ?
Fe C1 2.0789(13) . ?
P C6 1.8095(14) . ?
P C18 1.8352(13) . ?
P C12 1.8394(14) . ?
N C1 1.4103(19) . ?
N H1N 0.9358 . ?
N H2N 0.9167 . ?
C1 C2 1.4208(19) . ?
C1 C5 1.426(2) . ?
C2 C3 1.427(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4383(18) . ?
C6 C10 1.4419(18) . ?
C7 C8 1.4230(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.3924(19) . ?
C12 C17 1.4035(19) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3959(18) . ?
C18 C23 1.3982(18) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 H23 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
C3 Fe C4 40.78(6) . . ?
C3 Fe C6 162.06(6) . . ?
C4 Fe C6 125.13(6) . . ?
C3 Fe C7 155.52(6) . . ?
C4 Fe C7 161.46(6) . . ?
C6 Fe C7 41.23(5) . . ?
C3 Fe C10 124.80(6) . . ?
C4 Fe C10 109.01(6) . . ?
C6 Fe C10 41.31(5) . . ?
C7 Fe C10 69.04(5) . . ?
C3 Fe C8 120.66(6) . . ?
C4 Fe C8 157.25(6) . . ?
C6 Fe C8 69.01(5) . . ?
C7 Fe C8 40.67(5) . . ?
C10 Fe C8 68.60(6) . . ?
C3 Fe C2 40.81(6) . . ?
C4 Fe C2 68.42(6) . . ?
C6 Fe C2 155.82(6) . . ?
C7 Fe C2 119.68(6) . . ?
C10 Fe C2 160.79(6) . . ?
C8 Fe C2 106.01(6) . . ?
C3 Fe C9 107.69(6) . . ?
C4 Fe C9 122.84(6) . . ?
C6 Fe C9 68.95(5) . . ?
C7 Fe C9 68.48(6) . . ?
C10 Fe C9 40.63(6) . . ?
C8 Fe C9 40.56(6) . . ?
C2 Fe C9 123.50(6) . . ?
C3 Fe C5 68.54(6) . . ?
C4 Fe C5 40.82(6) . . ?
C6 Fe C5 107.90(5) . . ?
C7 Fe C5 123.73(6) . . ?
C10 Fe C5 123.32(6) . . ?
C8 Fe C5 159.50(6) . . ?
C2 Fe C5 68.06(5) . . ?
C9 Fe C5 158.96(6) . . ?
C3 Fe C1 68.21(6) . . ?
C4 Fe C1 68.19(6) . . ?
C6 Fe C1 121.24(5) . . ?
C7 Fe C1 106.38(5) . . ?
C10 Fe C1 158.17(6) . . ?
C8 Fe C1 122.65(6) . . ?
C2 Fe C1 40.22(5) . . ?
C9 Fe C1 159.33(6) . . ?
C5 Fe C1 40.33(6) . . ?
C6 P C18 102.52(6) . . ?
C6 P C12 100.21(6) . . ?
C18 P C12 100.61(6) . . ?
C1 N H1N 110.8 . . ?
C1 N H2N 107.8 . . ?
H1N N H2N 105.9 . . ?
N C1 C2 125.63(13) . . ?
N C1 C5 126.47(13) . . ?
C2 C1 C5 107.80(12) . . ?
N C1 Fe 130.40(10) . . ?
C2 C1 Fe 68.90(8) . . ?
C5 C1 Fe 69.05(8) . . ?
C1 C2 C3 108.42(12) . . ?
C1 C2 Fe 70.88(8) . . ?
C3 C2 Fe 69.13(8) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 107.77(13) . . ?
C4 C3 Fe 69.65(8) . . ?
C2 C3 Fe 70.06(8) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.04(13) . . ?
C3 C4 Fe 69.57(8) . . ?
C5 C4 Fe 70.22(8) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 125.8 . . ?
C1 C5 C4 107.96(12) . . ?
C1 C5 Fe 70.62(8) . . ?
C4 C5 Fe 68.97(8) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 107.06(12) . . ?
C7 C6 P 129.43(10) . . ?
C10 C6 P 123.47(10) . . ?
C7 C6 Fe 69.39(7) . . ?
C10 C6 Fe 69.41(7) . . ?
P C6 Fe 128.22(7) . . ?
C8 C7 C6 108.31(12) . . ?
C8 C7 Fe 70.00(7) . . ?
C6 C7 Fe 69.39(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 108.18(12) . . ?
C7 C8 Fe 69.32(7) . . ?
C9 C8 Fe 69.81(8) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.5 . . ?
C10 C9 C8 108.38(12) . . ?
C10 C9 Fe 69.32(8) . . ?
C8 C9 Fe 69.62(8) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.07(12) . . ?
C9 C10 Fe 70.05(8) . . ?
C6 C10 Fe 69.27(7) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.3 . . ?
C13 C12 C17 118.56(13) . . ?
C13 C12 P 123.52(10) . . ?
C17 C12 P 117.73(11) . . ?
C12 C13 C14 120.79(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.95(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.96(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.30(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.43(14) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.79(12) . . ?
C19 C18 P 123.39(10) . . ?
C23 C18 P 117.81(10) . . ?
C20 C19 C18 120.46(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.13(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.12(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.77(14) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.73(13) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_ks387
_database_code_depnum_ccdc_archive 'CCDC 1558580'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Fe N P'
_chemical_formula_sum            'C23 H18 Fe N P'
_chemical_formula_weight         395.20

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9430(2)
_cell_length_b                   16.7677(4)
_cell_length_c                   12.9894(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1841(9)
_cell_angle_gamma                90.00
_cell_volume                     1850.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9559
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.07

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28019
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4258
_reflns_number_gt                3581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.6910P] 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         4258
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.24683(3) 0.606025(14) 0.173542(19) 0.02725(8) Uani 1 1 d . . .
P P 0.26355(5) 0.41075(3) 0.25634(3) 0.02646(10) Uani 1 1 d . . .
N N 0.55840(17) 0.59044(9) 0.12508(12) 0.0332(3) Uani 1 1 d . . .
C1 C 0.3989(2) 0.60886(10) 0.08713(14) 0.0298(4) Uani 1 1 d . . .
C2 C 0.3359(2) 0.68637(11) 0.08975(14) 0.0336(4) Uani 1 1 d . . .
H2 H 0.3934 0.7333 0.1182 0.040 Uiso 1 1 calc R . .
C3 C 0.1709(2) 0.67994(11) 0.04166(15) 0.0372(4) Uani 1 1 d . . .
H3 H 0.0978 0.7225 0.0321 0.045 Uiso 1 1 calc R . .
C4 C 0.1325(2) 0.59957(11) 0.01002(14) 0.0367(4) Uani 1 1 d . . .
H4 H 0.0297 0.5794 -0.0242 0.044 Uiso 1 1 calc R . .
C5 C 0.2743(2) 0.55438(11) 0.03839(13) 0.0330(4) Uani 1 1 d . . .
H5 H 0.2841 0.4989 0.0271 0.040 Uiso 1 1 calc R . .
C6 C 0.24995(18) 0.51659(10) 0.28098(12) 0.0274(3) Uani 1 1 d . . .
C7 C 0.3717(2) 0.57360(10) 0.32756(13) 0.0309(4) Uani 1 1 d . . .
H7 H 0.4812 0.5625 0.3537 0.037 Uiso 1 1 calc R . .
C8 C 0.3012(2) 0.64961(12) 0.32811(14) 0.0408(4) Uani 1 1 d . . .
H8 H 0.3551 0.6979 0.3544 0.049 Uiso 1 1 calc R . .
C9 C 0.1354(2) 0.64027(12) 0.28223(15) 0.0430(5) Uani 1 1 d . . .
H9 H 0.0594 0.6815 0.2729 0.052 Uiso 1 1 calc R . .
C10 C 0.1028(2) 0.55937(12) 0.25283(14) 0.0361(4) Uani 1 1 d . . .
H10 H 0.0014 0.5371 0.2201 0.043 Uiso 1 1 calc R . .
C11 C 0.6924(2) 0.57821(13) 0.15607(17) 0.0433(5) Uani 1 1 d . . .
C12 C 0.24164(17) 0.36908(10) 0.38201(13) 0.0269(3) Uani 1 1 d . . .
C13 C 0.2138(2) 0.41440(11) 0.46304(14) 0.0333(4) Uani 1 1 d . . .
H13 H 0.2090 0.4708 0.4564 0.040 Uiso 1 1 calc R . .
C14 C 0.1926(2) 0.37853(13) 0.55436(15) 0.0399(4) Uani 1 1 d . . .
H14 H 0.1743 0.4104 0.6097 0.048 Uiso 1 1 calc R . .
C15 C 0.1983(2) 0.29663(13) 0.56403(16) 0.0428(5) Uani 1 1 d . . .
H15 H 0.1844 0.2720 0.6263 0.051 Uiso 1 1 calc R . .
C16 C 0.2242(2) 0.25040(12) 0.48320(16) 0.0423(5) Uani 1 1 d . . .
H16 H 0.2274 0.1940 0.4898 0.051 Uiso 1 1 calc R . .
C17 C 0.2457(2) 0.28600(11) 0.39257(15) 0.0347(4) Uani 1 1 d . . .
H17 H 0.2632 0.2538 0.3373 0.042 Uiso 1 1 calc R . .
C18 C 0.47624(18) 0.39761(9) 0.28183(13) 0.0246(3) Uani 1 1 d . . .
C19 C 0.58634(19) 0.40357(10) 0.38477(14) 0.0288(4) Uani 1 1 d . . .
H19 H 0.5521 0.4158 0.4452 0.035 Uiso 1 1 calc R . .
C20 C 0.7455(2) 0.39180(10) 0.39984(15) 0.0326(4) Uani 1 1 d . . .
H20 H 0.8195 0.3961 0.4703 0.039 Uiso 1 1 calc R . .
C21 C 0.7964(2) 0.37375(11) 0.31201(16) 0.0354(4) Uani 1 1 d . . .
H21 H 0.9052 0.3657 0.3221 0.042 Uiso 1 1 calc R . .
C22 C 0.6881(2) 0.36746(11) 0.20962(15) 0.0344(4) Uani 1 1 d . . .
H22 H 0.7227 0.3552 0.1494 0.041 Uiso 1 1 calc R . .
C23 C 0.5291(2) 0.37900(10) 0.19463(14) 0.0298(4) Uani 1 1 d . . .
H23 H 0.4555 0.3742 0.1241 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.0160(16) . ?
Fe C7 2.0373(16) . ?
Fe C10 2.0396(17) . ?
Fe C5 2.0399(17) . ?
Fe C6 2.0427(16) . ?
Fe C2 2.0435(17) . ?
Fe C8 2.0476(18) . ?
Fe C9 2.0480(18) . ?
Fe C3 2.0507(17) . ?
Fe C4 2.0526(18) . ?
P C6 1.8142(17) . ?
P C18 1.8393(16) . ?
P C12 1.8415(16) . ?
N C11 1.157(2) . ?
N C1 1.391(2) . ?
C1 C2 1.421(2) . ?
C1 C5 1.427(2) . ?
C2 C3 1.416(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(2) . ?
C6 C10 1.442(2) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.382(2) . ?
C12 C17 1.399(2) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.392(2) . ?
C18 C19 1.395(2) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 H23 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 107.15(7) . . ?
C1 Fe C10 158.79(7) . . ?
C7 Fe C10 68.94(7) . . ?
C1 Fe C5 41.20(7) . . ?
C7 Fe C5 123.75(7) . . ?
C10 Fe C5 122.44(8) . . ?
C1 Fe C6 122.00(6) . . ?
C7 Fe C6 41.12(7) . . ?
C10 Fe C6 41.38(6) . . ?
C5 Fe C6 107.26(7) . . ?
C1 Fe C2 40.97(7) . . ?
C7 Fe C2 120.91(7) . . ?
C10 Fe C2 159.15(7) . . ?
C5 Fe C2 69.50(7) . . ?
C6 Fe C2 157.42(7) . . ?
C1 Fe C8 122.86(8) . . ?
C7 Fe C8 40.78(7) . . ?
C10 Fe C8 68.64(8) . . ?
C5 Fe C8 160.04(8) . . ?
C6 Fe C8 69.13(7) . . ?
C2 Fe C8 105.92(8) . . ?
C1 Fe C9 159.25(8) . . ?
C7 Fe C9 68.49(7) . . ?
C10 Fe C9 40.49(8) . . ?
C5 Fe C9 158.04(8) . . ?
C6 Fe C9 68.94(7) . . ?
C2 Fe C9 122.47(8) . . ?
C8 Fe C9 40.68(8) . . ?
C1 Fe C3 68.01(7) . . ?
C7 Fe C3 156.74(8) . . ?
C10 Fe C3 123.85(7) . . ?
C5 Fe C3 68.60(7) . . ?
C6 Fe C3 160.86(7) . . ?
C2 Fe C3 40.46(7) . . ?
C8 Fe C3 121.25(8) . . ?
C9 Fe C3 107.52(7) . . ?
C1 Fe C4 68.27(7) . . ?
C7 Fe C4 160.99(7) . . ?
C10 Fe C4 108.25(7) . . ?
C5 Fe C4 40.71(7) . . ?
C6 Fe C4 124.36(7) . . ?
C2 Fe C4 68.58(7) . . ?
C8 Fe C4 157.32(8) . . ?
C9 Fe C4 122.39(8) . . ?
C3 Fe C4 40.48(7) . . ?
C6 P C18 102.00(7) . . ?
C6 P C12 100.56(8) . . ?
C18 P C12 100.67(7) . . ?
C11 N C1 177.31(19) . . ?
N C1 C2 124.39(16) . . ?
N C1 C5 125.98(15) . . ?
C2 C1 C5 109.62(15) . . ?
N C1 Fe 126.36(12) . . ?
C2 C1 Fe 70.55(10) . . ?
C5 C1 Fe 70.30(10) . . ?
C3 C2 C1 106.62(16) . . ?
C3 C2 Fe 70.04(10) . . ?
C1 C2 Fe 68.48(10) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.96(16) . . ?
C2 C3 Fe 69.50(10) . . ?
C4 C3 Fe 69.83(10) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.35(16) . . ?
C3 C4 Fe 69.69(10) . . ?
C5 C4 Fe 69.17(10) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 106.45(16) . . ?
C4 C5 Fe 70.12(10) . . ?
C1 C5 Fe 68.50(10) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 106.75(15) . . ?
C7 C6 P 130.02(12) . . ?
C10 C6 P 123.22(13) . . ?
C7 C6 Fe 69.24(9) . . ?
C10 C6 Fe 69.20(9) . . ?
P C6 Fe 125.81(8) . . ?
C8 C7 C6 108.67(16) . . ?
C8 C7 Fe 70.00(10) . . ?
C6 C7 Fe 69.64(9) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 107.73(18) . . ?
C7 C8 Fe 69.22(10) . . ?
C9 C8 Fe 69.68(11) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 126.5 . . ?
C10 C9 C8 108.58(16) . . ?
C10 C9 Fe 69.43(10) . . ?
C8 C9 Fe 69.64(10) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.27(16) . . ?
C9 C10 Fe 70.07(11) . . ?
C6 C10 Fe 69.42(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.2 . . ?
C13 C12 C17 118.55(16) . . ?
C13 C12 P 124.10(13) . . ?
C17 C12 P 117.26(13) . . ?
C12 C13 C14 121.01(17) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.74(18) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.99(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.30(18) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.40(17) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 118.61(15) . . ?
C23 C18 P 118.35(12) . . ?
C19 C18 P 123.02(12) . . ?
C20 C19 C18 120.71(15) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.99(16) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.76(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.24(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.69(16) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_ks405
_database_code_depnum_ccdc_archive 'CCDC 1558590'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Au2 Fe2 N2 P2, 2(F6 Sb), 2(C3 H6 O)'
_chemical_formula_sum            'C52 H48 Au2 F12 Fe2 N2 O2 P2 Sb2'
_chemical_formula_weight         1772.00

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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8480(3)
_cell_length_b                   14.2781(9)
_cell_length_c                   22.2571(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7946(18)
_cell_angle_gamma                90.00
_cell_volume                     2778.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.48

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    6.866
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_T_max  0.493

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21495
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6333
_reflns_number_gt                5599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0141P)²+8.3020P] 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         6333
_refine_ls_number_parameters     345
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.618338(18) 0.407773(11) 0.103489(7) 0.01969(5) Uani 1 1 d . . .
Fe Fe 0.21067(6) 0.52691(4) 0.15084(2) 0.01503(11) Uani 1 1 d . . .
P P 0.52409(11) 0.38971(7) 0.19267(4) 0.0157(2) Uani 1 1 d . . .
N N 0.2385(4) 0.5485(2) 0.01409(15) 0.0212(7) Uani 1 1 d . . .
C1 C 0.1542(4) 0.5212(3) 0.05921(17) 0.0186(8) Uani 1 1 d . . .
C2 C 0.1531(4) 0.4288(3) 0.08333(18) 0.0195(8) Uani 1 1 d . . .
H2 H 0.2133 0.3774 0.0738 0.023 Uiso 1 1 calc R . .
C3 C 0.0450(5) 0.4284(3) 0.12427(19) 0.0234(9) Uani 1 1 d . . .
H3 H 0.0204 0.3764 0.1475 0.028 Uiso 1 1 calc R . .
C4 C -0.0203(4) 0.5199(3) 0.12442(19) 0.0247(9) Uani 1 1 d . . .
H4 H -0.0964 0.5387 0.1478 0.030 Uiso 1 1 calc R . .
C5 C 0.0466(5) 0.5783(3) 0.08407(18) 0.0228(9) Uani 1 1 d . . .
H5 H 0.0243 0.6424 0.0754 0.027 Uiso 1 1 calc R . .
C6 C 0.4092(4) 0.4894(3) 0.20341(17) 0.0172(8) Uani 1 1 d . . .
C7 C 0.2899(5) 0.5014(3) 0.24044(18) 0.0209(8) Uani 1 1 d . . .
H7 H 0.2533 0.4549 0.2651 0.025 Uiso 1 1 calc R . .
C8 C 0.2377(5) 0.5948(3) 0.23327(18) 0.0257(9) Uani 1 1 d . . .
H8 H 0.1591 0.6218 0.2523 0.031 Uiso 1 1 calc R . .
C9 C 0.3219(5) 0.6418(3) 0.19283(19) 0.0236(9) Uani 1 1 d . . .
H9 H 0.3094 0.7053 0.1803 0.028 Uiso 1 1 calc R . .
C10 C 0.4269(5) 0.5779(3) 0.17466(18) 0.0195(8) Uani 1 1 d . . .
H10 H 0.4979 0.5911 0.1478 0.023 Uiso 1 1 calc R . .
C11 C 0.2967(5) 0.5664(3) -0.02650(19) 0.0247(9) Uani 1 1 d . . .
C12 C 0.6702(4) 0.3852(3) 0.25961(18) 0.0177(8) Uani 1 1 d . . .
C13 C 0.8171(4) 0.3559(3) 0.25362(19) 0.0225(9) Uani 1 1 d . . .
H13 H 0.8408 0.3396 0.2147 0.027 Uiso 1 1 calc R . .
C14 C 0.9287(5) 0.3504(3) 0.3044(2) 0.0321(10) Uani 1 1 d . . .
H14 H 1.0292 0.3310 0.3002 0.038 Uiso 1 1 calc R . .
C15 C 0.8946(5) 0.3732(3) 0.3610(2) 0.0301(10) Uani 1 1 d . . .
H15 H 0.9712 0.3684 0.3958 0.036 Uiso 1 1 calc R . .
C16 C 0.7489(5) 0.4029(3) 0.36738(19) 0.0255(9) Uani 1 1 d . . .
H16 H 0.7257 0.4187 0.4064 0.031 Uiso 1 1 calc R . .
C17 C 0.6370(5) 0.4096(3) 0.31661(18) 0.0202(8) Uani 1 1 d . . .
H17 H 0.5374 0.4310 0.3208 0.024 Uiso 1 1 calc R . .
C18 C 0.4056(4) 0.2862(3) 0.19390(18) 0.0186(8) Uani 1 1 d . . .
C19 C 0.3389(5) 0.2623(3) 0.24464(19) 0.0223(9) Uani 1 1 d . . .
H19 H 0.3606 0.2982 0.2809 0.027 Uiso 1 1 calc R . .
C20 C 0.2411(5) 0.1864(3) 0.2423(2) 0.0265(9) Uani 1 1 d . . .
H20 H 0.1947 0.1709 0.2768 0.032 Uiso 1 1 calc R . .
C21 C 0.2102(5) 0.1328(3) 0.1900(2) 0.0318(10) Uani 1 1 d . . .
H21 H 0.1419 0.0812 0.1884 0.038 Uiso 1 1 calc R . .
C22 C 0.2792(6) 0.1546(3) 0.1402(2) 0.0351(11) Uani 1 1 d . . .
H22 H 0.2596 0.1173 0.1045 0.042 Uiso 1 1 calc R . .
C23 C 0.3776(5) 0.2312(3) 0.14202(19) 0.0261(9) Uani 1 1 d . . .
H23 H 0.4255 0.2457 0.1077 0.031 Uiso 1 1 calc R . .
Sb Sb 0.35670(3) 0.27015(2) 0.444396(13) 0.02537(7) Uani 1 1 d . . .
F1 F 0.3789(4) 0.1724(2) 0.50126(14) 0.0562(9) Uani 1 1 d . . .
F2 F 0.5424(3) 0.2383(2) 0.42066(16) 0.0533(9) Uani 1 1 d . . .
F3 F 0.2601(5) 0.1857(3) 0.38666(15) 0.0821(14) Uani 1 1 d . . .
F4 F 0.1703(4) 0.2972(3) 0.46829(17) 0.0802(12) Uani 1 1 d U . .
F5 F 0.4540(5) 0.3502(3) 0.50204(18) 0.0902(14) Uani 1 1 d . . .
F6 F 0.3273(5) 0.3636(2) 0.38527(16) 0.0702(12) Uani 1 1 d . . .
O1S O 0.1765(5) 0.7226(3) 0.36656(17) 0.0563(11) Uani 1 1 d . . .
C1S C 0.1801(6) 0.6695(3) 0.4084(2) 0.0358(11) Uani 1 1 d . . .
C2S C 0.1227(7) 0.6981(4) 0.4652(2) 0.0504(15) Uani 1 1 d . . .
H2S1 H 0.0704 0.7586 0.4589 0.076 Uiso 1 1 calc R . .
H2S2 H 0.2090 0.7036 0.4983 0.076 Uiso 1 1 calc R . .
H2S3 H 0.0510 0.6508 0.4759 0.076 Uiso 1 1 calc R . .
C3S C 0.2449(9) 0.5738(4) 0.4059(3) 0.072(2) Uani 1 1 d . . .
H3S1 H 0.1650 0.5273 0.4092 0.108 Uiso 1 1 calc R . .
H3S2 H 0.3290 0.5656 0.4396 0.108 Uiso 1 1 calc R . .
H3S3 H 0.2833 0.5653 0.3672 0.108 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C11 2.008(4) 3_665 ?
Au P 2.2822(10) . ?
Fe C1 2.026(4) . ?
Fe C6 2.028(4) . ?
Fe C10 2.040(4) . ?
Fe C4 2.041(4) . ?
Fe C7 2.043(4) . ?
Fe C5 2.048(4) . ?
Fe C3 2.052(4) . ?
Fe C8 2.056(4) . ?
Fe C2 2.060(4) . ?
Fe C9 2.062(4) . ?
P C6 1.785(4) . ?
P C18 1.815(4) . ?
P C12 1.818(4) . ?
N C11 1.135(5) . ?
N C1 1.395(5) . ?
C1 C2 1.425(6) . ?
C1 C5 1.428(5) . ?
C2 C3 1.418(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(5) . ?
C6 C7 1.446(5) . ?
C7 C8 1.412(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 Au 2.008(4) 3_665 ?
C12 C17 1.390(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.387(6) . ?
C18 C19 1.394(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
Sb F5 1.832(3) . ?
Sb F4 1.850(3) . ?
Sb F2 1.857(3) . ?
Sb F6 1.864(3) . ?
Sb F3 1.871(3) . ?
Sb F1 1.874(3) . ?
O1S C1S 1.197(6) . ?
C1S C3S 1.487(7) . ?
C1S C2S 1.491(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 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
C11 Au P 175.84(13) 3_665 . ?
C1 Fe C6 128.94(15) . . ?
C1 Fe C10 110.66(15) . . ?
C6 Fe C10 41.33(15) . . ?
C1 Fe C4 68.04(16) . . ?
C6 Fe C4 153.40(16) . . ?
C10 Fe C4 161.90(17) . . ?
C1 Fe C7 166.08(16) . . ?
C6 Fe C7 41.59(15) . . ?
C10 Fe C7 68.99(16) . . ?
C4 Fe C7 116.86(17) . . ?
C1 Fe C5 41.02(15) . . ?
C6 Fe C5 165.59(16) . . ?
C10 Fe C5 126.39(16) . . ?
C4 Fe C5 40.62(16) . . ?
C7 Fe C5 150.64(16) . . ?
C1 Fe C3 68.11(16) . . ?
C6 Fe C3 120.18(16) . . ?
C10 Fe C3 156.87(16) . . ?
C4 Fe C3 40.86(17) . . ?
C7 Fe C3 106.43(17) . . ?
C5 Fe C3 68.94(17) . . ?
C1 Fe C8 153.40(17) . . ?
C6 Fe C8 68.75(16) . . ?
C10 Fe C8 67.88(17) . . ?
C4 Fe C8 104.77(17) . . ?
C7 Fe C8 40.29(16) . . ?
C5 Fe C8 116.83(17) . . ?
C3 Fe C8 124.11(17) . . ?
C1 Fe C2 40.82(16) . . ?
C6 Fe C2 109.67(16) . . ?
C10 Fe C2 123.32(16) . . ?
C4 Fe C2 68.39(16) . . ?
C7 Fe C2 126.91(16) . . ?
C5 Fe C2 69.25(16) . . ?
C3 Fe C2 40.36(15) . . ?
C8 Fe C2 162.41(17) . . ?
C1 Fe C9 121.00(17) . . ?
C6 Fe C9 68.75(16) . . ?
C10 Fe C9 40.06(16) . . ?
C4 Fe C9 123.86(17) . . ?
C7 Fe C9 68.31(17) . . ?
C5 Fe C9 106.26(17) . . ?
C3 Fe C9 161.14(17) . . ?
C8 Fe C9 40.39(17) . . ?
C2 Fe C9 156.77(16) . . ?
C6 P C18 107.75(18) . . ?
C6 P C12 105.46(18) . . ?
C18 P C12 107.39(18) . . ?
C6 P Au 108.51(13) . . ?
C18 P Au 113.20(13) . . ?
C12 P Au 114.09(13) . . ?
C11 N C1 173.4(4) . . ?
N C1 C2 124.4(4) . . ?
N C1 C5 125.6(4) . . ?
C2 C1 C5 109.8(3) . . ?
N C1 Fe 129.6(3) . . ?
C2 C1 Fe 70.9(2) . . ?
C5 C1 Fe 70.3(2) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 Fe 69.5(2) . . ?
C1 C2 Fe 68.3(2) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Fe C2 H2 127.2 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 Fe 70.1(2) . . ?
C4 C3 Fe 69.2(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 109.1(4) . . ?
C5 C4 Fe 70.0(2) . . ?
C3 C4 Fe 70.0(2) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 106.1(4) . . ?
C4 C5 Fe 69.4(2) . . ?
C1 C5 Fe 68.6(2) . . ?
C4 C5 H5 126.9 . . ?
C1 C5 H5 126.9 . . ?
Fe C5 H5 126.5 . . ?
C10 C6 C7 106.7(3) . . ?
C10 C6 P 122.6(3) . . ?
C7 C6 P 130.7(3) . . ?
C10 C6 Fe 69.8(2) . . ?
C7 C6 Fe 69.7(2) . . ?
P C6 Fe 126.4(2) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 Fe 70.4(2) . . ?
C6 C7 Fe 68.7(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.4 . . ?
C7 C8 C9 108.9(4) . . ?
C7 C8 Fe 69.3(2) . . ?
C9 C8 Fe 70.0(2) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe C8 H8 126.6 . . ?
C10 C9 C8 108.0(4) . . ?
C10 C9 Fe 69.1(2) . . ?
C8 C9 Fe 69.6(2) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.8(3) . . ?
C9 C10 Fe 70.8(2) . . ?
C6 C10 Fe 68.9(2) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe C10 H10 126.2 . . ?
N C11 Au 174.3(4) . 3_665 ?
C17 C12 C13 119.6(4) . . ?
C17 C12 P 121.1(3) . . ?
C13 C12 P 119.3(3) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.5(4) . . ?
C23 C18 P 118.6(3) . . ?
C19 C18 P 121.9(3) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.9(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
F5 Sb F4 90.7(2) . . ?
F5 Sb F2 90.60(18) . . ?
F4 Sb F2 177.89(18) . . ?
F5 Sb F6 92.7(2) . . ?
F4 Sb F6 91.11(17) . . ?
F2 Sb F6 90.47(15) . . ?
F5 Sb F3 178.5(2) . . ?
F4 Sb F3 89.9(2) . . ?
F2 Sb F3 88.73(17) . . ?
F6 Sb F3 88.66(19) . . ?
F5 Sb F1 90.12(19) . . ?
F4 Sb F1 88.12(16) . . ?
F2 Sb F1 90.23(14) . . ?
F6 Sb F1 177.05(18) . . ?
F3 Sb F1 88.49(17) . . ?
O1S C1S C3S 121.2(5) . . ?
O1S C1S C2S 121.0(5) . . ?
C3S C1S C2S 117.8(5) . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.120


#===END

