# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_tf93
_database_code_depnum_ccdc_archive 'CCDC 1029509'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 Fe N O P'
_chemical_formula_sum            'C25 H24 Fe N O P'
_chemical_formula_weight         441.27

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_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                   9.5479(2)
_cell_length_b                   14.2146(3)
_cell_length_c                   15.2152(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4780(10)
_cell_angle_gamma                90.00
_cell_volume                     2058.70(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7161
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_T_max  0.8860

_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            19138
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4734
_reflns_number_gt                3958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0296P)²+1.1095P] 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         4734
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.33725(2) 0.637048(16) 0.232774(15) 0.01614(7) Uani 1 1 d . . .
P P 0.59832(4) 0.57744(3) 0.38891(3) 0.01728(10) Uani 1 1 d . . .
O O 0.03609(12) 0.52699(8) 0.13013(8) 0.0252(3) Uani 1 1 d . . .
N N -0.07224(14) 0.66538(10) 0.09945(9) 0.0198(3) Uani 1 1 d . . .
C1 C 0.12622(16) 0.66057(12) 0.20971(11) 0.0176(3) Uani 1 1 d . . .
C2 C 0.20234(17) 0.74623(12) 0.20145(12) 0.0214(4) Uani 1 1 d . . .
H2 H 0.2010 0.7846 0.1503 0.026 Uiso 1 1 calc R . .
C3 C 0.28065(17) 0.76421(12) 0.28328(12) 0.0236(4) Uani 1 1 d . . .
H3 H 0.3405 0.8166 0.2963 0.028 Uiso 1 1 calc R . .
C4 C 0.25342(17) 0.68990(13) 0.34189(11) 0.0225(4) Uani 1 1 d . . .
H4 H 0.2917 0.6842 0.4012 0.027 Uiso 1 1 calc R . .
C5 C 0.15908(16) 0.62529(12) 0.29686(11) 0.0191(3) Uani 1 1 d . . .
H5 H 0.1242 0.5688 0.3205 0.023 Uiso 1 1 calc R . .
C6 C 0.52483(16) 0.57618(11) 0.27492(11) 0.0178(3) Uani 1 1 d . . .
C7 C 0.42633(17) 0.50717(12) 0.23942(12) 0.0235(4) Uani 1 1 d . . .
H7 H 0.3930 0.4546 0.2702 0.028 Uiso 1 1 calc R . .
C8 C 0.38721(18) 0.53109(14) 0.15018(12) 0.0281(4) Uani 1 1 d . . .
H8 H 0.3236 0.4970 0.1110 0.034 Uiso 1 1 calc R . .
C9 C 0.45917(18) 0.61443(14) 0.12970(12) 0.0255(4) Uani 1 1 d . . .
H9 H 0.4518 0.6462 0.0746 0.031 Uiso 1 1 calc R . .
C10 C 0.54453(16) 0.64224(12) 0.20619(11) 0.0200(3) Uani 1 1 d . . .
H10 H 0.6044 0.6957 0.2108 0.024 Uiso 1 1 calc R . .
C11 C 0.02763(16) 0.61171(12) 0.14335(11) 0.0178(3) Uani 1 1 d . . .
C12 C 0.74545(16) 0.49536(11) 0.38383(11) 0.0173(3) Uani 1 1 d . . .
C13 C 0.80269(17) 0.45819(12) 0.46345(11) 0.0210(4) Uani 1 1 d . . .
H13 H 0.7631 0.4743 0.5168 0.025 Uiso 1 1 calc R . .
C14 C 0.91755(18) 0.39751(13) 0.46535(12) 0.0261(4) Uani 1 1 d . . .
H14 H 0.9567 0.3731 0.5200 0.031 Uiso 1 1 calc R . .
C15 C 0.97417(18) 0.37304(12) 0.38814(13) 0.0276(4) Uani 1 1 d . . .
H15 H 1.0526 0.3318 0.3895 0.033 Uiso 1 1 calc R . .
C16 C 0.91694(19) 0.40841(13) 0.30823(13) 0.0278(4) Uani 1 1 d . . .
H16 H 0.9558 0.3910 0.2550 0.033 Uiso 1 1 calc R . .
C17 C 0.80320(18) 0.46902(12) 0.30601(11) 0.0232(4) Uani 1 1 d . . .
H17 H 0.7642 0.4928 0.2511 0.028 Uiso 1 1 calc R . .
C18 C 0.69211(16) 0.69072(11) 0.39219(10) 0.0166(3) Uani 1 1 d . . .
C19 C 0.62673(18) 0.76743(12) 0.42858(11) 0.0230(4) Uani 1 1 d . . .
H19 H 0.5370 0.7593 0.4505 0.028 Uiso 1 1 calc R . .
C20 C 0.68969(19) 0.85533(13) 0.43349(12) 0.0273(4) Uani 1 1 d . . .
H20 H 0.6427 0.9071 0.4575 0.033 Uiso 1 1 calc R . .
C21 C 0.82151(19) 0.86727(12) 0.40317(11) 0.0239(4) Uani 1 1 d . . .
H21 H 0.8655 0.9273 0.4068 0.029 Uiso 1 1 calc R . .
C22 C 0.88891(18) 0.79230(13) 0.36785(11) 0.0232(4) Uani 1 1 d . . .
H22 H 0.9797 0.8005 0.3475 0.028 Uiso 1 1 calc R . .
C23 C 0.82441(17) 0.70452(12) 0.36191(11) 0.0222(4) Uani 1 1 d . . .
H23 H 0.8713 0.6533 0.3369 0.027 Uiso 1 1 calc R . .
C24 C -0.16769(18) 0.61963(13) 0.03302(12) 0.0253(4) Uani 1 1 d . . .
H24A H -0.1149 0.5753 -0.0011 0.038 Uiso 1 1 calc R . .
H24B H -0.2119 0.6673 -0.0066 0.038 Uiso 1 1 calc R . .
H24C H -0.2404 0.5856 0.0621 0.038 Uiso 1 1 calc R . .
C25 C -0.10530(18) 0.76257(13) 0.12103(12) 0.0259(4) Uani 1 1 d . . .
H25A H -0.0615 0.7781 0.1796 0.039 Uiso 1 1 calc R . .
H25B H -0.2074 0.7700 0.1207 0.039 Uiso 1 1 calc R . .
H25C H -0.0692 0.8048 0.0772 0.039 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 2.0319(17) . ?
Fe C5 2.0327(16) . ?
Fe C4 2.0418(17) . ?
Fe C8 2.0418(18) . ?
Fe C1 2.0456(15) . ?
Fe C6 2.0465(15) . ?
Fe C2 2.0491(16) . ?
Fe C9 2.0502(18) . ?
Fe C10 2.0520(16) . ?
Fe C3 2.0530(17) . ?
P C6 1.8195(16) . ?
P C12 1.8323(16) . ?
P C18 1.8413(17) . ?
O C11 1.225(2) . ?
N C11 1.356(2) . ?
N C24 1.460(2) . ?
N C25 1.460(2) . ?
C1 C2 1.429(2) . ?
C1 C5 1.430(2) . ?
C1 C11 1.496(2) . ?
C2 C3 1.424(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 C10 1.429(2) . ?
C6 C7 1.435(2) . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.394(2) . ?
C12 C17 1.396(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.392(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe C5 105.32(7) . . ?
C7 Fe C4 118.88(7) . . ?
C5 Fe C4 40.91(7) . . ?
C7 Fe C8 40.83(7) . . ?
C5 Fe C8 118.62(7) . . ?
C4 Fe C8 153.78(8) . . ?
C7 Fe C1 124.05(7) . . ?
C5 Fe C1 41.04(6) . . ?
C4 Fe C1 68.65(7) . . ?
C8 Fe C1 106.82(7) . . ?
C7 Fe C6 41.20(6) . . ?
C5 Fe C6 124.03(7) . . ?
C4 Fe C6 106.85(7) . . ?
C8 Fe C6 68.91(7) . . ?
C1 Fe C6 161.64(7) . . ?
C7 Fe C2 162.33(7) . . ?
C5 Fe C2 68.86(7) . . ?
C4 Fe C2 68.36(7) . . ?
C8 Fe C2 126.04(7) . . ?
C1 Fe C2 40.84(6) . . ?
C6 Fe C2 155.77(7) . . ?
C7 Fe C9 68.60(8) . . ?
C5 Fe C9 154.23(7) . . ?
C4 Fe C9 164.10(7) . . ?
C8 Fe C9 40.50(8) . . ?
C1 Fe C9 120.32(7) . . ?
C6 Fe C9 68.79(7) . . ?
C2 Fe C9 108.97(7) . . ?
C7 Fe C10 68.66(7) . . ?
C5 Fe C10 162.49(7) . . ?
C4 Fe C10 126.33(7) . . ?
C8 Fe C10 68.28(7) . . ?
C1 Fe C10 155.86(7) . . ?
C6 Fe C10 40.80(7) . . ?
C2 Fe C10 121.69(7) . . ?
C9 Fe C10 40.62(6) . . ?
C7 Fe C3 154.52(7) . . ?
C5 Fe C3 68.79(7) . . ?
C4 Fe C3 40.56(7) . . ?
C8 Fe C3 163.91(8) . . ?
C1 Fe C3 68.64(7) . . ?
C6 Fe C3 120.30(7) . . ?
C2 Fe C3 40.64(7) . . ?
C9 Fe C3 127.31(8) . . ?
C10 Fe C3 109.16(7) . . ?
C6 P C12 101.15(7) . . ?
C6 P C18 100.66(7) . . ?
C12 P C18 100.67(7) . . ?
C11 N C24 117.87(14) . . ?
C11 N C25 125.29(14) . . ?
C24 N C25 116.29(13) . . ?
C2 C1 C5 107.72(14) . . ?
C2 C1 C11 129.33(15) . . ?
C5 C1 C11 122.95(15) . . ?
C2 C1 Fe 69.71(9) . . ?
C5 C1 Fe 69.00(9) . . ?
C11 C1 Fe 126.81(12) . . ?
C3 C2 C1 108.18(15) . . ?
C3 C2 Fe 69.83(10) . . ?
C1 C2 Fe 69.45(9) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 126.4 . . ?
C4 C3 C2 107.83(15) . . ?
C4 C3 Fe 69.30(10) . . ?
C2 C3 Fe 69.54(10) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.52(15) . . ?
C3 C4 Fe 70.14(10) . . ?
C5 C4 Fe 69.20(9) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.74(15) . . ?
C4 C5 Fe 69.89(10) . . ?
C1 C5 Fe 69.97(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 125.6 . . ?
C10 C6 C7 107.08(14) . . ?
C10 C6 P 128.92(12) . . ?
C7 C6 P 123.93(13) . . ?
C10 C6 Fe 69.81(9) . . ?
C7 C6 Fe 68.86(9) . . ?
P C6 Fe 123.88(9) . . ?
C8 C7 C6 108.17(16) . . ?
C8 C7 Fe 69.96(10) . . ?
C6 C7 Fe 69.95(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.8 . . ?
C9 C8 C7 108.33(15) . . ?
C9 C8 Fe 70.07(10) . . ?
C7 C8 Fe 69.21(10) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 107.99(16) . . ?
C8 C9 Fe 69.43(10) . . ?
C10 C9 Fe 69.76(10) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 108.44(15) . . ?
C9 C10 Fe 69.62(10) . . ?
C6 C10 Fe 69.39(9) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.8 . . ?
O C11 N 121.69(15) . . ?
O C11 C1 121.41(14) . . ?
N C11 C1 116.90(15) . . ?
C13 C12 C17 118.79(15) . . ?
C13 C12 P 117.05(13) . . ?
C17 C12 P 124.16(13) . . ?
C12 C13 C14 120.48(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.99(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.16(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.08(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.48(16) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 117.89(15) . . ?
C23 C18 P 124.49(13) . . ?
C19 C18 P 117.61(12) . . ?
C20 C19 C18 121.42(16) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.62(17) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.03(16) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.13(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.90(16) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 H25A 109.5 . . ?
N C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_tf88
_database_code_depnum_ccdc_archive 'CCDC 1029510'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 Fe N P S'
_chemical_formula_sum            'C25 H24 Fe N P S'
_chemical_formula_weight         457.33

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'

_symmetry_cell_setting           monoclinic
_symmetry_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                   11.4811(3)
_cell_length_b                   24.8305(7)
_cell_length_c                   7.6806(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0660(10)
_cell_angle_gamma                90.00
_cell_volume                     2148.88(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.8499

_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            19732
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4923
_reflns_number_gt                4405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0345P)²+1.3433P] 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         4923
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 1.066601(19) 0.870668(8) 0.76360(3) 0.01493(7) Uani 1 1 d . . .
S S 1.34314(4) 0.82190(2) 0.46912(6) 0.03002(11) Uani 1 1 d . . .
P P 0.89413(4) 0.914807(16) 1.06107(5) 0.01776(9) Uani 1 1 d . . .
N N 1.39524(12) 0.83368(6) 0.81721(19) 0.0221(3) Uani 1 1 d . . .
C1 C 1.21816(14) 0.88164(6) 0.6654(2) 0.0174(3) Uani 1 1 d . . .
C2 C 1.11523(15) 0.88232(7) 0.5252(2) 0.0215(3) Uani 1 1 d . . .
H2 H 1.1001 0.8583 0.4271 0.026 Uiso 1 1 calc R . .
C3 C 1.04002(15) 0.92494(7) 0.5583(2) 0.0240(4) Uani 1 1 d . . .
H3 H 0.9658 0.9342 0.4867 0.029 Uiso 1 1 calc R . .
C4 C 1.09478(15) 0.95125(6) 0.7167(2) 0.0226(3) Uani 1 1 d . . .
H4 H 1.0637 0.9813 0.7690 0.027 Uiso 1 1 calc R . .
C5 C 1.20398(14) 0.92503(6) 0.7839(2) 0.0195(3) Uani 1 1 d . . .
H5 H 1.2584 0.9345 0.8889 0.023 Uiso 1 1 calc R . .
C6 C 0.95086(14) 0.86263(6) 0.9352(2) 0.0185(3) Uani 1 1 d . . .
C7 C 1.05995(15) 0.83463(7) 1.0013(2) 0.0224(3) Uani 1 1 d . . .
H7 H 1.1121 0.8413 1.1110 0.027 Uiso 1 1 calc R . .
C8 C 1.07610(17) 0.79512(7) 0.8735(3) 0.0289(4) Uani 1 1 d . . .
H8 H 1.1405 0.7706 0.8839 0.035 Uiso 1 1 calc R . .
C9 C 0.97957(17) 0.79873(7) 0.7283(3) 0.0291(4) Uani 1 1 d . . .
H9 H 0.9686 0.7774 0.6238 0.035 Uiso 1 1 calc R . .
C10 C 0.90171(15) 0.83997(7) 0.7659(2) 0.0230(3) Uani 1 1 d . . .
H10 H 0.8295 0.8506 0.6914 0.028 Uiso 1 1 calc R . .
C11 C 1.32068(14) 0.84532(6) 0.6665(2) 0.0192(3) Uani 1 1 d . . .
C12 C 0.80218(14) 0.87560(6) 1.1858(2) 0.0179(3) Uani 1 1 d . . .
C13 C 0.73226(15) 0.90358(7) 1.2867(2) 0.0236(3) Uani 1 1 d . . .
H13 H 0.7331 0.9418 1.2882 0.028 Uiso 1 1 calc R . .
C14 C 0.66188(15) 0.87575(8) 1.3845(2) 0.0263(4) Uani 1 1 d . . .
H14 H 0.6131 0.8951 1.4496 0.032 Uiso 1 1 calc R . .
C15 C 0.66239(15) 0.82006(8) 1.3878(2) 0.0256(4) Uani 1 1 d . . .
H15 H 0.6140 0.8012 1.4549 0.031 Uiso 1 1 calc R . .
C16 C 0.73355(16) 0.79191(7) 1.2931(2) 0.0256(4) Uani 1 1 d . . .
H16 H 0.7354 0.7537 1.2973 0.031 Uiso 1 1 calc R . .
C17 C 0.80261(15) 0.81956(7) 1.1916(2) 0.0226(3) Uani 1 1 d . . .
H17 H 0.8505 0.7999 1.1257 0.027 Uiso 1 1 calc R . .
C18 C 0.77835(14) 0.94940(6) 0.9015(2) 0.0187(3) Uani 1 1 d . . .
C19 C 0.80932(16) 0.99758(7) 0.8293(2) 0.0254(4) Uani 1 1 d . . .
H19 H 0.8898 1.0090 0.8527 0.031 Uiso 1 1 calc R . .
C20 C 0.72401(19) 1.02917(8) 0.7238(3) 0.0343(4) Uani 1 1 d . . .
H20 H 0.7464 1.0616 0.6735 0.041 Uiso 1 1 calc R . .
C21 C 0.60618(19) 1.01322(9) 0.6919(3) 0.0366(5) Uani 1 1 d . . .
H21 H 0.5473 1.0352 0.6224 0.044 Uiso 1 1 calc R . .
C22 C 0.57438(17) 0.96537(9) 0.7613(3) 0.0379(5) Uani 1 1 d . . .
H22 H 0.4937 0.9542 0.7378 0.045 Uiso 1 1 calc R . .
C23 C 0.65960(16) 0.93352(8) 0.8651(2) 0.0286(4) Uani 1 1 d . . .
H23 H 0.6370 0.9006 0.9120 0.034 Uiso 1 1 calc R . .
C24 C 1.37568(17) 0.84447(9) 0.9969(2) 0.0325(4) Uani 1 1 d . . .
H24A H 1.4278 0.8738 1.0495 0.049 Uiso 1 1 calc R . .
H24B H 1.3935 0.8120 1.0696 0.049 Uiso 1 1 calc R . .
H24C H 1.2927 0.8548 0.9917 0.049 Uiso 1 1 calc R . .
C25 C 1.50201(16) 0.80188(8) 0.8127(3) 0.0309(4) Uani 1 1 d . . .
H25A H 1.4793 0.7648 0.7782 0.046 Uiso 1 1 calc R . .
H25B H 1.5532 0.8020 0.9306 0.046 Uiso 1 1 calc R . .
H25C H 1.5449 0.8176 0.7264 0.046 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 C2 2.0349(15) . ?
Fe C9 2.0392(17) . ?
Fe C1 2.0432(15) . ?
Fe C10 2.0442(16) . ?
Fe C7 2.0478(16) . ?
Fe C8 2.0514(17) . ?
Fe C3 2.0518(16) . ?
Fe C6 2.0529(15) . ?
Fe C5 2.0590(16) . ?
Fe C4 2.0695(16) . ?
S C11 1.6888(16) . ?
P C6 1.8110(16) . ?
P C12 1.8352(16) . ?
P C18 1.8389(16) . ?
N C11 1.333(2) . ?
N C25 1.464(2) . ?
N C24 1.465(2) . ?
C1 C2 1.438(2) . ?
C1 C5 1.439(2) . ?
C1 C11 1.482(2) . ?
C2 C3 1.419(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.429(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.392(2) . ?
C12 C13 1.403(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C2 Fe C9 102.53(7) . . ?
C2 Fe C1 41.30(7) . . ?
C9 Fe C1 119.87(7) . . ?
C2 Fe C10 118.39(7) . . ?
C9 Fe C10 40.85(7) . . ?
C1 Fe C10 155.33(7) . . ?
C2 Fe C7 158.13(7) . . ?
C9 Fe C7 68.57(8) . . ?
C1 Fe C7 124.58(6) . . ?
C10 Fe C7 68.66(7) . . ?
C2 Fe C8 119.88(7) . . ?
C9 Fe C8 40.51(8) . . ?
C1 Fe C8 106.98(6) . . ?
C10 Fe C8 68.38(7) . . ?
C7 Fe C8 40.68(7) . . ?
C2 Fe C3 40.65(6) . . ?
C9 Fe C3 118.45(8) . . ?
C1 Fe C3 68.92(6) . . ?
C10 Fe C3 104.49(7) . . ?
C7 Fe C3 161.18(7) . . ?
C8 Fe C3 154.84(8) . . ?
C2 Fe C6 156.15(7) . . ?
C9 Fe C6 68.85(7) . . ?
C1 Fe C6 162.17(7) . . ?
C10 Fe C6 40.83(7) . . ?
C7 Fe C6 41.04(6) . . ?
C8 Fe C6 68.70(6) . . ?
C3 Fe C6 122.54(7) . . ?
C2 Fe C5 68.68(7) . . ?
C9 Fe C5 158.90(7) . . ?
C1 Fe C5 41.08(6) . . ?
C10 Fe C5 160.23(7) . . ?
C7 Fe C5 112.22(7) . . ?
C8 Fe C5 126.08(7) . . ?
C3 Fe C5 68.06(7) . . ?
C6 Fe C5 126.59(6) . . ?
C2 Fe C4 68.09(7) . . ?
C9 Fe C4 155.89(8) . . ?
C1 Fe C4 68.54(6) . . ?
C10 Fe C4 122.55(7) . . ?
C7 Fe C4 127.70(7) . . ?
C8 Fe C4 163.34(8) . . ?
C3 Fe C4 40.22(7) . . ?
C6 Fe C4 110.35(6) . . ?
C5 Fe C4 40.20(7) . . ?
C6 P C12 101.60(7) . . ?
C6 P C18 105.44(7) . . ?
C12 P C18 100.43(7) . . ?
C11 N C25 119.84(14) . . ?
C11 N C24 126.13(14) . . ?
C25 N C24 113.66(14) . . ?
C2 C1 C5 106.75(14) . . ?
C2 C1 C11 123.30(14) . . ?
C5 C1 C11 129.66(15) . . ?
C2 C1 Fe 69.04(9) . . ?
C5 C1 Fe 70.05(8) . . ?
C11 C1 Fe 130.45(11) . . ?
C3 C2 C1 108.37(15) . . ?
C3 C2 Fe 70.32(9) . . ?
C1 C2 Fe 69.66(8) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 108.23(15) . . ?
C4 C3 Fe 70.56(9) . . ?
C2 C3 Fe 69.04(9) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 108.42(14) . . ?
C3 C4 Fe 69.22(9) . . ?
C5 C4 Fe 69.50(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.1 . . ?
C4 C5 C1 108.23(15) . . ?
C4 C5 Fe 70.29(9) . . ?
C1 C5 Fe 68.87(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.5 . . ?
C10 C6 C7 107.22(14) . . ?
C10 C6 P 130.36(13) . . ?
C7 C6 P 122.39(13) . . ?
C10 C6 Fe 69.25(9) . . ?
C7 C6 Fe 69.29(8) . . ?
P C6 Fe 128.07(8) . . ?
C8 C7 C6 108.02(16) . . ?
C8 C7 Fe 69.80(9) . . ?
C6 C7 Fe 69.67(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 108.26(15) . . ?
C9 C8 Fe 69.28(10) . . ?
C7 C8 Fe 69.52(9) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.9 . . ?
C8 C9 C10 108.20(16) . . ?
C8 C9 Fe 70.21(10) . . ?
C10 C9 Fe 69.76(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 125.7 . . ?
C9 C10 C6 108.29(16) . . ?
C9 C10 Fe 69.39(9) . . ?
C6 C10 Fe 69.91(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.4 . . ?
N C11 C1 120.92(14) . . ?
N C11 S 121.45(12) . . ?
C1 C11 S 117.56(12) . . ?
C17 C12 C13 118.45(14) . . ?
C17 C12 P 123.24(12) . . ?
C13 C12 P 118.24(12) . . ?
C14 C13 C12 120.44(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.45(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.77(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.11(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.74(15) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C23 118.51(16) . . ?
C19 C18 P 117.34(13) . . ?
C23 C18 P 123.72(12) . . ?
C20 C19 C18 120.81(17) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.82(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.98(18) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.26(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.60(17) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 H25A 109.5 . . ?
N C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.054

# start Validation Reply Form
_vrf_PLAT094_tf88                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.33 Report
RESPONSE: The most intense electron density peak can be attributed
to lone pair at the phosphorus atom.
;
####################################################################### 
# 
# 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_tfii
_database_code_depnum_ccdc_archive 'CCDC 1029511'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 Fe N O P S'
_chemical_formula_sum            'C25 H24 Fe N O P S'
_chemical_formula_weight         473.33

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.5443(2)
_cell_length_b                   10.0465(3)
_cell_length_c                   13.2078(3)
_cell_angle_alpha                87.1650(10)
_cell_angle_beta                 89.7850(10)
_cell_angle_gamma                71.8190(10)
_cell_volume                     1075.76(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8855
_cell_measurement_theta_min      2.5092
_cell_measurement_theta_max      27.5266

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.782

_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            13660
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4897
_reflns_number_gt                4452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0311P)²+0.5740P] 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         4897
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.46593(3) 0.86113(2) 0.752669(15) 0.01709(7) Uani 1 1 d . . .
S S 0.02344(5) 0.86173(5) 0.72774(3) 0.02874(10) Uani 1 1 d . . .
P P 0.66005(4) 0.50725(4) 0.75940(3) 0.01546(8) Uani 1 1 d . . .
O O 0.75258(14) 0.51325(12) 0.66021(8) 0.0254(2) Uani 1 1 d . . .
N N 0.12537(17) 0.79480(14) 0.54251(10) 0.0251(3) Uani 1 1 d . . .
C1 C 0.29576(19) 0.89767(15) 0.63691(11) 0.0194(3) Uani 1 1 d . . .
C2 C 0.4604(2) 0.83674(17) 0.60092(11) 0.0239(3) Uani 1 1 d . . .
H2 H 0.5006 0.7506 0.5683 0.029 Uiso 1 1 calc R . .
C3 C 0.5525(2) 0.92761(18) 0.62264(13) 0.0296(4) Uani 1 1 d . . .
H3 H 0.6651 0.9128 0.6069 0.036 Uiso 1 1 calc R . .
C4 C 0.4479(2) 1.04446(17) 0.67193(13) 0.0283(4) Uani 1 1 d . . .
H4 H 0.4780 1.1217 0.6942 0.034 Uiso 1 1 calc R . .
C5 C 0.2907(2) 1.02566(16) 0.68205(12) 0.0221(3) Uani 1 1 d . . .
H5 H 0.1978 1.0875 0.7134 0.027 Uiso 1 1 calc R . .
C6 C 0.58165(18) 0.66953(15) 0.82018(11) 0.0176(3) Uani 1 1 d . . .
C7 C 0.6728(2) 0.76534(16) 0.83627(12) 0.0235(3) Uani 1 1 d . . .
H7 H 0.7826 0.7542 0.8157 0.028 Uiso 1 1 calc R . .
C8 C 0.5687(2) 0.87996(18) 0.88863(13) 0.0297(4) Uani 1 1 d . . .
H8 H 0.5975 0.9586 0.9093 0.036 Uiso 1 1 calc R . .
C9 C 0.4150(2) 0.85694(18) 0.90459(12) 0.0264(3) Uani 1 1 d . . .
H9 H 0.3231 0.9175 0.9376 0.032 Uiso 1 1 calc R . .
C10 C 0.42166(19) 0.72788(16) 0.86285(11) 0.0197(3) Uani 1 1 d . . .
H10 H 0.3351 0.6871 0.8631 0.024 Uiso 1 1 calc R . .
C11 C 0.15141(19) 0.84689(15) 0.62984(11) 0.0199(3) Uani 1 1 d . . .
C12 C 0.78791(18) 0.38800(15) 0.85539(11) 0.0172(3) Uani 1 1 d . . .
C13 C 0.82221(19) 0.43197(16) 0.94897(11) 0.0194(3) Uani 1 1 d . . .
H13 H 0.7723 0.5267 0.9657 0.023 Uiso 1 1 calc R . .
C14 C 0.92867(19) 0.33837(17) 1.01777(11) 0.0218(3) Uani 1 1 d . . .
H14 H 0.9509 0.3690 1.0815 0.026 Uiso 1 1 calc R . .
C15 C 1.00243(19) 0.20051(17) 0.99376(12) 0.0228(3) Uani 1 1 d . . .
H15 H 1.0763 0.1370 1.0407 0.027 Uiso 1 1 calc R . .
C16 C 0.9688(2) 0.15489(16) 0.90144(12) 0.0252(3) Uani 1 1 d . . .
H16 H 1.0189 0.0600 0.8852 0.030 Uiso 1 1 calc R . .
C17 C 0.8618(2) 0.24799(16) 0.83283(12) 0.0236(3) Uani 1 1 d . . .
H17 H 0.8384 0.2163 0.7698 0.028 Uiso 1 1 calc R . .
C18 C 0.48156(18) 0.45005(15) 0.74258(11) 0.0194(3) Uani 1 1 d . . .
C19 C 0.4066(2) 0.39996(19) 0.82227(13) 0.0294(4) Uani 1 1 d . . .
H19 H 0.4551 0.3849 0.8881 0.035 Uiso 1 1 calc R . .
C20 C 0.2586(2) 0.3716(2) 0.80517(16) 0.0389(5) Uani 1 1 d . . .
H20 H 0.2054 0.3390 0.8599 0.047 Uiso 1 1 calc R . .
C21 C 0.1898(2) 0.39084(19) 0.70905(17) 0.0379(5) Uani 1 1 d . . .
H21 H 0.0881 0.3736 0.6982 0.046 Uiso 1 1 calc R . .
C22 C 0.2677(2) 0.43482(18) 0.62875(16) 0.0347(4) Uani 1 1 d . . .
H22 H 0.2227 0.4437 0.5622 0.042 Uiso 1 1 calc R . .
C23 C 0.4119(2) 0.46609(17) 0.64537(13) 0.0259(3) Uani 1 1 d . . .
H23 H 0.4641 0.4988 0.5902 0.031 Uiso 1 1 calc R . .
C24 C 0.2056(3) 0.8129(2) 0.44666(12) 0.0368(4) Uani 1 1 d . . .
H24A H 0.2831 0.8651 0.4577 0.055 Uiso 1 1 calc R . .
H24B H 0.1220 0.8648 0.3964 0.055 Uiso 1 1 calc R . .
H24C H 0.2654 0.7206 0.4218 0.055 Uiso 1 1 calc R . .
C25 C -0.0103(2) 0.7373(2) 0.52990(15) 0.0358(4) Uani 1 1 d . . .
H25A H -0.0337 0.6973 0.5952 0.054 Uiso 1 1 calc R . .
H25B H 0.0204 0.6639 0.4807 0.054 Uiso 1 1 calc R . .
H25C H -0.1086 0.8122 0.5053 0.054 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 2.0292(16) . ?
Fe C6 2.0316(15) . ?
Fe C3 2.0318(16) . ?
Fe C2 2.0337(15) . ?
Fe C5 2.0390(15) . ?
Fe C10 2.0426(15) . ?
Fe C8 2.0445(16) . ?
Fe C4 2.0453(16) . ?
Fe C9 2.0529(16) . ?
Fe C1 2.0529(15) . ?
S C11 1.6723(16) . ?
P O 1.5360(12) . ?
P C6 1.7875(15) . ?
P C18 1.8076(15) . ?
P C12 1.8109(15) . ?
N C11 1.3371(19) . ?
N C25 1.461(2) . ?
N C24 1.468(2) . ?
C1 C5 1.432(2) . ?
C1 C2 1.438(2) . ?
C1 C11 1.479(2) . ?
C2 C3 1.418(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.395(2) . ?
C12 C17 1.397(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.402(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe C6 41.47(6) . . ?
C7 Fe C3 103.69(7) . . ?
C6 Fe C3 121.14(7) . . ?
C7 Fe C2 120.80(7) . . ?
C6 Fe C2 107.42(6) . . ?
C3 Fe C2 40.82(7) . . ?
C7 Fe C5 156.13(6) . . ?
C6 Fe C5 161.64(6) . . ?
C3 Fe C5 68.72(7) . . ?
C2 Fe C5 69.03(6) . . ?
C7 Fe C10 69.26(6) . . ?
C6 Fe C10 41.22(6) . . ?
C3 Fe C10 159.72(7) . . ?
C2 Fe C10 125.37(6) . . ?
C5 Fe C10 125.18(6) . . ?
C7 Fe C8 40.95(6) . . ?
C6 Fe C8 69.08(6) . . ?
C3 Fe C8 119.40(8) . . ?
C2 Fe C8 156.19(7) . . ?
C5 Fe C8 121.65(7) . . ?
C10 Fe C8 68.42(7) . . ?
C7 Fe C4 119.06(7) . . ?
C6 Fe C4 156.46(7) . . ?
C3 Fe C4 40.77(7) . . ?
C2 Fe C4 68.72(7) . . ?
C5 Fe C4 40.66(7) . . ?
C10 Fe C4 159.33(7) . . ?
C8 Fe C4 104.64(7) . . ?
C7 Fe C9 68.78(7) . . ?
C6 Fe C9 68.90(6) . . ?
C3 Fe C9 156.28(7) . . ?
C2 Fe C9 162.16(7) . . ?
C5 Fe C9 108.64(6) . . ?
C10 Fe C9 40.53(6) . . ?
C8 Fe C9 40.44(7) . . ?
C4 Fe C9 121.81(7) . . ?
C7 Fe C1 159.26(6) . . ?
C6 Fe C1 124.63(6) . . ?
C3 Fe C1 68.91(7) . . ?
C2 Fe C1 41.19(6) . . ?
C5 Fe C1 40.98(6) . . ?
C10 Fe C1 110.68(6) . . ?
C8 Fe C1 159.61(7) . . ?
C4 Fe C1 68.70(7) . . ?
C9 Fe C1 125.54(6) . . ?
O P C6 115.71(7) . . ?
O P C18 112.81(7) . . ?
C6 P C18 104.23(7) . . ?
O P C12 112.50(6) . . ?
C6 P C12 104.42(7) . . ?
C18 P C12 106.26(7) . . ?
C11 N C25 121.62(15) . . ?
C11 N C24 124.39(15) . . ?
C25 N C24 113.02(14) . . ?
C5 C1 C2 107.05(14) . . ?
C5 C1 C11 123.52(14) . . ?
C2 C1 C11 129.42(14) . . ?
C5 C1 Fe 68.99(9) . . ?
C2 C1 Fe 68.69(9) . . ?
C11 C1 Fe 128.33(10) . . ?
C3 C2 C1 108.07(14) . . ?
C3 C2 Fe 69.52(9) . . ?
C1 C2 Fe 70.12(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.0 . . ?
C2 C3 C4 108.42(15) . . ?
C2 C3 Fe 69.66(9) . . ?
C4 C3 Fe 70.12(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.0 . . ?
C5 C4 C3 108.04(15) . . ?
C5 C4 Fe 69.43(9) . . ?
C3 C4 Fe 69.11(9) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe C4 H4 127.1 . . ?
C4 C5 C1 108.41(14) . . ?
C4 C5 Fe 69.91(9) . . ?
C1 C5 Fe 70.03(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 107.36(13) . . ?
C10 C6 P 127.74(11) . . ?
C7 C6 P 124.90(12) . . ?
C10 C6 Fe 69.80(8) . . ?
C7 C6 Fe 69.18(9) . . ?
P C6 Fe 126.96(8) . . ?
C8 C7 C6 107.65(14) . . ?
C8 C7 Fe 70.10(9) . . ?
C6 C7 Fe 69.35(8) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.50(14) . . ?
C9 C8 Fe 70.10(9) . . ?
C7 C8 Fe 68.95(9) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 108.31(14) . . ?
C8 C9 Fe 69.46(10) . . ?
C10 C9 Fe 69.35(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.18(14) . . ?
C9 C10 Fe 70.12(9) . . ?
C6 C10 Fe 68.98(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.6 . . ?
N C11 C1 117.81(14) . . ?
N C11 S 122.34(13) . . ?
C1 C11 S 119.80(11) . . ?
C13 C12 C17 118.71(13) . . ?
C13 C12 P 122.57(11) . . ?
C17 C12 P 118.64(11) . . ?
C14 C13 C12 120.46(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.12(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.15(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.83(15) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 120.72(14) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 119.38(15) . . ?
C19 C18 P 122.85(12) . . ?
C23 C18 P 117.65(12) . . ?
C18 C19 C20 119.59(17) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.17(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.40(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.75(17) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.61(17) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 H25A 109.5 . . ?
N C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.051

# start Validation Reply Form
_vrf_PLAT230_tfii                
;
PROBLEM: Hirshfeld Test Diff for    P --  O  ...  29.3 su    
RESPONSE: The vibrations of the terminal oxygen can be expected
to differ markedly from those of the phosphorus atom whose 
position is fixed by bonds to its carbon substituents.
;
####################################################################### 
# 
# 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_tf13
_database_code_depnum_ccdc_archive 'CCDC 1029512'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Fe N O P'
_chemical_formula_sum            'C24 H22 Fe N O P'
_chemical_formula_weight         427.25

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            '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                   9.0313(3)
_cell_length_b                   25.3683(8)
_cell_length_c                   9.3612(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6780(10)
_cell_angle_gamma                90.00
_cell_volume                     2019.48(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5834
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.899

_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            13825
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4634
_reflns_number_gt                3967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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+0.6094P] 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         4634
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.48899(2) 0.363643(8) 0.87207(3) 0.01585(7) Uani 1 1 d . . .
P P 0.33410(5) 0.366303(15) 0.48905(5) 0.01748(10) Uani 1 1 d . . .
O O 0.21739(15) 0.28606(5) 1.02988(14) 0.0263(3) Uani 1 1 d . . .
N N 0.17451(16) 0.25866(5) 0.79070(16) 0.0213(3) Uani 1 1 d . . .
H1N H 0.2086 0.2519 0.7159 0.026 Uiso 1 1 d R . .
C1 C 0.42966(19) 0.29248(6) 0.93644(18) 0.0181(3) Uani 1 1 d . . .
C2 C 0.5346(2) 0.31950(6) 1.06507(19) 0.0219(3) Uani 1 1 d . . .
H2 H 0.5133 0.3291 1.1543 0.026 Uiso 1 1 calc R . .
C3 C 0.6762(2) 0.32931(7) 1.0356(2) 0.0258(4) Uani 1 1 d . . .
H3 H 0.7662 0.3469 1.1017 0.031 Uiso 1 1 calc R . .
C4 C 0.66073(19) 0.30843(6) 0.8905(2) 0.0244(4) Uani 1 1 d . . .
H4 H 0.7388 0.3094 0.8434 0.029 Uiso 1 1 calc R . .
C5 C 0.50824(19) 0.28577(6) 0.82772(19) 0.0197(3) Uani 1 1 d . . .
H5 H 0.4663 0.2692 0.7314 0.024 Uiso 1 1 calc R . .
C6 C 0.38119(18) 0.40080(6) 0.66957(18) 0.0181(3) Uani 1 1 d . . .
C7 C 0.28353(19) 0.40049(6) 0.76231(19) 0.0217(3) Uani 1 1 d . . .
H7 H 0.1820 0.3851 0.7359 0.026 Uiso 1 1 calc R . .
C8 C 0.3636(2) 0.42707(6) 0.9006(2) 0.0257(4) Uani 1 1 d . . .
H8 H 0.3249 0.4326 0.9821 0.031 Uiso 1 1 calc R . .
C9 C 0.5119(2) 0.44379(6) 0.8952(2) 0.0260(4) Uani 1 1 d . . .
H9 H 0.5901 0.4623 0.9729 0.031 Uiso 1 1 calc R . .
C10 C 0.5230(2) 0.42799(6) 0.7533(2) 0.0220(3) Uani 1 1 d . . .
H10 H 0.6097 0.4344 0.7197 0.026 Uiso 1 1 calc R . .
C11 C 0.26594(19) 0.27858(6) 0.92217(19) 0.0190(3) Uani 1 1 d . . .
C12 C 0.19940(18) 0.41257(6) 0.35733(19) 0.0190(3) Uani 1 1 d . . .
C13 C 0.1259(2) 0.39542(7) 0.2081(2) 0.0242(4) Uani 1 1 d . . .
H13 H 0.1542 0.3625 0.1764 0.029 Uiso 1 1 calc R . .
C14 C 0.0121(2) 0.42639(8) 0.1065(2) 0.0325(4) Uani 1 1 d . . .
H14 H -0.0376 0.4146 0.0052 0.039 Uiso 1 1 calc R . .
C15 C -0.0296(2) 0.47457(8) 0.1523(2) 0.0348(5) Uani 1 1 d . . .
H15 H -0.1091 0.4954 0.0828 0.042 Uiso 1 1 calc R . .
C16 C 0.0437(2) 0.49228(8) 0.2978(2) 0.0329(4) Uani 1 1 d . . .
H16 H 0.0161 0.5255 0.3283 0.039 Uiso 1 1 calc R . .
C17 C 0.1586(2) 0.46144(7) 0.4005(2) 0.0268(4) Uani 1 1 d . . .
H17 H 0.2095 0.4739 0.5008 0.032 Uiso 1 1 calc R . .
C18 C 0.51660(18) 0.37755(6) 0.44752(19) 0.0185(3) Uani 1 1 d . . .
C19 C 0.6334(2) 0.33876(7) 0.4952(2) 0.0236(3) Uani 1 1 d . . .
H19 H 0.6150 0.3077 0.5435 0.028 Uiso 1 1 calc R . .
C20 C 0.7762(2) 0.34570(8) 0.4716(2) 0.0315(4) Uani 1 1 d . . .
H20 H 0.8563 0.3198 0.5065 0.038 Uiso 1 1 calc R . .
C21 C 0.8020(2) 0.39022(8) 0.3974(2) 0.0320(4) Uani 1 1 d . . .
H21 H 0.8996 0.3948 0.3813 0.038 Uiso 1 1 calc R . .
C22 C 0.6853(2) 0.42801(7) 0.3469(2) 0.0291(4) Uani 1 1 d . . .
H22 H 0.7021 0.4581 0.2940 0.035 Uiso 1 1 calc R . .
C23 C 0.5440(2) 0.42209(6) 0.3729(2) 0.0231(3) Uani 1 1 d . . .
H23 H 0.4654 0.4485 0.3398 0.028 Uiso 1 1 calc R . .
C24 C 0.0159(2) 0.24082(8) 0.7707(2) 0.0307(4) Uani 1 1 d . . .
H24A H 0.0205 0.2106 0.8373 0.046 Uiso 1 1 calc R . .
H24B H -0.0363 0.2303 0.6649 0.046 Uiso 1 1 calc R . .
H24C H -0.0433 0.2695 0.7964 0.046 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 2.0220(16) . ?
Fe C1 2.0313(15) . ?
Fe C8 2.0365(16) . ?
Fe C5 2.0380(15) . ?
Fe C2 2.0461(16) . ?
Fe C6 2.0462(16) . ?
Fe C9 2.0478(16) . ?
Fe C4 2.0535(16) . ?
Fe C3 2.0538(17) . ?
Fe C10 2.0557(16) . ?
P C6 1.8216(17) . ?
P C12 1.8352(16) . ?
P C18 1.8386(16) . ?
O C11 1.2420(19) . ?
N C11 1.330(2) . ?
N C24 1.453(2) . ?
N H1N 0.8717 . ?
C1 C2 1.432(2) . ?
C1 C5 1.433(2) . ?
C1 C11 1.482(2) . ?
C2 C3 1.418(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(2) . ?
C6 C10 1.433(2) . ?
C7 C8 1.423(2) . ?
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 C17 1.391(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.394(2) . ?
C18 C19 1.401(2) . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe C1 105.84(7) . . ?
C7 Fe C8 41.04(7) . . ?
C1 Fe C8 116.69(7) . . ?
C7 Fe C5 118.11(7) . . ?
C1 Fe C5 41.25(6) . . ?
C8 Fe C5 151.87(7) . . ?
C7 Fe C2 125.40(7) . . ?
C1 Fe C2 41.11(6) . . ?
C8 Fe C2 105.78(7) . . ?
C5 Fe C2 69.13(7) . . ?
C7 Fe C6 41.18(6) . . ?
C1 Fe C6 126.40(6) . . ?
C8 Fe C6 69.24(7) . . ?
C5 Fe C6 107.72(6) . . ?
C2 Fe C6 164.09(7) . . ?
C7 Fe C9 68.75(7) . . ?
C1 Fe C9 151.45(7) . . ?
C8 Fe C9 40.77(7) . . ?
C5 Fe C9 166.25(7) . . ?
C2 Fe C9 117.84(7) . . ?
C6 Fe C9 68.91(7) . . ?
C7 Fe C4 153.63(7) . . ?
C1 Fe C4 68.66(7) . . ?
C8 Fe C4 164.92(7) . . ?
C5 Fe C4 40.73(7) . . ?
C2 Fe C4 68.32(7) . . ?
C6 Fe C4 120.16(7) . . ?
C9 Fe C4 128.43(7) . . ?
C7 Fe C3 163.57(7) . . ?
C1 Fe C3 68.60(7) . . ?
C8 Fe C3 126.29(7) . . ?
C5 Fe C3 68.62(7) . . ?
C2 Fe C3 40.47(7) . . ?
C6 Fe C3 154.34(7) . . ?
C9 Fe C3 108.28(7) . . ?
C4 Fe C3 40.45(7) . . ?
C7 Fe C10 68.71(7) . . ?
C1 Fe C10 165.59(7) . . ?
C8 Fe C10 68.59(7) . . ?
C5 Fe C10 128.38(7) . . ?
C2 Fe C10 152.86(7) . . ?
C6 Fe C10 40.91(6) . . ?
C9 Fe C10 40.58(7) . . ?
C4 Fe C10 109.92(7) . . ?
C3 Fe C10 120.29(7) . . ?
C6 P C12 102.17(7) . . ?
C6 P C18 100.12(7) . . ?
C12 P C18 101.38(7) . . ?
C11 N C24 121.05(14) . . ?
C11 N H1N 122.7 . . ?
C24 N H1N 115.8 . . ?
C2 C1 C5 107.94(14) . . ?
C2 C1 C11 123.22(14) . . ?
C5 C1 C11 128.70(15) . . ?
C2 C1 Fe 70.00(9) . . ?
C5 C1 Fe 69.63(9) . . ?
C11 C1 Fe 122.66(10) . . ?
C3 C2 C1 107.79(15) . . ?
C3 C2 Fe 70.06(10) . . ?
C1 C2 Fe 68.89(9) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.5 . . ?
C2 C3 C4 108.41(15) . . ?
C2 C3 Fe 69.48(9) . . ?
C4 C3 Fe 69.76(10) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.39(15) . . ?
C3 C4 Fe 69.78(9) . . ?
C5 C4 Fe 69.05(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.47(15) . . ?
C4 C5 Fe 70.22(9) . . ?
C1 C5 Fe 69.12(8) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 106.92(14) . . ?
C7 C6 P 124.13(12) . . ?
C10 C6 P 128.66(12) . . ?
C7 C6 Fe 68.50(9) . . ?
C10 C6 Fe 69.90(9) . . ?
P C6 Fe 121.85(8) . . ?
C8 C7 C6 108.76(15) . . ?
C8 C7 Fe 70.03(9) . . ?
C6 C7 Fe 70.32(9) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 125.6 . . ?
C7 C8 C9 107.73(15) . . ?
C7 C8 Fe 68.93(9) . . ?
C9 C8 Fe 70.04(9) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.23(15) . . ?
C8 C9 Fe 69.19(9) . . ?
C10 C9 Fe 70.01(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.35(15) . . ?
C9 C10 Fe 69.41(9) . . ?
C6 C10 Fe 69.19(9) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 127.2 . . ?
O C11 N 122.05(15) . . ?
O C11 C1 120.32(15) . . ?
N C11 C1 117.63(14) . . ?
C17 C12 C13 118.95(15) . . ?
C17 C12 P 123.74(13) . . ?
C13 C12 P 117.14(12) . . ?
C14 C13 C12 120.14(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.16(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.25(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.91(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.57(18) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C23 C18 C19 119.18(14) . . ?
C23 C18 P 123.69(12) . . ?
C19 C18 P 117.13(12) . . ?
C20 C19 C18 119.96(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.28(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.84(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.34(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.36(16) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Fe C1 C2 -126.20(10) . . . . ?
C8 Fe C1 C2 -83.50(11) . . . . ?
C5 Fe C1 C2 119.01(13) . . . . ?
C6 Fe C1 C2 -166.49(9) . . . . ?
C9 Fe C1 C2 -51.67(18) . . . . ?
C4 Fe C1 C2 81.05(10) . . . . ?
C3 Fe C1 C2 37.46(10) . . . . ?
C10 Fe C1 C2 168.1(2) . . . . ?
C7 Fe C1 C5 114.79(10) . . . . ?
C8 Fe C1 C5 157.49(10) . . . . ?
C2 Fe C1 C5 -119.01(13) . . . . ?
C6 Fe C1 C5 74.50(11) . . . . ?
C9 Fe C1 C5 -170.67(14) . . . . ?
C4 Fe C1 C5 -37.96(10) . . . . ?
C3 Fe C1 C5 -81.54(10) . . . . ?
C10 Fe C1 C5 49.1(3) . . . . ?
C7 Fe C1 C11 -8.87(15) . . . . ?
C8 Fe C1 C11 33.83(15) . . . . ?
C5 Fe C1 C11 -123.66(17) . . . . ?
C2 Fe C1 C11 117.34(17) . . . . ?
C6 Fe C1 C11 -49.15(16) . . . . ?
C9 Fe C1 C11 65.7(2) . . . . ?
C4 Fe C1 C11 -161.61(15) . . . . ?
C3 Fe C1 C11 154.80(15) . . . . ?
C10 Fe C1 C11 -74.5(3) . . . . ?
C5 C1 C2 C3 0.03(17) . . . . ?
C11 C1 C2 C3 -176.10(14) . . . . ?
Fe C1 C2 C3 -59.48(11) . . . . ?
C5 C1 C2 Fe 59.52(10) . . . . ?
C11 C1 C2 Fe -116.62(14) . . . . ?
C7 Fe C2 C3 -168.53(10) . . . . ?
C1 Fe C2 C3 119.24(14) . . . . ?
C8 Fe C2 C3 -128.06(10) . . . . ?
C5 Fe C2 C3 81.13(10) . . . . ?
C6 Fe C2 C3 162.6(2) . . . . ?
C9 Fe C2 C3 -85.85(11) . . . . ?
C4 Fe C2 C3 37.28(10) . . . . ?
C10 Fe C2 C3 -54.33(18) . . . . ?
C7 Fe C2 C1 72.24(11) . . . . ?
C8 Fe C2 C1 112.71(10) . . . . ?
C5 Fe C2 C1 -38.11(9) . . . . ?
C6 Fe C2 C1 43.3(3) . . . . ?
C9 Fe C2 C1 154.92(10) . . . . ?
C4 Fe C2 C1 -81.96(10) . . . . ?
C3 Fe C2 C1 -119.24(14) . . . . ?
C10 Fe C2 C1 -173.57(13) . . . . ?
C1 C2 C3 C4 -0.32(18) . . . . ?
Fe C2 C3 C4 -59.08(12) . . . . ?
C1 C2 C3 Fe 58.75(10) . . . . ?
C7 Fe C3 C2 35.0(3) . . . . ?
C1 Fe C3 C2 -38.04(9) . . . . ?
C8 Fe C3 C2 70.07(12) . . . . ?
C5 Fe C3 C2 -82.50(10) . . . . ?
C6 Fe C3 C2 -169.06(13) . . . . ?
C9 Fe C3 C2 111.74(10) . . . . ?
C4 Fe C3 C2 -119.83(14) . . . . ?
C10 Fe C3 C2 154.58(10) . . . . ?
C7 Fe C3 C4 154.8(2) . . . . ?
C1 Fe C3 C4 81.79(11) . . . . ?
C8 Fe C3 C4 -170.10(10) . . . . ?
C5 Fe C3 C4 37.33(10) . . . . ?
C2 Fe C3 C4 119.83(14) . . . . ?
C6 Fe C3 C4 -49.23(19) . . . . ?
C9 Fe C3 C4 -128.42(10) . . . . ?
C10 Fe C3 C4 -85.59(11) . . . . ?
C2 C3 C4 C5 0.49(19) . . . . ?
Fe C3 C4 C5 -58.41(11) . . . . ?
C2 C3 C4 Fe 58.90(11) . . . . ?
C7 Fe C4 C3 -164.27(14) . . . . ?
C1 Fe C4 C3 -81.63(11) . . . . ?
C8 Fe C4 C3 32.2(3) . . . . ?
C5 Fe C4 C3 -120.06(14) . . . . ?
C2 Fe C4 C3 -37.29(10) . . . . ?
C6 Fe C4 C3 157.71(10) . . . . ?
C9 Fe C4 C3 71.74(13) . . . . ?
C10 Fe C4 C3 113.69(11) . . . . ?
C7 Fe C4 C5 -44.21(19) . . . . ?
C1 Fe C4 C5 38.43(10) . . . . ?
C8 Fe C4 C5 152.2(2) . . . . ?
C2 Fe C4 C5 82.77(10) . . . . ?
C6 Fe C4 C5 -82.23(11) . . . . ?
C9 Fe C4 C5 -168.20(10) . . . . ?
C3 Fe C4 C5 120.06(14) . . . . ?
C10 Fe C4 C5 -126.25(10) . . . . ?
C3 C4 C5 C1 -0.47(18) . . . . ?
Fe C4 C5 C1 -59.32(10) . . . . ?
C3 C4 C5 Fe 58.86(12) . . . . ?
C2 C1 C5 C4 0.27(17) . . . . ?
C11 C1 C5 C4 176.12(15) . . . . ?
Fe C1 C5 C4 60.02(11) . . . . ?
C2 C1 C5 Fe -59.75(10) . . . . ?
C11 C1 C5 Fe 116.11(16) . . . . ?
C7 Fe C5 C4 159.44(10) . . . . ?
C1 Fe C5 C4 -118.59(14) . . . . ?
C8 Fe C5 C4 -165.11(14) . . . . ?
C2 Fe C5 C4 -80.61(11) . . . . ?
C6 Fe C5 C4 115.92(10) . . . . ?
C9 Fe C5 C4 42.4(3) . . . . ?
C3 Fe C5 C4 -37.09(10) . . . . ?
C10 Fe C5 C4 75.30(12) . . . . ?
C7 Fe C5 C1 -81.96(11) . . . . ?
C8 Fe C5 C1 -46.52(18) . . . . ?
C2 Fe C5 C1 37.98(9) . . . . ?
C6 Fe C5 C1 -125.49(10) . . . . ?
C9 Fe C5 C1 161.0(3) . . . . ?
C4 Fe C5 C1 118.59(14) . . . . ?
C3 Fe C5 C1 81.50(10) . . . . ?
C10 Fe C5 C1 -166.11(9) . . . . ?
C12 P C6 C7 82.06(14) . . . . ?
C18 P C6 C7 -173.84(13) . . . . ?
C12 P C6 C10 -104.88(15) . . . . ?
C18 P C6 C10 -0.78(16) . . . . ?
C12 P C6 Fe 166.32(9) . . . . ?
C18 P C6 Fe -89.58(10) . . . . ?
C1 Fe C6 C7 70.86(11) . . . . ?
C8 Fe C6 C7 -37.64(10) . . . . ?
C5 Fe C6 C7 112.70(10) . . . . ?
C2 Fe C6 C7 36.8(3) . . . . ?
C9 Fe C6 C7 -81.43(10) . . . . ?
C4 Fe C6 C7 155.45(10) . . . . ?
C3 Fe C6 C7 -169.92(14) . . . . ?
C10 Fe C6 C7 -118.50(13) . . . . ?
C7 Fe C6 C10 118.50(13) . . . . ?
C1 Fe C6 C10 -170.63(9) . . . . ?
C8 Fe C6 C10 80.86(10) . . . . ?
C5 Fe C6 C10 -128.79(10) . . . . ?
C2 Fe C6 C10 155.3(2) . . . . ?
C9 Fe C6 C10 37.07(10) . . . . ?
C4 Fe C6 C10 -86.05(11) . . . . ?
C3 Fe C6 C10 -51.42(19) . . . . ?
C7 Fe C6 P -117.73(14) . . . . ?
C1 Fe C6 P -46.87(12) . . . . ?
C8 Fe C6 P -155.37(11) . . . . ?
C5 Fe C6 P -5.03(11) . . . . ?
C2 Fe C6 P -81.0(3) . . . . ?
C9 Fe C6 P 160.84(11) . . . . ?
C4 Fe C6 P 37.72(12) . . . . ?
C3 Fe C6 P 72.35(18) . . . . ?
C10 Fe C6 P 123.77(14) . . . . ?
C10 C6 C7 C8 0.08(17) . . . . ?
P C6 C7 C8 174.42(11) . . . . ?
Fe C6 C7 C8 59.69(11) . . . . ?
C10 C6 C7 Fe -59.61(11) . . . . ?
P C6 C7 Fe 114.72(12) . . . . ?
C1 Fe C7 C8 112.65(10) . . . . ?
C5 Fe C7 C8 155.39(10) . . . . ?
C2 Fe C7 C8 72.05(12) . . . . ?
C6 Fe C7 C8 -119.57(14) . . . . ?
C9 Fe C7 C8 -37.73(10) . . . . ?
C4 Fe C7 C8 -173.56(14) . . . . ?
C3 Fe C7 C8 44.9(3) . . . . ?
C10 Fe C7 C8 -81.43(11) . . . . ?
C1 Fe C7 C6 -127.78(9) . . . . ?
C8 Fe C7 C6 119.57(14) . . . . ?
C5 Fe C7 C6 -85.04(10) . . . . ?
C2 Fe C7 C6 -168.39(9) . . . . ?
C9 Fe C7 C6 81.84(10) . . . . ?
C4 Fe C7 C6 -53.99(18) . . . . ?
C3 Fe C7 C6 164.5(2) . . . . ?
C10 Fe C7 C6 38.14(9) . . . . ?
C6 C7 C8 C9 -0.35(18) . . . . ?
Fe C7 C8 C9 59.52(11) . . . . ?
C6 C7 C8 Fe -59.87(11) . . . . ?
C1 Fe C8 C7 -83.55(11) . . . . ?
C5 Fe C8 C7 -51.18(18) . . . . ?
C2 Fe C8 C7 -126.31(10) . . . . ?
C6 Fe C8 C7 37.77(9) . . . . ?
C9 Fe C8 C7 119.15(14) . . . . ?
C4 Fe C8 C7 169.0(2) . . . . ?
C3 Fe C8 C7 -165.66(10) . . . . ?
C10 Fe C8 C7 81.75(10) . . . . ?
C7 Fe C8 C9 -119.15(14) . . . . ?
C1 Fe C8 C9 157.30(10) . . . . ?
C5 Fe C8 C9 -170.33(14) . . . . ?
C2 Fe C8 C9 114.54(11) . . . . ?
C6 Fe C8 C9 -81.38(11) . . . . ?
C4 Fe C8 C9 49.8(3) . . . . ?
C3 Fe C8 C9 75.19(13) . . . . ?
C10 Fe C8 C9 -37.40(10) . . . . ?
C7 C8 C9 C10 0.49(19) . . . . ?
Fe C8 C9 C10 59.32(12) . . . . ?
C7 C8 C9 Fe -58.83(11) . . . . ?
C7 Fe C9 C8 37.97(10) . . . . ?
C1 Fe C9 C8 -46.19(19) . . . . ?
C5 Fe C9 C8 160.5(3) . . . . ?
C2 Fe C9 C8 -81.87(12) . . . . ?
C6 Fe C9 C8 82.28(11) . . . . ?
C4 Fe C9 C8 -165.31(10) . . . . ?
C3 Fe C9 C8 -124.85(11) . . . . ?
C10 Fe C9 C8 119.64(15) . . . . ?
C7 Fe C9 C10 -81.67(11) . . . . ?
C1 Fe C9 C10 -165.83(13) . . . . ?
C8 Fe C9 C10 -119.64(15) . . . . ?
C5 Fe C9 C10 40.9(3) . . . . ?
C2 Fe C9 C10 158.49(10) . . . . ?
C6 Fe C9 C10 -37.36(10) . . . . ?
C4 Fe C9 C10 75.06(13) . . . . ?
C3 Fe C9 C10 115.52(11) . . . . ?
C8 C9 C10 C6 -0.44(19) . . . . ?
Fe C9 C10 C6 58.37(11) . . . . ?
C8 C9 C10 Fe -58.81(12) . . . . ?
C7 C6 C10 C9 0.22(18) . . . . ?
P C6 C10 C9 -173.77(12) . . . . ?
Fe C6 C10 C9 -58.50(11) . . . . ?
C7 C6 C10 Fe 58.72(10) . . . . ?
P C6 C10 Fe -115.27(13) . . . . ?
C7 Fe C10 C9 81.78(11) . . . . ?
C1 Fe C10 C9 151.9(2) . . . . ?
C8 Fe C10 C9 37.57(11) . . . . ?
C5 Fe C10 C9 -168.55(10) . . . . ?
C2 Fe C10 C9 -45.28(19) . . . . ?
C6 Fe C10 C9 120.17(14) . . . . ?
C4 Fe C10 C9 -126.39(11) . . . . ?
C3 Fe C10 C9 -82.91(12) . . . . ?
C7 Fe C10 C6 -38.39(9) . . . . ?
C1 Fe C10 C6 31.8(3) . . . . ?
C8 Fe C10 C6 -82.60(10) . . . . ?
C5 Fe C10 C6 71.27(12) . . . . ?
C2 Fe C10 C6 -165.45(13) . . . . ?
C9 Fe C10 C6 -120.17(14) . . . . ?
C4 Fe C10 C6 113.44(10) . . . . ?
C3 Fe C10 C6 156.92(9) . . . . ?
C24 N C11 O -4.8(2) . . . . ?
C24 N C11 C1 175.94(14) . . . . ?
C2 C1 C11 O -6.4(2) . . . . ?
C5 C1 C11 O 178.32(15) . . . . ?
Fe C1 C11 O -92.62(17) . . . . ?
C2 C1 C11 N 172.89(14) . . . . ?
C5 C1 C11 N -2.4(2) . . . . ?
Fe C1 C11 N 86.67(16) . . . . ?
C6 P C12 C17 1.97(15) . . . . ?
C18 P C12 C17 -101.14(14) . . . . ?
C6 P C12 C13 -173.17(12) . . . . ?
C18 P C12 C13 83.72(13) . . . . ?
C17 C12 C13 C14 -1.3(2) . . . . ?
P C12 C13 C14 174.06(13) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C13 C12 C17 C16 1.5(3) . . . . ?
P C12 C17 C16 -173.55(13) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C6 P C18 C23 -86.67(15) . . . . ?
C12 P C18 C23 18.07(16) . . . . ?
C6 P C18 C19 93.03(14) . . . . ?
C12 P C18 C19 -162.23(13) . . . . ?
C23 C18 C19 C20 1.8(3) . . . . ?
P C18 C19 C20 -177.91(14) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C21 C22 C23 C18 -1.3(3) . . . . ?
C19 C18 C23 C22 -0.3(3) . . . . ?
P C18 C23 C22 179.42(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_tf36
_database_code_depnum_ccdc_archive 'CCDC 1029513'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Fe N O2 P, C H Cl3'
_chemical_formula_sum            'C25 H23 Cl3 Fe N O2 P'
_chemical_formula_weight         562.61

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_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                   35.0409(9)
_cell_length_b                   10.9004(3)
_cell_length_c                   12.9603(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6440(10)
_cell_angle_gamma                90.00
_cell_volume                     4940.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5586
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.06

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_T_max  0.8784

_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            19258
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5664
_reflns_number_gt                4473
_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)+(0.0466P)²+5.5452P] 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         5664
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.110544(9) 0.28521(3) 0.31627(2) 0.01677(9) Uani 1 1 d . . .
P P 0.170348(15) 0.48516(5) 0.43986(4) 0.01449(12) Uani 1 1 d . . .
O O 0.07456(5) 0.08590(15) 0.55637(13) 0.0261(4) Uani 1 1 d . . .
O1P O 0.17330(4) 0.40772(14) 0.53522(11) 0.0201(3) Uani 1 1 d . . .
N N 0.12425(6) 0.21553(17) 0.59240(14) 0.0231(4) Uani 1 1 d . . .
H1N H 0.1387 0.2669 0.5663 0.028 Uiso 1 1 d R . .
C1 C 0.11220(6) 0.1436(2) 0.41884(17) 0.0196(5) Uani 1 1 d . . .
C2 C 0.08674(7) 0.1146(2) 0.33179(18) 0.0249(5) Uani 1 1 d . . .
H2 H 0.0603 0.0960 0.3337 0.030 Uiso 1 1 calc R . .
C3 C 0.10771(8) 0.1184(2) 0.24239(18) 0.0291(6) Uani 1 1 d . . .
H3 H 0.0977 0.1034 0.1737 0.035 Uiso 1 1 calc R . .
C4 C 0.14620(7) 0.1484(2) 0.27221(18) 0.0261(5) Uani 1 1 d . . .
H4 H 0.1664 0.1567 0.2272 0.031 Uiso 1 1 calc R . .
C5 C 0.14927(7) 0.1639(2) 0.38105(17) 0.0211(5) Uani 1 1 d . . .
H5 H 0.1719 0.1841 0.4218 0.025 Uiso 1 1 calc R . .
C6 C 0.12908(6) 0.45544(19) 0.35566(16) 0.0169(4) Uani 1 1 d . . .
C7 C 0.09150(6) 0.4354(2) 0.39089(18) 0.0208(5) Uani 1 1 d . . .
H7 H 0.0846 0.4389 0.4605 0.025 Uiso 1 1 calc R . .
C8 C 0.06646(7) 0.4093(2) 0.3028(2) 0.0280(5) Uani 1 1 d . . .
H8 H 0.0399 0.3917 0.3034 0.034 Uiso 1 1 calc R . .
C9 C 0.08788(7) 0.4142(2) 0.21417(19) 0.0290(6) Uani 1 1 d . . .
H9 H 0.0780 0.4008 0.1451 0.035 Uiso 1 1 calc R . .
C10 C 0.12638(7) 0.4421(2) 0.24497(17) 0.0225(5) Uani 1 1 d . . .
H10 H 0.1468 0.4505 0.2006 0.027 Uiso 1 1 calc R . .
C11 C 0.10157(6) 0.1470(2) 0.52790(17) 0.0195(5) Uani 1 1 d . . .
C12 C 0.16870(6) 0.6469(2) 0.47052(15) 0.0165(4) Uani 1 1 d . . .
C13 C 0.13575(7) 0.7166(2) 0.45166(16) 0.0199(5) Uani 1 1 d . . .
H13 H 0.1133 0.6796 0.4208 0.024 Uiso 1 1 calc R . .
C14 C 0.13556(7) 0.8403(2) 0.47789(17) 0.0257(5) Uani 1 1 d . . .
H14 H 0.1130 0.8877 0.4648 0.031 Uiso 1 1 calc R . .
C15 C 0.16812(7) 0.8941(2) 0.52287(17) 0.0239(5) Uani 1 1 d . . .
H15 H 0.1682 0.9791 0.5391 0.029 Uiso 1 1 calc R . .
C16 C 0.20074(7) 0.8248(2) 0.54444(18) 0.0240(5) Uani 1 1 d . . .
H16 H 0.2229 0.8619 0.5771 0.029 Uiso 1 1 calc R . .
C17 C 0.20123(6) 0.7015(2) 0.51854(18) 0.0224(5) Uani 1 1 d . . .
H17 H 0.2237 0.6541 0.5334 0.027 Uiso 1 1 calc R . .
C18 C 0.21156(6) 0.46390(19) 0.36451(16) 0.0161(4) Uani 1 1 d . . .
C19 C 0.21765(6) 0.5316(2) 0.27561(17) 0.0221(5) Uani 1 1 d . . .
H19 H 0.1999 0.5931 0.2526 0.027 Uiso 1 1 calc R . .
C20 C 0.24965(7) 0.5090(2) 0.22086(18) 0.0280(5) Uani 1 1 d . . .
H20 H 0.2536 0.5548 0.1601 0.034 Uiso 1 1 calc R . .
C21 C 0.27588(7) 0.4201(2) 0.25404(19) 0.0292(6) Uani 1 1 d . . .
H21 H 0.2977 0.4052 0.2161 0.035 Uiso 1 1 calc R . .
C22 C 0.27023(7) 0.3530(2) 0.34256(19) 0.0272(5) Uani 1 1 d . . .
H22 H 0.2883 0.2924 0.3658 0.033 Uiso 1 1 calc R . .
C23 C 0.23802(6) 0.3748(2) 0.39727(17) 0.0213(5) Uani 1 1 d . . .
H23 H 0.2341 0.3282 0.4576 0.026 Uiso 1 1 calc R . .
C24 C 0.11709(8) 0.2260(2) 0.70147(18) 0.0295(6) Uani 1 1 d . . .
H24A H 0.0950 0.2796 0.7093 0.044 Uiso 1 1 calc R . .
H24B H 0.1396 0.2609 0.7393 0.044 Uiso 1 1 calc R . .
H24C H 0.1118 0.1445 0.7292 0.044 Uiso 1 1 calc R . .
C1S C -0.00141(8) 0.2153(3) 0.5574(3) 0.0458(8) Uani 1 1 d . . .
H1S H 0.0207 0.1581 0.5700 0.055 Uiso 1 1 calc R . .
Cl1S Cl -0.03680(2) 0.17527(9) 0.64067(8) 0.0628(3) Uani 1 1 d . . .
Cl2S Cl 0.01456(3) 0.36444(9) 0.58287(12) 0.0977(4) Uani 1 1 d . . .
Cl3S Cl -0.01892(3) 0.19978(14) 0.42774(9) 0.0942(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C6 2.021(2) . ?
Fe C7 2.035(2) . ?
Fe C1 2.035(2) . ?
Fe C5 2.037(2) . ?
Fe C10 2.037(2) . ?
Fe C4 2.050(2) . ?
Fe C8 2.052(2) . ?
Fe C2 2.053(2) . ?
Fe C3 2.054(2) . ?
Fe C9 2.055(2) . ?
P O1P 1.4948(15) . ?
P C6 1.785(2) . ?
P C18 1.809(2) . ?
P C12 1.809(2) . ?
O C11 1.233(3) . ?
N C11 1.343(3) . ?
N C24 1.456(3) . ?
N H1N 0.8401 . ?
C1 C2 1.429(3) . ?
C1 C5 1.434(3) . ?
C1 C11 1.485(3) . ?
C2 C3 1.411(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C17 1.396(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.391(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1S Cl2S 1.744(3) . ?
C1S Cl1S 1.750(3) . ?
C1S Cl3S 1.760(3) . ?
C1S H1S 1.0000 . ?

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 Fe C7 41.52(8) . . ?
C6 Fe C1 122.40(9) . . ?
C7 Fe C1 107.22(9) . . ?
C6 Fe C5 107.28(9) . . ?
C7 Fe C5 123.80(9) . . ?
C1 Fe C5 41.23(9) . . ?
C6 Fe C10 41.54(8) . . ?
C7 Fe C10 69.36(9) . . ?
C1 Fe C10 159.28(9) . . ?
C5 Fe C10 122.56(9) . . ?
C6 Fe C4 123.14(9) . . ?
C7 Fe C4 160.32(9) . . ?
C1 Fe C4 68.75(9) . . ?
C5 Fe C4 40.60(9) . . ?
C10 Fe C4 107.21(10) . . ?
C6 Fe C8 69.17(9) . . ?
C7 Fe C8 40.77(9) . . ?
C1 Fe C8 123.07(10) . . ?
C5 Fe C8 160.23(10) . . ?
C10 Fe C8 68.49(10) . . ?
C4 Fe C8 157.59(10) . . ?
C6 Fe C2 158.90(9) . . ?
C7 Fe C2 122.30(10) . . ?
C1 Fe C2 40.90(9) . . ?
C5 Fe C2 68.64(10) . . ?
C10 Fe C2 158.22(9) . . ?
C4 Fe C2 68.09(10) . . ?
C8 Fe C2 107.29(10) . . ?
C6 Fe C3 159.34(10) . . ?
C7 Fe C3 157.77(10) . . ?
C1 Fe C3 68.40(9) . . ?
C5 Fe C3 68.21(10) . . ?
C10 Fe C3 122.54(9) . . ?
C4 Fe C3 40.41(10) . . ?
C8 Fe C3 121.99(10) . . ?
C2 Fe C3 40.20(10) . . ?
C6 Fe C9 68.87(9) . . ?
C7 Fe C9 68.34(10) . . ?
C1 Fe C9 158.90(10) . . ?
C5 Fe C9 158.32(10) . . ?
C10 Fe C9 40.46(9) . . ?
C4 Fe C9 122.39(10) . . ?
C8 Fe C9 40.21(10) . . ?
C2 Fe C9 122.67(10) . . ?
C3 Fe C9 107.46(10) . . ?
O1P P C6 114.44(9) . . ?
O1P P C18 111.00(9) . . ?
C6 P C18 106.87(10) . . ?
O1P P C12 111.73(9) . . ?
C6 P C12 105.98(10) . . ?
C18 P C12 106.33(10) . . ?
C11 N C24 121.08(19) . . ?
C11 N H1N 117.9 . . ?
C24 N H1N 118.9 . . ?
C2 C1 C5 107.3(2) . . ?
C2 C1 C11 125.1(2) . . ?
C5 C1 C11 127.5(2) . . ?
C2 C1 Fe 70.21(13) . . ?
C5 C1 Fe 69.46(12) . . ?
C11 C1 Fe 127.20(15) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe 69.96(13) . . ?
C1 C2 Fe 68.88(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.8 . . ?
C2 C3 C4 108.6(2) . . ?
C2 C3 Fe 69.85(13) . . ?
C4 C3 Fe 69.62(13) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 Fe 69.97(14) . . ?
C5 C4 Fe 69.23(13) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 Fe 70.18(13) . . ?
C1 C5 Fe 69.31(12) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.32(19) . . ?
C7 C6 P 123.80(16) . . ?
C10 C6 P 128.84(17) . . ?
C7 C6 Fe 69.78(12) . . ?
C10 C6 Fe 69.85(12) . . ?
P C6 Fe 123.78(11) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe 70.26(13) . . ?
C6 C7 Fe 68.70(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 Fe 70.00(14) . . ?
C7 C8 Fe 68.96(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 109.0(2) . . ?
C8 C9 Fe 69.79(13) . . ?
C10 C9 Fe 69.10(13) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe C9 H9 127.2 . . ?
C9 C10 C6 107.7(2) . . ?
C9 C10 Fe 70.44(13) . . ?
C6 C10 Fe 68.61(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.4 . . ?
O C11 N 123.3(2) . . ?
O C11 C1 121.0(2) . . ?
N C11 C1 115.57(19) . . ?
C13 C12 C17 119.4(2) . . ?
C13 C12 P 122.10(16) . . ?
C17 C12 P 118.45(17) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.2(2) . . ?
C23 C18 P 117.67(16) . . ?
C19 C18 P 123.17(17) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2S C1S Cl1S 110.33(19) . . ?
Cl2S C1S Cl3S 111.03(18) . . ?
Cl1S C1S Cl3S 110.31(17) . . ?
Cl2S C1S H1S 108.4 . . ?
Cl1S C1S H1S 108.4 . . ?
Cl3S C1S H1S 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_tf31
_database_code_depnum_ccdc_archive 'CCDC 1029514'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Fe N O P S'
_chemical_formula_sum            'C24 H22 Fe N O P S'
_chemical_formula_weight         459.31

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'

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

_cell_length_a                   11.8032(11)
_cell_length_b                   19.3256(19)
_cell_length_c                   9.6446(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.311(3)
_cell_angle_gamma                90.00
_cell_volume                     2088.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2792
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.09

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.947

_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            13742
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7435
_reflns_number_gt                5600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0490P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         7435
_refine_ls_number_parameters     526
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.001
_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 0.95808(7) 0.61242(5) 0.78395(8) 0.0173(3) Uani 1 1 d . . .
S1 S 0.75765(18) 0.77490(10) 0.5796(2) 0.0256(5) Uani 1 1 d . . .
P1 P 0.68766(17) 0.68465(10) 0.59263(18) 0.0183(5) Uani 1 1 d . . .
O1 O 1.2131(4) 0.5233(2) 1.0376(4) 0.0307(10) Uani 1 1 d . . .
N1 N 1.2031(5) 0.4737(3) 0.8235(5) 0.0285(13) Uani 1 1 d . . .
H1N H 1.1989 0.4758 0.7193 0.034 Uiso 1 1 d R . .
C101 C 1.1334(6) 0.5892(4) 0.8222(7) 0.0214(16) Uani 1 1 d . . .
C102 C 1.1198(6) 0.6522(4) 0.8914(7) 0.0260(18) Uani 1 1 d . . .
H102 H 1.1485 0.6614 0.9932 0.031 Uiso 1 1 calc R . .
C103 C 1.0560(6) 0.6987(4) 0.7816(7) 0.0294(18) Uani 1 1 d U . .
H103 H 1.0358 0.7451 0.7968 0.035 Uiso 1 1 calc R . .
C104 C 1.0278(7) 0.6650(4) 0.6465(7) 0.0254(17) Uani 1 1 d U . .
H104 H 0.9839 0.6841 0.5545 0.030 Uiso 1 1 calc R . .
C105 C 1.0753(7) 0.5986(4) 0.6710(8) 0.0252(18) Uani 1 1 d . . .
H105 H 1.0697 0.5648 0.5975 0.030 Uiso 1 1 calc R . .
C106 C 0.7771(7) 0.6242(4) 0.7207(7) 0.0184(17) Uani 1 1 d . . .
C107 C 0.8083(7) 0.5550(4) 0.6982(8) 0.025(2) Uani 1 1 d . . .
H107 H 0.7871 0.5319 0.6067 0.030 Uiso 1 1 calc R . .
C108 C 0.8762(6) 0.5260(4) 0.8341(8) 0.0254(18) Uani 1 1 d U . .
H108 H 0.9065 0.4801 0.8491 0.030 Uiso 1 1 calc R . .
C109 C 0.8906(7) 0.5763(4) 0.9419(8) 0.0270(19) Uani 1 1 d . . .
H109 H 0.9327 0.5706 1.0428 0.032 Uiso 1 1 calc R . .
C110 C 0.8304(7) 0.6388(4) 0.8735(7) 0.0259(19) Uani 1 1 d . . .
H110 H 0.8269 0.6814 0.9210 0.031 Uiso 1 1 calc R . .
C111 C 1.1873(5) 0.5259(3) 0.9047(5) 0.0200(12) Uani 1 1 d . . .
C112 C 0.5537(7) 0.6906(4) 0.6483(7) 0.0191(18) Uani 1 1 d . . .
C113 C 0.4815(7) 0.7492(4) 0.6041(7) 0.0298(18) Uani 1 1 d . . .
H113 H 0.5020 0.7840 0.5463 0.036 Uiso 1 1 calc R . .
C114 C 0.3799(7) 0.7558(4) 0.6458(8) 0.033(2) Uani 1 1 d . . .
H114 H 0.3310 0.7956 0.6165 0.040 Uiso 1 1 calc R . .
C115 C 0.3480(7) 0.7059(4) 0.7290(8) 0.027(2) Uani 1 1 d . . .
H115 H 0.2777 0.7110 0.7561 0.033 Uiso 1 1 calc R . .
C116 C 0.4196(7) 0.6484(4) 0.7722(7) 0.0295(18) Uani 1 1 d . . .
H116 H 0.3991 0.6140 0.8305 0.035 Uiso 1 1 calc R . .
C117 C 0.5221(6) 0.6404(4) 0.7309(7) 0.0223(16) Uani 1 1 d . . .
H117 H 0.5703 0.6003 0.7598 0.027 Uiso 1 1 calc R . .
C118 C 0.6433(7) 0.6383(4) 0.4197(7) 0.0209(18) Uani 1 1 d . . .
C119 C 0.7029(8) 0.6509(4) 0.3192(7) 0.0264(19) Uani 1 1 d . . .
H119 H 0.7677 0.6826 0.3424 0.032 Uiso 1 1 calc R . .
C120 C 0.6686(10) 0.6177(4) 0.1858(9) 0.037(2) Uani 1 1 d . . .
H120 H 0.7108 0.6260 0.1182 0.045 Uiso 1 1 calc R . .
C121 C 0.5739(9) 0.5729(5) 0.1505(8) 0.039(2) Uani 1 1 d . . .
H121 H 0.5498 0.5512 0.0574 0.047 Uiso 1 1 calc R . .
C122 C 0.5126(8) 0.5587(4) 0.2485(8) 0.033(2) Uani 1 1 d . . .
H122 H 0.4459 0.5283 0.2236 0.040 Uiso 1 1 calc R . .
C123 C 0.5527(8) 0.5907(4) 0.3861(8) 0.028(2) Uani 1 1 d . . .
H123 H 0.5160 0.5791 0.4577 0.033 Uiso 1 1 calc R . .
C124 C 1.2444(7) 0.4065(4) 0.8883(7) 0.0333(19) Uani 1 1 d . . .
H12A H 1.3018 0.4131 0.9858 0.050 Uiso 1 1 calc R . .
H12B H 1.2828 0.3816 0.8266 0.050 Uiso 1 1 calc R . .
H12C H 1.1762 0.3796 0.8959 0.050 Uiso 1 1 calc R . .
Fe2 Fe 0.76492(7) 0.89240(5) 0.02993(8) 0.0185(3) Uani 1 1 d . . .
S2 S 0.96887(18) 0.72506(10) 0.22012(19) 0.0235(4) Uani 1 1 d . . .
P2 P 1.03698(17) 0.81676(10) 0.21068(17) 0.0166(4) Uani 1 1 d . . .
O2 O 0.5505(4) 1.0282(2) 0.1316(4) 0.0317(10) Uani 1 1 d . . .
N2 N 0.5171(4) 1.0223(3) -0.1081(5) 0.0217(11) Uani 1 1 d . . .
H2N H 0.5363 1.0119 -0.1959 0.026 Uiso 1 1 d R . .
C201 C 0.6014(6) 0.9229(4) 0.0372(7) 0.0213(16) Uani 1 1 d . . .
C202 C 0.5890(6) 0.8732(4) -0.0749(7) 0.0233(17) Uani 1 1 d . . .
H202 H 0.5489 0.8800 -0.1760 0.028 Uiso 1 1 calc R . .
C203 C 0.6478(6) 0.8105(4) -0.0090(7) 0.0247(16) Uani 1 1 d U . .
H203 H 0.6550 0.7689 -0.0579 0.030 Uiso 1 1 calc R . .
C204 C 0.6929(6) 0.8232(4) 0.1438(7) 0.0227(17) Uani 1 1 d U . .
H204 H 0.7350 0.7908 0.2155 0.027 Uiso 1 1 calc R . .
C205 C 0.6645(7) 0.8928(4) 0.1717(8) 0.0206(17) Uani 1 1 d . . .
H205 H 0.6847 0.9146 0.2645 0.025 Uiso 1 1 calc R . .
C206 C 0.9430(7) 0.8766(4) 0.0839(7) 0.0164(17) Uani 1 1 d U . .
C207 C 0.9204(7) 0.9475(4) 0.1144(7) 0.0201(18) Uani 1 1 d . . .
H207 H 0.9488 0.9699 0.2066 0.024 Uiso 1 1 calc R . .
C208 C 0.8495(7) 0.9774(4) -0.0155(8) 0.030(2) Uani 1 1 d U . .
H208 H 0.8198 1.0235 -0.0266 0.036 Uiso 1 1 calc R . .
C209 C 0.8289(8) 0.9264(4) -0.1307(8) 0.0297(19) Uani 1 1 d U . .
H209 H 0.7837 0.9329 -0.2304 0.036 Uiso 1 1 calc R . .
C210 C 0.8874(7) 0.8659(4) -0.0687(7) 0.0192(17) Uani 1 1 d U . .
H210 H 0.8898 0.8242 -0.1199 0.023 Uiso 1 1 calc R . .
C211 C 0.5548(5) 0.9957(3) 0.0233(6) 0.0201(14) Uani 1 1 d . . .
C212 C 1.1711(7) 0.8096(4) 0.1581(7) 0.0176(17) Uani 1 1 d . . .
C213 C 1.2585(7) 0.7645(4) 0.2345(7) 0.0244(17) Uani 1 1 d . . .
H213 H 1.2494 0.7410 0.3168 0.029 Uiso 1 1 calc R . .
C214 C 1.3604(6) 0.7526(4) 0.1940(8) 0.0264(18) Uani 1 1 d . . .
H214 H 1.4203 0.7216 0.2486 0.032 Uiso 1 1 calc R . .
C215 C 1.3728(8) 0.7857(4) 0.0755(8) 0.031(2) Uani 1 1 d . . .
H215 H 1.4402 0.7762 0.0448 0.037 Uiso 1 1 calc R . .
C216 C 1.2898(7) 0.8325(4) -0.0001(8) 0.034(2) Uani 1 1 d . . .
H216 H 1.3011 0.8564 -0.0808 0.040 Uiso 1 1 calc R . .
C217 C 1.1887(7) 0.8453(4) 0.0407(7) 0.0246(17) Uani 1 1 d . . .
H217 H 1.1315 0.8783 -0.0115 0.030 Uiso 1 1 calc R . .
C218 C 1.0820(7) 0.8617(4) 0.3851(7) 0.0168(17) Uani 1 1 d . . .
C219 C 1.0234(8) 0.8473(4) 0.4873(7) 0.027(2) Uani 1 1 d . . .
H219 H 0.9615 0.8138 0.4666 0.032 Uiso 1 1 calc R . .
C220 C 1.0569(10) 0.8829(4) 0.6204(9) 0.037(3) Uani 1 1 d . . .
H220 H 1.0172 0.8741 0.6904 0.044 Uiso 1 1 calc R . .
C221 C 1.1470(9) 0.9303(4) 0.6490(8) 0.037(2) Uani 1 1 d . . .
H221 H 1.1707 0.9536 0.7404 0.045 Uiso 1 1 calc R . .
C222 C 1.2047(8) 0.9451(4) 0.5480(9) 0.037(2) Uani 1 1 d . . .
H222 H 1.2653 0.9795 0.5691 0.044 Uiso 1 1 calc R . .
C223 C 1.1748(8) 0.9105(4) 0.4180(8) 0.028(2) Uani 1 1 d . . .
H223 H 1.2166 0.9194 0.3502 0.033 Uiso 1 1 calc R . .
C224 C 0.4733(7) 1.0930(4) -0.1326(7) 0.0299(18) Uani 1 1 d . . .
H22A H 0.4295 1.1042 -0.0644 0.045 Uiso 1 1 calc R . .
H22B H 0.4200 1.0977 -0.2331 0.045 Uiso 1 1 calc R . .
H22C H 0.5409 1.1248 -0.1168 0.045 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 C102 2.016(7) . ?
Fe1 C110 2.024(7) . ?
Fe1 C105 2.030(8) . ?
Fe1 C107 2.030(8) . ?
Fe1 C103 2.034(7) . ?
Fe1 C101 2.035(7) . ?
Fe1 C104 2.037(7) . ?
Fe1 C106 2.042(8) . ?
Fe1 C109 2.050(7) . ?
Fe1 C108 2.063(7) . ?
S1 P1 1.951(3) . ?
P1 C106 1.785(7) . ?
P1 C118 1.819(7) . ?
P1 C112 1.826(8) . ?
O1 C111 1.222(6) . ?
N1 C111 1.326(7) . ?
N1 C124 1.457(8) . ?
N1 H1N 0.9915 . ?
C101 C105 1.415(10) . ?
C101 C102 1.421(10) . ?
C101 C111 1.488(9) . ?
C102 C103 1.413(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(10) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.422(10) . ?
C106 C110 1.437(10) . ?
C107 C108 1.420(10) . ?
C107 H107 0.9500 . ?
C108 C109 1.395(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.450(11) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C112 C117 1.378(10) . ?
C112 C113 1.401(10) . ?
C113 C114 1.386(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.381(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.378(10) . ?
C115 H115 0.9500 . ?
C116 C117 1.396(9) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C123 1.369(11) . ?
C118 C119 1.387(11) . ?
C119 C120 1.380(10) . ?
C119 H119 0.9500 . ?
C120 C121 1.370(12) . ?
C120 H120 0.9500 . ?
C121 C122 1.387(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.405(10) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
Fe2 C206 2.023(8) . ?
Fe2 C210 2.030(7) . ?
Fe2 C209 2.034(7) . ?
Fe2 C202 2.037(7) . ?
Fe2 C201 2.040(7) . ?
Fe2 C208 2.041(8) . ?
Fe2 C207 2.056(8) . ?
Fe2 C203 2.056(7) . ?
Fe2 C205 2.072(7) . ?
Fe2 C204 2.074(7) . ?
S2 P2 1.960(3) . ?
P2 C206 1.792(7) . ?
P2 C212 1.813(8) . ?
P2 C218 1.818(7) . ?
O2 C211 1.233(7) . ?
N2 C211 1.309(7) . ?
N2 C224 1.453(8) . ?
N2 H2N 0.9647 . ?
C201 C205 1.403(10) . ?
C201 C202 1.419(9) . ?
C201 C211 1.502(9) . ?
C202 C203 1.440(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.421(9) . ?
C203 H203 0.9500 . ?
C204 C205 1.432(10) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C210 1.426(9) . ?
C206 C207 1.444(9) . ?
C207 C208 1.395(10) . ?
C207 H207 0.9500 . ?
C208 C209 1.448(11) . ?
C208 H208 0.9500 . ?
C209 C210 1.393(11) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C212 C213 1.374(10) . ?
C212 C217 1.396(9) . ?
C213 C214 1.396(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.358(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.364(11) . ?
C215 H215 0.9500 . ?
C216 C217 1.391(10) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C219 1.399(10) . ?
C218 C223 1.404(11) . ?
C219 C220 1.399(11) . ?
C219 H219 0.9500 . ?
C220 C221 1.364(13) . ?
C220 H220 0.9500 . ?
C221 C222 1.383(12) . ?
C221 H221 0.9500 . ?
C222 C223 1.366(10) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 H22A 0.9800 . ?
C224 H22B 0.9800 . ?
C224 H22C 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
C102 Fe1 C110 113.4(3) . . ?
C102 Fe1 C105 68.3(3) . . ?
C110 Fe1 C105 170.7(3) . . ?
C102 Fe1 C107 168.6(3) . . ?
C110 Fe1 C107 69.0(3) . . ?
C105 Fe1 C107 111.3(3) . . ?
C102 Fe1 C103 40.8(3) . . ?
C110 Fe1 C103 107.5(3) . . ?
C105 Fe1 C103 67.4(3) . . ?
C107 Fe1 C103 150.3(3) . . ?
C102 Fe1 C101 41.1(3) . . ?
C110 Fe1 C101 146.0(3) . . ?
C105 Fe1 C101 40.8(3) . . ?
C107 Fe1 C101 131.2(3) . . ?
C103 Fe1 C101 68.5(3) . . ?
C102 Fe1 C104 68.5(3) . . ?
C110 Fe1 C104 131.2(3) . . ?
C105 Fe1 C104 40.0(3) . . ?
C107 Fe1 C104 119.0(3) . . ?
C103 Fe1 C104 40.2(3) . . ?
C101 Fe1 C104 68.5(3) . . ?
C102 Fe1 C106 147.5(3) . . ?
C110 Fe1 C106 41.4(3) . . ?
C105 Fe1 C106 132.8(3) . . ?
C107 Fe1 C106 40.9(3) . . ?
C103 Fe1 C106 116.8(3) . . ?
C101 Fe1 C106 171.1(3) . . ?
C104 Fe1 C106 110.4(3) . . ?
C102 Fe1 C109 105.9(3) . . ?
C110 Fe1 C109 41.7(3) . . ?
C105 Fe1 C109 147.5(3) . . ?
C107 Fe1 C109 68.0(3) . . ?
C103 Fe1 C109 130.0(3) . . ?
C101 Fe1 C109 113.6(3) . . ?
C104 Fe1 C109 169.6(3) . . ?
C106 Fe1 C109 69.2(3) . . ?
C102 Fe1 C108 128.8(3) . . ?
C110 Fe1 C108 68.7(3) . . ?
C105 Fe1 C108 117.9(3) . . ?
C107 Fe1 C108 40.6(3) . . ?
C103 Fe1 C108 167.7(3) . . ?
C101 Fe1 C108 107.7(3) . . ?
C104 Fe1 C108 150.6(3) . . ?
C106 Fe1 C108 68.7(3) . . ?
C109 Fe1 C108 39.6(3) . . ?
C106 P1 C118 104.4(3) . . ?
C106 P1 C112 102.5(3) . . ?
C118 P1 C112 105.9(4) . . ?
C106 P1 S1 117.3(3) . . ?
C118 P1 S1 112.8(3) . . ?
C112 P1 S1 112.7(3) . . ?
C111 N1 C124 121.0(5) . . ?
C111 N1 H1N 126.6 . . ?
C124 N1 H1N 112.0 . . ?
C105 C101 C102 106.5(6) . . ?
C105 C101 C111 130.1(7) . . ?
C102 C101 C111 123.1(6) . . ?
C105 C101 Fe1 69.4(4) . . ?
C102 C101 Fe1 68.7(4) . . ?
C111 C101 Fe1 121.2(4) . . ?
C103 C102 C101 107.8(6) . . ?
C103 C102 Fe1 70.3(4) . . ?
C101 C102 Fe1 70.2(4) . . ?
C103 C102 H102 126.1 . . ?
C101 C102 H102 126.1 . . ?
Fe1 C102 H102 125.1 . . ?
C104 C103 C102 108.4(7) . . ?
C104 C103 Fe1 70.0(4) . . ?
C102 C103 Fe1 68.9(4) . . ?
C104 C103 H103 125.8 . . ?
C102 C103 H103 125.8 . . ?
Fe1 C103 H103 126.9 . . ?
C105 C104 C103 107.9(6) . . ?
C105 C104 Fe1 69.7(4) . . ?
C103 C104 Fe1 69.8(4) . . ?
C105 C104 H104 126.1 . . ?
C103 C104 H104 126.1 . . ?
Fe1 C104 H104 126.0 . . ?
C104 C105 C101 109.4(7) . . ?
C104 C105 Fe1 70.3(4) . . ?
C101 C105 Fe1 69.8(4) . . ?
C104 C105 H105 125.3 . . ?
C101 C105 H105 125.3 . . ?
Fe1 C105 H105 126.2 . . ?
C107 C106 C110 106.9(6) . . ?
C107 C106 P1 129.4(5) . . ?
C110 C106 P1 123.7(6) . . ?
C107 C106 Fe1 69.1(5) . . ?
C110 C106 Fe1 68.6(4) . . ?
P1 C106 Fe1 128.0(4) . . ?
C108 C107 C106 109.2(7) . . ?
C108 C107 Fe1 70.9(4) . . ?
C106 C107 Fe1 70.0(4) . . ?
C108 C107 H107 125.4 . . ?
C106 C107 H107 125.4 . . ?
Fe1 C107 H107 125.3 . . ?
C109 C108 C107 108.3(7) . . ?
C109 C108 Fe1 69.7(5) . . ?
C107 C108 Fe1 68.5(4) . . ?
C109 C108 H108 125.9 . . ?
C107 C108 H108 125.9 . . ?
Fe1 C108 H108 127.5 . . ?
C108 C109 C110 108.3(7) . . ?
C108 C109 Fe1 70.7(4) . . ?
C110 C109 Fe1 68.2(4) . . ?
C108 C109 H109 125.8 . . ?
C110 C109 H109 125.8 . . ?
Fe1 C109 H109 126.9 . . ?
C106 C110 C109 107.3(7) . . ?
C106 C110 Fe1 70.0(4) . . ?
C109 C110 Fe1 70.1(4) . . ?
C106 C110 H110 126.4 . . ?
C109 C110 H110 126.4 . . ?
Fe1 C110 H110 125.1 . . ?
O1 C111 N1 123.6(6) . . ?
O1 C111 C101 121.2(6) . . ?
N1 C111 C101 115.2(5) . . ?
C117 C112 C113 119.8(7) . . ?
C117 C112 P1 122.8(6) . . ?
C113 C112 P1 117.4(6) . . ?
C114 C113 C112 119.0(7) . . ?
C114 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C115 C114 C113 121.6(8) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C116 C115 C114 119.1(8) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
C115 C116 C117 120.4(7) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C112 C117 C116 120.2(7) . . ?
C112 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C123 C118 C119 118.9(7) . . ?
C123 C118 P1 121.8(6) . . ?
C119 C118 P1 119.4(6) . . ?
C120 C119 C118 120.3(8) . . ?
C120 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
C121 C120 C119 120.2(9) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C120 C121 C122 121.1(8) . . ?
C120 C121 H121 119.5 . . ?
C122 C121 H121 119.5 . . ?
C121 C122 C123 117.6(9) . . ?
C121 C122 H122 121.2 . . ?
C123 C122 H122 121.2 . . ?
C118 C123 C122 121.7(8) . . ?
C118 C123 H123 119.1 . . ?
C122 C123 H123 119.1 . . ?
N1 C124 H12A 109.5 . . ?
N1 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
N1 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C206 Fe2 C210 41.2(3) . . ?
C206 Fe2 C209 68.9(3) . . ?
C210 Fe2 C209 40.1(3) . . ?
C206 Fe2 C202 156.1(3) . . ?
C210 Fe2 C202 119.1(3) . . ?
C209 Fe2 C202 104.2(3) . . ?
C206 Fe2 C201 162.2(3) . . ?
C210 Fe2 C201 155.5(3) . . ?
C209 Fe2 C201 121.0(3) . . ?
C202 Fe2 C201 40.7(3) . . ?
C206 Fe2 C208 68.8(3) . . ?
C210 Fe2 C208 68.5(3) . . ?
C209 Fe2 C208 41.6(3) . . ?
C202 Fe2 C208 122.1(3) . . ?
C201 Fe2 C208 107.9(3) . . ?
C206 Fe2 C207 41.5(3) . . ?
C210 Fe2 C207 68.8(3) . . ?
C209 Fe2 C207 68.7(3) . . ?
C202 Fe2 C207 159.2(3) . . ?
C201 Fe2 C207 125.0(3) . . ?
C208 Fe2 C207 39.8(3) . . ?
C206 Fe2 C203 121.0(3) . . ?
C210 Fe2 C203 104.9(3) . . ?
C209 Fe2 C203 119.9(3) . . ?
C202 Fe2 C203 41.2(3) . . ?
C201 Fe2 C203 68.9(3) . . ?
C208 Fe2 C203 157.9(3) . . ?
C207 Fe2 C203 159.4(3) . . ?
C206 Fe2 C205 126.4(3) . . ?
C210 Fe2 C205 161.7(3) . . ?
C209 Fe2 C205 158.1(3) . . ?
C202 Fe2 C205 67.9(3) . . ?
C201 Fe2 C205 39.9(3) . . ?
C208 Fe2 C205 124.0(3) . . ?
C207 Fe2 C205 111.2(3) . . ?
C203 Fe2 C205 68.4(3) . . ?
C206 Fe2 C204 109.4(3) . . ?
C210 Fe2 C204 123.7(3) . . ?
C209 Fe2 C204 157.4(3) . . ?
C202 Fe2 C204 67.8(3) . . ?
C201 Fe2 C204 67.6(3) . . ?
C208 Fe2 C204 160.5(3) . . ?
C207 Fe2 C204 126.0(3) . . ?
C203 Fe2 C204 40.2(3) . . ?
C205 Fe2 C204 40.4(3) . . ?
C206 P2 C212 105.5(3) . . ?
C206 P2 C218 105.1(3) . . ?
C212 P2 C218 105.6(3) . . ?
C206 P2 S2 116.1(3) . . ?
C212 P2 S2 110.5(3) . . ?
C218 P2 S2 113.2(2) . . ?
C211 N2 C224 121.5(5) . . ?
C211 N2 H2N 131.7 . . ?
C224 N2 H2N 102.9 . . ?
C205 C201 C202 108.7(6) . . ?
C205 C201 C211 123.0(6) . . ?
C202 C201 C211 128.3(6) . . ?
C205 C201 Fe2 71.3(4) . . ?
C202 C201 Fe2 69.5(4) . . ?
C211 C201 Fe2 126.2(4) . . ?
C201 C202 C203 108.2(6) . . ?
C201 C202 Fe2 69.7(4) . . ?
C203 C202 Fe2 70.1(4) . . ?
C201 C202 H202 125.9 . . ?
C203 C202 H202 125.9 . . ?
Fe2 C202 H202 125.8 . . ?
C204 C203 C202 106.6(6) . . ?
C204 C203 Fe2 70.6(4) . . ?
C202 C203 Fe2 68.7(4) . . ?
C204 C203 H203 126.7 . . ?
C202 C203 H203 126.7 . . ?
Fe2 C203 H203 125.6 . . ?
C203 C204 C205 108.8(6) . . ?
C203 C204 Fe2 69.2(4) . . ?
C205 C204 Fe2 69.7(4) . . ?
C203 C204 H204 125.6 . . ?
C205 C204 H204 125.6 . . ?
Fe2 C204 H204 127.1 . . ?
C201 C205 C204 107.7(6) . . ?
C201 C205 Fe2 68.8(4) . . ?
C204 C205 Fe2 69.9(4) . . ?
C201 C205 H205 126.2 . . ?
C204 C205 H205 126.2 . . ?
Fe2 C205 H205 126.6 . . ?
C210 C206 C207 107.1(6) . . ?
C210 C206 P2 126.6(6) . . ?
C207 C206 P2 126.0(5) . . ?
C210 C206 Fe2 69.7(4) . . ?
C207 C206 Fe2 70.5(4) . . ?
P2 C206 Fe2 130.1(4) . . ?
C208 C207 C206 107.9(6) . . ?
C208 C207 Fe2 69.5(4) . . ?
C206 C207 Fe2 68.1(4) . . ?
C208 C207 H207 126.1 . . ?
C206 C207 H207 126.1 . . ?
Fe2 C207 H207 128.0 . . ?
C207 C208 C209 108.4(8) . . ?
C207 C208 Fe2 70.7(5) . . ?
C209 C208 Fe2 68.9(5) . . ?
C207 C208 H208 125.8 . . ?
C209 C208 H208 125.8 . . ?
Fe2 C208 H208 126.2 . . ?
C210 C209 C208 107.5(7) . . ?
C210 C209 Fe2 69.8(4) . . ?
C208 C209 Fe2 69.4(4) . . ?
C210 C209 H209 126.2 . . ?
C208 C209 H209 126.2 . . ?
Fe2 C209 H209 126.1 . . ?
C209 C210 C206 109.1(7) . . ?
C209 C210 Fe2 70.1(5) . . ?
C206 C210 Fe2 69.2(4) . . ?
C209 C210 H210 125.5 . . ?
C206 C210 H210 125.5 . . ?
Fe2 C210 H210 126.9 . . ?
O2 C211 N2 121.9(6) . . ?
O2 C211 C201 120.8(5) . . ?
N2 C211 C201 117.3(5) . . ?
C213 C212 C217 118.1(8) . . ?
C213 C212 P2 118.2(6) . . ?
C217 C212 P2 123.7(6) . . ?
C212 C213 C214 121.5(7) . . ?
C212 C213 H213 119.2 . . ?
C214 C213 H213 119.2 . . ?
C215 C214 C213 119.2(7) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C214 C215 C216 120.9(8) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C215 C216 C217 120.2(7) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 H216 119.9 . . ?
C216 C217 C212 120.1(7) . . ?
C216 C217 H217 120.0 . . ?
C212 C217 H217 120.0 . . ?
C219 C218 C223 119.8(7) . . ?
C219 C218 P2 119.4(6) . . ?
C223 C218 P2 120.7(5) . . ?
C218 C219 C220 119.3(8) . . ?
C218 C219 H219 120.4 . . ?
C220 C219 H219 120.4 . . ?
C221 C220 C219 119.5(8) . . ?
C221 C220 H220 120.2 . . ?
C219 C220 H220 120.2 . . ?
C220 C221 C222 121.5(8) . . ?
C220 C221 H221 119.3 . . ?
C222 C221 H221 119.3 . . ?
C223 C222 C221 120.2(8) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C222 C223 C218 119.6(8) . . ?
C222 C223 H223 120.2 . . ?
C218 C223 H223 120.2 . . ?
N2 C224 H22A 109.5 . . ?
N2 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
N2 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C105 C101 C102 C103 -1.0(8) . . . . ?
C111 C101 C102 C103 -174.6(6) . . . . ?
C101 C102 C103 C104 1.4(8) . . . . ?
C103 C104 C105 C101 0.6(9) . . . . ?
C102 C101 C105 C104 0.3(9) . . . . ?
C111 C101 C105 C104 173.3(7) . . . . ?
C118 P1 C106 C107 -0.4(8) . . . . ?
C112 P1 C106 C107 109.9(8) . . . . ?
S1 P1 C106 C107 -126.1(7) . . . . ?
C118 P1 C106 C110 -179.1(6) . . . . ?
C112 P1 C106 C110 -68.8(7) . . . . ?
S1 P1 C106 C110 55.2(7) . . . . ?
C110 C106 C107 C108 1.9(9) . . . . ?
P1 C106 C107 C108 -177.0(6) . . . . ?
C106 C107 C108 C109 -1.3(9) . . . . ?
C107 C108 C109 C110 0.2(9) . . . . ?
C107 C106 C110 C109 -1.7(9) . . . . ?
P1 C106 C110 C109 177.2(6) . . . . ?
C108 C109 C110 C106 1.0(9) . . . . ?
C124 N1 C111 O1 5.1(9) . . . . ?
C124 N1 C111 C101 -174.1(6) . . . . ?
C105 C101 C111 O1 -165.4(7) . . . . ?
C102 C101 C111 O1 6.6(10) . . . . ?
C105 C101 C111 N1 13.8(10) . . . . ?
C102 C101 C111 N1 -174.2(6) . . . . ?
C106 P1 C112 C117 -20.4(7) . . . . ?
C118 P1 C112 C117 88.7(6) . . . . ?
S1 P1 C112 C117 -147.5(5) . . . . ?
C106 P1 C112 C113 159.4(6) . . . . ?
C118 P1 C112 C113 -91.4(6) . . . . ?
S1 P1 C112 C113 32.4(6) . . . . ?
C117 C112 C113 C114 0.6(11) . . . . ?
P1 C112 C113 C114 -179.3(5) . . . . ?
C112 C113 C114 C115 -0.4(11) . . . . ?
C113 C114 C115 C116 0.4(11) . . . . ?
C114 C115 C116 C117 -0.8(11) . . . . ?
C113 C112 C117 C116 -0.9(10) . . . . ?
P1 C112 C117 C116 178.9(5) . . . . ?
C115 C116 C117 C112 1.0(10) . . . . ?
C106 P1 C118 C123 78.9(7) . . . . ?
C112 P1 C118 C123 -28.9(8) . . . . ?
S1 P1 C118 C123 -152.6(6) . . . . ?
C106 P1 C118 C119 -100.8(7) . . . . ?
C112 P1 C118 C119 151.5(6) . . . . ?
S1 P1 C118 C119 27.8(7) . . . . ?
C123 C118 C119 C120 2.1(12) . . . . ?
P1 C118 C119 C120 -178.2(6) . . . . ?
C118 C119 C120 C121 1.2(13) . . . . ?
C119 C120 C121 C122 -1.6(14) . . . . ?
C120 C121 C122 C123 -1.3(13) . . . . ?
C119 C118 C123 C122 -5.1(13) . . . . ?
P1 C118 C123 C122 175.2(6) . . . . ?
C121 C122 C123 C118 4.7(13) . . . . ?
C205 C201 C202 C203 -1.0(9) . . . . ?
C211 C201 C202 C203 -179.6(6) . . . . ?
C201 C202 C203 C204 1.2(8) . . . . ?
C202 C203 C204 C205 -1.0(8) . . . . ?
C202 C201 C205 C204 0.3(9) . . . . ?
C211 C201 C205 C204 179.1(6) . . . . ?
C203 C204 C205 C201 0.4(9) . . . . ?
C212 P2 C206 C210 67.2(7) . . . . ?
C218 P2 C206 C210 178.5(7) . . . . ?
S2 P2 C206 C210 -55.5(7) . . . . ?
C212 P2 C206 C207 -105.3(7) . . . . ?
C218 P2 C206 C207 6.0(8) . . . . ?
S2 P2 C206 C207 131.9(6) . . . . ?
C210 C206 C207 C208 2.1(8) . . . . ?
P2 C206 C207 C208 175.9(6) . . . . ?
C206 C207 C208 C209 -1.5(9) . . . . ?
C207 C208 C209 C210 0.2(9) . . . . ?
C208 C209 C210 C206 1.1(9) . . . . ?
C207 C206 C210 C209 -2.0(9) . . . . ?
P2 C206 C210 C209 -175.7(6) . . . . ?
C224 N2 C211 O2 3.0(9) . . . . ?
C224 N2 C211 C201 -178.4(6) . . . . ?
C205 C201 C211 O2 -13.7(10) . . . . ?
C202 C201 C211 O2 164.8(7) . . . . ?
C205 C201 C211 N2 167.7(6) . . . . ?
C202 C201 C211 N2 -13.8(10) . . . . ?
C206 P2 C212 C213 -177.7(6) . . . . ?
C218 P2 C212 C213 71.3(6) . . . . ?
S2 P2 C212 C213 -51.5(6) . . . . ?
C206 P2 C212 C217 -0.3(7) . . . . ?
C218 P2 C212 C217 -111.3(6) . . . . ?
S2 P2 C212 C217 125.9(5) . . . . ?
C217 C212 C213 C214 -2.2(10) . . . . ?
P2 C212 C213 C214 175.4(5) . . . . ?
C212 C213 C214 C215 -0.6(11) . . . . ?
C213 C214 C215 C216 2.8(12) . . . . ?
C214 C215 C216 C217 -2.1(12) . . . . ?
C215 C216 C217 C212 -0.8(11) . . . . ?
C213 C212 C217 C216 2.8(10) . . . . ?
P2 C212 C217 C216 -174.6(6) . . . . ?
C206 P2 C218 C219 99.8(7) . . . . ?
C212 P2 C218 C219 -148.9(6) . . . . ?
S2 P2 C218 C219 -27.9(7) . . . . ?
C206 P2 C218 C223 -80.2(7) . . . . ?
C212 P2 C218 C223 31.0(7) . . . . ?
S2 P2 C218 C223 152.0(6) . . . . ?
C223 C218 C219 C220 1.1(12) . . . . ?
P2 C218 C219 C220 -178.9(6) . . . . ?
C218 C219 C220 C221 -0.8(13) . . . . ?
C219 C220 C221 C222 1.4(14) . . . . ?
C220 C221 C222 C223 -2.2(14) . . . . ?
C221 C222 C223 C218 2.5(14) . . . . ?
C219 C218 C223 C222 -2.0(13) . . . . ?
P2 C218 C223 C222 178.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.375
_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_tf22sq
_database_code_depnum_ccdc_archive 'CCDC 1029515'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C48 H44 Cu Fe2 N2 O2 P2, B F4, 0.25(C H Cl3)
;
_chemical_formula_sum            'C48.25 H44.25 B Cl1.50 Cu F4 Fe2 N2 O2 P2'
_chemical_formula_weight         1061.27

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'
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'
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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_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                   15.4973(5)
_cell_length_b                   14.2226(4)
_cell_length_c                   20.7615(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2520(10)
_cell_angle_gamma                90.00
_cell_volume                     4575.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.96

_exptl_crystal_description       prism
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2165
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.799

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.000 0.500 89 30 ' '
2 0.585 0.194 0.755 37 1 ' '
3 0.585 0.305 0.255 37 1 ' '
4 -0.000 0.500 -0.000 89 30 ' '
5 0.415 0.694 0.745 37 1 ' '
6 0.415 0.805 0.245 37 1 ' '
_platon_squeeze_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            36503
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8979
_reflns_number_gt                7869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0512P)²+6.6326P] 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         8979
_refine_ls_number_parameters     552
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.036
_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
Cu Cu 0.764940(19) 0.76347(2) 0.322357(14) 0.02345(9) Uani 1 1 d . A .
Fe1 Fe 0.75549(2) 1.05479(3) 0.256507(18) 0.02778(10) Uani 1 1 d . . .
P1 P 0.74674(4) 0.81724(5) 0.22121(3) 0.02315(14) Uani 1 1 d . . .
O1 O 0.83225(15) 0.87691(15) 0.37243(11) 0.0465(6) Uani 1 1 d . . .
N1 N 0.7775(3) 0.9788(2) 0.44239(14) 0.0651(10) Uani 1 1 d . . .
H1N H 0.7649 1.0426 0.4518 0.078 Uiso 1 1 d R . .
C1 C 0.82225(19) 1.0365(2) 0.34090(14) 0.0355(7) Uani 1 1 d . . .
C2 C 0.7813(2) 1.1271(2) 0.34025(15) 0.0385(7) Uani 1 1 d . . .
H2 H 0.7407 1.1491 0.3703 0.046 Uiso 1 1 calc R . .
C3 C 0.8122(2) 1.1776(3) 0.28706(17) 0.0509(9) Uani 1 1 d . . .
H3 H 0.7953 1.2395 0.2749 0.061 Uiso 1 1 calc R . .
C4 C 0.8720(2) 1.1211(3) 0.25516(18) 0.0569(10) Uani 1 1 d . . .
H4 H 0.9028 1.1384 0.2179 0.068 Uiso 1 1 calc R . .
C5 C 0.87864(19) 1.0347(3) 0.28753(16) 0.0480(9) Uani 1 1 d . . .
H5 H 0.9146 0.9836 0.2759 0.058 Uiso 1 1 calc R . .
C6 C 0.70891(16) 0.93655(18) 0.21310(12) 0.0252(5) Uani 1 1 d . . .
C7 C 0.64641(17) 0.97613(19) 0.25555(14) 0.0296(6) Uani 1 1 d . . .
H7 H 0.6224 0.9458 0.2918 0.036 Uiso 1 1 calc R . .
C8 C 0.62689(19) 1.0686(2) 0.23376(16) 0.0378(7) Uani 1 1 d . . .
H8 H 0.5871 1.1106 0.2527 0.045 Uiso 1 1 calc R . .
C9 C 0.6767(2) 1.0873(2) 0.17929(15) 0.0393(7) Uani 1 1 d . . .
H9 H 0.6763 1.1443 0.1554 0.047 Uiso 1 1 calc R . .
C10 C 0.72742(19) 1.0071(2) 0.16598(13) 0.0315(6) Uani 1 1 d . . .
H10 H 0.7668 1.0010 0.1318 0.038 Uiso 1 1 calc R . .
C11 C 0.8103(2) 0.9583(2) 0.38575(14) 0.0391(7) Uani 1 1 d . . .
C12 C 0.84344(17) 0.80936(19) 0.17282(13) 0.0294(6) Uani 1 1 d . . .
C13 C 0.8412(2) 0.7989(2) 0.10653(15) 0.0394(7) Uani 1 1 d . . .
H13 H 0.7872 0.7963 0.0841 0.047 Uiso 1 1 calc R . .
C14 C 0.9175(3) 0.7922(3) 0.07231(18) 0.0517(9) Uani 1 1 d . . .
H14 H 0.9154 0.7858 0.0268 0.062 Uiso 1 1 calc R . .
C15 C 0.9954(2) 0.7947(3) 0.1047(2) 0.0581(10) Uani 1 1 d . . .
H15 H 1.0473 0.7879 0.0816 0.070 Uiso 1 1 calc R . .
C16 C 0.9990(2) 0.8072(3) 0.1715(2) 0.0555(10) Uani 1 1 d . . .
H16 H 1.0531 0.8117 0.1936 0.067 Uiso 1 1 calc R . .
C17 C 0.92323(19) 0.8129(2) 0.20503(16) 0.0428(8) Uani 1 1 d . . .
H17 H 0.9255 0.8192 0.2506 0.051 Uiso 1 1 calc R . .
C18 C 0.66486(18) 0.75323(19) 0.17416(12) 0.0277(6) Uani 1 1 d . . .
C19 C 0.58704(19) 0.7939(2) 0.15589(16) 0.0390(7) Uani 1 1 d . . .
H19 H 0.5767 0.8582 0.1656 0.047 Uiso 1 1 calc R . .
C20 C 0.5237(2) 0.7419(2) 0.12341(18) 0.0491(9) Uani 1 1 d . . .
H20 H 0.4709 0.7709 0.1106 0.059 Uiso 1 1 calc R . .
C21 C 0.5375(2) 0.6487(3) 0.10977(18) 0.0512(9) Uani 1 1 d . . .
H21 H 0.4941 0.6133 0.0878 0.061 Uiso 1 1 calc R . .
C22 C 0.6150(2) 0.6064(2) 0.12818(17) 0.0497(8) Uani 1 1 d . . .
H22 H 0.6245 0.5419 0.1187 0.060 Uiso 1 1 calc R . .
C23 C 0.6784(2) 0.6579(2) 0.16041(15) 0.0393(7) Uani 1 1 d . . .
H23 H 0.7311 0.6286 0.1732 0.047 Uiso 1 1 calc R . .
C24 C 0.7667(5) 0.9085(3) 0.4928(2) 0.0953(19) Uani 1 1 d . . .
H24A H 0.7156 0.8701 0.4827 0.143 Uiso 1 1 calc R . .
H24B H 0.7594 0.9400 0.5343 0.143 Uiso 1 1 calc R . .
H24C H 0.8179 0.8681 0.4951 0.143 Uiso 1 1 calc R . .
Fe2 Fe 0.63704(2) 0.55804(3) 0.418968(18) 0.02566(10) Uani 1 1 d . A .
P2 P 0.82447(4) 0.62664(5) 0.35038(3) 0.02283(14) Uani 1 1 d . . .
O2 O 0.64569(14) 0.79823(15) 0.36235(12) 0.0449(6) Uani 1 1 d . . .
N2 N 0.52556(19) 0.8151(2) 0.41863(16) 0.0549(8) Uani 1 1 d . . .
H2N H 0.4803 0.7933 0.4377 0.066 Uiso 1 1 d R A .
C51 C 0.56052(17) 0.6616(2) 0.38221(14) 0.0322(6) Uani 1 1 d . . .
C52 C 0.58624(18) 0.6005(2) 0.33234(14) 0.0347(6) Uani 1 1 d . A .
H52 H 0.6177 0.6181 0.2955 0.042 Uiso 1 1 calc R . .
C53 C 0.55703(19) 0.5082(2) 0.34669(16) 0.0412(7) Uani 1 1 d . . .
H53 H 0.5659 0.4536 0.3214 0.049 Uiso 1 1 calc R A .
C54 C 0.51235(18) 0.5121(2) 0.40536(15) 0.0397(7) Uani 1 1 d . A .
H54 H 0.4861 0.4604 0.4263 0.048 Uiso 1 1 calc R . .
C55 C 0.51356(17) 0.6058(2) 0.42740(15) 0.0349(7) Uani 1 1 d . A .
H55 H 0.4878 0.6283 0.4655 0.042 Uiso 1 1 calc R . .
C56 C 0.76755(16) 0.57009(18) 0.41461(13) 0.0262(5) Uani 1 1 d . A .
C57 C 0.74501(18) 0.4746(2) 0.42827(15) 0.0353(7) Uani 1 1 d . . .
H57 H 0.7590 0.4212 0.4030 0.042 Uiso 1 1 calc R A .
C58 C 0.69803(18) 0.4738(2) 0.48635(15) 0.0400(7) Uani 1 1 d . A .
H58 H 0.6747 0.4195 0.5063 0.048 Uiso 1 1 calc R . .
C59 C 0.69179(18) 0.5658(2) 0.50933(14) 0.0370(7) Uani 1 1 d . . .
H59 H 0.6641 0.5847 0.5476 0.044 Uiso 1 1 calc R A .
C60 C 0.73393(16) 0.6260(2) 0.46559(12) 0.0289(6) Uani 1 1 d . A .
H60 H 0.7390 0.6924 0.4695 0.035 Uiso 1 1 calc R . .
C61 C 0.58125(9) 0.76326(10) 0.38607(7) 0.0374(7) Uani 1 1 d . A .
C62 C 0.82889(9) 0.54509(10) 0.28298(7) 0.0328(7) Uiso 0.780(5) 1 d PR A 1
C63 C 0.89397(9) 0.55919(10) 0.23899(7) 0.0439(10) Uiso 0.780(5) 1 d PR A 1
H63 H 0.9378 0.6044 0.2476 0.053 Uiso 0.780(5) 1 calc PR A 1
C64 C 0.89487(9) 0.50717(10) 0.18233(7) 0.0547(12) Uiso 0.780(5) 1 d PR A 1
H64 H 0.9394 0.5168 0.1523 0.066 Uiso 0.780(5) 1 calc PR A 1
C65 C 0.83067(9) 0.44104(10) 0.16966(7) 0.0568(13) Uiso 0.780(5) 1 d PR A 1
H65 H 0.8313 0.4055 0.1309 0.068 Uiso 0.780(5) 1 calc PR A 1
C66 C 0.76558(9) 0.42693(10) 0.21365(7) 0.0514(10) Uiso 0.780(5) 1 d PR A 1
H66 H 0.7217 0.3817 0.2050 0.062 Uiso 0.780(5) 1 calc PR A 1
C67 C 0.76469(9) 0.47895(10) 0.27031(7) 0.0427(8) Uiso 0.780(5) 1 d PR A 1
H67 H 0.7202 0.4693 0.3004 0.051 Uiso 0.780(5) 1 calc PR A 1
C62B C 0.82795(9) 0.53540(10) 0.28469(7) 0.0328(7) Uiso 0.22 1 d PR A 2
C63B C 0.90113(9) 0.51933(10) 0.24874(7) 0.0439(10) Uiso 0.22 1 d PR A 2
H63B H 0.9523 0.5543 0.2574 0.053 Uiso 0.220(5) 1 calc PR A 2
C64B C 0.89940(9) 0.45212(10) 0.20012(7) 0.058(5) Uiso 0.220(5) 1 d PR A 2
H64B H 0.9494 0.4411 0.1756 0.070 Uiso 0.220(5) 1 calc PR A 2
C65B C 0.82450(9) 0.40099(10) 0.18745(7) 0.030(3) Uiso 0.220(5) 1 d PR A 2
H65B H 0.8233 0.3551 0.1542 0.036 Uiso 0.220(5) 1 calc PR A 2
C66B C 0.75132(9) 0.41706(10) 0.22339(7) 0.0514(10) Uiso 0.22 1 d PR A 2
H66B H 0.7001 0.3821 0.2147 0.062 Uiso 0.220(5) 1 calc PR A 2
C67B C 0.75305(9) 0.48427(10) 0.27201(7) 0.0427(8) Uiso 0.22 1 d PR A 2
H67B H 0.7030 0.4953 0.2966 0.051 Uiso 0.220(5) 1 calc PR A 2
C68 C 0.93555(16) 0.62917(19) 0.38227(12) 0.0254(5) Uani 1 1 d . A .
C69 C 0.9766(2) 0.5480(2) 0.40389(16) 0.0400(7) Uani 1 1 d . . .
H69 H 0.9481 0.4890 0.4000 0.048 Uiso 1 1 calc R A .
C70 C 1.0593(2) 0.5527(2) 0.43127(17) 0.0448(8) Uani 1 1 d . A .
H70 H 1.0867 0.4971 0.4466 0.054 Uiso 1 1 calc R . .
C71 C 1.10110(18) 0.6369(3) 0.43621(16) 0.0426(8) Uani 1 1 d . . .
H71 H 1.1581 0.6394 0.4538 0.051 Uiso 1 1 calc R A .
C72 C 1.0612(2) 0.7178(3) 0.41589(18) 0.0493(9) Uani 1 1 d . A .
H72 H 1.0901 0.7765 0.4202 0.059 Uiso 1 1 calc R . .
C73 C 0.97785(18) 0.7141(2) 0.38874(15) 0.0375(7) Uani 1 1 d . . .
H73 H 0.9502 0.7704 0.3747 0.045 Uiso 1 1 calc R A .
C74 C 0.5359(3) 0.9162(3) 0.4262(3) 0.0824(16) Uani 1 1 d . A .
H74A H 0.5938 0.9299 0.4438 0.124 Uiso 1 1 calc R . .
H74B H 0.4926 0.9400 0.4559 0.124 Uiso 1 1 calc R . .
H74C H 0.5282 0.9470 0.3843 0.124 Uiso 1 1 calc R . .
B1 B 0.6865(3) 0.3108(3) 0.0171(2) 0.0543(11) Uani 0.50 1 d PD B 1
F1 F 0.7694(4) 0.3279(5) 0.0102(5) 0.0627(19) Uani 0.50 1 d PD B 1
F2 F 0.6385(5) 0.3807(5) -0.0097(4) 0.088(3) Uani 0.50 1 d PD B 1
F3 F 0.6702(6) 0.2490(5) -0.0408(4) 0.123(3) Uani 0.50 1 d PD B 1
F4 F 0.6588(4) 0.2583(5) 0.0613(4) 0.089(2) Uani 0.50 1 d PD B 1
B1B B 0.6865(3) 0.3108(3) 0.0171(2) 0.0543(11) Uani 0.50 1 d PD C 2
F1B F 0.7585(6) 0.2993(10) -0.0102(6) 0.147(6) Uani 0.50 1 d PD C 2
F2B F 0.6580(6) 0.4003(5) 0.0247(7) 0.146(5) Uani 0.50 1 d PD C 2
F3B F 0.6223(3) 0.2495(4) 0.0052(4) 0.0788(17) Uani 0.50 1 d PD C 2
F4B F 0.7014(8) 0.2906(8) 0.0836(3) 0.166(5) Uani 0.50 1 d PD C 2


_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
Cu O2 2.101(2) . ?
Cu O1 2.174(2) . ?
Cu P2 2.2258(7) . ?
Cu P1 2.2468(7) . ?
Fe1 C5 2.021(3) . ?
Fe1 C7 2.027(3) . ?
Fe1 C1 2.032(3) . ?
Fe1 C6 2.033(3) . ?
Fe1 C10 2.036(3) . ?
Fe1 C4 2.038(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C3 2.050(3) . ?
Fe1 C2 2.052(3) . ?
P1 C6 1.802(3) . ?
P1 C12 1.826(3) . ?
P1 C18 1.827(3) . ?
O1 C11 1.240(4) . ?
N1 C11 1.324(4) . ?
N1 C24 1.460(5) . ?
N1 H1N 0.9486 . ?
C1 C5 1.426(5) . ?
C1 C2 1.436(4) . ?
C1 C11 1.465(4) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.435(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.421(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.384(4) . ?
C12 C17 1.394(4) . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 C23 1.402(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Fe2 C60 2.016(3) . ?
Fe2 C51 2.029(3) . ?
Fe2 C56 2.034(3) . ?
Fe2 C52 2.039(3) . ?
Fe2 C55 2.042(3) . ?
Fe2 C59 2.045(3) . ?
Fe2 C53 2.052(3) . ?
Fe2 C54 2.053(3) . ?
Fe2 C58 2.057(3) . ?
Fe2 C57 2.057(3) . ?
P2 C56 1.804(3) . ?
P2 C62 1.8200(15) . ?
P2 C68 1.831(3) . ?
P2 C62B 1.8842(16) . ?
O2 C61 1.228(2) . ?
N2 C61 1.331(3) . ?
N2 C74 1.455(5) . ?
N2 H2N 0.8706 . ?
C51 C52 1.416(4) . ?
C51 C55 1.438(4) . ?
C51 C61 1.483(3) . ?
C52 C53 1.422(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.415(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.409(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.431(4) . ?
C56 C57 1.433(4) . ?
C57 C58 1.422(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C62B C63B 1.3900 . ?
C62B C67B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B H67B 0.9500 . ?
C68 C73 1.380(4) . ?
C68 C69 1.388(4) . ?
C69 C70 1.393(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.364(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.400(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
B1 F4 1.266(6) . ?
B1 F1 1.318(8) . ?
B1 F2 1.353(7) . ?
B1 F3 1.506(8) . ?

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
O2 Cu O1 93.06(9) . . ?
O2 Cu P2 117.74(6) . . ?
O1 Cu P2 109.40(6) . . ?
O2 Cu P1 101.29(7) . . ?
O1 Cu P1 104.10(7) . . ?
P2 Cu P1 125.79(3) . . ?
C5 Fe1 C7 134.95(14) . . ?
C5 Fe1 C1 41.21(13) . . ?
C7 Fe1 C1 110.28(12) . . ?
C5 Fe1 C6 110.35(13) . . ?
C7 Fe1 C6 41.50(11) . . ?
C1 Fe1 C6 116.46(11) . . ?
C5 Fe1 C10 115.35(13) . . ?
C7 Fe1 C10 69.25(12) . . ?
C1 Fe1 C10 147.97(12) . . ?
C6 Fe1 C10 41.29(10) . . ?
C5 Fe1 C4 40.44(16) . . ?
C7 Fe1 C4 173.90(15) . . ?
C1 Fe1 C4 68.68(14) . . ?
C6 Fe1 C4 133.06(15) . . ?
C10 Fe1 C4 108.24(14) . . ?
C5 Fe1 C9 145.54(14) . . ?
C7 Fe1 C9 68.53(12) . . ?
C1 Fe1 C9 171.15(13) . . ?
C6 Fe1 C9 68.89(11) . . ?
C10 Fe1 C9 40.59(12) . . ?
C4 Fe1 C9 113.47(14) . . ?
C5 Fe1 C8 174.05(14) . . ?
C7 Fe1 C8 40.82(11) . . ?
C1 Fe1 C8 133.30(13) . . ?
C6 Fe1 C8 69.06(11) . . ?
C10 Fe1 C8 68.39(13) . . ?
C4 Fe1 C8 144.19(15) . . ?
C9 Fe1 C8 40.24(13) . . ?
C5 Fe1 C3 68.10(16) . . ?
C7 Fe1 C3 145.59(14) . . ?
C1 Fe1 C3 68.63(13) . . ?
C6 Fe1 C3 171.05(13) . . ?
C10 Fe1 C3 130.62(13) . . ?
C4 Fe1 C3 40.20(16) . . ?
C9 Fe1 C3 107.09(13) . . ?
C8 Fe1 C3 113.45(14) . . ?
C5 Fe1 C2 68.62(13) . . ?
C7 Fe1 C2 115.61(13) . . ?
C1 Fe1 C2 41.17(12) . . ?
C6 Fe1 C2 148.33(12) . . ?
C10 Fe1 C2 169.38(12) . . ?
C4 Fe1 C2 67.86(15) . . ?
C9 Fe1 C2 130.72(13) . . ?
C8 Fe1 C2 108.57(13) . . ?
C3 Fe1 C2 40.20(13) . . ?
C6 P1 C12 106.00(12) . . ?
C6 P1 C18 101.45(12) . . ?
C12 P1 C18 104.12(13) . . ?
C6 P1 Cu 116.21(9) . . ?
C12 P1 Cu 113.93(9) . . ?
C18 P1 Cu 113.68(9) . . ?
C11 O1 Cu 132.0(2) . . ?
C11 N1 C24 122.5(3) . . ?
C11 N1 H1N 118.6 . . ?
C24 N1 H1N 118.7 . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 C11 124.6(3) . . ?
C2 C1 C11 128.7(3) . . ?
C5 C1 Fe1 68.99(17) . . ?
C2 C1 Fe1 70.16(16) . . ?
C11 C1 Fe1 125.2(2) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 69.83(18) . . ?
C1 C2 Fe1 68.67(16) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 127.0 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.43(19) . . ?
C2 C3 Fe1 69.98(17) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.4 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 69.15(18) . . ?
C3 C4 Fe1 70.37(19) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe1 70.4(2) . . ?
C1 C5 Fe1 69.80(17) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 106.9(2) . . ?
C10 C6 P1 130.7(2) . . ?
C7 C6 P1 122.2(2) . . ?
C10 C6 Fe1 69.48(15) . . ?
C7 C6 Fe1 69.03(15) . . ?
P1 C6 Fe1 128.75(13) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 70.37(16) . . ?
C6 C7 Fe1 69.47(15) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 69.85(17) . . ?
C7 C8 Fe1 68.81(15) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.7(3) . . ?
C8 C9 Fe1 69.90(16) . . ?
C10 C9 Fe1 69.30(15) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe1 70.11(16) . . ?
C6 C10 Fe1 69.23(15) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 N1 121.1(3) . . ?
O1 C11 C1 121.9(3) . . ?
N1 C11 C1 117.0(3) . . ?
C13 C12 C17 118.9(3) . . ?
C13 C12 P1 123.4(2) . . ?
C17 C12 P1 117.6(2) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 118.8(3) . . ?
C19 C18 P1 122.0(2) . . ?
C23 C18 P1 119.1(2) . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C60 Fe2 C51 104.80(12) . . ?
C60 Fe2 C56 41.40(11) . . ?
C51 Fe2 C56 119.72(11) . . ?
C60 Fe2 C52 123.43(12) . . ?
C51 Fe2 C52 40.74(12) . . ?
C56 Fe2 C52 107.52(11) . . ?
C60 Fe2 C55 119.27(12) . . ?
C51 Fe2 C55 41.38(11) . . ?
C56 Fe2 C55 155.59(12) . . ?
C52 Fe2 C55 68.44(12) . . ?
C60 Fe2 C59 40.88(11) . . ?
C51 Fe2 C59 122.22(13) . . ?
C56 Fe2 C59 69.10(11) . . ?
C52 Fe2 C59 159.69(13) . . ?
C55 Fe2 C59 105.92(13) . . ?
C60 Fe2 C53 161.58(12) . . ?
C51 Fe2 C53 68.70(13) . . ?
C56 Fe2 C53 125.60(12) . . ?
C52 Fe2 C53 40.67(13) . . ?
C55 Fe2 C53 67.99(13) . . ?
C59 Fe2 C53 157.15(13) . . ?
C60 Fe2 C54 155.17(12) . . ?
C51 Fe2 C54 68.82(12) . . ?
C56 Fe2 C54 162.63(13) . . ?
C52 Fe2 C54 68.20(12) . . ?
C55 Fe2 C54 40.25(13) . . ?
C59 Fe2 C54 120.91(12) . . ?
C53 Fe2 C54 40.33(13) . . ?
C60 Fe2 C58 68.07(12) . . ?
C51 Fe2 C58 159.22(13) . . ?
C56 Fe2 C58 68.69(11) . . ?
C52 Fe2 C58 159.29(14) . . ?
C55 Fe2 C58 123.59(12) . . ?
C59 Fe2 C58 39.84(13) . . ?
C53 Fe2 C58 123.88(14) . . ?
C54 Fe2 C58 108.98(12) . . ?
C60 Fe2 C57 68.65(12) . . ?
C51 Fe2 C57 157.15(11) . . ?
C56 Fe2 C57 40.99(11) . . ?
C52 Fe2 C57 123.44(13) . . ?
C55 Fe2 C57 161.06(12) . . ?
C59 Fe2 C57 67.96(13) . . ?
C53 Fe2 C57 110.28(13) . . ?
C54 Fe2 C57 126.18(13) . . ?
C58 Fe2 C57 40.45(13) . . ?
C56 P2 C62 108.14(11) . . ?
C56 P2 C68 102.27(12) . . ?
C62 P2 C68 103.86(10) . . ?
C56 P2 C62B 104.49(10) . . ?
C62 P2 C62B 4.0 . . ?
C68 P2 C62B 103.51(10) . . ?
C56 P2 Cu 112.12(9) . . ?
C62 P2 Cu 112.24(5) . . ?
C68 P2 Cu 117.28(9) . . ?
C62B P2 Cu 115.54(5) . . ?
C61 O2 Cu 142.46(16) . . ?
C61 N2 C74 122.1(3) . . ?
C61 N2 H2N 124.8 . . ?
C74 N2 H2N 113.0 . . ?
C52 C51 C55 107.0(3) . . ?
C52 C51 C61 125.0(2) . . ?
C55 C51 C61 127.9(3) . . ?
C52 C51 Fe2 69.99(16) . . ?
C55 C51 Fe2 69.77(16) . . ?
C61 C51 Fe2 124.27(17) . . ?
C51 C52 C53 108.5(3) . . ?
C51 C52 Fe2 69.28(16) . . ?
C53 C52 Fe2 70.17(17) . . ?
C51 C52 H52 125.7 . . ?
C53 C52 H52 125.7 . . ?
Fe2 C52 H52 126.4 . . ?
C54 C53 C52 107.9(3) . . ?
C54 C53 Fe2 69.89(17) . . ?
C52 C53 Fe2 69.16(16) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe2 C53 H53 126.5 . . ?
C55 C54 C53 108.3(3) . . ?
C55 C54 Fe2 69.42(16) . . ?
C53 C54 Fe2 69.78(16) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 126.5 . . ?
C54 C55 C51 108.2(3) . . ?
C54 C55 Fe2 70.32(17) . . ?
C51 C55 Fe2 68.85(15) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.5 . . ?
C60 C56 C57 106.7(2) . . ?
C60 C56 P2 119.4(2) . . ?
C57 C56 P2 134.0(2) . . ?
C60 C56 Fe2 68.63(14) . . ?
C57 C56 Fe2 70.39(15) . . ?
P2 C56 Fe2 124.98(13) . . ?
C58 C57 C56 107.9(3) . . ?
C58 C57 Fe2 69.74(17) . . ?
C56 C57 Fe2 68.62(15) . . ?
C58 C57 H57 126.1 . . ?
C56 C57 H57 126.1 . . ?
Fe2 C57 H57 127.1 . . ?
C59 C58 C57 108.8(3) . . ?
C59 C58 Fe2 69.64(16) . . ?
C57 C58 Fe2 69.80(15) . . ?
C59 C58 H58 125.6 . . ?
C57 C58 H58 125.6 . . ?
Fe2 C58 H58 126.5 . . ?
C58 C59 C60 108.1(3) . . ?
C58 C59 Fe2 70.52(17) . . ?
C60 C59 Fe2 68.45(15) . . ?
C58 C59 H59 125.9 . . ?
C60 C59 H59 125.9 . . ?
Fe2 C59 H59 126.6 . . ?
C59 C60 C56 108.5(3) . . ?
C59 C60 Fe2 70.67(16) . . ?
C56 C60 Fe2 69.97(15) . . ?
C59 C60 H60 125.7 . . ?
C56 C60 H60 125.7 . . ?
Fe2 C60 H60 125.2 . . ?
O2 C61 N2 121.4(2) . . ?
O2 C61 C51 123.38(18) . . ?
N2 C61 C51 115.20(19) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 P2 117.0 . . ?
C67 C62 P2 122.5 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C63B C62B C67B 120.0 . . ?
C63B C62B P2 122.6 . . ?
C67B C62B P2 117.4 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C67B C62B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C62B C67B H67B 120.0 . . ?
C73 C68 C69 118.9(2) . . ?
C73 C68 P2 119.5(2) . . ?
C69 C68 P2 121.4(2) . . ?
C68 C69 C70 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 120.3(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 119.9(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 C72 120.3(3) . . ?
C68 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F4 B1 F1 122.4(6) . . ?
F4 B1 F2 122.6(6) . . ?
F1 B1 F2 110.4(5) . . ?
F4 B1 F3 100.4(6) . . ?
F1 B1 F3 99.6(6) . . ?
F2 B1 F3 91.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.070

# start Validation Reply Form

_vrf_CHEMW03_tf22sq              
;
PROBLEM: The ratio of given/expected molecular weight as calculated
 from the _atom_site* data lies outside the range 0.95 <> 1.05
           From the CIF: _cell_formula_units_Z  4
           From the CIF: _chemical_formula_weight 1061.27
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   48.00  576.53
           H         1.01   44.00   44.35
           N        14.01    2.00   28.01
           O        16.00    2.00   32.00
           F        19.00    4.00   75.99
           P        30.97    2.00   61.95
           Cl       35.45    0.00    0.00
           Fe       55.85    2.00  111.69
           Cu       63.55    1.00   63.55
           B        10.81    1.00   10.81
           Calculated formula weight 1004.88
RESPONSE: The formula includes the disordered solvent (0.25 CHCl3
 per one molecule of the complex), which was modelled by PLATON/SQUEEZE.
;

_vrf_PLAT051_tf22sq              
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by 6.82 Perc.
RESPONSE: The quoted formula includes disordered solvent, which was
 modelled by PLATON/SQUEEZE.
;

_vrf_PLAT201_tf22sq              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6
RESPONSE: One of the phenyl rings was found to be disordered and was
 modeled over two positions with isotropic displacement parameters
 for the carbon atoms.
;
####################################################################### 
# 
# 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_tf56
_database_code_depnum_ccdc_archive 'CCDC 1029516'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Cu Fe2 N2 P2 S2, B F4, 2 (C H Cl3)'
_chemical_formula_sum            'C52 H50 B Cl6 Cu F4 Fe2 N2 P2 S2'
_chemical_formula_weight         1303.75

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   15.1921(4)
_cell_length_b                   16.1101(3)
_cell_length_c                   22.5908(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6860(10)
_cell_angle_gamma                90.00
_cell_volume                     5510.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_T_max  0.7157

_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            65566
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12652
_reflns_number_gt                10679
_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)+(0.0411P)²+8.0032P] 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         12652
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_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
Cu Cu 0.753064(16) 0.144823(15) 0.987279(10) 0.01514(6) Uani 1 1 d . . .
Fe1 Fe 0.88216(2) 0.05539(2) 1.160382(14) 0.02339(8) Uani 1 1 d . . .
S1 S 0.88185(4) 0.06023(3) 0.98595(2) 0.02044(11) Uani 1 1 d . . .
P1 P 0.76282(3) 0.20697(3) 1.07846(2) 0.01510(10) Uani 1 1 d . . .
N1 N 0.87009(13) -0.09494(12) 1.02148(9) 0.0251(4) Uani 1 1 d . . .
C1 C 0.94387(15) -0.00170(14) 1.09457(10) 0.0233(5) Uani 1 1 d . . .
C2 C 0.9502(2) -0.05060(18) 1.14839(11) 0.0387(7) Uani 1 1 d . . .
H2 H 0.9280 -0.1052 1.1527 0.046 Uiso 1 1 calc R . .
C3 C 0.9958(2) -0.0022(2) 1.19379(12) 0.0499(9) Uani 1 1 d . . .
H3 H 1.0096 -0.0193 1.2337 0.060 Uiso 1 1 calc R . .
C4 C 1.01698(18) 0.0757(2) 1.16972(13) 0.0453(8) Uani 1 1 d . . .
H4 H 1.0475 0.1197 1.1906 0.054 Uiso 1 1 calc R . .
C5 C 0.98473(15) 0.07678(17) 1.10908(11) 0.0293(5) Uani 1 1 d . . .
H5 H 0.9894 0.1219 1.0825 0.035 Uiso 1 1 calc R . .
C6 C 0.78107(14) 0.13688(14) 1.14046(9) 0.0212(4) Uani 1 1 d . . .
C7 C 0.74918(16) 0.05355(16) 1.13938(12) 0.0302(5) Uani 1 1 d . . .
H7 H 0.7196 0.0262 1.1062 0.036 Uiso 1 1 calc R . .
C8 C 0.7695(2) 0.0186(2) 1.19675(14) 0.0461(8) Uani 1 1 d . . .
H8 H 0.7553 -0.0360 1.2086 0.055 Uiso 1 1 calc R . .
C9 C 0.8148(2) 0.0792(2) 1.23309(11) 0.0452(8) Uani 1 1 d . . .
H9 H 0.8366 0.0720 1.2734 0.054 Uiso 1 1 calc R . .
C10 C 0.82210(18) 0.15262(18) 1.19908(10) 0.0328(6) Uani 1 1 d . . .
H10 H 0.8492 0.2031 1.2126 0.039 Uiso 1 1 calc R . .
C11 C 0.89693(14) -0.01890(13) 1.03627(9) 0.0195(4) Uani 1 1 d . . .
C12 C 0.66382(14) 0.26213(14) 1.09761(9) 0.0194(4) Uani 1 1 d . . .
C13 C 0.60711(15) 0.22997(16) 1.13764(10) 0.0263(5) Uani 1 1 d . . .
H13 H 0.6220 0.1800 1.1584 0.032 Uiso 1 1 calc R . .
C14 C 0.52872(17) 0.27112(18) 1.14719(12) 0.0336(6) Uani 1 1 d . . .
H14 H 0.4904 0.2489 1.1744 0.040 Uiso 1 1 calc R . .
C15 C 0.50650(17) 0.34400(18) 1.11731(12) 0.0354(6) Uani 1 1 d . . .
H15 H 0.4528 0.3716 1.1237 0.042 Uiso 1 1 calc R . .
C16 C 0.56270(17) 0.37679(17) 1.07797(12) 0.0337(6) Uani 1 1 d . . .
H16 H 0.5479 0.4272 1.0578 0.040 Uiso 1 1 calc R . .
C17 C 0.64074(16) 0.33597(15) 1.06806(11) 0.0267(5) Uani 1 1 d . . .
H17 H 0.6788 0.3586 1.0409 0.032 Uiso 1 1 calc R . .
C18 C 0.84970(14) 0.28434(13) 1.09245(10) 0.0208(4) Uani 1 1 d . . .
C19 C 0.92123(15) 0.28400(15) 1.05796(11) 0.0269(5) Uani 1 1 d . . .
H19 H 0.9239 0.2442 1.0271 0.032 Uiso 1 1 calc R . .
C20 C 0.98904(18) 0.34160(17) 1.06834(15) 0.0399(7) Uani 1 1 d . . .
H20 H 1.0382 0.3405 1.0449 0.048 Uiso 1 1 calc R . .
C21 C 0.9850(2) 0.40006(17) 1.11237(15) 0.0453(8) Uani 1 1 d . . .
H21 H 1.0313 0.4394 1.1193 0.054 Uiso 1 1 calc R . .
C22 C 0.9138(2) 0.40174(18) 1.14650(15) 0.0473(8) Uani 1 1 d . . .
H22 H 0.9110 0.4425 1.1767 0.057 Uiso 1 1 calc R . .
C23 C 0.84647(19) 0.34414(17) 1.13696(12) 0.0356(6) Uani 1 1 d . . .
H23 H 0.7978 0.3453 1.1608 0.043 Uiso 1 1 calc R . .
C24 C 0.81166(17) -0.10981(17) 0.96748(12) 0.0331(6) Uani 1 1 d . . .
H24A H 0.7715 -0.0626 0.9605 0.050 Uiso 1 1 calc R . .
H24B H 0.7772 -0.1604 0.9724 0.050 Uiso 1 1 calc R . .
H24C H 0.8472 -0.1163 0.9335 0.050 Uiso 1 1 calc R . .
C25 C 0.9045(2) -0.17156(16) 1.05077(14) 0.0386(6) Uani 1 1 d . . .
H25A H 0.9630 -0.1608 1.0707 0.058 Uiso 1 1 calc R . .
H25B H 0.9088 -0.2152 1.0209 0.058 Uiso 1 1 calc R . .
H25C H 0.8643 -0.1895 1.0801 0.058 Uiso 1 1 calc R . .
Fe2 Fe 0.63903(2) 0.058061(19) 0.812526(13) 0.01975(8) Uani 1 1 d . . .
S2 S 0.62701(4) 0.05549(4) 0.98702(2) 0.02374(12) Uani 1 1 d . . .
P2 P 0.75433(3) 0.20749(3) 0.89767(2) 0.01434(10) Uani 1 1 d . . .
N2 N 0.47509(13) 0.12620(12) 0.94939(9) 0.0246(4) Uani 1 1 d . . .
C51 C 0.54445(15) 0.05282(14) 0.87308(10) 0.0214(4) Uani 1 1 d . . .
C52 C 0.51175(16) 0.09419(15) 0.81911(10) 0.0260(5) Uani 1 1 d . . .
H52 H 0.4904 0.1496 0.8160 0.031 Uiso 1 1 calc R . .
C53 C 0.51710(17) 0.03750(16) 0.77152(11) 0.0306(5) Uani 1 1 d . . .
H53 H 0.4992 0.0483 0.7310 0.037 Uiso 1 1 calc R . .
C54 C 0.55383(18) -0.03840(15) 0.79477(11) 0.0302(5) Uani 1 1 d . . .
H54 H 0.5643 -0.0869 0.7725 0.036 Uiso 1 1 calc R . .
C55 C 0.57195(16) -0.02866(14) 0.85692(10) 0.0251(5) Uani 1 1 d . . .
H55 H 0.5979 -0.0692 0.8834 0.030 Uiso 1 1 calc R . .
C56 C 0.74060(15) 0.13765(13) 0.83518(9) 0.0198(4) Uani 1 1 d . . .
C57 C 0.70231(17) 0.15450(15) 0.77598(10) 0.0270(5) Uani 1 1 d . . .
H57 H 0.6763 0.2054 0.7624 0.032 Uiso 1 1 calc R . .
C58 C 0.71042(19) 0.08152(17) 0.74156(10) 0.0340(6) Uani 1 1 d . . .
H58 H 0.6903 0.0750 0.7009 0.041 Uiso 1 1 calc R . .
C59 C 0.75367(17) 0.01996(17) 0.77819(11) 0.0319(5) Uani 1 1 d . . .
H59 H 0.7677 -0.0346 0.7661 0.038 Uiso 1 1 calc R . .
C60 C 0.77249(15) 0.05376(14) 0.83599(10) 0.0237(5) Uani 1 1 d . . .
H60 H 0.8011 0.0258 0.8692 0.028 Uiso 1 1 calc R . .
C61 C 0.54389(14) 0.08268(13) 0.93475(10) 0.0198(4) Uani 1 1 d . . .
C62 C 0.85435(13) 0.26348(13) 0.88168(9) 0.0176(4) Uani 1 1 d . . .
C63 C 0.90955(15) 0.23807(15) 0.83869(10) 0.0243(5) Uani 1 1 d . . .
H63 H 0.8949 0.1904 0.8152 0.029 Uiso 1 1 calc R . .
C64 C 0.98640(16) 0.28281(17) 0.83025(12) 0.0332(6) Uani 1 1 d . . .
H64 H 1.0236 0.2656 0.8007 0.040 Uiso 1 1 calc R . .
C65 C 1.00871(17) 0.35183(17) 0.86444(13) 0.0367(6) Uani 1 1 d . . .
H65 H 1.0614 0.3815 0.8588 0.044 Uiso 1 1 calc R . .
C66 C 0.95428(18) 0.37751(18) 0.90682(13) 0.0375(6) Uani 1 1 d . . .
H66 H 0.9694 0.4252 0.9302 0.045 Uiso 1 1 calc R . .
C67 C 0.87743(16) 0.33404(15) 0.91550(11) 0.0273(5) Uani 1 1 d . . .
H67 H 0.8402 0.3524 0.9447 0.033 Uiso 1 1 calc R . .
C68 C 0.66899(14) 0.28529(13) 0.88130(9) 0.0182(4) Uani 1 1 d . . .
C69 C 0.59818(14) 0.28974(13) 0.91653(10) 0.0205(4) Uani 1 1 d . . .
H69 H 0.5967 0.2542 0.9500 0.025 Uiso 1 1 calc R . .
C70 C 0.52964(15) 0.34543(15) 0.90339(11) 0.0263(5) Uani 1 1 d . . .
H70 H 0.4812 0.3473 0.9275 0.032 Uiso 1 1 calc R . .
C71 C 0.53188(16) 0.39827(16) 0.85511(11) 0.0295(5) Uani 1 1 d . . .
H71 H 0.4847 0.4360 0.8458 0.035 Uiso 1 1 calc R . .
C72 C 0.60309(17) 0.39603(16) 0.82049(11) 0.0307(5) Uani 1 1 d . . .
H72 H 0.6051 0.4330 0.7879 0.037 Uiso 1 1 calc R . .
C73 C 0.67142(15) 0.34003(15) 0.83325(10) 0.0252(5) Uani 1 1 d . . .
H73 H 0.7200 0.3388 0.8093 0.030 Uiso 1 1 calc R . .
C74 C 0.47175(19) 0.16327(17) 1.00832(12) 0.0355(6) Uani 1 1 d . . .
H74A H 0.4422 0.1250 1.0340 0.053 Uiso 1 1 calc R . .
H74B H 0.4388 0.2156 1.0048 0.053 Uiso 1 1 calc R . .
H74C H 0.5320 0.1740 1.0256 0.053 Uiso 1 1 calc R . .
C75 C 0.39157(16) 0.13480(18) 0.91211(13) 0.0368(6) Uani 1 1 d . . .
H75A H 0.3880 0.1905 0.8946 0.055 Uiso 1 1 calc R . .
H75B H 0.3419 0.1265 0.9365 0.055 Uiso 1 1 calc R . .
H75C H 0.3892 0.0932 0.8804 0.055 Uiso 1 1 calc R . .
C80 C 0.25945(17) 0.43137(15) 0.00406(12) 0.0307(5) Uani 1 1 d . . .
H80 H 0.2849 0.4124 -0.0331 0.037 Uiso 1 1 calc R . .
Cl81 Cl 0.16024(6) 0.48379(6) -0.01556(4) 0.0586(2) Uani 1 1 d . . .
Cl82 Cl 0.24148(7) 0.34417(5) 0.04779(4) 0.0627(3) Uani 1 1 d . . .
Cl83 Cl 0.33564(5) 0.49798(5) 0.04253(4) 0.0512(2) Uani 1 1 d . . .
C90 C 0.24694(18) 0.27210(19) 0.21561(13) 0.0396(6) Uani 1 1 d . . .
H90 H 0.2511 0.2460 0.2559 0.048 Uiso 1 1 calc R . .
Cl91 Cl 0.27329(8) 0.19697(5) 0.16363(4) 0.0679(3) Uani 1 1 d . . .
Cl92 Cl 0.14017(6) 0.30969(8) 0.20023(6) 0.0839(4) Uani 1 1 d . . .
Cl93 Cl 0.32350(6) 0.35279(6) 0.21588(5) 0.0724(3) Uani 1 1 d . . .
B1 B 0.2791(2) 0.3511(3) 0.85090(16) 0.0479(9) Uani 1 1 d . . .
F1 F 0.2671(2) 0.30589(14) 0.89943(10) 0.0902(9) Uani 1 1 d . . .
F2 F 0.34355(13) 0.31499(18) 0.81857(9) 0.0751(7) Uani 1 1 d . . .
F3 F 0.30980(18) 0.42966(15) 0.86889(11) 0.0781(7) Uani 1 1 d . . .
F4 F 0.20403(14) 0.36038(17) 0.81263(11) 0.0761(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu P2 2.2636(5) . ?
Cu P1 2.2841(6) . ?
Cu S1 2.3866(6) . ?
Cu S2 2.3952(6) . ?
Fe1 C2 2.026(3) . ?
Fe1 C7 2.037(3) . ?
Fe1 C1 2.040(2) . ?
Fe1 C9 2.041(3) . ?
Fe1 C6 2.043(2) . ?
Fe1 C10 2.045(2) . ?
Fe1 C8 2.045(3) . ?
Fe1 C5 2.046(2) . ?
Fe1 C3 2.048(3) . ?
Fe1 C4 2.068(3) . ?
S1 C11 1.711(2) . ?
P1 C6 1.803(2) . ?
P1 C18 1.824(2) . ?
P1 C12 1.829(2) . ?
N1 C11 1.325(3) . ?
N1 C24 1.469(3) . ?
N1 C25 1.476(3) . ?
C1 C5 1.435(4) . ?
C1 C2 1.445(3) . ?
C1 C11 1.472(3) . ?
C2 C3 1.423(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.427(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.424(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.395(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Fe2 C53 2.029(2) . ?
Fe2 C52 2.036(2) . ?
Fe2 C57 2.037(2) . ?
Fe2 C56 2.039(2) . ?
Fe2 C55 2.040(2) . ?
Fe2 C54 2.041(2) . ?
Fe2 C58 2.043(2) . ?
Fe2 C60 2.055(2) . ?
Fe2 C59 2.057(3) . ?
Fe2 C51 2.065(2) . ?
S2 C61 1.714(2) . ?
P2 C56 1.804(2) . ?
P2 C68 1.820(2) . ?
P2 C62 1.828(2) . ?
N2 C61 1.323(3) . ?
N2 C74 1.464(3) . ?
N2 C75 1.471(3) . ?
C51 C55 1.434(3) . ?
C51 C52 1.442(3) . ?
C51 C61 1.474(3) . ?
C52 C53 1.418(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.426(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.417(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.435(3) . ?
C56 C57 1.440(3) . ?
C57 C58 1.420(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.418(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.422(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.395(3) . ?
C62 C67 1.398(3) . ?
C63 C64 1.398(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.389(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.391(3) . ?
C68 C73 1.401(3) . ?
C69 C70 1.388(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C80 Cl82 1.751(3) . ?
C80 Cl81 1.753(3) . ?
C80 Cl83 1.756(3) . ?
C80 H80 1.0000 . ?
C90 Cl92 1.740(3) . ?
C90 Cl93 1.744(3) . ?
C90 Cl91 1.755(3) . ?
C90 H90 1.0000 . ?
B1 F1 1.341(4) . ?
B1 F4 1.382(4) . ?
B1 F2 1.396(4) . ?
B1 F3 1.398(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu P1 127.32(2) . . ?
P2 Cu S1 100.17(2) . . ?
P1 Cu S1 105.59(2) . . ?
P2 Cu S2 109.33(2) . . ?
P1 Cu S2 104.98(2) . . ?
S1 Cu S2 108.24(2) . . ?
C2 Fe1 C7 117.64(12) . . ?
C2 Fe1 C1 41.64(10) . . ?
C7 Fe1 C1 109.25(10) . . ?
C2 Fe1 C9 124.12(12) . . ?
C7 Fe1 C9 68.73(12) . . ?
C1 Fe1 C9 164.04(12) . . ?
C2 Fe1 C6 153.52(11) . . ?
C7 Fe1 C6 40.94(10) . . ?
C1 Fe1 C6 120.74(9) . . ?
C9 Fe1 C6 68.84(9) . . ?
C2 Fe1 C10 162.43(10) . . ?
C7 Fe1 C10 69.02(11) . . ?
C1 Fe1 C10 154.76(10) . . ?
C9 Fe1 C10 40.66(12) . . ?
C6 Fe1 C10 41.24(9) . . ?
C2 Fe1 C8 105.19(13) . . ?
C7 Fe1 C8 40.82(10) . . ?
C1 Fe1 C8 127.67(13) . . ?
C9 Fe1 C8 40.59(14) . . ?
C6 Fe1 C8 68.68(10) . . ?
C10 Fe1 C8 68.49(13) . . ?
C2 Fe1 C5 69.24(12) . . ?
C7 Fe1 C5 131.09(10) . . ?
C1 Fe1 C5 41.11(10) . . ?
C9 Fe1 C5 151.56(13) . . ?
C6 Fe1 C5 111.14(10) . . ?
C10 Fe1 C5 120.02(11) . . ?
C8 Fe1 C5 167.75(13) . . ?
C2 Fe1 C3 40.87(12) . . ?
C7 Fe1 C3 150.34(14) . . ?
C1 Fe1 C3 68.96(10) . . ?
C9 Fe1 C3 104.56(11) . . ?
C6 Fe1 C3 165.45(12) . . ?
C10 Fe1 C3 125.54(11) . . ?
C8 Fe1 C3 115.34(13) . . ?
C5 Fe1 C3 68.10(12) . . ?
C2 Fe1 C4 68.61(14) . . ?
C7 Fe1 C4 168.84(12) . . ?
C1 Fe1 C4 68.63(10) . . ?
C9 Fe1 C4 116.46(13) . . ?
C6 Fe1 C4 129.88(12) . . ?
C10 Fe1 C4 107.93(12) . . ?
C8 Fe1 C4 149.21(13) . . ?
C5 Fe1 C4 40.29(11) . . ?
C3 Fe1 C4 40.22(14) . . ?
C11 S1 Cu 118.85(7) . . ?
C6 P1 C18 103.30(10) . . ?
C6 P1 C12 101.40(10) . . ?
C18 P1 C12 102.97(10) . . ?
C6 P1 Cu 114.87(8) . . ?
C18 P1 Cu 116.65(7) . . ?
C12 P1 Cu 115.61(7) . . ?
C11 N1 C24 120.9(2) . . ?
C11 N1 C25 124.7(2) . . ?
C24 N1 C25 113.8(2) . . ?
C5 C1 C2 106.9(2) . . ?
C5 C1 C11 122.6(2) . . ?
C2 C1 C11 130.1(2) . . ?
C5 C1 Fe1 69.64(13) . . ?
C2 C1 Fe1 68.64(13) . . ?
C11 C1 Fe1 121.27(15) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Fe1 70.40(16) . . ?
C1 C2 Fe1 69.72(13) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 125.3 . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 Fe1 70.65(16) . . ?
C2 C3 Fe1 68.73(15) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.13(18) . . ?
C5 C4 Fe1 69.01(15) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 127.5 . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 Fe1 70.71(16) . . ?
C1 C5 Fe1 69.25(14) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 107.6(2) . . ?
C7 C6 P1 123.06(18) . . ?
C10 C6 P1 129.2(2) . . ?
C7 C6 Fe1 69.34(13) . . ?
C10 C6 Fe1 69.46(13) . . ?
P1 C6 Fe1 129.71(11) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 69.89(16) . . ?
C6 C7 Fe1 69.73(14) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 69.55(17) . . ?
C7 C8 Fe1 69.29(15) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.9 . . ?
C8 C9 C10 108.4(2) . . ?
C8 C9 Fe1 69.86(16) . . ?
C10 C9 Fe1 69.80(14) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Fe1 69.54(15) . . ?
C6 C10 Fe1 69.30(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.6 . . ?
N1 C11 C1 121.1(2) . . ?
N1 C11 S1 119.96(17) . . ?
C1 C11 S1 118.89(17) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 P1 118.72(17) . . ?
C13 C12 P1 122.34(17) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 118.8(2) . . ?
C19 C18 P1 119.25(17) . . ?
C23 C18 P1 121.92(19) . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C53 Fe2 C52 40.82(10) . . ?
C53 Fe2 C57 112.51(10) . . ?
C52 Fe2 C57 107.10(10) . . ?
C53 Fe2 C56 149.43(10) . . ?
C52 Fe2 C56 120.37(9) . . ?
C57 Fe2 C56 41.38(8) . . ?
C53 Fe2 C55 68.82(10) . . ?
C52 Fe2 C55 69.17(10) . . ?
C57 Fe2 C55 173.06(10) . . ?
C56 Fe2 C55 134.85(9) . . ?
C53 Fe2 C54 41.03(10) . . ?
C52 Fe2 C54 68.98(10) . . ?
C57 Fe2 C54 144.46(9) . . ?
C56 Fe2 C54 169.34(10) . . ?
C55 Fe2 C54 40.63(9) . . ?
C53 Fe2 C58 101.26(10) . . ?
C52 Fe2 C58 124.93(11) . . ?
C57 Fe2 C58 40.75(10) . . ?
C56 Fe2 C58 68.98(9) . . ?
C55 Fe2 C58 146.19(10) . . ?
C54 Fe2 C58 110.82(10) . . ?
C53 Fe2 C60 163.13(10) . . ?
C52 Fe2 C60 156.03(9) . . ?
C57 Fe2 C60 69.01(10) . . ?
C56 Fe2 C60 41.05(9) . . ?
C55 Fe2 C60 111.84(10) . . ?
C54 Fe2 C60 128.43(10) . . ?
C58 Fe2 C60 68.45(10) . . ?
C53 Fe2 C59 123.26(10) . . ?
C52 Fe2 C59 161.98(10) . . ?
C57 Fe2 C59 68.45(11) . . ?
C56 Fe2 C59 68.63(9) . . ?
C55 Fe2 C59 116.95(11) . . ?
C54 Fe2 C59 103.98(11) . . ?
C58 Fe2 C59 40.47(11) . . ?
C60 Fe2 C59 40.47(9) . . ?
C53 Fe2 C51 68.73(10) . . ?
C52 Fe2 C51 41.16(9) . . ?
C57 Fe2 C51 132.58(10) . . ?
C56 Fe2 C51 114.37(9) . . ?
C55 Fe2 C51 40.88(9) . . ?
C54 Fe2 C51 68.57(10) . . ?
C58 Fe2 C51 165.98(11) . . ?
C60 Fe2 C51 123.58(9) . . ?
C59 Fe2 C51 153.36(10) . . ?
C61 S2 Cu 113.08(7) . . ?
C56 P2 C68 103.63(10) . . ?
C56 P2 C62 101.42(10) . . ?
C68 P2 C62 102.12(9) . . ?
C56 P2 Cu 114.38(7) . . ?
C68 P2 Cu 115.53(7) . . ?
C62 P2 Cu 117.69(7) . . ?
C61 N2 C74 122.0(2) . . ?
C61 N2 C75 124.7(2) . . ?
C74 N2 C75 113.0(2) . . ?
C55 C51 C52 107.2(2) . . ?
C55 C51 C61 124.3(2) . . ?
C52 C51 C61 128.3(2) . . ?
C55 C51 Fe2 68.63(13) . . ?
C52 C51 Fe2 68.36(13) . . ?
C61 C51 Fe2 132.11(15) . . ?
C53 C52 C51 107.8(2) . . ?
C53 C52 Fe2 69.33(15) . . ?
C51 C52 Fe2 70.49(13) . . ?
C53 C52 H52 126.1 . . ?
C51 C52 H52 126.1 . . ?
Fe2 C52 H52 125.7 . . ?
C52 C53 C54 108.5(2) . . ?
C52 C53 Fe2 69.85(13) . . ?
C54 C53 Fe2 69.93(14) . . ?
C52 C53 H53 125.7 . . ?
C54 C53 H53 125.7 . . ?
Fe2 C53 H53 126.1 . . ?
C55 C54 C53 108.0(2) . . ?
C55 C54 Fe2 69.65(13) . . ?
C53 C54 Fe2 69.04(13) . . ?
C55 C54 H54 126.0 . . ?
C53 C54 H54 126.0 . . ?
Fe2 C54 H54 126.9 . . ?
C54 C55 C51 108.5(2) . . ?
C54 C55 Fe2 69.72(13) . . ?
C51 C55 Fe2 70.49(13) . . ?
C54 C55 H55 125.8 . . ?
C51 C55 H55 125.8 . . ?
Fe2 C55 H55 125.6 . . ?
C60 C56 C57 107.4(2) . . ?
C60 C56 P2 124.05(16) . . ?
C57 C56 P2 128.41(18) . . ?
C60 C56 Fe2 70.05(13) . . ?
C57 C56 Fe2 69.23(12) . . ?
P2 C56 Fe2 128.71(12) . . ?
C58 C57 C56 107.8(2) . . ?
C58 C57 Fe2 69.85(14) . . ?
C56 C57 Fe2 69.39(12) . . ?
C58 C57 H57 126.1 . . ?
C56 C57 H57 126.1 . . ?
Fe2 C57 H57 126.2 . . ?
C59 C58 C57 108.4(2) . . ?
C59 C58 Fe2 70.31(14) . . ?
C57 C58 Fe2 69.40(13) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.1 . . ?
C58 C59 C60 108.5(2) . . ?
C58 C59 Fe2 69.22(15) . . ?
C60 C59 Fe2 69.66(14) . . ?
C58 C59 H59 125.8 . . ?
C60 C59 H59 125.8 . . ?
Fe2 C59 H59 126.9 . . ?
C59 C60 C56 107.8(2) . . ?
C59 C60 Fe2 69.87(14) . . ?
C56 C60 Fe2 68.90(13) . . ?
C59 C60 H60 126.1 . . ?
C56 C60 H60 126.1 . . ?
Fe2 C60 H60 126.7 . . ?
N2 C61 C51 118.3(2) . . ?
N2 C61 S2 121.06(17) . . ?
C51 C61 S2 120.45(17) . . ?
C63 C62 C67 118.7(2) . . ?
C63 C62 P2 123.32(17) . . ?
C67 C62 P2 117.94(17) . . ?
C62 C63 C64 120.0(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.6(2) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 120.6(2) . . ?
C66 C67 H67 119.7 . . ?
C62 C67 H67 119.7 . . ?
C69 C68 C73 118.8(2) . . ?
C69 C68 P2 119.38(16) . . ?
C73 C68 P2 121.84(17) . . ?
C70 C69 C68 120.8(2) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C69 119.9(2) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 119.9(2) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 120.3(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C68 120.2(2) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Cl82 C80 Cl81 111.01(15) . . ?
Cl82 C80 Cl83 109.75(14) . . ?
Cl81 C80 Cl83 110.44(14) . . ?
Cl82 C80 H80 108.5 . . ?
Cl81 C80 H80 108.5 . . ?
Cl83 C80 H80 108.5 . . ?
Cl92 C90 Cl93 110.60(17) . . ?
Cl92 C90 Cl91 111.48(17) . . ?
Cl93 C90 Cl91 109.13(16) . . ?
Cl92 C90 H90 108.5 . . ?
Cl93 C90 H90 108.5 . . ?
Cl91 C90 H90 108.5 . . ?
F1 B1 F4 114.2(3) . . ?
F1 B1 F2 110.5(3) . . ?
F4 B1 F2 107.2(3) . . ?
F1 B1 F3 108.6(3) . . ?
F4 B1 F3 108.8(3) . . ?
F2 B1 F3 107.3(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_tf99sq
_database_code_depnum_ccdc_archive 'CCDC 1029517'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Cu Fe2 N2 O2 P2, B F4, C H Cl3'
_chemical_formula_sum            'C47 H41 B Cl3 Cu F4 Fe2 N2 O2 P2'
_chemical_formula_weight         1096.42

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'
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'
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'
Cu Cu 0.3201 1.2651 '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 1 21/c 1'
_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                   14.2861(4)
_cell_length_b                   11.8455(3)
_cell_length_c                   30.2490(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6659(13)
_cell_angle_gamma                90.00
_cell_volume                     5116.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_T_max  0.7631

_exptl_special_details           
; 
 ? 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 244 122 ' '
2 0.534 0.213 0.875 19 1 ' '
3 0.534 0.286 0.375 19 1 ' '
4 1.000 0.500 0.500 244 121 ' '
5 0.466 0.713 0.625 19 1 ' '
6 0.466 0.785 0.125 19 1 ' '
_platon_squeeze_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            47156
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11722
_reflns_number_gt                9384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0930P)²+11.6483P] 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         11722
_refine_ls_number_parameters     634
_refine_ls_number_restraints     805
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.094
_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
Cu Cu 0.30081(3) 0.39617(4) 0.119389(16) 0.02452(13) Uani 1 1 d . A .
Fe1 Fe 0.25400(3) 0.30541(4) -0.030157(17) 0.01675(13) Uani 1 1 d . . .
P1 P 0.19154(6) 0.43814(8) 0.06683(3) 0.01577(19) Uani 1 1 d . . .
O1 O 0.47802(18) 0.1495(2) 0.01594(9) 0.0231(6) Uani 1 1 d U . .
N1 N 0.4076(3) 0.0474(3) -0.03802(12) 0.0302(8) Uani 1 1 d U . .
H1N H 0.4292 -0.0161 -0.0270 0.036 Uiso 1 1 d R . .
H2N H 0.3703 0.0489 -0.0609 0.036 Uiso 1 1 d R . .
C1 C 0.3866(2) 0.2474(3) -0.03843(12) 0.0188(7) Uani 1 1 d U . .
C2 C 0.3381(3) 0.2571(3) -0.08022(13) 0.0227(7) Uani 1 1 d U . .
H2 H 0.3260 0.1975 -0.1006 0.027 Uiso 1 1 calc R . .
C3 C 0.3111(3) 0.3719(3) -0.08593(14) 0.0269(8) Uani 1 1 d U . .
H3 H 0.2777 0.4022 -0.1108 0.032 Uiso 1 1 calc R . .
C4 C 0.3428(3) 0.4334(3) -0.04796(14) 0.0255(8) Uani 1 1 d U . .
H4 H 0.3340 0.5119 -0.0432 0.031 Uiso 1 1 calc R . .
C5 C 0.3899(2) 0.3577(3) -0.01841(13) 0.0210(7) Uani 1 1 d U . .
H5 H 0.4183 0.3764 0.0094 0.025 Uiso 1 1 calc R . .
C6 C 0.1696(2) 0.3446(3) 0.02109(12) 0.0177(7) Uani 1 1 d U . .
C7 C 0.1910(3) 0.2260(3) 0.02124(13) 0.0229(7) Uani 1 1 d U . .
H7 H 0.2215 0.1857 0.0447 0.028 Uiso 1 1 calc R . .
C8 C 0.1588(3) 0.1791(4) -0.01975(15) 0.0285(8) Uani 1 1 d U . .
H8 H 0.1645 0.1025 -0.0285 0.034 Uiso 1 1 calc R . .
C9 C 0.1169(3) 0.2667(4) -0.04528(14) 0.0281(8) Uani 1 1 d U . .
H9 H 0.0892 0.2585 -0.0740 0.034 Uiso 1 1 calc R . .
C10 C 0.1232(2) 0.3688(3) -0.02069(13) 0.0225(7) Uani 1 1 d U . .
H10 H 0.1007 0.4406 -0.0302 0.027 Uiso 1 1 calc R . .
C11 C 0.4265(2) 0.1442(3) -0.01809(12) 0.0179(7) Uani 1 1 d U . .
C12 C 0.0754(2) 0.4539(3) 0.08978(13) 0.0205(7) Uani 1 1 d U . .
C13 C 0.0093(3) 0.3678(4) 0.08533(14) 0.0282(8) Uani 1 1 d U . .
H13 H 0.0217 0.3043 0.0672 0.034 Uiso 1 1 calc R . .
C14 C -0.0748(3) 0.3744(4) 0.10747(16) 0.0344(9) Uani 1 1 d U . .
H14 H -0.1192 0.3149 0.1047 0.041 Uiso 1 1 calc R . .
C15 C -0.0936(3) 0.4663(4) 0.13305(15) 0.0358(9) Uani 1 1 d U . .
H15 H -0.1505 0.4700 0.1484 0.043 Uiso 1 1 calc R . .
C16 C -0.0302(3) 0.5534(5) 0.13662(17) 0.0414(10) Uani 1 1 d U . .
H16 H -0.0444 0.6181 0.1537 0.050 Uiso 1 1 calc R . .
C17 C 0.0549(3) 0.5473(4) 0.11522(15) 0.0328(9) Uani 1 1 d U . .
H17 H 0.0988 0.6073 0.1181 0.039 Uiso 1 1 calc R . .
C18 C 0.2153(3) 0.5742(3) 0.04152(13) 0.0211(7) Uani 1 1 d U . .
C19 C 0.1466(3) 0.6399(3) 0.02085(15) 0.0288(8) Uani 1 1 d U . .
H19 H 0.0830 0.6165 0.0211 0.035 Uiso 1 1 calc R . .
C20 C 0.1704(4) 0.7396(4) -0.00018(17) 0.0386(10) Uani 1 1 d U . .
H20 H 0.1233 0.7839 -0.0147 0.046 Uiso 1 1 calc R . .
C21 C 0.2630(4) 0.7743(4) 0.00009(16) 0.0380(9) Uani 1 1 d U . .
H21A H 0.2792 0.8426 -0.0143 0.046 Uiso 1 1 calc R . .
C22 C 0.3320(3) 0.7106(4) 0.02099(15) 0.0337(9) Uani 1 1 d U . .
H22A H 0.3953 0.7349 0.0210 0.040 Uiso 1 1 calc R . .
C23 C 0.3084(3) 0.6110(3) 0.04200(13) 0.0236(7) Uani 1 1 d U . .
H23 H 0.3557 0.5675 0.0568 0.028 Uiso 1 1 calc R . .
Fe2 Fe 0.53023(3) 0.42991(4) 0.205563(17) 0.01689(13) Uani 1 1 d . A .
P2 P 0.29393(6) 0.42210(9) 0.19235(3) 0.0204(2) Uani 1 1 d . . .
O2 O 0.42745(19) 0.3795(3) 0.09319(10) 0.0355(7) Uani 1 1 d U . .
N2 N 0.5627(2) 0.2903(3) 0.08523(11) 0.0245(7) Uani 1 1 d U . .
H3N H 0.6185 0.2831 0.0940 0.029 Uiso 1 1 d R A .
H4N H 0.5347 0.2566 0.0618 0.029 Uiso 1 1 d R . .
C51 C 0.5570(2) 0.4365(3) 0.13982(12) 0.0188(7) Uani 1 1 d U . .
C52 C 0.5211(3) 0.5427(3) 0.15435(13) 0.0232(7) Uani 1 1 d U A .
H52 H 0.4655 0.5784 0.1435 0.028 Uiso 1 1 calc R . .
C53 C 0.5831(3) 0.5853(3) 0.18788(15) 0.0294(8) Uani 1 1 d U . .
H53 H 0.5766 0.6548 0.2032 0.035 Uiso 1 1 calc R A .
C54 C 0.6572(3) 0.5053(3) 0.19464(14) 0.0264(8) Uani 1 1 d U A .
H54 H 0.7081 0.5123 0.2153 0.032 Uiso 1 1 calc R . .
C55 C 0.6413(2) 0.4137(3) 0.16509(12) 0.0199(7) Uani 1 1 d U A .
H55 H 0.6798 0.3488 0.1625 0.024 Uiso 1 1 calc R . .
C56 C 0.3991(2) 0.3882(3) 0.22413(12) 0.0212(7) Uani 1 1 d U A .
C57 C 0.4459(3) 0.4496(4) 0.25883(13) 0.0242(7) Uani 1 1 d U . .
H57 H 0.4256 0.5188 0.2712 0.029 Uiso 1 1 calc R A .
C58 C 0.5286(3) 0.3888(4) 0.27167(13) 0.0254(8) Uani 1 1 d U A .
H58 H 0.5730 0.4110 0.2940 0.030 Uiso 1 1 calc R . .
C59 C 0.5332(3) 0.2898(3) 0.24546(13) 0.0248(7) Uani 1 1 d U . .
H59 H 0.5811 0.2341 0.2472 0.030 Uiso 1 1 calc R A .
C60 C 0.4533(3) 0.2887(3) 0.21603(13) 0.0226(7) Uani 1 1 d U A .
H60 H 0.4385 0.2319 0.1948 0.027 Uiso 1 1 calc R . .
C61 C 0.51244(13) 0.3658(2) 0.10561(7) 0.0201(7) Uani 1 1 d U A .
C62 C 0.20292(13) 0.3490(2) 0.22188(7) 0.0454(12) Uani 0.512(5) 1 d PRU A 1
C63 C 0.11556(13) 0.3395(2) 0.20075(7) 0.0514(12) Uani 0.512(5) 1 d PRU A 1
H63 H 0.1049 0.3724 0.1724 0.062 Uiso 0.512(5) 1 calc PR A 1
C64 C 0.04379(13) 0.2820(2) 0.22111(7) 0.0546(13) Uani 0.512(5) 1 d PRU A 1
H64 H -0.0159 0.2755 0.2067 0.066 Uiso 0.512(5) 1 calc PR A 1
C65 C 0.05939(13) 0.2339(2) 0.26260(7) 0.0541(13) Uani 0.512(5) 1 d PRU A 1
H65 H 0.0103 0.1945 0.2765 0.065 Uiso 0.512(5) 1 calc PR A 1
C66 C 0.14674(13) 0.2434(2) 0.28372(7) 0.0558(13) Uani 0.512(5) 1 d PRU A 1
H66 H 0.1574 0.2106 0.3121 0.067 Uiso 0.512(5) 1 calc PR A 1
C67 C 0.21851(13) 0.3010(2) 0.26336(7) 0.0532(13) Uani 0.512(5) 1 d PRU A 1
H67 H 0.2782 0.3075 0.2778 0.064 Uiso 0.512(5) 1 calc PR A 1
C62B C 0.20249(13) 0.3383(2) 0.21988(7) 0.0478(13) Uani 0.262(6) 1 d PRU A 2
C63B C 0.11171(13) 0.3484(2) 0.20252(7) 0.0513(13) Uani 0.262(6) 1 d PRU A 2
H63B H 0.0980 0.4022 0.1800 0.062 Uiso 0.262(6) 1 calc PR A 2
C64B C 0.04103(13) 0.2798(2) 0.21818(7) 0.0542(13) Uani 0.262(6) 1 d PRU A 2
H64B H -0.0210 0.2867 0.2063 0.065 Uiso 0.262(6) 1 calc PR A 2
C65B C 0.06113(13) 0.2011(2) 0.25118(7) 0.0538(15) Uani 0.262(6) 1 d PRU A 2
H65B H 0.0128 0.1542 0.2619 0.065 Uiso 0.262(6) 1 calc PR A 2
C66B C 0.15191(13) 0.1910(2) 0.26854(7) 0.0524(15) Uani 0.262(6) 1 d PRU A 2
H66B H 0.1656 0.1372 0.2911 0.063 Uiso 0.262(6) 1 calc PR A 2
C67B C 0.22259(13) 0.2596(2) 0.25288(7) 0.0512(14) Uani 0.262(6) 1 d PRU A 2
H67B H 0.2846 0.2527 0.2647 0.061 Uiso 0.262(6) 1 calc PR A 2
C62C C 0.20283(13) 0.3400(2) 0.22117(7) 0.0482(13) Uani 0.227(7) 1 d PRU A 3
C63C C 0.11238(13) 0.3435(2) 0.20300(7) 0.0511(13) Uani 0.227(7) 1 d PRU A 3
H63C H 0.1024 0.3635 0.1728 0.061 Uiso 0.227(7) 1 calc PR A 3
C64C C 0.03660(13) 0.3179(2) 0.22900(7) 0.0533(14) Uani 0.227(7) 1 d PRU A 3
H64C H -0.0252 0.3203 0.2166 0.064 Uiso 0.227(7) 1 calc PR A 3
C65C C 0.05127(13) 0.2888(2) 0.27317(7) 0.0539(15) Uani 0.227(7) 1 d PRU A 3
H65C H -0.0005 0.2713 0.2909 0.065 Uiso 0.227(7) 1 calc PR A 3
C66C C 0.14171(13) 0.2852(2) 0.29134(7) 0.0531(15) Uani 0.227(7) 1 d PRU A 3
H66C H 0.1517 0.2653 0.3215 0.064 Uiso 0.227(7) 1 calc PR A 3
C67C C 0.21749(13) 0.3109(2) 0.26534(7) 0.0514(14) Uani 0.227(7) 1 d PRU A 3
H67C H 0.2793 0.3084 0.2778 0.062 Uiso 0.227(7) 1 calc PR A 3
C68 C 0.2679(3) 0.5689(4) 0.20553(14) 0.0262(8) Uani 1 1 d U A .
C69 C 0.2768(3) 0.6506(4) 0.17263(15) 0.0313(8) Uani 1 1 d U . .
H69 H 0.2991 0.6300 0.1445 0.038 Uiso 1 1 calc R A .
C70 C 0.2529(3) 0.7624(4) 0.18117(19) 0.0426(10) Uani 1 1 d U A .
H70 H 0.2594 0.8181 0.1589 0.051 Uiso 1 1 calc R . .
C71 C 0.2201(3) 0.7922(5) 0.2217(2) 0.0469(11) Uani 1 1 d U . .
H71 H 0.2033 0.8683 0.2273 0.056 Uiso 1 1 calc R A .
C72 C 0.2113(3) 0.7116(5) 0.25447(19) 0.0439(10) Uani 1 1 d U A .
H72 H 0.1890 0.7326 0.2826 0.053 Uiso 1 1 calc R . .
C73 C 0.2350(3) 0.6011(4) 0.24625(16) 0.0341(9) Uani 1 1 d U . .
H73 H 0.2287 0.5462 0.2688 0.041 Uiso 1 1 calc R A .
C80 C 0.3714(4) 0.0852(4) 0.10230(16) 0.0391(11) Uani 1 1 d . . .
H80 H 0.3840 0.1450 0.0799 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.28880(10) 0.13634(14) 0.13868(5) 0.0592(4) Uani 1 1 d . . .
Cl2 Cl 0.32764(13) -0.03560(14) 0.07441(6) 0.0667(4) Uani 1 1 d . . .
Cl3 Cl 0.47837(10) 0.05172(12) 0.13084(4) 0.0498(3) Uani 1 1 d . . .
B1 B 0.7609(11) 0.0803(13) 0.1254(6) 0.0636(9) Uani 0.512(5) 1 d PU . .
F1 F 0.7298(5) 0.1879(6) 0.1219(3) 0.0560(10) Uani 0.512(5) 1 d PU . .
F2 F 0.8410(5) 0.0802(7) 0.1527(3) 0.0564(11) Uani 0.512(5) 1 d PU . .
F3 F 0.6978(6) 0.0008(7) 0.1290(3) 0.0783(12) Uani 0.512(5) 1 d PU . .
F4 F 0.8011(2) 0.0553(3) 0.08194(12) 0.0751(11) Uani 0.512(5) 1 d PU . .
B1N B 0.7541(2) 0.0772(3) 0.12147(12) 0.0636(9) Uani 0.49 1 d PRU . .
F1N F 0.7477(2) 0.1932(3) 0.11519(12) 0.0560(10) Uani 0.49 1 d PRU . .
F2N F 0.8131(2) 0.0536(3) 0.15768(12) 0.0564(11) Uani 0.49 1 d PRU . .
F3N F 0.6645(2) 0.0368(3) 0.13041(12) 0.0783(12) Uani 0.49 1 d PRU . .
F4N F 0.7866(2) 0.0250(3) 0.08447(12) 0.0751(11) Uani 0.49 1 d PRU . .


_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
Cu O2 2.006(3) . ?
Cu P2 2.2333(11) . ?
Cu P1 2.2512(10) . ?
Fe1 C1 2.037(3) . ?
Fe1 C10 2.042(4) . ?
Fe1 C2 2.042(4) . ?
Fe1 C6 2.045(4) . ?
Fe1 C7 2.048(4) . ?
Fe1 C9 2.050(4) . ?
Fe1 C8 2.052(4) . ?
Fe1 C3 2.052(4) . ?
Fe1 C5 2.058(4) . ?
Fe1 C4 2.059(4) . ?
P1 C6 1.793(4) . ?
P1 C18 1.821(4) . ?
P1 C12 1.827(3) . ?
O1 C11 1.250(4) . ?
N1 C11 1.320(5) . ?
N1 H1N 0.8745 . ?
N1 H2N 0.8616 . ?
C1 C2 1.428(5) . ?
C1 C5 1.440(5) . ?
C1 C11 1.476(5) . ?
C2 C3 1.422(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.439(5) . ?
C6 C7 1.439(5) . ?
C7 C8 1.423(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.384(6) . ?
C12 C13 1.394(5) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 C23 1.400(5) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(6) . ?
C22 H22A 0.9500 . ?
C23 H23 0.9500 . ?
Fe2 C60 2.031(4) . ?
Fe2 C56 2.032(4) . ?
Fe2 C51 2.037(4) . ?
Fe2 C55 2.042(4) . ?
Fe2 C52 2.047(4) . ?
Fe2 C59 2.052(4) . ?
Fe2 C57 2.053(4) . ?
Fe2 C54 2.057(4) . ?
Fe2 C58 2.059(4) . ?
Fe2 C53 2.066(4) . ?
P2 C56 1.806(4) . ?
P2 C62 1.818(2) . ?
P2 C68 1.824(4) . ?
P2 C62B 1.857(2) . ?
P2 C62C 1.862(2) . ?
O2 C61 1.271(3) . ?
N2 C61 1.312(4) . ?
N2 H3N 0.8376 . ?
N2 H4N 0.8977 . ?
C51 C52 1.433(5) . ?
C51 C55 1.434(5) . ?
C51 C61 1.462(5) . ?
C52 C53 1.420(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.430(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.427(5) . ?
C56 C60 1.435(5) . ?
C57 C58 1.427(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.418(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.428(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C62B C63B 1.3900 . ?
C62B C67B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B H67B 0.9500 . ?
C62C C63C 1.3900 . ?
C62C C67C 1.3900 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C C65C 1.3900 . ?
C64C H64C 0.9500 . ?
C65C C66C 1.3900 . ?
C65C H65C 0.9500 . ?
C66C C67C 1.3900 . ?
C66C H66C 0.9500 . ?
C67C H67C 0.9500 . ?
C68 C73 1.385(6) . ?
C68 C69 1.397(6) . ?
C69 C70 1.394(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.376(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C80 Cl1 1.746(5) . ?
C80 Cl2 1.766(5) . ?
C80 Cl3 1.778(5) . ?
C80 H80 1.0000 . ?
B1 F2N 1.253(17) . ?
B1 F3 1.310(18) . ?
B1 F1 1.352(16) . ?
B1 F1N 1.384(17) . ?
B1 F2 1.392(16) . ?
B1 F4N 1.456(18) . ?
B1 F4 1.478(19) . ?
B1 F3N 1.483(18) . ?
F1 B1N 1.356(9) . ?
F2 F2N 0.534(8) . ?
F2 B1N 1.539(8) . ?
F3 F3N 0.641(8) . ?
F3 B1N 1.236(10) . ?
F4 B1N 1.4118 . ?
B1N F4N 1.3714 . ?
B1N F1N 1.3897 . ?
B1N F2N 1.3908 . ?
B1N F3N 1.4009 . ?

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
O2 Cu P2 118.04(9) . . ?
O2 Cu P1 110.95(9) . . ?
P2 Cu P1 128.17(4) . . ?
C1 Fe1 C10 177.82(16) . . ?
C1 Fe1 C2 40.99(15) . . ?
C10 Fe1 C2 140.14(15) . . ?
C1 Fe1 C6 137.80(14) . . ?
C10 Fe1 C6 41.22(14) . . ?
C2 Fe1 C6 176.83(15) . . ?
C1 Fe1 C7 111.66(15) . . ?
C10 Fe1 C7 68.81(16) . . ?
C2 Fe1 C7 135.67(15) . . ?
C6 Fe1 C7 41.16(15) . . ?
C1 Fe1 C9 141.51(16) . . ?
C10 Fe1 C9 40.67(16) . . ?
C2 Fe1 C9 110.53(16) . . ?
C6 Fe1 C9 68.86(15) . . ?
C7 Fe1 C9 68.20(16) . . ?
C1 Fe1 C8 113.32(16) . . ?
C10 Fe1 C8 68.50(16) . . ?
C2 Fe1 C8 108.45(16) . . ?
C6 Fe1 C8 68.98(15) . . ?
C7 Fe1 C8 40.61(16) . . ?
C9 Fe1 C8 40.36(17) . . ?
C1 Fe1 C3 68.59(15) . . ?
C10 Fe1 C3 111.19(16) . . ?
C2 Fe1 C3 40.64(16) . . ?
C6 Fe1 C3 142.49(15) . . ?
C7 Fe1 C3 173.91(17) . . ?
C9 Fe1 C3 107.61(17) . . ?
C8 Fe1 C3 133.38(18) . . ?
C1 Fe1 C5 41.16(14) . . ?
C10 Fe1 C5 136.66(15) . . ?
C2 Fe1 C5 68.91(15) . . ?
C6 Fe1 C5 112.01(15) . . ?
C7 Fe1 C5 116.11(16) . . ?
C9 Fe1 C5 174.68(16) . . ?
C8 Fe1 C5 144.95(17) . . ?
C3 Fe1 C5 68.34(16) . . ?
C1 Fe1 C4 68.53(15) . . ?
C10 Fe1 C4 109.82(16) . . ?
C2 Fe1 C4 68.41(16) . . ?
C6 Fe1 C4 114.35(15) . . ?
C7 Fe1 C4 145.56(16) . . ?
C9 Fe1 C4 134.30(17) . . ?
C8 Fe1 C4 173.31(18) . . ?
C3 Fe1 C4 40.51(17) . . ?
C5 Fe1 C4 40.39(15) . . ?
C6 P1 C18 104.66(17) . . ?
C6 P1 C12 102.47(17) . . ?
C18 P1 C12 104.60(17) . . ?
C6 P1 Cu 120.72(12) . . ?
C18 P1 Cu 111.00(13) . . ?
C12 P1 Cu 111.90(13) . . ?
C11 N1 H1N 120.5 . . ?
C11 N1 H2N 117.5 . . ?
H1N N1 H2N 121.8 . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C11 127.4(3) . . ?
C5 C1 C11 124.7(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C5 C1 Fe1 70.2(2) . . ?
C11 C1 Fe1 125.3(2) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 70.1(2) . . ?
C1 C2 Fe1 69.3(2) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 Fe1 69.3(2) . . ?
C4 C3 Fe1 70.0(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.4 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 69.8(2) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 Fe1 68.6(2) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.8 . . ?
C10 C6 C7 106.9(3) . . ?
C10 C6 P1 128.4(3) . . ?
C7 C6 P1 124.7(3) . . ?
C10 C6 Fe1 69.3(2) . . ?
C7 C6 Fe1 69.5(2) . . ?
P1 C6 Fe1 129.16(18) . . ?
C8 C7 C6 108.3(4) . . ?
C8 C7 Fe1 69.8(2) . . ?
C6 C7 Fe1 69.3(2) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 108.6(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 69.4(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe1 70.0(2) . . ?
C6 C10 Fe1 69.5(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
O1 C11 N1 121.8(3) . . ?
O1 C11 C1 120.9(3) . . ?
N1 C11 C1 117.3(3) . . ?
C17 C12 C13 119.0(3) . . ?
C17 C12 P1 120.2(3) . . ?
C13 C12 P1 120.6(3) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.1(4) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C23 119.4(4) . . ?
C19 C18 P1 123.2(3) . . ?
C23 C18 P1 117.4(3) . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C60 Fe2 C56 41.35(15) . . ?
C60 Fe2 C51 107.55(15) . . ?
C56 Fe2 C51 118.67(15) . . ?
C60 Fe2 C55 116.72(15) . . ?
C56 Fe2 C55 151.86(15) . . ?
C51 Fe2 C55 41.16(14) . . ?
C60 Fe2 C52 129.24(16) . . ?
C56 Fe2 C52 109.20(15) . . ?
C51 Fe2 C52 41.07(15) . . ?
C55 Fe2 C52 68.99(15) . . ?
C60 Fe2 C59 40.93(15) . . ?
C56 Fe2 C59 69.17(15) . . ?
C51 Fe2 C59 127.15(16) . . ?
C55 Fe2 C59 105.86(15) . . ?
C52 Fe2 C59 166.64(16) . . ?
C60 Fe2 C57 68.81(16) . . ?
C56 Fe2 C57 40.89(15) . . ?
C51 Fe2 C57 153.22(15) . . ?
C55 Fe2 C57 164.91(15) . . ?
C52 Fe2 C57 119.58(15) . . ?
C59 Fe2 C57 68.46(16) . . ?
C60 Fe2 C54 150.03(16) . . ?
C56 Fe2 C54 166.92(16) . . ?
C51 Fe2 C54 68.61(15) . . ?
C55 Fe2 C54 40.55(15) . . ?
C52 Fe2 C54 68.42(16) . . ?
C59 Fe2 C54 116.25(16) . . ?
C57 Fe2 C54 128.09(16) . . ?
C60 Fe2 C58 68.43(16) . . ?
C56 Fe2 C58 68.73(15) . . ?
C51 Fe2 C58 164.76(15) . . ?
C55 Fe2 C58 126.25(15) . . ?
C52 Fe2 C58 152.49(16) . . ?
C59 Fe2 C58 40.37(17) . . ?
C57 Fe2 C58 40.62(15) . . ?
C54 Fe2 C58 107.08(16) . . ?
C60 Fe2 C53 167.84(17) . . ?
C56 Fe2 C53 129.44(16) . . ?
C51 Fe2 C53 68.46(16) . . ?
C55 Fe2 C53 68.41(15) . . ?
C52 Fe2 C53 40.39(17) . . ?
C59 Fe2 C53 150.61(17) . . ?
C57 Fe2 C53 109.23(17) . . ?
C54 Fe2 C53 40.59(17) . . ?
C58 Fe2 C53 118.46(17) . . ?
C56 P2 C62 103.22(14) . . ?
C56 P2 C68 105.51(18) . . ?
C62 P2 C68 101.13(16) . . ?
C56 P2 C62B 103.17(14) . . ?
C62 P2 C62B 4.2 . . ?
C68 P2 C62B 105.12(16) . . ?
C56 P2 C62C 102.53(14) . . ?
C62 P2 C62C 3.1 . . ?
C68 P2 C62C 104.22(16) . . ?
C62B P2 C62C 1.4 . . ?
C56 P2 Cu 115.83(13) . . ?
C62 P2 Cu 118.21(9) . . ?
C68 P2 Cu 111.23(14) . . ?
C62B P2 Cu 114.92(9) . . ?
C62C P2 Cu 116.26(9) . . ?
C61 O2 Cu 139.5(2) . . ?
C61 N2 H3N 116.8 . . ?
C61 N2 H4N 116.0 . . ?
H3N N2 H4N 127.0 . . ?
C52 C51 C55 107.8(3) . . ?
C52 C51 C61 124.6(3) . . ?
C55 C51 C61 127.7(3) . . ?
C52 C51 Fe2 69.8(2) . . ?
C55 C51 Fe2 69.6(2) . . ?
C61 C51 Fe2 125.3(2) . . ?
C53 C52 C51 108.0(3) . . ?
C53 C52 Fe2 70.5(2) . . ?
C51 C52 Fe2 69.1(2) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 126.0 . . ?
C52 C53 C54 108.1(3) . . ?
C52 C53 Fe2 69.1(2) . . ?
C54 C53 Fe2 69.4(2) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 H53 125.9 . . ?
Fe2 C53 H53 127.2 . . ?
C55 C54 C53 108.2(4) . . ?
C55 C54 Fe2 69.1(2) . . ?
C53 C54 Fe2 70.0(2) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 126.5 . . ?
C54 C55 C51 107.9(3) . . ?
C54 C55 Fe2 70.3(2) . . ?
C51 C55 Fe2 69.3(2) . . ?
C54 C55 H55 126.1 . . ?
C51 C55 H55 126.1 . . ?
Fe2 C55 H55 126.0 . . ?
C57 C56 C60 107.5(3) . . ?
C57 C56 P2 130.0(3) . . ?
C60 C56 P2 122.4(3) . . ?
C57 C56 Fe2 70.3(2) . . ?
C60 C56 Fe2 69.3(2) . . ?
P2 C56 Fe2 123.9(2) . . ?
C56 C57 C58 108.0(4) . . ?
C56 C57 Fe2 68.8(2) . . ?
C58 C57 Fe2 69.9(2) . . ?
C56 C57 H57 126.0 . . ?
C58 C57 H57 126.0 . . ?
Fe2 C57 H57 126.9 . . ?
C59 C58 C57 108.5(3) . . ?
C59 C58 Fe2 69.5(2) . . ?
C57 C58 Fe2 69.5(2) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.8 . . ?
C58 C59 C60 107.8(3) . . ?
C58 C59 Fe2 70.1(2) . . ?
C60 C59 Fe2 68.8(2) . . ?
C58 C59 H59 126.1 . . ?
C60 C59 H59 126.1 . . ?
Fe2 C59 H59 126.6 . . ?
C59 C60 C56 108.2(3) . . ?
C59 C60 Fe2 70.3(2) . . ?
C56 C60 Fe2 69.3(2) . . ?
C59 C60 H60 125.9 . . ?
C56 C60 H60 125.9 . . ?
Fe2 C60 H60 126.0 . . ?
O2 C61 N2 118.6(3) . . ?
O2 C61 C51 121.9(3) . . ?
N2 C61 C51 119.4(2) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 P2 117.27(7) . . ?
C67 C62 P2 122.71(7) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C62 C67 C66 120.0 . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C63B C62B C67B 120.0 . . ?
C63B C62B P2 116.45(7) . . ?
C67B C62B P2 123.19(7) . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C67B C62B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C62B C67B H67B 120.0 . . ?
C63C C62C C67C 120.0 . . ?
C63C C62C P2 116.97(7) . . ?
C67C C62C P2 119.47(7) . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C65C C64C C63C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C64C C65C C66C 120.0 . . ?
C64C C65C H65C 120.0 . . ?
C66C C65C H65C 120.0 . . ?
C65C C66C C67C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C67C C66C H66C 120.0 . . ?
C66C C67C C62C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C62C C67C H67C 120.0 . . ?
C73 C68 C69 118.8(4) . . ?
C73 C68 P2 122.3(3) . . ?
C69 C68 P2 118.8(3) . . ?
C70 C69 C68 119.9(5) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 120.1(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C68 121.0(5) . . ?
C72 C73 H73 119.5 . . ?
C68 C73 H73 119.5 . . ?
Cl1 C80 Cl2 110.2(3) . . ?
Cl1 C80 Cl3 111.0(3) . . ?
Cl2 C80 Cl3 109.8(3) . . ?
Cl1 C80 H80 108.6 . . ?
Cl2 C80 H80 108.6 . . ?
Cl3 C80 H80 108.6 . . ?
F2N B1 F3 98.5(13) . . ?
F2N B1 F1 119.1(13) . . ?
F3 B1 F1 117.3(12) . . ?
F2N B1 F1N 119.5(13) . . ?
F3 B1 F1N 128.6(12) . . ?
F1 B1 F1N 14.1(4) . . ?
F2N B1 F2 22.5(5) . . ?
F3 B1 F2 120.3(13) . . ?
F1 B1 F2 108.0(12) . . ?
F1N B1 F2 103.7(11) . . ?
F2N B1 F4N 113.0(11) . . ?
F3 B1 F4N 86.6(10) . . ?
F1 B1 F4N 116.6(13) . . ?
F1N B1 F4N 106.4(13) . . ?
F2 B1 F4N 106.3(10) . . ?
F2N B1 F4 113.9(11) . . ?
F3 B1 F4 102.5(12) . . ?
F1 B1 F4 104.8(12) . . ?
F1N B1 F4 92.9(12) . . ?
F2 B1 F4 101.2(11) . . ?
F4N B1 F4 16.5(2) . . ?
F2N B1 F3N 111.4(14) . . ?
F3 B1 F3N 25.6(5) . . ?
F1 B1 F3N 91.8(9) . . ?
F1N B1 F3N 103.8(10) . . ?
F2 B1 F3N 133.5(14) . . ?
F4N B1 F3N 100.9(10) . . ?
F4 B1 F3N 114.0(11) . . ?
B1 F1 B1N 6.6(7) . . ?
F2N F2 B1 63.9(12) . . ?
F2N F2 B1N 64.1(8) . . ?
B1 F2 B1N 2.0(7) . . ?
F3N F3 B1N 90.9(10) . . ?
F3N F3 B1 92.5(12) . . ?
B1N F3 B1 6.1(8) . . ?
B1N F4 B1 5.6(6) . . ?
F3 B1N F1 122.5(6) . . ?
F3 B1N F4N 93.4(5) . . ?
F1 B1N F4N 122.4(4) . . ?
F3 B1N F1N 135.1(4) . . ?
F1 B1N F1N 14.0(4) . . ?
F4N B1N F1N 110.9 . . ?
F3 B1N F2N 95.1(4) . . ?
F1 B1N F2N 109.7(4) . . ?
F4N B1N F2N 109.9 . . ?
F1N B1N F2N 110.0 . . ?
F3 B1N F3N 27.2(4) . . ?
F1 B1N F3N 95.3(4) . . ?
F4N B1N F3N 109.7 . . ?
F1N B1N F3N 107.9 . . ?
F2N B1N F3N 108.4 . . ?
F3 B1N F4 110.5(5) . . ?
F1 B1N F4 108.3(4) . . ?
F4N B1N F4 17.4 . . ?
F1N B1N F4 95.6 . . ?
F2N B1N F4 109.8 . . ?
F3N B1N F4 124.1 . . ?
F3 B1N F2 114.9(6) . . ?
F1 B1N F2 100.0(5) . . ?
F4N B1N F2 103.0(3) . . ?
F1N B1N F2 96.3(3) . . ?
F2N B1N F2 20.2(3) . . ?
F3N B1N F2 128.0(3) . . ?
F4 B1N F2 97.4(3) . . ?
B1 F1N B1N 6.4(7) . . ?
F2 F2N B1 93.6(13) . . ?
F2 F2N B1N 95.7(9) . . ?
B1 F2N B1N 3.1(8) . . ?
F3 F3N B1N 61.9(9) . . ?
F3 F3N B1 61.9(10) . . ?
B1N F3N B1 5.2(7) . . ?
B1N F4N B1 5.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_tf20
_database_code_depnum_ccdc_archive 'CCDC 1029518'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Ag Fe2 N2 O2 P2, Cl O4, C H Cl3'
_chemical_formula_sum            'C49 H45 Ag Cl4 Fe2 N2 O6 P2'
_chemical_formula_weight         1181.18

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'


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

_cell_length_a                   18.0426(3)
_cell_length_b                   14.5715(2)
_cell_length_c                   9.2242(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9850(10)
_cell_angle_gamma                90.00
_cell_volume                     2423.66(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8073
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.856

_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            12514
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4906
_reflns_number_gt                4751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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)+(0.0236P)²+2.5686P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(13)
_refine_ls_number_reflns         4906
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_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
Ag Ag 0.0000 0.431311(12) 0.5000 0.01847(7) Uani 1 2 d S . .
Fe Fe 0.155460(19) 0.32573(3) 0.21028(4) 0.01945(9) Uani 1 1 d . . .
P P 0.12598(3) 0.48415(5) 0.46943(7) 0.01754(14) Uani 1 1 d . . .
O O -0.03991(10) 0.30174(14) 0.3436(2) 0.0290(5) Uani 1 1 d . . .
N N -0.02078(13) 0.15904(16) 0.2606(3) 0.0265(5) Uani 1 1 d . . .
H1N H -0.0011 0.1221 0.2002 0.032 Uiso 1 1 d R . .
C1 C 0.04975(14) 0.28222(19) 0.1637(3) 0.0203(5) Uani 1 1 d . . .
C2 C 0.10140(16) 0.2302(2) 0.0832(3) 0.0304(7) Uani 1 1 d . . .
H2 H 0.1082 0.1656 0.0876 0.036 Uiso 1 1 calc R . .
C3 C 0.14032(18) 0.2916(3) -0.0036(3) 0.0441(9) Uani 1 1 d . . .
H3 H 0.1783 0.2753 -0.0676 0.053 Uiso 1 1 calc R . .
C4 C 0.11391(19) 0.3811(3) 0.0198(3) 0.0438(9) Uani 1 1 d . . .
H4 H 0.1306 0.4352 -0.0263 0.053 Uiso 1 1 calc R . .
C5 C 0.05792(15) 0.3764(2) 0.1246(3) 0.0282(6) Uani 1 1 d . . .
H5 H 0.0309 0.4267 0.1617 0.034 Uiso 1 1 calc R . .
C6 C 0.18414(13) 0.39914(18) 0.3908(3) 0.0185(5) Uani 1 1 d . . .
C7 C 0.17825(14) 0.30356(18) 0.4243(3) 0.0212(5) Uani 1 1 d . . .
H7 H 0.1456 0.2771 0.4913 0.025 Uiso 1 1 calc R . .
C8 C 0.22971(16) 0.2551(2) 0.3399(3) 0.0267(6) Uani 1 1 d . . .
H8 H 0.2375 0.1906 0.3405 0.032 Uiso 1 1 calc R . .
C9 C 0.26748(14) 0.3199(2) 0.2544(3) 0.0269(6) Uani 1 1 d . . .
H9 H 0.3050 0.3061 0.1879 0.032 Uiso 1 1 calc R . .
C10 C 0.24009(13) 0.40857(19) 0.2845(3) 0.0229(6) Uani 1 1 d . . .
H10 H 0.2558 0.4644 0.2422 0.027 Uiso 1 1 calc R . .
C11 C -0.00649(14) 0.24905(18) 0.2646(3) 0.0198(5) Uani 1 1 d . . .
C12 C 0.17507(14) 0.51492(18) 0.6393(3) 0.0223(6) Uani 1 1 d . . .
C13 C 0.24412(18) 0.4789(2) 0.6818(3) 0.0329(7) Uani 1 1 d . . .
H13 H 0.2684 0.4376 0.6194 0.039 Uiso 1 1 calc R . .
C14 C 0.2777(2) 0.5026(2) 0.8142(4) 0.0442(9) Uani 1 1 d . . .
H14 H 0.3245 0.4773 0.8423 0.053 Uiso 1 1 calc R . .
C15 C 0.2433(2) 0.5624(3) 0.9044(3) 0.0480(10) Uani 1 1 d . . .
H15 H 0.2665 0.5785 0.9949 0.058 Uiso 1 1 calc R . .
C16 C 0.1751(2) 0.5997(2) 0.8648(3) 0.0455(9) Uani 1 1 d . . .
H16 H 0.1516 0.6416 0.9275 0.055 Uiso 1 1 calc R . .
C17 C 0.14103(17) 0.5756(2) 0.7321(3) 0.0340(7) Uani 1 1 d . . .
H17 H 0.0940 0.6009 0.7051 0.041 Uiso 1 1 calc R . .
C18 C 0.13631(14) 0.58612(18) 0.3569(3) 0.0201(5) Uani 1 1 d . . .
C19 C 0.20165(15) 0.63716(19) 0.3585(3) 0.0241(6) Uani 1 1 d . . .
H19 H 0.2432 0.6174 0.4163 0.029 Uiso 1 1 calc R . .
C20 C 0.20648(17) 0.7168(2) 0.2761(3) 0.0294(6) Uani 1 1 d . . .
H20 H 0.2512 0.7512 0.2776 0.035 Uiso 1 1 calc R . .
C21 C 0.14601(19) 0.7457(2) 0.1919(3) 0.0345(7) Uani 1 1 d . . .
H21 H 0.1493 0.8001 0.1359 0.041 Uiso 1 1 calc R . .
C22 C 0.08106(18) 0.6961(2) 0.1887(3) 0.0332(7) Uani 1 1 d . . .
H22 H 0.0397 0.7163 0.1307 0.040 Uiso 1 1 calc R . .
C23 C 0.07608(16) 0.6165(2) 0.2705(3) 0.0264(6) Uani 1 1 d . . .
H23 H 0.0312 0.5824 0.2676 0.032 Uiso 1 1 calc R . .
C24 C -0.07935(18) 0.1197(2) 0.3438(4) 0.0411(8) Uani 1 1 d . . .
H24A H -0.0671 0.1266 0.4475 0.062 Uiso 1 1 calc R . .
H24B H -0.0846 0.0544 0.3201 0.062 Uiso 1 1 calc R . .
H24C H -0.1261 0.1514 0.3200 0.062 Uiso 1 1 calc R . .
C1S C 0.0000 0.8625(4) 0.5000 0.0666(19) Uani 1 2 d S . .
H1S H -0.0088 0.9001 0.5885 0.080 Uiso 0.50 1 d PR . .
Cl1S Cl 0.05505(10) 0.93185(15) 0.3962(2) 0.0554(4) Uani 0.50 1 d P . .
Cl2S Cl 0.06428(11) 0.76758(18) 0.5668(2) 0.0558(4) Uani 0.50 1 d P . .
Cl3S Cl -0.07796(10) 0.82782(18) 0.4514(2) 0.0558(4) Uani 0.50 1 d P . .
Cl1A Cl 0.00403(13) 0.94796(9) 1.03522(13) 0.0359(4) Uani 0.50 1 d P . .
O1A O -0.0346(3) 1.0240(3) 0.9695(6) 0.0512(13) Uani 0.50 1 d P . .
O3A O -0.0394(5) 0.8731(4) 1.0432(11) 0.090(3) Uani 0.50 1 d P . .
O2A O 0.0688(4) 0.9272(8) 0.9491(8) 0.102(3) Uani 0.50 1 d P . .
O4A O 0.0313(3) 0.9749(4) 1.1762(5) 0.0504(13) Uani 0.50 1 d P . .


_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 P 2.4256(6) 2_556 ?
Ag P 2.4256(6) . ?
Ag O 2.4681(19) . ?
Ag O 2.4681(19) 2_556 ?
Fe C7 2.028(3) . ?
Fe C6 2.031(2) . ?
Fe C1 2.041(3) . ?
Fe C5 2.042(3) . ?
Fe C8 2.043(3) . ?
Fe C3 2.043(3) . ?
Fe C2 2.045(3) . ?
Fe C10 2.046(2) . ?
Fe C9 2.050(3) . ?
Fe C4 2.051(3) . ?
P C6 1.793(3) . ?
P C18 1.826(3) . ?
P C12 1.829(3) . ?
O C11 1.231(3) . ?
N C11 1.337(4) . ?
N C24 1.446(4) . ?
N H1N 0.8602 . ?
C1 C5 1.428(4) . ?
C1 C2 1.429(4) . ?
C1 C11 1.481(3) . ?
C2 C3 1.405(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(4) . ?
C6 C10 1.438(3) . ?
C7 C8 1.420(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 1.389(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1S Cl3S 1.547(3) . ?
C1S Cl1S 1.729(4) . ?
C1S Cl2S 1.895(5) . ?
C1S H1S 1.0000 . ?
Cl1A O3A 1.347(7) . ?
Cl1A O4A 1.429(5) . ?
Cl1A O1A 1.433(4) . ?
Cl1A O2A 1.468(7) . ?

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 Ag P 142.99(3) 2_556 . ?
P Ag O 93.16(5) 2_556 . ?
P Ag O 115.50(4) . . ?
P Ag O 115.50(4) 2_556 2_556 ?
P Ag O 93.16(5) . 2_556 ?
O Ag O 80.19(10) . 2_556 ?
C7 Fe C6 41.29(11) . . ?
C7 Fe C1 108.16(10) . . ?
C6 Fe C1 123.07(10) . . ?
C7 Fe C5 125.25(11) . . ?
C6 Fe C5 108.57(11) . . ?
C1 Fe C5 40.94(11) . . ?
C7 Fe C8 40.84(10) . . ?
C6 Fe C8 69.04(11) . . ?
C1 Fe C8 123.75(12) . . ?
C5 Fe C8 161.37(11) . . ?
C7 Fe C3 156.42(14) . . ?
C6 Fe C3 160.29(13) . . ?
C1 Fe C3 68.20(11) . . ?
C5 Fe C3 68.28(14) . . ?
C8 Fe C3 120.34(14) . . ?
C7 Fe C2 121.72(12) . . ?
C6 Fe C2 158.61(11) . . ?
C1 Fe C2 40.94(11) . . ?
C5 Fe C2 68.71(12) . . ?
C8 Fe C2 106.40(13) . . ?
C3 Fe C2 40.18(13) . . ?
C7 Fe C10 69.16(11) . . ?
C6 Fe C10 41.30(9) . . ?
C1 Fe C10 159.18(11) . . ?
C5 Fe C10 122.65(11) . . ?
C8 Fe C10 68.57(12) . . ?
C3 Fe C10 122.70(11) . . ?
C2 Fe C10 158.28(10) . . ?
C7 Fe C9 68.59(11) . . ?
C6 Fe C9 68.74(10) . . ?
C1 Fe C9 159.51(12) . . ?
C5 Fe C9 157.27(12) . . ?
C8 Fe C9 40.61(12) . . ?
C3 Fe C9 106.23(12) . . ?
C2 Fe C9 122.22(12) . . ?
C10 Fe C9 40.39(11) . . ?
C7 Fe C4 162.16(14) . . ?
C6 Fe C4 124.76(14) . . ?
C1 Fe C4 68.34(11) . . ?
C5 Fe C4 40.71(12) . . ?
C8 Fe C4 155.81(13) . . ?
C3 Fe C4 40.22(15) . . ?
C2 Fe C4 67.92(14) . . ?
C10 Fe C4 107.52(12) . . ?
C9 Fe C4 120.98(12) . . ?
C6 P C18 105.04(12) . . ?
C6 P C12 104.07(12) . . ?
C18 P C12 103.40(12) . . ?
C6 P Ag 113.06(8) . . ?
C18 P Ag 116.03(9) . . ?
C12 P Ag 113.97(8) . . ?
C11 O Ag 133.18(17) . . ?
C11 N C24 121.2(2) . . ?
C11 N H1N 123.3 . . ?
C24 N H1N 114.9 . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 C11 123.5(2) . . ?
C2 C1 C11 128.8(3) . . ?
C5 C1 Fe 69.57(15) . . ?
C2 C1 Fe 69.68(15) . . ?
C11 C1 Fe 128.66(18) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe 69.83(17) . . ?
C1 C2 Fe 69.37(15) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 Fe 69.99(16) . . ?
C4 C3 Fe 70.19(18) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe C3 H3 125.9 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe 69.59(19) . . ?
C5 C4 Fe 69.30(16) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.8 . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 Fe 69.99(17) . . ?
C1 C5 Fe 69.50(15) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 125.8 . . ?
C7 C6 C10 107.4(2) . . ?
C7 C6 P 122.42(18) . . ?
C10 C6 P 130.1(2) . . ?
C7 C6 Fe 69.25(14) . . ?
C10 C6 Fe 69.90(14) . . ?
P C6 Fe 124.02(13) . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe 70.12(15) . . ?
C6 C7 Fe 69.46(15) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe 69.96(16) . . ?
C7 C8 Fe 69.04(16) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.6 . . ?
C10 C9 C8 108.7(2) . . ?
C10 C9 Fe 69.66(15) . . ?
C8 C9 Fe 69.43(16) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Fe 69.95(15) . . ?
C6 C10 Fe 68.80(14) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.7 . . ?
O C11 N 122.0(2) . . ?
O C11 C1 121.9(2) . . ?
N C11 C1 116.0(2) . . ?
C17 C12 C13 118.4(3) . . ?
C17 C12 P 118.2(2) . . ?
C13 C12 P 123.3(2) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.1(4) . . ?
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 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.7(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 118.5(2) . . ?
C19 C18 P 122.1(2) . . ?
C23 C18 P 119.3(2) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl3S C1S Cl1S 124.39(14) . . ?
Cl3S C1S Cl2S 113.3(3) . . ?
Cl1S C1S Cl2S 104.47(10) . . ?
Cl3S C1S H1S 104.3 . . ?
Cl1S C1S H1S 104.0 . . ?
Cl2S C1S H1S 104.3 . . ?
O3A Cl1A O4A 110.8(5) . . ?
O3A Cl1A O1A 112.0(4) . . ?
O4A Cl1A O1A 108.6(3) . . ?
O3A Cl1A O2A 109.8(7) . . ?
O4A Cl1A O2A 107.1(4) . . ?
O1A Cl1A O2A 108.4(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.057


# start Validation Reply Form
_vrf_PLAT430_tf20                
;
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O1A .. O4A .. 1.53 Ang. 
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O1A .. O2A .. 1.72 Ang. 
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O2A .. O3A .. 0.95 Ang. 
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O2A .. O4A .. 2.22 Ang. 
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O3A .. O3A .. 1.65 Ang. 
PROBLEM: PLAT430_ALERT_2_A Short Inter D...A Contact O3A .. O4A .. 2.52 Ang.  
PROBLEM: PLAT430_ALERT_2_B Short Inter D...A Contact O1A .. O3A .. 2.58 Ang.  
PROBLEM: PLAT430_ALERT_2_B Short Inter D...A Contact O2A .. O2A .. 2.68 Ang.  
RESPONSE: These intermolecular "contacts" calculated by Platon pertain to 
perchlorate anion which is disordered over a symmetry element. They are
meaningless (not encountered in the crystal) as they involve atoms of the
same structural motif but in its two different orientations.
;
####################################################################### 
# 
# 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_tfs
_database_code_depnum_ccdc_archive 'CCDC 1029519'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Ag2 Cl2 Fe2 N2 O8 P2 S2'
_chemical_formula_sum            'C50 H48 Ag2 Cl2 Fe2 N2 O8 P2 S2'
_chemical_formula_weight         1329.30

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'
S S 0.1246 0.1234 '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      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                   7.9090(2)
_cell_length_b                   16.0180(5)
_cell_length_c                   19.5538(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0751(11)
_cell_angle_gamma                90.00
_cell_volume                     2452.64(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5427
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.95

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_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            18097
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5350
_reflns_number_gt                4239
_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)+(0.0465P)²+14.8925P] 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         5350
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.41835(5) 0.89018(3) 1.01803(2) 0.02788(13) Uani 1 1 d . . .
Fe Fe 0.14147(9) 0.85651(4) 0.83349(3) 0.01686(16) Uani 1 1 d . . .
P P 0.28099(16) 0.75774(8) 0.98569(6) 0.0191(3) Uani 1 1 d . . .
S S 0.29206(17) 1.03402(8) 0.96495(6) 0.0230(3) Uani 1 1 d . . .
N N 0.2006(5) 1.1170(2) 0.8496(2) 0.0179(8) Uani 1 1 d . . .
C1 C 0.2535(6) 0.9716(3) 0.8315(2) 0.0163(9) Uani 1 1 d . . .
C2 C 0.1456(6) 0.9537(3) 0.7677(3) 0.0224(10) Uani 1 1 d . . .
H2 H 0.0488 0.9852 0.7484 0.027 Uiso 1 1 calc R . .
C3 C 0.2081(7) 0.8811(3) 0.7388(3) 0.0271(12) Uani 1 1 d . . .
H3 H 0.1611 0.8553 0.6966 0.033 Uiso 1 1 calc R . .
C4 C 0.3546(7) 0.8533(3) 0.7842(3) 0.0234(11) Uani 1 1 d . . .
H4 H 0.4224 0.8059 0.7774 0.028 Uiso 1 1 calc R . .
C5 C 0.3812(6) 0.9085(3) 0.8411(3) 0.0182(10) Uani 1 1 d . . .
H5 H 0.4694 0.9042 0.8793 0.022 Uiso 1 1 calc R . .
C6 C 0.1155(6) 0.7814(3) 0.9160(2) 0.0192(10) Uani 1 1 d . . .
C7 C 0.0018(6) 0.8521(3) 0.9136(3) 0.0216(10) Uani 1 1 d . . .
H7 H 0.0014 0.8931 0.9487 0.026 Uiso 1 1 calc R . .
C8 C -0.1091(6) 0.8501(3) 0.8501(3) 0.0263(11) Uani 1 1 d . . .
H8 H -0.1968 0.8892 0.8353 0.032 Uiso 1 1 calc R . .
C9 C -0.0665(7) 0.7795(3) 0.8125(3) 0.0259(11) Uani 1 1 d . . .
H9 H -0.1203 0.7634 0.7679 0.031 Uiso 1 1 calc R . .
C10 C 0.0707(6) 0.7368(3) 0.8528(2) 0.0201(10) Uani 1 1 d . . .
H10 H 0.1234 0.6871 0.8398 0.024 Uiso 1 1 calc R . .
C11 C 0.2434(6) 1.0443(3) 0.8769(2) 0.0158(9) Uani 1 1 d . . .
C12 C 0.1718(6) 0.6932(3) 1.0427(2) 0.0195(10) Uani 1 1 d . . .
C13 C 0.0172(7) 0.6543(3) 1.0198(3) 0.0268(11) Uani 1 1 d . . .
H13 H -0.0381 0.6646 0.9742 0.032 Uiso 1 1 calc R . .
C14 C -0.0574(8) 0.6007(4) 1.0627(3) 0.0342(13) Uani 1 1 d . . .
H14 H -0.1626 0.5740 1.0463 0.041 Uiso 1 1 calc R . .
C15 C 0.0215(8) 0.5863(3) 1.1293(3) 0.0351(14) Uani 1 1 d . . .
H15 H -0.0287 0.5492 1.1586 0.042 Uiso 1 1 calc R . .
C16 C 0.1728(8) 0.6256(3) 1.1529(3) 0.0327(13) Uani 1 1 d . . .
H16 H 0.2264 0.6158 1.1987 0.039 Uiso 1 1 calc R . .
C17 C 0.2477(7) 0.6791(3) 1.1107(3) 0.0274(12) Uani 1 1 d . . .
H17 H 0.3515 0.7065 1.1279 0.033 Uiso 1 1 calc R . .
C18 C 0.4116(6) 0.6805(3) 0.9473(2) 0.0188(10) Uani 1 1 d . . .
C19 C 0.5519(6) 0.7087(3) 0.9187(3) 0.0233(11) Uani 1 1 d . . .
H19 H 0.5825 0.7661 0.9221 0.028 Uiso 1 1 calc R . .
C20 C 0.6484(6) 0.6531(4) 0.8851(3) 0.0288(12) Uani 1 1 d . . .
H20 H 0.7426 0.6730 0.8645 0.035 Uiso 1 1 calc R . .
C21 C 0.6074(7) 0.5698(4) 0.8817(3) 0.0284(12) Uani 1 1 d . . .
H21 H 0.6736 0.5319 0.8591 0.034 Uiso 1 1 calc R . .
C22 C 0.4702(8) 0.5414(4) 0.9110(3) 0.0355(14) Uani 1 1 d . . .
H22 H 0.4423 0.4837 0.9090 0.043 Uiso 1 1 calc R . .
C23 C 0.3720(7) 0.5967(4) 0.9436(3) 0.0322(13) Uani 1 1 d . . .
H23 H 0.2769 0.5766 0.9635 0.039 Uiso 1 1 calc R . .
C24 C 0.2020(7) 1.1374(3) 0.7765(3) 0.0246(11) Uani 1 1 d . . .
H24A H 0.2658 1.0944 0.7551 0.037 Uiso 1 1 calc R . .
H24B H 0.2567 1.1918 0.7728 0.037 Uiso 1 1 calc R . .
H24C H 0.0844 1.1395 0.7527 0.037 Uiso 1 1 calc R . .
C25 C 0.1705(7) 1.1893(3) 0.8918(3) 0.0278(12) Uani 1 1 d . . .
H25A H 0.1124 1.1713 0.9304 0.042 Uiso 1 1 calc R . .
H25B H 0.0990 1.2299 0.8635 0.042 Uiso 1 1 calc R . .
H25C H 0.2800 1.2152 0.9099 0.042 Uiso 1 1 calc R . .
Cl Cl 0.29286(19) 0.91140(8) 1.18123(7) 0.0324(3) Uani 1 1 d . . .
O1 O 0.4350(6) 0.8673(4) 1.1615(3) 0.0702(18) Uani 1 1 d . . .
O2 O 0.3459(10) 0.9715(4) 1.2323(3) 0.093(2) Uani 1 1 d . . .
O3 O 0.1844(6) 0.8530(3) 1.2063(3) 0.0533(13) Uani 1 1 d . . .
O4 O 0.2063(11) 0.9502(4) 1.1200(3) 0.098(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag P 2.4264(13) . ?
Ag S 2.5722(14) 3_677 ?
Ag S 2.6632(13) . ?
Fe C2 2.022(5) . ?
Fe C3 2.034(5) . ?
Fe C7 2.041(5) . ?
Fe C6 2.046(5) . ?
Fe C10 2.047(5) . ?
Fe C1 2.048(5) . ?
Fe C9 2.051(5) . ?
Fe C8 2.055(5) . ?
Fe C4 2.056(5) . ?
Fe C5 2.057(5) . ?
P C6 1.792(5) . ?
P C12 1.824(5) . ?
P C18 1.838(5) . ?
S C11 1.719(5) . ?
S Ag 2.5722(14) 3_677 ?
N C11 1.307(6) . ?
N C25 1.461(6) . ?
N C24 1.468(6) . ?
C1 C5 1.423(7) . ?
C1 C2 1.437(7) . ?
C1 C11 1.472(7) . ?
C2 C3 1.413(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.428(7) . ?
C6 C7 1.443(7) . ?
C7 C8 1.417(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.389(7) . ?
C12 C17 1.398(7) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.378(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.397(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl O3 1.404(5) . ?
Cl O2 1.407(5) . ?
Cl O1 1.426(5) . ?
Cl O4 1.435(6) . ?

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 Ag S 143.54(5) . 3_677 ?
P Ag S 121.68(4) . . ?
S Ag S 85.44(4) 3_677 . ?
C2 Fe C3 40.8(2) . . ?
C2 Fe C7 125.0(2) . . ?
C3 Fe C7 160.6(2) . . ?
C2 Fe C6 165.1(2) . . ?
C3 Fe C6 154.1(2) . . ?
C7 Fe C6 41.36(19) . . ?
C2 Fe C10 150.1(2) . . ?
C3 Fe C10 117.5(2) . . ?
C7 Fe C10 68.6(2) . . ?
C6 Fe C10 40.84(19) . . ?
C2 Fe C1 41.35(19) . . ?
C3 Fe C1 68.9(2) . . ?
C7 Fe C1 109.15(19) . . ?
C6 Fe C1 129.51(19) . . ?
C10 Fe C1 167.6(2) . . ?
C2 Fe C9 114.8(2) . . ?
C3 Fe C9 103.7(2) . . ?
C7 Fe C9 68.1(2) . . ?
C6 Fe C9 68.8(2) . . ?
C10 Fe C9 40.7(2) . . ?
C1 Fe C9 151.0(2) . . ?
C2 Fe C8 103.9(2) . . ?
C3 Fe C8 122.2(2) . . ?
C7 Fe C8 40.5(2) . . ?
C6 Fe C8 68.9(2) . . ?
C10 Fe C8 68.2(2) . . ?
C1 Fe C8 118.5(2) . . ?
C9 Fe C8 40.3(2) . . ?
C2 Fe C4 68.5(2) . . ?
C3 Fe C4 40.9(2) . . ?
C7 Fe C4 157.9(2) . . ?
C6 Fe C4 122.3(2) . . ?
C10 Fe C4 109.1(2) . . ?
C1 Fe C4 68.17(19) . . ?
C9 Fe C4 125.3(2) . . ?
C8 Fe C4 160.9(2) . . ?
C2 Fe C5 68.7(2) . . ?
C3 Fe C5 68.5(2) . . ?
C7 Fe C5 123.4(2) . . ?
C6 Fe C5 112.0(2) . . ?
C10 Fe C5 129.7(2) . . ?
C1 Fe C5 40.55(18) . . ?
C9 Fe C5 164.4(2) . . ?
C8 Fe C5 155.3(2) . . ?
C4 Fe C5 40.19(19) . . ?
C6 P C12 103.1(2) . . ?
C6 P C18 102.9(2) . . ?
C12 P C18 102.1(2) . . ?
C6 P Ag 105.43(16) . . ?
C12 P Ag 124.68(16) . . ?
C18 P Ag 115.98(16) . . ?
C11 S Ag 98.89(16) . 3_677 ?
C11 S Ag 119.46(17) . . ?
Ag S Ag 94.56(4) 3_677 . ?
C11 N C25 121.9(4) . . ?
C11 N C24 124.0(4) . . ?
C25 N C24 113.5(4) . . ?
C5 C1 C2 107.3(4) . . ?
C5 C1 C11 125.4(4) . . ?
C2 C1 C11 127.2(4) . . ?
C5 C1 Fe 70.0(3) . . ?
C2 C1 Fe 68.3(3) . . ?
C11 C1 Fe 129.8(3) . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 Fe 70.1(3) . . ?
C1 C2 Fe 70.3(3) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.3 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 Fe 69.1(3) . . ?
C4 C3 Fe 70.4(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 Fe 69.9(3) . . ?
C3 C4 Fe 68.7(3) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 Fe 69.9(3) . . ?
C1 C5 Fe 69.4(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.5 . . ?
C10 C6 C7 106.6(4) . . ?
C10 C6 P 128.2(4) . . ?
C7 C6 P 125.1(4) . . ?
C10 C6 Fe 69.6(3) . . ?
C7 C6 Fe 69.1(3) . . ?
P C6 Fe 125.5(3) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe 70.3(3) . . ?
C6 C7 Fe 69.5(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 Fe 69.7(3) . . ?
C7 C8 Fe 69.2(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.3(5) . . ?
C8 C9 Fe 70.0(3) . . ?
C10 C9 Fe 69.5(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 108.5(4) . . ?
C9 C10 Fe 69.8(3) . . ?
C6 C10 Fe 69.5(3) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.5 . . ?
N C11 C1 119.5(4) . . ?
N C11 S 120.2(4) . . ?
C1 C11 S 120.3(3) . . ?
C13 C12 C17 118.4(5) . . ?
C13 C12 P 121.8(4) . . ?
C17 C12 P 119.7(4) . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 119.1(5) . . ?
C23 C18 P 122.7(4) . . ?
C19 C18 P 118.2(4) . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.5(5) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 H25A 109.5 . . ?
N C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 Cl O2 110.1(3) . . ?
O3 Cl O1 107.9(4) . . ?
O2 Cl O1 111.3(4) . . ?
O3 Cl O4 109.7(4) . . ?
O2 Cl O4 110.8(4) . . ?
O1 Cl O4 106.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.374
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_tf43
_database_code_depnum_ccdc_archive 'CCDC 1029520'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 Au Cl Fe N P S'
_chemical_formula_sum            'C25 H24 Au Cl Fe N P S'
_chemical_formula_weight         689.75

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'
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'

_symmetry_cell_setting           orthorhombic
_space_group_name_H-M            'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   37.4298(9)
_cell_length_b                   9.4501(2)
_cell_length_c                   13.3460(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4720.69(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    7.106
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.415

_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            27368
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8998
_reflns_number_gt                8246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_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)+(0.0462P)²+4.5605P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_number_reflns         8998
_refine_ls_number_parameters     563
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.005
_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 1.024758(6) 0.71194(3) 0.27568(3) 0.01846(7) Uani 1 1 d . . .
Fe1 Fe 0.95805(2) 1.03006(11) 0.15280(8) 0.0174(2) Uani 1 1 d . . .
Cl1 Cl 1.08602(4) 0.71398(19) 0.2812(2) 0.0241(4) Uani 1 1 d . . .
S1 S 1.02950(6) 1.2644(2) 0.2702(3) 0.0386(5) Uani 1 1 d . . .
P1 P 0.96518(4) 0.71200(19) 0.2751(2) 0.0169(3) Uani 1 1 d . . .
N1 N 1.06802(15) 1.0718(7) 0.1755(5) 0.0264(15) Uani 1 1 d . . .
C101 C 1.00792(18) 1.0981(8) 0.1127(6) 0.0210(16) Uani 1 1 d . . .
C102 C 0.9817(2) 1.1935(9) 0.0769(6) 0.0275(18) Uani 1 1 d U . .
H102 H 0.9798 1.2909 0.0939 0.033 Uiso 1 1 calc R . .
C103 C 0.9584(2) 1.1180(8) 0.0108(6) 0.0278(17) Uani 1 1 d U . .
H103 H 0.9387 1.1567 -0.0248 0.033 Uiso 1 1 calc R . .
C104 C 0.96976(18) 0.9776(8) 0.0078(6) 0.0235(16) Uani 1 1 d U . .
H104 H 0.9589 0.9042 -0.0301 0.028 Uiso 1 1 calc R . .
C105 C 1.00003(19) 0.9617(8) 0.0704(5) 0.0210(16) Uani 1 1 d U . .
H105 H 1.0128 0.8764 0.0822 0.025 Uiso 1 1 calc R . .
C106 C 0.94566(16) 0.8834(8) 0.2589(5) 0.0186(16) Uani 1 1 d . . .
C107 C 0.95681(19) 1.0118(8) 0.3035(5) 0.0204(16) Uani 1 1 d . . .
H107 H 0.9768 1.0225 0.3468 0.024 Uiso 1 1 calc R . .
C108 C 0.93367(19) 1.1208(8) 0.2737(7) 0.0273(16) Uani 1 1 d . . .
H108 H 0.9351 1.2168 0.2942 0.033 Uiso 1 1 calc R . .
C109 C 0.90815(19) 1.0636(9) 0.2084(6) 0.0265(18) Uani 1 1 d . . .
H109 H 0.8897 1.1151 0.1761 0.032 Uiso 1 1 calc R . .
C110 C 0.91438(17) 0.9163(9) 0.1986(6) 0.0226(16) Uani 1 1 d . . .
H110 H 0.9007 0.8515 0.1599 0.027 Uiso 1 1 calc R . .
C111 C 1.0369(2) 1.1402(9) 0.1844(6) 0.0249(17) Uani 1 1 d . . .
C112 C 0.94381(18) 0.6062(8) 0.1787(6) 0.0187(16) Uani 1 1 d . . .
C113 C 0.9582(2) 0.6045(9) 0.0820(7) 0.036(2) Uani 1 1 d . . .
H113 H 0.9799 0.6535 0.0686 0.043 Uiso 1 1 calc R . .
C114 C 0.9409(2) 0.5309(9) 0.0045(6) 0.035(2) Uani 1 1 d . . .
H114 H 0.9506 0.5308 -0.0613 0.042 Uiso 1 1 calc R . .
C115 C 0.90979(19) 0.4589(8) 0.0247(8) 0.0324(18) Uani 1 1 d . . .
H115 H 0.8978 0.4091 -0.0273 0.039 Uiso 1 1 calc R . .
C116 C 0.8961(2) 0.4591(9) 0.1198(6) 0.032(2) Uani 1 1 d . . .
H116 H 0.8749 0.4075 0.1332 0.038 Uiso 1 1 calc R . .
C117 C 0.91260(19) 0.5328(9) 0.1975(6) 0.0275(18) Uani 1 1 d . . .
H117 H 0.9024 0.5327 0.2628 0.033 Uiso 1 1 calc R . .
C118 C 0.94736(19) 0.6396(8) 0.3910(6) 0.0219(17) Uani 1 1 d . . .
C119 C 0.9608(2) 0.5125(11) 0.4250(8) 0.047(3) Uani 1 1 d . . .
H119 H 0.9797 0.4668 0.3902 0.056 Uiso 1 1 calc R . .
C120 C 0.9466(2) 0.4530(14) 0.5100(10) 0.067(4) Uani 1 1 d . . .
H120 H 0.9560 0.3661 0.5341 0.081 Uiso 1 1 calc R . .
C121 C 0.9193(2) 0.5159(11) 0.5601(7) 0.039(2) Uani 1 1 d . . .
H121 H 0.9100 0.4730 0.6189 0.047 Uiso 1 1 calc R . .
C122 C 0.9051(2) 0.6410(8) 0.5265(8) 0.0334(18) Uani 1 1 d . . .
H122 H 0.8859 0.6846 0.5614 0.040 Uiso 1 1 calc R . .
C123 C 0.9190(2) 0.7028(9) 0.4410(6) 0.0255(17) Uani 1 1 d . . .
H123 H 0.9092 0.7887 0.4164 0.031 Uiso 1 1 calc R . .
C124 C 1.0963(2) 1.0929(11) 0.2498(7) 0.042(2) Uani 1 1 d . . .
H12A H 1.1083 1.1836 0.2373 0.050 Uiso 1 1 calc R . .
H12B H 1.1138 1.0160 0.2446 0.050 Uiso 1 1 calc R . .
H12C H 1.0859 1.0934 0.3171 0.050 Uiso 1 1 calc R . .
C125 C 1.0787(2) 0.9859(10) 0.0893(6) 0.0291(19) Uani 1 1 d . . .
H12D H 1.0756 0.8854 0.1054 0.035 Uiso 1 1 calc R . .
H12E H 1.1039 1.0044 0.0735 0.035 Uiso 1 1 calc R . .
H12F H 1.0639 1.0103 0.0314 0.035 Uiso 1 1 calc R . .
Au2 Au 0.226702(6) 0.16216(3) 1.02531(3) 0.01797(7) Uani 1 1 d . . .
Fe2 Fe 0.29540(3) -0.13051(10) 0.91157(8) 0.0167(2) Uani 1 1 d . . .
Cl2 Cl 0.16731(4) 0.1133(2) 1.03912(18) 0.0345(5) Uani 1 1 d . . .
S2 S 0.22632(5) -0.3711(2) 1.0313(3) 0.0367(5) Uani 1 1 d . . .
P2 P 0.28567(4) 0.19102(17) 1.01763(18) 0.0134(4) Uani 1 1 d . . .
N2 N 0.18395(17) -0.2180(7) 0.9171(5) 0.0278(15) Uani 1 1 d . . .
C201 C 0.2465(2) -0.2108(8) 0.8679(5) 0.0207(16) Uani 1 1 d . . .
C202 C 0.2754(2) -0.3001(9) 0.8355(6) 0.0265(18) Uani 1 1 d . . .
H202 H 0.2788 -0.3965 0.8536 0.032 Uiso 1 1 calc R . .
C203 C 0.2975(2) -0.2214(9) 0.7733(8) 0.0356(18) Uani 1 1 d . . .
H203 H 0.3185 -0.2554 0.7413 0.043 Uiso 1 1 calc R . .
C204 C 0.2838(2) -0.0815(9) 0.7652(6) 0.0322(18) Uani 1 1 d . . .
H204 H 0.2936 -0.0066 0.7266 0.039 Uiso 1 1 calc R . .
C205 C 0.2525(2) -0.0749(8) 0.8257(5) 0.0216(16) Uani 1 1 d . . .
H205 H 0.2381 0.0066 0.8362 0.026 Uiso 1 1 calc R . .
C206 C 0.30703(15) 0.0226(7) 1.0119(5) 0.0156(14) Uani 1 1 d U . .
C207 C 0.29487(19) -0.1032(8) 1.0611(5) 0.0206(15) Uani 1 1 d . . .
H207 H 0.2745 -0.1100 1.1034 0.025 Uiso 1 1 calc R . .
C208 C 0.31826(18) -0.2159(7) 1.0361(6) 0.0202(15) Uani 1 1 d U . .
H208 H 0.3165 -0.3110 1.0586 0.024 Uiso 1 1 calc R . .
C209 C 0.3452(2) -0.1593(9) 0.9704(7) 0.0279(18) Uani 1 1 d . . .
H209 H 0.3642 -0.2116 0.9413 0.034 Uiso 1 1 calc R . .
C210 C 0.33875(18) -0.0132(8) 0.9562(6) 0.0224(17) Uani 1 1 d . . .
H210 H 0.3528 0.0498 0.9172 0.027 Uiso 1 1 calc R . .
C211 C 0.2171(2) -0.2626(8) 0.9361(5) 0.0205(16) Uani 1 1 d . . .
C212 C 0.30295(18) 0.2902(8) 0.9118(6) 0.0171(15) Uani 1 1 d . . .
C213 C 0.2821(2) 0.3026(7) 0.8248(6) 0.0186(15) Uani 1 1 d . . .
H213 H 0.2584 0.2670 0.8234 0.022 Uiso 1 1 calc R . .
C214 C 0.2966(2) 0.3675(8) 0.7411(6) 0.0229(16) Uani 1 1 d . . .
H214 H 0.2829 0.3747 0.6814 0.028 Uiso 1 1 calc R . .
C215 C 0.3306(2) 0.4215(8) 0.7438(6) 0.0238(18) Uani 1 1 d . . .
H215 H 0.3401 0.4676 0.6865 0.029 Uiso 1 1 calc R . .
C216 C 0.3510(2) 0.4093(8) 0.8295(6) 0.0260(18) Uani 1 1 d . . .
H216 H 0.3746 0.4458 0.8304 0.031 Uiso 1 1 calc R . .
C217 C 0.33741(19) 0.3447(8) 0.9134(6) 0.0215(15) Uani 1 1 d . . .
H217 H 0.3515 0.3373 0.9723 0.026 Uiso 1 1 calc R . .
C218 C 0.30281(17) 0.2767(8) 1.1295(5) 0.0169(15) Uani 1 1 d . . .
C219 C 0.29317(19) 0.4177(8) 1.1482(7) 0.0261(17) Uani 1 1 d . . .
H219 H 0.2802 0.4693 1.0990 0.031 Uiso 1 1 calc R . .
C220 C 0.3022(2) 0.4817(9) 1.2365(7) 0.033(2) Uani 1 1 d . . .
H220 H 0.2960 0.5779 1.2480 0.039 Uiso 1 1 calc R . .
C221 C 0.3204(2) 0.4049(11) 1.3099(6) 0.034(2) Uani 1 1 d . . .
H221 H 0.3254 0.4473 1.3729 0.040 Uiso 1 1 calc R . .
C222 C 0.3310(2) 0.2701(10) 1.2917(7) 0.034(2) Uani 1 1 d . . .
H222 H 0.3446 0.2200 1.3402 0.041 Uiso 1 1 calc R . .
C223 C 0.32173(19) 0.2057(8) 1.2013(6) 0.0245(17) Uani 1 1 d . . .
H223 H 0.3287 0.1105 1.1894 0.029 Uiso 1 1 calc R . .
C224 C 0.1550(2) -0.2547(9) 0.9852(8) 0.037(2) Uani 1 1 d . . .
H22A H 0.1480 -0.3535 0.9744 0.044 Uiso 1 1 calc R . .
H22B H 0.1345 -0.1929 0.9724 0.044 Uiso 1 1 calc R . .
H22C H 0.1630 -0.2424 1.0545 0.044 Uiso 1 1 calc R . .
C225 C 0.1725(2) -0.1489(10) 0.8261(7) 0.034(2) Uani 1 1 d . . .
H22D H 0.1692 -0.0476 0.8389 0.041 Uiso 1 1 calc R . .
H22E H 0.1499 -0.1903 0.8036 0.041 Uiso 1 1 calc R . .
H22F H 0.1907 -0.1618 0.7741 0.041 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 P1 2.2299(15) . ?
Au1 Cl1 2.2941(14) . ?
Fe1 C107 2.020(7) . ?
Fe1 C105 2.024(7) . ?
Fe1 C109 2.035(7) . ?
Fe1 C106 2.035(7) . ?
Fe1 C108 2.042(8) . ?
Fe1 C104 2.045(8) . ?
Fe1 C101 2.045(7) . ?
Fe1 C102 2.047(8) . ?
Fe1 C110 2.049(7) . ?
Fe1 C103 2.070(8) . ?
S1 C111 1.664(9) . ?
P1 C106 1.790(7) . ?
P1 C112 1.815(8) . ?
P1 C118 1.818(8) . ?
N1 C111 1.336(10) . ?
N1 C125 1.464(10) . ?
N1 C124 1.465(9) . ?
C101 C102 1.417(11) . ?
C101 C105 1.438(11) . ?
C101 C111 1.501(11) . ?
C102 C103 1.431(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.394(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.415(10) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.415(10) . ?
C106 C110 1.455(9) . ?
C107 C108 1.403(10) . ?
C107 H107 0.9500 . ?
C108 C109 1.401(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.417(11) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C112 C117 1.382(10) . ?
C112 C113 1.400(12) . ?
C113 C114 1.405(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.377(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.368(13) . ?
C115 H115 0.9500 . ?
C116 C117 1.393(11) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.380(12) . ?
C118 C123 1.388(11) . ?
C119 C120 1.373(14) . ?
C119 H119 0.9500 . ?
C120 C121 1.357(14) . ?
C120 H120 0.9500 . ?
C121 C122 1.373(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.384(12) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
Au2 P2 2.2262(16) . ?
Au2 Cl2 2.2778(16) . ?
Fe2 C207 2.013(7) . ?
Fe2 C206 2.019(7) . ?
Fe2 C208 2.036(8) . ?
Fe2 C203 2.037(10) . ?
Fe2 C202 2.040(8) . ?
Fe2 C205 2.040(7) . ?
Fe2 C209 2.040(8) . ?
Fe2 C210 2.053(7) . ?
Fe2 C204 2.054(9) . ?
Fe2 C201 2.065(8) . ?
S2 C211 1.669(8) . ?
P2 C206 1.783(7) . ?
P2 C212 1.815(8) . ?
P2 C218 1.816(8) . ?
N2 C211 1.334(9) . ?
N2 C225 1.444(10) . ?
N2 C224 1.456(11) . ?
C201 C205 1.420(11) . ?
C201 C202 1.438(11) . ?
C201 C211 1.511(11) . ?
C202 C203 1.389(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.423(12) . ?
C203 H203 0.9500 . ?
C204 C205 1.422(11) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.432(10) . ?
C206 C210 1.441(9) . ?
C207 C208 1.419(10) . ?
C207 H207 0.9500 . ?
C208 C209 1.439(11) . ?
C208 H208 0.9500 . ?
C209 C210 1.414(11) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C212 C217 1.389(10) . ?
C212 C213 1.403(11) . ?
C213 C214 1.386(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.371(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.380(11) . ?
C215 H215 0.9500 . ?
C216 C217 1.373(11) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C223 1.368(10) . ?
C218 C219 1.403(11) . ?
C219 C220 1.367(12) . ?
C219 H219 0.9500 . ?
C220 C221 1.397(13) . ?
C220 H220 0.9500 . ?
C221 C222 1.355(13) . ?
C221 H221 0.9500 . ?
C222 C223 1.395(12) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 H22A 0.9800 . ?
C224 H22B 0.9800 . ?
C224 H22C 0.9800 . ?
C225 H22D 0.9800 . ?
C225 H22E 0.9800 . ?
C225 H22F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 178.31(11) . . ?
C107 Fe1 C105 122.1(3) . . ?
C107 Fe1 C109 68.2(3) . . ?
C105 Fe1 C109 163.9(3) . . ?
C107 Fe1 C106 40.8(3) . . ?
C105 Fe1 C106 109.7(3) . . ?
C109 Fe1 C106 69.1(3) . . ?
C107 Fe1 C108 40.4(3) . . ?
C105 Fe1 C108 155.5(3) . . ?
C109 Fe1 C108 40.2(3) . . ?
C106 Fe1 C108 68.6(3) . . ?
C107 Fe1 C104 157.9(3) . . ?
C105 Fe1 C104 40.7(3) . . ?
C109 Fe1 C104 125.4(3) . . ?
C106 Fe1 C104 122.8(3) . . ?
C108 Fe1 C104 160.9(3) . . ?
C107 Fe1 C101 108.0(3) . . ?
C105 Fe1 C101 41.4(3) . . ?
C109 Fe1 C101 152.2(3) . . ?
C106 Fe1 C101 127.1(3) . . ?
C108 Fe1 C101 118.8(3) . . ?
C104 Fe1 C101 68.5(3) . . ?
C107 Fe1 C102 124.6(3) . . ?
C105 Fe1 C102 68.7(3) . . ?
C109 Fe1 C102 117.3(3) . . ?
C106 Fe1 C102 163.0(3) . . ?
C108 Fe1 C102 105.5(3) . . ?
C104 Fe1 C102 67.8(3) . . ?
C101 Fe1 C102 40.5(3) . . ?
C107 Fe1 C110 68.9(3) . . ?
C105 Fe1 C110 127.9(3) . . ?
C109 Fe1 C110 40.6(3) . . ?
C106 Fe1 C110 41.7(3) . . ?
C108 Fe1 C110 68.2(3) . . ?
C104 Fe1 C110 109.0(3) . . ?
C101 Fe1 C110 166.1(3) . . ?
C102 Fe1 C110 152.5(3) . . ?
C107 Fe1 C103 161.2(3) . . ?
C105 Fe1 C103 68.0(3) . . ?
C109 Fe1 C103 106.1(3) . . ?
C106 Fe1 C103 155.8(3) . . ?
C108 Fe1 C103 123.9(3) . . ?
C104 Fe1 C103 39.6(3) . . ?
C101 Fe1 C103 68.2(3) . . ?
C102 Fe1 C103 40.7(3) . . ?
C110 Fe1 C103 119.2(3) . . ?
C106 P1 C112 103.5(3) . . ?
C106 P1 C118 107.1(4) . . ?
C112 P1 C118 103.5(3) . . ?
C106 P1 Au1 114.1(2) . . ?
C112 P1 Au1 116.3(2) . . ?
C118 P1 Au1 111.3(3) . . ?
C111 N1 C125 125.2(6) . . ?
C111 N1 C124 120.3(7) . . ?
C125 N1 C124 114.1(6) . . ?
C102 C101 C105 107.2(7) . . ?
C102 C101 C111 123.3(7) . . ?
C105 C101 C111 129.5(7) . . ?
C102 C101 Fe1 69.8(4) . . ?
C105 C101 Fe1 68.5(4) . . ?
C111 C101 Fe1 125.3(5) . . ?
C101 C102 C103 108.2(7) . . ?
C101 C102 Fe1 69.7(4) . . ?
C103 C102 Fe1 70.5(5) . . ?
C101 C102 H102 125.9 . . ?
C103 C102 H102 125.9 . . ?
Fe1 C102 H102 125.5 . . ?
C104 C103 C102 107.8(7) . . ?
C104 C103 Fe1 69.2(5) . . ?
C102 C103 Fe1 68.8(5) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
Fe1 C103 H103 127.4 . . ?
C103 C104 C105 109.2(7) . . ?
C103 C104 Fe1 71.2(5) . . ?
C105 C104 Fe1 68.9(4) . . ?
C103 C104 H104 125.4 . . ?
C105 C104 H104 125.4 . . ?
Fe1 C104 H104 126.2 . . ?
C104 C105 C101 107.5(7) . . ?
C104 C105 Fe1 70.4(4) . . ?
C101 C105 Fe1 70.1(4) . . ?
C104 C105 H105 126.2 . . ?
C101 C105 H105 126.2 . . ?
Fe1 C105 H105 124.8 . . ?
C107 C106 C110 106.7(6) . . ?
C107 C106 P1 127.2(5) . . ?
C110 C106 P1 126.1(6) . . ?
C107 C106 Fe1 69.0(4) . . ?
C110 C106 Fe1 69.6(4) . . ?
P1 C106 Fe1 127.4(4) . . ?
C108 C107 C106 109.2(7) . . ?
C108 C107 Fe1 70.7(5) . . ?
C106 C107 Fe1 70.2(4) . . ?
C108 C107 H107 125.4 . . ?
C106 C107 H107 125.4 . . ?
Fe1 C107 H107 125.4 . . ?
C109 C108 C107 108.3(7) . . ?
C109 C108 Fe1 69.6(5) . . ?
C107 C108 Fe1 68.9(4) . . ?
C109 C108 H108 125.9 . . ?
C107 C108 H108 125.9 . . ?
Fe1 C108 H108 127.2 . . ?
C108 C109 C110 108.9(7) . . ?
C108 C109 Fe1 70.2(4) . . ?
C110 C109 Fe1 70.3(4) . . ?
C108 C109 H109 125.5 . . ?
C110 C109 H109 125.5 . . ?
Fe1 C109 H109 125.6 . . ?
C109 C110 C106 106.9(7) . . ?
C109 C110 Fe1 69.1(4) . . ?
C106 C110 Fe1 68.6(4) . . ?
C109 C110 H110 126.5 . . ?
C106 C110 H110 126.5 . . ?
Fe1 C110 H110 127.2 . . ?
N1 C111 C101 116.5(7) . . ?
N1 C111 S1 123.2(6) . . ?
C101 C111 S1 120.3(6) . . ?
C117 C112 C113 119.2(7) . . ?
C117 C112 P1 121.4(6) . . ?
C113 C112 P1 119.3(6) . . ?
C112 C113 C114 120.5(8) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 119.4(8) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C116 C115 C114 119.8(8) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 121.8(8) . . ?
C115 C116 H116 119.1 . . ?
C117 C116 H116 119.1 . . ?
C112 C117 C116 119.3(8) . . ?
C112 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C119 C118 C123 119.7(8) . . ?
C119 C118 P1 118.3(7) . . ?
C123 C118 P1 121.8(6) . . ?
C120 C119 C118 119.1(9) . . ?
C120 C119 H119 120.5 . . ?
C118 C119 H119 120.5 . . ?
C121 C120 C119 121.3(10) . . ?
C121 C120 H120 119.3 . . ?
C119 C120 H120 119.3 . . ?
C120 C121 C122 120.6(9) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.7 . . ?
C121 C122 C123 119.0(8) . . ?
C121 C122 H122 120.5 . . ?
C123 C122 H122 120.5 . . ?
C122 C123 C118 120.2(7) . . ?
C122 C123 H123 119.9 . . ?
C118 C123 H123 119.9 . . ?
N1 C124 H12A 109.5 . . ?
N1 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
N1 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
N1 C125 H12D 109.5 . . ?
N1 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
N1 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
P2 Au2 Cl2 174.91(7) . . ?
C207 Fe2 C206 41.6(3) . . ?
C207 Fe2 C208 41.0(3) . . ?
C206 Fe2 C208 69.6(3) . . ?
C207 Fe2 C203 162.3(3) . . ?
C206 Fe2 C203 153.4(3) . . ?
C208 Fe2 C203 123.8(3) . . ?
C207 Fe2 C202 126.2(3) . . ?
C206 Fe2 C202 166.5(3) . . ?
C208 Fe2 C202 104.4(3) . . ?
C203 Fe2 C202 39.9(3) . . ?
C207 Fe2 C205 121.1(3) . . ?
C206 Fe2 C205 110.9(3) . . ?
C208 Fe2 C205 153.0(3) . . ?
C203 Fe2 C205 68.3(3) . . ?
C202 Fe2 C205 68.5(3) . . ?
C207 Fe2 C209 69.2(3) . . ?
C206 Fe2 C209 69.1(3) . . ?
C208 Fe2 C209 41.3(3) . . ?
C203 Fe2 C209 104.9(3) . . ?
C202 Fe2 C209 115.0(3) . . ?
C205 Fe2 C209 165.6(3) . . ?
C207 Fe2 C210 69.5(3) . . ?
C206 Fe2 C210 41.4(3) . . ?
C208 Fe2 C210 69.2(3) . . ?
C203 Fe2 C210 117.4(3) . . ?
C202 Fe2 C210 149.2(3) . . ?
C205 Fe2 C210 130.2(3) . . ?
C209 Fe2 C210 40.4(3) . . ?
C207 Fe2 C204 155.8(3) . . ?
C206 Fe2 C204 121.0(3) . . ?
C208 Fe2 C204 162.7(3) . . ?
C203 Fe2 C204 40.7(4) . . ?
C202 Fe2 C204 68.0(3) . . ?
C205 Fe2 C204 40.6(3) . . ?
C209 Fe2 C204 126.1(3) . . ?
C210 Fe2 C204 108.8(3) . . ?
C207 Fe2 C201 108.6(3) . . ?
C206 Fe2 C201 129.9(3) . . ?
C208 Fe2 C201 117.2(3) . . ?
C203 Fe2 C201 67.9(3) . . ?
C202 Fe2 C201 41.0(3) . . ?
C205 Fe2 C201 40.5(3) . . ?
C209 Fe2 C201 150.3(3) . . ?
C210 Fe2 C201 168.7(3) . . ?
C204 Fe2 C201 68.1(3) . . ?
C206 P2 C212 105.5(3) . . ?
C206 P2 C218 106.0(3) . . ?
C212 P2 C218 106.5(3) . . ?
C206 P2 Au2 109.7(2) . . ?
C212 P2 Au2 116.9(2) . . ?
C218 P2 Au2 111.5(2) . . ?
C211 N2 C225 125.3(7) . . ?
C211 N2 C224 119.9(7) . . ?
C225 N2 C224 114.3(7) . . ?
C205 C201 C202 107.0(7) . . ?
C205 C201 C211 130.3(7) . . ?
C202 C201 C211 122.6(7) . . ?
C205 C201 Fe2 68.8(4) . . ?
C202 C201 Fe2 68.6(4) . . ?
C211 C201 Fe2 126.5(5) . . ?
C203 C202 C201 108.3(8) . . ?
C203 C202 Fe2 70.0(5) . . ?
C201 C202 Fe2 70.4(4) . . ?
C203 C202 H202 125.9 . . ?
C201 C202 H202 125.9 . . ?
Fe2 C202 H202 125.3 . . ?
C202 C203 C204 109.1(7) . . ?
C202 C203 Fe2 70.2(6) . . ?
C204 C203 Fe2 70.3(5) . . ?
C202 C203 H203 125.5 . . ?
C204 C203 H203 125.5 . . ?
Fe2 C203 H203 125.6 . . ?
C205 C204 C203 107.2(7) . . ?
C205 C204 Fe2 69.1(5) . . ?
C203 C204 Fe2 69.0(6) . . ?
C205 C204 H204 126.4 . . ?
C203 C204 H204 126.4 . . ?
Fe2 C204 H204 127.0 . . ?
C201 C205 C204 108.4(7) . . ?
C201 C205 Fe2 70.7(4) . . ?
C204 C205 Fe2 70.2(5) . . ?
C201 C205 H205 125.8 . . ?
C204 C205 H205 125.8 . . ?
Fe2 C205 H205 124.9 . . ?
C207 C206 C210 107.6(6) . . ?
C207 C206 P2 125.4(5) . . ?
C210 C206 P2 127.0(5) . . ?
C207 C206 Fe2 69.0(4) . . ?
C210 C206 Fe2 70.6(4) . . ?
P2 C206 Fe2 124.9(4) . . ?
C208 C207 C206 108.6(6) . . ?
C208 C207 Fe2 70.4(4) . . ?
C206 C207 Fe2 69.4(4) . . ?
C208 C207 H207 125.7 . . ?
C206 C207 H207 125.7 . . ?
Fe2 C207 H207 126.1 . . ?
C207 C208 C209 107.2(6) . . ?
C207 C208 Fe2 68.6(4) . . ?
C209 C208 Fe2 69.5(4) . . ?
C207 C208 H208 126.4 . . ?
C209 C208 H208 126.4 . . ?
Fe2 C208 H208 127.1 . . ?
C210 C209 C208 109.0(6) . . ?
C210 C209 Fe2 70.3(4) . . ?
C208 C209 Fe2 69.2(4) . . ?
C210 C209 H209 125.5 . . ?
C208 C209 H209 125.5 . . ?
Fe2 C209 H209 126.6 . . ?
C209 C210 C206 107.5(7) . . ?
C209 C210 Fe2 69.3(4) . . ?
C206 C210 Fe2 68.0(4) . . ?
C209 C210 H210 126.2 . . ?
C206 C210 H210 126.2 . . ?
Fe2 C210 H210 128.0 . . ?
N2 C211 C201 117.5(7) . . ?
N2 C211 S2 122.1(6) . . ?
C201 C211 S2 120.4(6) . . ?
C217 C212 C213 119.9(7) . . ?
C217 C212 P2 120.7(6) . . ?
C213 C212 P2 119.3(5) . . ?
C214 C213 C212 119.1(7) . . ?
C214 C213 H213 120.4 . . ?
C212 C213 H213 120.4 . . ?
C215 C214 C213 120.4(7) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C215 C216 120.3(7) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C217 C216 C215 120.6(7) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C216 C217 C212 119.7(7) . . ?
C216 C217 H217 120.1 . . ?
C212 C217 H217 120.1 . . ?
C223 C218 C219 118.3(7) . . ?
C223 C218 P2 122.7(6) . . ?
C219 C218 P2 118.6(6) . . ?
C220 C219 C218 120.7(8) . . ?
C220 C219 H219 119.7 . . ?
C218 C219 H219 119.7 . . ?
C219 C220 C221 119.7(8) . . ?
C219 C220 H220 120.2 . . ?
C221 C220 H220 120.2 . . ?
C222 C221 C220 120.4(8) . . ?
C222 C221 H221 119.8 . . ?
C220 C221 H221 119.8 . . ?
C221 C222 C223 119.5(8) . . ?
C221 C222 H222 120.2 . . ?
C223 C222 H222 120.2 . . ?
C218 C223 C222 121.3(8) . . ?
C218 C223 H223 119.3 . . ?
C222 C223 H223 119.3 . . ?
N2 C224 H22A 109.5 . . ?
N2 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
N2 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
N2 C225 H22D 109.5 . . ?
N2 C225 H22E 109.5 . . ?
H22D C225 H22E 109.5 . . ?
N2 C225 H22F 109.5 . . ?
H22D C225 H22F 109.5 . . ?
H22E C225 H22F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.173
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.184


#===END


